Starting phenix.real_space_refine on Sat Jul 26 08:37:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.cif Found real_map, /net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.map" model { file = "/net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6uja_20794/07_2025/6uja_20794.cif" } resolution = 3.3 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= 0.003 sd= 0.077 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Ca 5 9.91 5 Mg 1 5.21 5 S 32 5.16 5 C 5149 2.51 5 N 1419 2.21 5 O 1618 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 37 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 8224 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 4242 Number of conformers: 1 Conformer: "" Number of residues, atoms: 593, 4242 Classifications: {'peptide': 593} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 564} Unresolved non-hydrogen bonds: 365 Unresolved non-hydrogen angles: 458 Unresolved non-hydrogen dihedrals: 300 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 4, 'ASN:plan1': 7, 'ASP:plan': 4, 'PHE:plan': 6, 'GLU:plan': 7, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 200 Chain: "B" Number of atoms: 2811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2811 Classifications: {'peptide': 359} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 341} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 11 Chain: "D" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 939 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 134} Link IDs: {'PTRANS': 10, 'TRANS': 165} Chain breaks: 2 Unresolved non-hydrogen bonds: 507 Unresolved non-hydrogen angles: 652 Unresolved non-hydrogen dihedrals: 419 Unresolved non-hydrogen chiralities: 50 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 4, 'TYR:plan': 6, 'ASN:plan1': 7, 'TRP:plan': 3, 'ASP:plan': 5, 'PHE:plan': 5, 'GLU:plan': 14, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 297 Chain: "C" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 18 Unusual residues: {' CA': 4, 'NAG': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 1, ' MG': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 5.87, per 1000 atoms: 0.71 Number of scatterers: 8224 At special positions: 0 Unit cell: (72.63, 100.875, 151.985, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ca 5 19.99 S 32 16.00 Mg 1 11.99 O 1618 8.00 N 1419 7.00 C 5149 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS A 59 " - pdb=" SG CYS A 67 " distance=2.02 Simple disulfide: pdb=" SG CYS A 108 " - pdb=" SG CYS A 128 " distance=2.03 Simple disulfide: pdb=" SG CYS A 142 " - pdb=" SG CYS A 155 " distance=2.03 Simple disulfide: pdb=" SG CYS B 169 " - pdb=" SG CYS B 176 " distance=2.03 Simple disulfide: pdb=" SG CYS B 224 " - pdb=" SG CYS B 265 " distance=2.03 Simple disulfide: pdb=" SG CYS B 365 " - pdb=" SG CYS B 377 " distance=2.05 Simple disulfide: pdb=" SG CYS B 397 " - pdb=" SG CYS B 425 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-2 " MAN C 4 " - " MAN C 5 " ALPHA1-3 " BMA C 3 " - " MAN C 4 " ALPHA1-6 " BMA C 3 " - " MAN C 6 " BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG C 2 " - " BMA C 3 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " NAG-ASN " NAG A2005 " - " ASN A 260 " " NAG B2005 " - " ASN B 360 " " NAG B2010 " - " ASN B 379 " " NAG C 1 " - " ASN A 266 " " NAG E 1 " - " ASN A 44 " " NAG F 1 " - " ASN B 191 " " NAG G 1 " - " ASN B 389 " " NAG H 1 " - " ASN B 414 " Time building additional restraints: 2.43 Conformation dependent library (CDL) restraints added in 1.0 seconds 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2082 Finding SS restraints... Secondary structure from input PDB file: 23 helices and 18 sheets defined 15.8% alpha, 31.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.20 Creating SS restraints... Processing helix chain 'A' and resid 175 through 180 Processing helix chain 'A' and resid 188 through 194 Processing helix chain 'A' and resid 214 through 218 Processing helix chain 'A' and resid 245 through 250 Processing helix chain 'A' and resid 366 through 370 Processing helix chain 'A' and resid 427 through 429 No H-bonds generated for 'chain 'A' and resid 427 through 429' Processing helix chain 'B' and resid 114 through 118 Processing helix chain 'B' and resid 120 through 127 removed outlier: 3.971A pdb=" N SER B 126 " --> pdb=" O LYS B 123 " (cutoff:3.500A) Processing helix chain 'B' and resid 128 through 135 Processing helix chain 'B' and resid 169 through 173 Processing helix chain 'B' and resid 191 through 201 Processing helix chain 'B' and resid 213 through 224 Processing helix chain 'B' and resid 224 through 229 Processing helix chain 'B' and resid 250 through 256 Processing helix chain 'B' and resid 282 through 293 Processing helix chain 'B' and resid 305 through 311 Processing helix chain 'B' and resid 312 through 316 Processing helix chain 'B' and resid 330 through 343 Processing helix chain 'D' and resid 45 through 55 Processing helix chain 'D' and resid 90 through 95 removed outlier: 3.985A pdb=" N PHE D 95 " --> pdb=" O ILE D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 108 through 115 removed outlier: 3.582A pdb=" N ALA D 114 " --> pdb=" O GLU D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 181 Processing helix chain 'D' and resid 215 through 224 removed outlier: 4.301A pdb=" N LEU D 218 " --> pdb=" O ARG D 215 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N THR D 220 " --> pdb=" O ASP D 217 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N HIS D 222 " --> pdb=" O ALA D 219 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 9 through 12 removed outlier: 4.277A pdb=" N THR A 412 " --> pdb=" O ASP A 421 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N ILE A 423 " --> pdb=" O GLY A 410 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N GLY A 410 " --> pdb=" O ILE A 423 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N GLY A 425 " --> pdb=" O MET A 408 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N MET A 408 " --> pdb=" O GLY A 425 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 23 through 26 Processing sheet with id=AA3, first strand: chain 'A' and resid 79 through 81 removed outlier: 7.049A pdb=" N ASP A 84 " --> pdb=" O TYR A 80 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 87 through 88 Processing sheet with id=AA5, first strand: chain 'A' and resid 98 through 101 Processing sheet with id=AA6, first strand: chain 'A' and resid 160 through 164 removed outlier: 3.680A pdb=" N SER A 160 " --> pdb=" O GLY A 172 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG A 168 " --> pdb=" O THR A 164 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 226 through 229 removed outlier: 6.558A pdb=" N VAL A 253 " --> pdb=" O ASN A 266 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASN A 266 " --> pdb=" O VAL A 253 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N ILE A 255 " --> pdb=" O LEU A 264 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 280 through 283 Processing sheet with id=AA9, first strand: chain 'A' and resid 301 through 303 Processing sheet with id=AB1, first strand: chain 'A' and resid 344 through 348 removed outlier: 6.390A pdb=" N ILE A 344 " --> pdb=" O ALA A 361 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N ALA A 361 " --> pdb=" O ILE A 344 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N ALA A 359 " --> pdb=" O PRO A 346 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY A 348 " --> pdb=" O ASP A 357 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLN A 389 " --> pdb=" O ILE A 375 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 459 through 462 removed outlier: 7.217A pdb=" N LYS A 459 " --> pdb=" O CYS A 472 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N CYS A 472 " --> pdb=" O LYS A 459 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N SER A 471 " --> pdb=" O LEU A 542 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 459 through 462 removed outlier: 7.217A pdb=" N LYS A 459 " --> pdb=" O CYS A 472 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N CYS A 472 " --> pdb=" O LYS A 459 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 453 through 454 Processing sheet with id=AB5, first strand: chain 'B' and resid 63 through 65 removed outlier: 6.581A pdb=" N VAL B 81 " --> pdb=" O HIS B 420 " (cutoff:3.500A) removed outlier: 7.585A pdb=" N HIS B 422 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N ILE B 83 " --> pdb=" O HIS B 422 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 76 through 77 Processing sheet with id=AB7, first strand: chain 'B' and resid 182 through 189 removed outlier: 5.296A pdb=" N HIS B 184 " --> pdb=" O SER B 148 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N SER B 148 " --> pdb=" O HIS B 184 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LEU B 188 " --> pdb=" O LEU B 144 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N LEU B 144 " --> pdb=" O LEU B 188 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N TYR B 103 " --> pdb=" O SER B 139 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ASP B 141 " --> pdb=" O TYR B 103 " (cutoff:3.500A) removed outlier: 8.382A pdb=" N ILE B 320 " --> pdb=" O ILE B 295 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VAL B 297 " --> pdb=" O ILE B 320 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N GLY B 322 " --> pdb=" O VAL B 297 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N PHE B 299 " --> pdb=" O GLY B 322 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 78 through 83 Processing sheet with id=AB9, first strand: chain 'D' and resid 101 through 107 removed outlier: 6.450A pdb=" N GLY D 187 " --> pdb=" O LYS D 144 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS D 144 " --> pdb=" O GLY D 187 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N GLN D 143 " --> pdb=" O TYR D 152 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N TYR D 152 " --> pdb=" O GLN D 143 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TYR D 145 " --> pdb=" O TRP D 150 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N TRP D 150 " --> pdb=" O TYR D 145 " (cutoff:3.500A) 319 hydrogen bonds defined for protein. 813 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: 2.79 Time building geometry restraints manager: 2.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 1905 1.32 - 1.45: 2186 1.45 - 1.58: 4232 1.58 - 1.71: 5 1.71 - 1.84: 50 Bond restraints: 8378 Sorted by residual: bond pdb=" CB HIS B 184 " pdb=" CG HIS B 184 " ideal model delta sigma weight residual 1.497 1.449 0.048 1.40e-02 5.10e+03 1.18e+01 bond pdb=" C5 NAG B2010 " pdb=" O5 NAG B2010 " ideal model delta sigma weight residual 1.413 1.478 -0.065 2.00e-02 2.50e+03 1.07e+01 bond pdb=" C5 NAG H 2 " pdb=" O5 NAG H 2 " ideal model delta sigma weight residual 1.413 1.478 -0.065 2.00e-02 2.50e+03 1.07e+01 bond pdb=" C5 NAG C 2 " pdb=" O5 NAG C 2 " ideal model delta sigma weight residual 1.413 1.478 -0.065 2.00e-02 2.50e+03 1.06e+01 bond pdb=" CG PHE A 1 " pdb=" CD1 PHE A 1 " ideal model delta sigma weight residual 1.384 1.453 -0.069 2.10e-02 2.27e+03 1.06e+01 ... (remaining 8373 not shown) Histogram of bond angle deviations from ideal: 0.00 - 8.10: 11414 8.10 - 16.20: 4 16.20 - 24.30: 0 24.30 - 32.41: 0 32.41 - 40.51: 1 Bond angle restraints: 11419 Sorted by residual: angle pdb=" C2 NAG G 2 " pdb=" N2 NAG G 2 " pdb=" C7 NAG G 2 " ideal model delta sigma weight residual 124.56 165.07 -40.51 3.00e+00 1.11e-01 1.82e+02 angle pdb=" C ALA A 362 " pdb=" N PRO A 363 " pdb=" CA PRO A 363 " ideal model delta sigma weight residual 119.56 127.75 -8.19 1.02e+00 9.61e-01 6.44e+01 angle pdb=" C ALA A 40 " pdb=" N PRO A 41 " pdb=" CA PRO A 41 " ideal model delta sigma weight residual 119.28 128.09 -8.81 1.10e+00 8.26e-01 6.42e+01 angle pdb=" C GLY A 173 " pdb=" N PRO A 174 " pdb=" CA PRO A 174 " ideal model delta sigma weight residual 119.56 127.63 -8.07 1.01e+00 9.80e-01 6.38e+01 angle pdb=" C GLU D 117 " pdb=" N PRO D 118 " pdb=" CA PRO D 118 " ideal model delta sigma weight residual 119.87 128.01 -8.14 1.04e+00 9.25e-01 6.13e+01 ... (remaining 11414 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.38: 5075 21.38 - 42.75: 101 42.75 - 64.13: 26 64.13 - 85.50: 15 85.50 - 106.88: 6 Dihedral angle restraints: 5223 sinusoidal: 1985 harmonic: 3238 Sorted by residual: dihedral pdb=" CB CYS A 142 " pdb=" SG CYS A 142 " pdb=" SG CYS A 155 " pdb=" CB CYS A 155 " ideal model delta sinusoidal sigma weight residual 93.00 37.73 55.27 1 1.00e+01 1.00e-02 4.13e+01 dihedral pdb=" CB CYS B 397 " pdb=" SG CYS B 397 " pdb=" SG CYS B 425 " pdb=" CB CYS B 425 " ideal model delta sinusoidal sigma weight residual -86.00 -118.26 32.26 1 1.00e+01 1.00e-02 1.48e+01 dihedral pdb=" O4 BMA C 3 " pdb=" C4 BMA C 3 " pdb=" C5 BMA C 3 " pdb=" O5 BMA C 3 " ideal model delta sinusoidal sigma weight residual -71.29 -178.17 106.88 1 3.00e+01 1.11e-03 1.38e+01 ... (remaining 5220 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 941 0.072 - 0.143: 295 0.143 - 0.215: 59 0.215 - 0.287: 29 0.287 - 0.359: 18 Chirality restraints: 1342 Sorted by residual: chirality pdb=" C1 BMA C 3 " pdb=" O4 NAG C 2 " pdb=" C2 BMA C 3 " pdb=" O5 BMA C 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.26 -0.14 2.00e-02 2.50e+03 5.14e+01 chirality pdb=" C1 MAN C 4 " pdb=" O3 BMA C 3 " pdb=" C2 MAN C 4 " pdb=" O5 MAN C 4 " both_signs ideal model delta sigma weight residual False 2.40 2.27 0.13 2.00e-02 2.50e+03 4.26e+01 chirality pdb=" C1 MAN C 5 " pdb=" O2 MAN C 4 " pdb=" C2 MAN C 5 " pdb=" O5 MAN C 5 " both_signs ideal model delta sigma weight residual False 2.40 2.34 0.06 2.00e-02 2.50e+03 1.03e+01 ... (remaining 1339 not shown) Planarity restraints: 1516 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 260 " 0.030 2.00e-02 2.50e+03 3.08e-02 1.19e+01 pdb=" CG ASN A 260 " -0.014 2.00e-02 2.50e+03 pdb=" OD1 ASN A 260 " -0.006 2.00e-02 2.50e+03 pdb=" ND2 ASN A 260 " -0.047 2.00e-02 2.50e+03 pdb=" C1 NAG A2005 " 0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 44 " -0.029 2.00e-02 2.50e+03 3.07e-02 1.18e+01 pdb=" CG ASN A 44 " 0.012 2.00e-02 2.50e+03 pdb=" OD1 ASN A 44 " 0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN A 44 " 0.048 2.00e-02 2.50e+03 pdb=" C1 NAG E 1 " -0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 172 " 0.043 2.00e-02 2.50e+03 2.24e-02 1.01e+01 pdb=" CG TYR B 172 " -0.021 2.00e-02 2.50e+03 pdb=" CD1 TYR B 172 " -0.018 2.00e-02 2.50e+03 pdb=" CD2 TYR B 172 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 TYR B 172 " -0.008 2.00e-02 2.50e+03 pdb=" CE2 TYR B 172 " -0.011 2.00e-02 2.50e+03 pdb=" CZ TYR B 172 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR B 172 " 0.032 2.00e-02 2.50e+03 ... (remaining 1513 not shown) Histogram of nonbonded interaction distances: 1.80 - 2.42: 29 2.42 - 3.04: 5151 3.04 - 3.66: 11604 3.66 - 4.28: 18614 4.28 - 4.90: 30127 Nonbonded interactions: 65525 Sorted by model distance: nonbonded pdb=" OD1 ASP D 217 " pdb="MG MG B2002 " model vdw 1.802 2.170 nonbonded pdb=" OE2 GLU B 212 " pdb="MG MG B2002 " model vdw 1.813 2.170 nonbonded pdb=" OG SER B 114 " pdb="MG MG B2002 " model vdw 1.973 2.170 nonbonded pdb=" OD1 ASP A 415 " pdb="CA CA A2003 " model vdw 2.088 2.510 nonbonded pdb=" OD1 ASP A 413 " pdb="CA CA A2003 " model vdw 2.096 2.510 ... (remaining 65520 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.650 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: 0.010 Extract box with map and model: 0.390 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 23.950 Find NCS groups from input model: 0.140 Set up NCS constraints: 0.040 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:3.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7934 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 : 0.014 0.095 8402 Z= 0.788 Angle : 1.501 40.507 11484 Z= 0.987 Chirality : 0.086 0.359 1342 Planarity : 0.006 0.033 1508 Dihedral : 11.587 106.875 3120 Min Nonbonded Distance : 1.802 Molprobity Statistics. All-atom Clashscore : 0.19 Ramachandran Plot: Outliers : 0.18 % Allowed : 2.69 % Favored : 97.13 % Rotamer: Outliers : 0.14 % Allowed : 0.69 % Favored : 99.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.24), residues: 1116 helix: -1.31 (0.37), residues: 132 sheet: 1.12 (0.24), residues: 384 loop : -0.01 (0.25), residues: 600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.007 TRP B 230 HIS 0.006 0.002 HIS B 63 PHE 0.026 0.004 PHE A 276 TYR 0.043 0.006 TYR B 172 ARG 0.004 0.001 ARG B 231 Details of bonding type rmsd link_NAG-ASN : bond 0.06881 ( 8) link_NAG-ASN : angle 2.55928 ( 24) link_ALPHA1-6 : bond 0.05437 ( 1) link_ALPHA1-6 : angle 2.98845 ( 3) link_BETA1-4 : bond 0.06249 ( 6) link_BETA1-4 : angle 3.55638 ( 18) link_ALPHA1-2 : bond 0.07266 ( 1) link_ALPHA1-2 : angle 3.99078 ( 3) link_ALPHA1-3 : bond 0.07331 ( 1) link_ALPHA1-3 : angle 3.58036 ( 3) hydrogen bonds : bond 0.16595 ( 317) hydrogen bonds : angle 8.90277 ( 813) SS BOND : bond 0.00951 ( 7) SS BOND : angle 3.05362 ( 14) covalent geometry : bond 0.01418 ( 8378) covalent geometry : angle 1.48697 (11419) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 133 time to evaluate : 0.884 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 148 ASP cc_start: 0.7565 (t0) cc_final: 0.7257 (t0) REVERT: A 310 GLN cc_start: 0.7968 (mt0) cc_final: 0.7765 (mt0) REVERT: B 135 MET cc_start: 0.8261 (mmm) cc_final: 0.7916 (mmt) REVERT: B 173 ASN cc_start: 0.8626 (t0) cc_final: 0.8402 (t0) outliers start: 1 outliers final: 0 residues processed: 134 average time/residue: 0.2913 time to fit residues: 49.4898 Evaluate side-chains 61 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 61 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 0.6980 chunk 84 optimal weight: 0.8980 chunk 46 optimal weight: 20.0000 chunk 28 optimal weight: 0.8980 chunk 56 optimal weight: 0.9990 chunk 44 optimal weight: 0.8980 chunk 87 optimal weight: 0.9990 chunk 33 optimal weight: 0.6980 chunk 52 optimal weight: 3.9990 chunk 64 optimal weight: 0.5980 chunk 100 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.132954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.098822 restraints weight = 13168.368| |-----------------------------------------------------------------------------| r_work (start): 0.3224 rms_B_bonded: 2.30 r_work: 0.3105 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2982 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.2982 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.1981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 8402 Z= 0.218 Angle : 0.692 9.680 11484 Z= 0.365 Chirality : 0.048 0.192 1342 Planarity : 0.004 0.032 1508 Dihedral : 8.075 86.998 1541 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.09 % Allowed : 2.69 % Favored : 97.22 % Rotamer: Outliers : 1.25 % Allowed : 6.93 % Favored : 91.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.24), residues: 1116 helix: -0.11 (0.45), residues: 126 sheet: 0.87 (0.24), residues: 407 loop : -0.00 (0.26), residues: 583 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 179 HIS 0.004 0.001 HIS A 113 PHE 0.018 0.002 PHE A 276 TYR 0.017 0.002 TYR A 112 ARG 0.007 0.001 ARG D 226 Details of bonding type rmsd link_NAG-ASN : bond 0.01399 ( 8) link_NAG-ASN : angle 3.05558 ( 24) link_ALPHA1-6 : bond 0.00797 ( 1) link_ALPHA1-6 : angle 1.57191 ( 3) link_BETA1-4 : bond 0.01438 ( 6) link_BETA1-4 : angle 3.27941 ( 18) link_ALPHA1-2 : bond 0.00854 ( 1) link_ALPHA1-2 : angle 1.81815 ( 3) link_ALPHA1-3 : bond 0.01829 ( 1) link_ALPHA1-3 : angle 1.13581 ( 3) hydrogen bonds : bond 0.04592 ( 317) hydrogen bonds : angle 6.73891 ( 813) SS BOND : bond 0.00648 ( 7) SS BOND : angle 2.52599 ( 14) covalent geometry : bond 0.00498 ( 8378) covalent geometry : angle 0.66015 (11419) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 74 time to evaluate : 0.917 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 146 ASP cc_start: 0.9025 (t0) cc_final: 0.8278 (t0) REVERT: A 165 LYS cc_start: 0.8404 (pttt) cc_final: 0.8181 (pttt) REVERT: A 310 GLN cc_start: 0.8530 (mt0) cc_final: 0.8299 (mt0) REVERT: B 103 TYR cc_start: 0.8824 (m-80) cc_final: 0.8579 (m-80) REVERT: B 135 MET cc_start: 0.8896 (mmm) cc_final: 0.8498 (mmt) outliers start: 9 outliers final: 5 residues processed: 80 average time/residue: 0.2159 time to fit residues: 24.1069 Evaluate side-chains 65 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 60 time to evaluate : 0.971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 42 optimal weight: 0.5980 chunk 10 optimal weight: 0.5980 chunk 95 optimal weight: 2.9990 chunk 94 optimal weight: 4.9990 chunk 31 optimal weight: 0.5980 chunk 62 optimal weight: 2.9990 chunk 14 optimal weight: 0.0070 chunk 81 optimal weight: 0.5980 chunk 50 optimal weight: 9.9990 chunk 103 optimal weight: 20.0000 chunk 91 optimal weight: 0.6980 overall best weight: 0.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.132888 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.098150 restraints weight = 13366.598| |-----------------------------------------------------------------------------| r_work (start): 0.3211 rms_B_bonded: 2.37 r_work: 0.3095 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.2971 rms_B_bonded: 4.33 restraints_weight: 0.2500 r_work (final): 0.2971 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.2494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 8402 Z= 0.146 Angle : 0.586 9.615 11484 Z= 0.303 Chirality : 0.047 0.238 1342 Planarity : 0.004 0.033 1508 Dihedral : 7.036 74.164 1541 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.08 % Allowed : 6.09 % Favored : 91.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.25), residues: 1116 helix: 0.20 (0.48), residues: 127 sheet: 0.57 (0.24), residues: 422 loop : -0.00 (0.26), residues: 567 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 179 HIS 0.008 0.001 HIS B 422 PHE 0.013 0.001 PHE A 276 TYR 0.014 0.002 TYR A 112 ARG 0.006 0.001 ARG D 226 Details of bonding type rmsd link_NAG-ASN : bond 0.00903 ( 8) link_NAG-ASN : angle 3.15818 ( 24) link_ALPHA1-6 : bond 0.01167 ( 1) link_ALPHA1-6 : angle 1.11481 ( 3) link_BETA1-4 : bond 0.01266 ( 6) link_BETA1-4 : angle 2.93759 ( 18) link_ALPHA1-2 : bond 0.00597 ( 1) link_ALPHA1-2 : angle 1.50004 ( 3) link_ALPHA1-3 : bond 0.01331 ( 1) link_ALPHA1-3 : angle 1.53434 ( 3) hydrogen bonds : bond 0.03468 ( 317) hydrogen bonds : angle 6.06617 ( 813) SS BOND : bond 0.00336 ( 7) SS BOND : angle 1.35862 ( 14) covalent geometry : bond 0.00322 ( 8378) covalent geometry : angle 0.55360 (11419) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 64 time to evaluate : 1.122 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 146 ASP cc_start: 0.9022 (t0) cc_final: 0.8804 (t0) REVERT: A 162 ASP cc_start: 0.8567 (OUTLIER) cc_final: 0.8289 (t70) REVERT: A 400 MET cc_start: 0.9317 (ptm) cc_final: 0.9107 (ptm) REVERT: B 103 TYR cc_start: 0.8853 (m-80) cc_final: 0.8557 (m-80) REVERT: D 224 MET cc_start: 0.8874 (mmm) cc_final: 0.8160 (mtt) outliers start: 15 outliers final: 8 residues processed: 73 average time/residue: 0.2107 time to fit residues: 22.0346 Evaluate side-chains 66 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 57 time to evaluate : 0.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 162 ASP Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 320 ILE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 15 optimal weight: 0.5980 chunk 35 optimal weight: 1.9990 chunk 24 optimal weight: 0.9980 chunk 107 optimal weight: 10.0000 chunk 106 optimal weight: 10.0000 chunk 78 optimal weight: 0.3980 chunk 8 optimal weight: 0.9990 chunk 26 optimal weight: 0.0980 chunk 11 optimal weight: 0.5980 chunk 79 optimal weight: 0.5980 chunk 69 optimal weight: 0.0670 overall best weight: 0.3518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 202 GLN D 222 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.133277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.098452 restraints weight = 13162.386| |-----------------------------------------------------------------------------| r_work (start): 0.3219 rms_B_bonded: 2.34 r_work: 0.3103 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.2979 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2979 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 0.2805 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8402 Z= 0.120 Angle : 0.544 8.977 11484 Z= 0.278 Chirality : 0.046 0.255 1342 Planarity : 0.004 0.035 1508 Dihedral : 6.432 65.159 1541 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 1.39 % Allowed : 8.31 % Favored : 90.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.25), residues: 1116 helix: 0.30 (0.49), residues: 129 sheet: 0.75 (0.24), residues: 421 loop : -0.10 (0.26), residues: 566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 179 HIS 0.005 0.001 HIS D 222 PHE 0.011 0.001 PHE A 276 TYR 0.012 0.001 TYR B 103 ARG 0.004 0.000 ARG D 226 Details of bonding type rmsd link_NAG-ASN : bond 0.01080 ( 8) link_NAG-ASN : angle 2.93999 ( 24) link_ALPHA1-6 : bond 0.01066 ( 1) link_ALPHA1-6 : angle 1.13331 ( 3) link_BETA1-4 : bond 0.01145 ( 6) link_BETA1-4 : angle 2.71111 ( 18) link_ALPHA1-2 : bond 0.00451 ( 1) link_ALPHA1-2 : angle 1.47141 ( 3) link_ALPHA1-3 : bond 0.01182 ( 1) link_ALPHA1-3 : angle 1.78835 ( 3) hydrogen bonds : bond 0.02980 ( 317) hydrogen bonds : angle 5.66761 ( 813) SS BOND : bond 0.00173 ( 7) SS BOND : angle 1.02050 ( 14) covalent geometry : bond 0.00261 ( 8378) covalent geometry : angle 0.51483 (11419) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 72 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 62 time to evaluate : 0.856 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.7989 (t0) cc_final: 0.7708 (t0) REVERT: A 146 ASP cc_start: 0.8967 (t0) cc_final: 0.8738 (t0) REVERT: B 103 TYR cc_start: 0.8845 (m-80) cc_final: 0.8597 (m-10) REVERT: D 224 MET cc_start: 0.8852 (mmm) cc_final: 0.8182 (mtt) outliers start: 10 outliers final: 5 residues processed: 66 average time/residue: 0.2158 time to fit residues: 20.2711 Evaluate side-chains 64 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 59 time to evaluate : 1.015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 64 optimal weight: 0.9980 chunk 18 optimal weight: 1.9990 chunk 34 optimal weight: 1.9990 chunk 41 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 chunk 57 optimal weight: 0.0170 chunk 36 optimal weight: 0.6980 chunk 98 optimal weight: 4.9990 chunk 11 optimal weight: 0.8980 chunk 60 optimal weight: 0.9980 chunk 87 optimal weight: 0.8980 overall best weight: 0.7018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 73 ASN D 222 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.130268 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.095574 restraints weight = 13167.834| |-----------------------------------------------------------------------------| r_work (start): 0.3171 rms_B_bonded: 2.35 r_work: 0.3049 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.2922 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.2922 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.3071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8402 Z= 0.182 Angle : 0.587 9.666 11484 Z= 0.298 Chirality : 0.047 0.260 1342 Planarity : 0.004 0.038 1508 Dihedral : 6.350 59.363 1541 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 2.35 % Allowed : 7.48 % Favored : 90.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.25), residues: 1116 helix: 0.24 (0.49), residues: 129 sheet: 0.73 (0.24), residues: 418 loop : -0.20 (0.26), residues: 569 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 179 HIS 0.005 0.001 HIS B 161 PHE 0.015 0.002 PHE A 326 TYR 0.016 0.002 TYR A 112 ARG 0.004 0.001 ARG A 245 Details of bonding type rmsd link_NAG-ASN : bond 0.01190 ( 8) link_NAG-ASN : angle 3.02649 ( 24) link_ALPHA1-6 : bond 0.00599 ( 1) link_ALPHA1-6 : angle 1.16191 ( 3) link_BETA1-4 : bond 0.01230 ( 6) link_BETA1-4 : angle 2.84794 ( 18) link_ALPHA1-2 : bond 0.00692 ( 1) link_ALPHA1-2 : angle 1.43308 ( 3) link_ALPHA1-3 : bond 0.01297 ( 1) link_ALPHA1-3 : angle 1.92481 ( 3) hydrogen bonds : bond 0.03251 ( 317) hydrogen bonds : angle 5.64921 ( 813) SS BOND : bond 0.00265 ( 7) SS BOND : angle 1.00134 ( 14) covalent geometry : bond 0.00417 ( 8378) covalent geometry : angle 0.55789 (11419) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 64 time to evaluate : 0.956 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8254 (t0) cc_final: 0.7953 (t0) REVERT: A 118 MET cc_start: 0.8245 (OUTLIER) cc_final: 0.7870 (ptt) REVERT: B 103 TYR cc_start: 0.8923 (m-80) cc_final: 0.8641 (m-80) REVERT: B 355 GLN cc_start: 0.8527 (tp-100) cc_final: 0.8169 (tp-100) REVERT: B 371 LYS cc_start: 0.7466 (mmtt) cc_final: 0.7077 (mmmt) REVERT: D 224 MET cc_start: 0.8858 (mmm) cc_final: 0.8156 (mtt) outliers start: 17 outliers final: 10 residues processed: 73 average time/residue: 0.2062 time to fit residues: 21.4396 Evaluate side-chains 74 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 63 time to evaluate : 0.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 421 ASP Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 21 optimal weight: 0.8980 chunk 57 optimal weight: 6.9990 chunk 75 optimal weight: 0.6980 chunk 78 optimal weight: 0.1980 chunk 56 optimal weight: 1.9990 chunk 0 optimal weight: 0.5980 chunk 91 optimal weight: 0.8980 chunk 12 optimal weight: 0.9980 chunk 83 optimal weight: 0.8980 chunk 66 optimal weight: 1.9990 chunk 95 optimal weight: 3.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 222 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.130152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.095386 restraints weight = 13201.076| |-----------------------------------------------------------------------------| r_work (start): 0.3168 rms_B_bonded: 2.30 r_work: 0.3053 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2928 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.2928 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8348 moved from start: 0.3272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 8402 Z= 0.168 Angle : 0.561 9.414 11484 Z= 0.285 Chirality : 0.047 0.261 1342 Planarity : 0.004 0.034 1508 Dihedral : 6.204 55.516 1541 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 4.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 2.08 % Allowed : 8.17 % Favored : 89.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.25), residues: 1116 helix: 0.18 (0.49), residues: 129 sheet: 0.74 (0.24), residues: 414 loop : -0.26 (0.26), residues: 573 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP A 179 HIS 0.004 0.001 HIS B 161 PHE 0.013 0.001 PHE A 276 TYR 0.014 0.001 TYR A 112 ARG 0.003 0.000 ARG A 245 Details of bonding type rmsd link_NAG-ASN : bond 0.01071 ( 8) link_NAG-ASN : angle 2.87953 ( 24) link_ALPHA1-6 : bond 0.00852 ( 1) link_ALPHA1-6 : angle 1.14688 ( 3) link_BETA1-4 : bond 0.01017 ( 6) link_BETA1-4 : angle 2.76136 ( 18) link_ALPHA1-2 : bond 0.00493 ( 1) link_ALPHA1-2 : angle 1.34825 ( 3) link_ALPHA1-3 : bond 0.01398 ( 1) link_ALPHA1-3 : angle 1.93644 ( 3) hydrogen bonds : bond 0.03039 ( 317) hydrogen bonds : angle 5.57973 ( 813) SS BOND : bond 0.00218 ( 7) SS BOND : angle 0.90895 ( 14) covalent geometry : bond 0.00383 ( 8378) covalent geometry : angle 0.53304 (11419) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 67 time to evaluate : 0.947 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8253 (t0) cc_final: 0.7906 (t0) REVERT: A 379 ARG cc_start: 0.8220 (OUTLIER) cc_final: 0.7641 (mtt-85) REVERT: B 103 TYR cc_start: 0.8957 (m-80) cc_final: 0.8602 (m-80) REVERT: B 355 GLN cc_start: 0.8595 (tp-100) cc_final: 0.8202 (tp-100) REVERT: B 371 LYS cc_start: 0.7437 (mmtt) cc_final: 0.7050 (mmmt) REVERT: D 224 MET cc_start: 0.8845 (mmm) cc_final: 0.8163 (mtt) outliers start: 15 outliers final: 9 residues processed: 75 average time/residue: 0.2267 time to fit residues: 23.5546 Evaluate side-chains 73 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 63 time to evaluate : 0.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 379 ARG Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 421 ASP Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 106 optimal weight: 9.9990 chunk 55 optimal weight: 4.9990 chunk 102 optimal weight: 20.0000 chunk 91 optimal weight: 0.5980 chunk 15 optimal weight: 0.7980 chunk 64 optimal weight: 0.9990 chunk 69 optimal weight: 0.9990 chunk 95 optimal weight: 4.9990 chunk 82 optimal weight: 0.9980 chunk 25 optimal weight: 0.7980 chunk 68 optimal weight: 0.9980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 377 ASN ** D 222 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 = 0.3701 r_free = 0.3701 target = 0.128846 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.094136 restraints weight = 13219.811| |-----------------------------------------------------------------------------| r_work (start): 0.3147 rms_B_bonded: 2.29 r_work: 0.3034 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2910 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.2910 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8379 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 8402 Z= 0.204 Angle : 0.593 9.771 11484 Z= 0.301 Chirality : 0.048 0.253 1342 Planarity : 0.004 0.038 1508 Dihedral : 6.270 51.916 1541 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 4.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 2.22 % Allowed : 9.00 % Favored : 88.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.25), residues: 1116 helix: 0.20 (0.49), residues: 126 sheet: 0.69 (0.24), residues: 412 loop : -0.37 (0.25), residues: 578 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A 179 HIS 0.004 0.001 HIS B 161 PHE 0.015 0.002 PHE A 276 TYR 0.017 0.002 TYR A 112 ARG 0.005 0.001 ARG A 245 Details of bonding type rmsd link_NAG-ASN : bond 0.01119 ( 8) link_NAG-ASN : angle 2.86741 ( 24) link_ALPHA1-6 : bond 0.00722 ( 1) link_ALPHA1-6 : angle 1.21982 ( 3) link_BETA1-4 : bond 0.01114 ( 6) link_BETA1-4 : angle 2.84505 ( 18) link_ALPHA1-2 : bond 0.00543 ( 1) link_ALPHA1-2 : angle 1.33651 ( 3) link_ALPHA1-3 : bond 0.01479 ( 1) link_ALPHA1-3 : angle 2.06210 ( 3) hydrogen bonds : bond 0.03206 ( 317) hydrogen bonds : angle 5.64010 ( 813) SS BOND : bond 0.00291 ( 7) SS BOND : angle 0.99800 ( 14) covalent geometry : bond 0.00472 ( 8378) covalent geometry : angle 0.56618 (11419) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 66 time to evaluate : 1.003 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8329 (t0) cc_final: 0.8079 (t0) REVERT: A 118 MET cc_start: 0.8243 (ptm) cc_final: 0.7913 (ptt) REVERT: B 103 TYR cc_start: 0.9115 (m-80) cc_final: 0.8649 (m-80) REVERT: B 320 ILE cc_start: 0.8862 (tp) cc_final: 0.8515 (pt) REVERT: B 351 GLU cc_start: 0.8507 (tt0) cc_final: 0.8036 (mp0) REVERT: B 355 GLN cc_start: 0.8578 (tp-100) cc_final: 0.8199 (tp-100) REVERT: B 371 LYS cc_start: 0.7539 (mmtt) cc_final: 0.7138 (mmmt) REVERT: D 224 MET cc_start: 0.8733 (mmm) cc_final: 0.8119 (mtt) outliers start: 16 outliers final: 9 residues processed: 75 average time/residue: 0.2228 time to fit residues: 23.1862 Evaluate side-chains 73 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 64 time to evaluate : 0.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 76 optimal weight: 0.7980 chunk 41 optimal weight: 1.9990 chunk 88 optimal weight: 0.5980 chunk 20 optimal weight: 0.9980 chunk 36 optimal weight: 0.9990 chunk 110 optimal weight: 3.9990 chunk 78 optimal weight: 0.7980 chunk 54 optimal weight: 20.0000 chunk 29 optimal weight: 1.9990 chunk 74 optimal weight: 0.7980 chunk 13 optimal weight: 0.5980 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 377 ASN ** D 222 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 = 0.3704 r_free = 0.3704 target = 0.129132 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.094304 restraints weight = 13459.887| |-----------------------------------------------------------------------------| r_work (start): 0.3151 rms_B_bonded: 2.31 r_work: 0.3038 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2911 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.2911 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 moved from start: 0.3584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 8402 Z= 0.179 Angle : 0.571 9.707 11484 Z= 0.290 Chirality : 0.047 0.247 1342 Planarity : 0.004 0.031 1508 Dihedral : 6.185 53.437 1541 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 4.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 2.35 % Allowed : 8.73 % Favored : 88.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.25), residues: 1116 helix: 0.26 (0.49), residues: 126 sheet: 0.73 (0.24), residues: 413 loop : -0.38 (0.25), residues: 577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 230 HIS 0.003 0.001 HIS B 161 PHE 0.013 0.001 PHE A 276 TYR 0.015 0.002 TYR A 112 ARG 0.005 0.000 ARG A 379 Details of bonding type rmsd link_NAG-ASN : bond 0.01159 ( 8) link_NAG-ASN : angle 2.75054 ( 24) link_ALPHA1-6 : bond 0.00829 ( 1) link_ALPHA1-6 : angle 1.17291 ( 3) link_BETA1-4 : bond 0.01089 ( 6) link_BETA1-4 : angle 2.82603 ( 18) link_ALPHA1-2 : bond 0.00521 ( 1) link_ALPHA1-2 : angle 1.34039 ( 3) link_ALPHA1-3 : bond 0.01395 ( 1) link_ALPHA1-3 : angle 2.01214 ( 3) hydrogen bonds : bond 0.03045 ( 317) hydrogen bonds : angle 5.55136 ( 813) SS BOND : bond 0.00266 ( 7) SS BOND : angle 0.84753 ( 14) covalent geometry : bond 0.00410 ( 8378) covalent geometry : angle 0.54480 (11419) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 65 time to evaluate : 0.893 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8296 (t0) cc_final: 0.8061 (t0) REVERT: A 118 MET cc_start: 0.8268 (ptm) cc_final: 0.7997 (ptt) REVERT: B 103 TYR cc_start: 0.9112 (m-80) cc_final: 0.8669 (m-80) REVERT: B 320 ILE cc_start: 0.8869 (tp) cc_final: 0.8505 (pt) REVERT: B 351 GLU cc_start: 0.8521 (tt0) cc_final: 0.8034 (mp0) REVERT: B 355 GLN cc_start: 0.8575 (tp-100) cc_final: 0.8185 (tp-100) REVERT: B 371 LYS cc_start: 0.7532 (mmtt) cc_final: 0.7138 (mmmt) REVERT: D 224 MET cc_start: 0.8688 (mmm) cc_final: 0.8082 (mtt) outliers start: 17 outliers final: 10 residues processed: 76 average time/residue: 0.2212 time to fit residues: 23.0768 Evaluate side-chains 73 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 63 time to evaluate : 0.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 379 ARG Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 87 optimal weight: 1.9990 chunk 58 optimal weight: 2.9990 chunk 44 optimal weight: 3.9990 chunk 68 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 17 optimal weight: 0.9980 chunk 92 optimal weight: 3.9990 chunk 70 optimal weight: 0.0980 chunk 28 optimal weight: 1.9990 chunk 99 optimal weight: 9.9990 chunk 63 optimal weight: 0.6980 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.126886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3142 r_free = 0.3142 target = 0.091935 restraints weight = 13611.228| |-----------------------------------------------------------------------------| r_work (start): 0.3109 rms_B_bonded: 2.36 r_work: 0.2995 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2869 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2869 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.3762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 8402 Z= 0.270 Angle : 0.650 10.399 11484 Z= 0.329 Chirality : 0.049 0.244 1342 Planarity : 0.004 0.049 1508 Dihedral : 6.482 59.727 1541 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 5.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.67 % Favored : 96.33 % Rotamer: Outliers : 1.94 % Allowed : 9.70 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.24), residues: 1116 helix: 0.03 (0.48), residues: 125 sheet: 0.57 (0.25), residues: 407 loop : -0.54 (0.25), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 179 HIS 0.005 0.001 HIS B 161 PHE 0.019 0.002 PHE A 326 TYR 0.020 0.002 TYR A 112 ARG 0.004 0.001 ARG A 245 Details of bonding type rmsd link_NAG-ASN : bond 0.01311 ( 8) link_NAG-ASN : angle 2.83230 ( 24) link_ALPHA1-6 : bond 0.00576 ( 1) link_ALPHA1-6 : angle 1.32647 ( 3) link_BETA1-4 : bond 0.01063 ( 6) link_BETA1-4 : angle 3.04533 ( 18) link_ALPHA1-2 : bond 0.00563 ( 1) link_ALPHA1-2 : angle 1.28331 ( 3) link_ALPHA1-3 : bond 0.01583 ( 1) link_ALPHA1-3 : angle 2.13899 ( 3) hydrogen bonds : bond 0.03445 ( 317) hydrogen bonds : angle 5.78453 ( 813) SS BOND : bond 0.00357 ( 7) SS BOND : angle 1.14848 ( 14) covalent geometry : bond 0.00630 ( 8378) covalent geometry : angle 0.62401 (11419) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 66 time to evaluate : 1.117 Fit side-chains revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8324 (t0) cc_final: 0.8100 (t0) REVERT: A 118 MET cc_start: 0.8335 (ptm) cc_final: 0.8105 (ptt) REVERT: A 275 TYR cc_start: 0.9062 (OUTLIER) cc_final: 0.8568 (t80) REVERT: B 65 ILE cc_start: 0.7155 (mt) cc_final: 0.6786 (mm) REVERT: B 103 TYR cc_start: 0.9081 (m-80) cc_final: 0.8638 (m-80) REVERT: B 355 GLN cc_start: 0.8536 (tp-100) cc_final: 0.8227 (tp-100) REVERT: B 371 LYS cc_start: 0.7580 (mmtt) cc_final: 0.7112 (mmmt) REVERT: D 224 MET cc_start: 0.8795 (mmm) cc_final: 0.8220 (mtt) outliers start: 14 outliers final: 8 residues processed: 73 average time/residue: 0.3263 time to fit residues: 33.7948 Evaluate side-chains 72 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 63 time to evaluate : 0.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 275 TYR Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 44 optimal weight: 3.9990 chunk 60 optimal weight: 0.6980 chunk 40 optimal weight: 0.0980 chunk 12 optimal weight: 0.8980 chunk 74 optimal weight: 0.9990 chunk 97 optimal weight: 8.9990 chunk 2 optimal weight: 0.7980 chunk 4 optimal weight: 0.6980 chunk 21 optimal weight: 0.4980 chunk 58 optimal weight: 7.9990 chunk 18 optimal weight: 0.5980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.128883 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3177 r_free = 0.3177 target = 0.094110 restraints weight = 13231.660| |-----------------------------------------------------------------------------| r_work (start): 0.3149 rms_B_bonded: 2.33 r_work: 0.3032 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.2904 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.2904 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.3792 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 8402 Z= 0.149 Angle : 0.574 9.464 11484 Z= 0.291 Chirality : 0.047 0.238 1342 Planarity : 0.004 0.036 1508 Dihedral : 6.205 56.913 1541 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 1.52 % Allowed : 9.83 % Favored : 88.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.25), residues: 1116 helix: 0.44 (0.50), residues: 120 sheet: 0.64 (0.25), residues: 407 loop : -0.45 (0.25), residues: 589 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 230 HIS 0.003 0.001 HIS B 161 PHE 0.012 0.001 PHE A 276 TYR 0.017 0.001 TYR B 358 ARG 0.003 0.000 ARG A 303 Details of bonding type rmsd link_NAG-ASN : bond 0.01509 ( 8) link_NAG-ASN : angle 2.64871 ( 24) link_ALPHA1-6 : bond 0.00849 ( 1) link_ALPHA1-6 : angle 1.14547 ( 3) link_BETA1-4 : bond 0.01108 ( 6) link_BETA1-4 : angle 2.77684 ( 18) link_ALPHA1-2 : bond 0.00497 ( 1) link_ALPHA1-2 : angle 1.37584 ( 3) link_ALPHA1-3 : bond 0.01433 ( 1) link_ALPHA1-3 : angle 2.05511 ( 3) hydrogen bonds : bond 0.02934 ( 317) hydrogen bonds : angle 5.54147 ( 813) SS BOND : bond 0.00229 ( 7) SS BOND : angle 0.94959 ( 14) covalent geometry : bond 0.00336 ( 8378) covalent geometry : angle 0.54867 (11419) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2232 Ramachandran restraints generated. 1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 67 time to evaluate : 1.451 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 ASP cc_start: 0.8263 (t0) cc_final: 0.8043 (t0) REVERT: A 275 TYR cc_start: 0.8962 (OUTLIER) cc_final: 0.8510 (t80) REVERT: A 303 ARG cc_start: 0.8262 (ptp-110) cc_final: 0.8034 (ttm-80) REVERT: B 103 TYR cc_start: 0.9085 (m-80) cc_final: 0.8551 (m-80) REVERT: B 268 LYS cc_start: 0.6918 (ttmm) cc_final: 0.6521 (mttp) REVERT: B 320 ILE cc_start: 0.8833 (tp) cc_final: 0.8575 (pt) REVERT: B 355 GLN cc_start: 0.8559 (tp-100) cc_final: 0.8210 (tp-100) REVERT: B 371 LYS cc_start: 0.7526 (mmtt) cc_final: 0.7076 (mmmt) REVERT: B 394 MET cc_start: 0.7911 (ttt) cc_final: 0.6869 (ttp) REVERT: D 224 MET cc_start: 0.8671 (mmm) cc_final: 0.8060 (mtt) outliers start: 11 outliers final: 7 residues processed: 73 average time/residue: 0.3478 time to fit residues: 34.0752 Evaluate side-chains 74 residues out of total 961 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 66 time to evaluate : 1.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 TYR Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain B residue 135 MET Chi-restraints excluded: chain B residue 171 ASP Chi-restraints excluded: chain B residue 301 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 378 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 96 optimal weight: 9.9990 chunk 92 optimal weight: 1.9990 chunk 21 optimal weight: 0.0470 chunk 10 optimal weight: 1.9990 chunk 71 optimal weight: 0.3980 chunk 6 optimal weight: 0.9980 chunk 55 optimal weight: 8.9990 chunk 26 optimal weight: 0.8980 chunk 101 optimal weight: 9.9990 chunk 56 optimal weight: 0.4980 chunk 105 optimal weight: 4.9990 overall best weight: 0.5678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.129282 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.094346 restraints weight = 13449.600| |-----------------------------------------------------------------------------| r_work (start): 0.3149 rms_B_bonded: 2.36 r_work: 0.3033 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2905 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8362 moved from start: 0.3862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 8402 Z= 0.156 Angle : 0.571 9.454 11484 Z= 0.289 Chirality : 0.047 0.234 1342 Planarity : 0.004 0.039 1508 Dihedral : 6.107 56.431 1541 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 1.52 % Allowed : 9.83 % Favored : 88.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.25), residues: 1116 helix: 0.52 (0.51), residues: 120 sheet: 0.66 (0.25), residues: 407 loop : -0.45 (0.25), residues: 589 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 179 HIS 0.003 0.001 HIS B 161 PHE 0.012 0.001 PHE A 276 TYR 0.017 0.001 TYR B 358 ARG 0.006 0.001 ARG D 214 Details of bonding type rmsd link_NAG-ASN : bond 0.01479 ( 8) link_NAG-ASN : angle 2.65827 ( 24) link_ALPHA1-6 : bond 0.00787 ( 1) link_ALPHA1-6 : angle 1.19717 ( 3) link_BETA1-4 : bond 0.01077 ( 6) link_BETA1-4 : angle 2.74123 ( 18) link_ALPHA1-2 : bond 0.00529 ( 1) link_ALPHA1-2 : angle 1.34598 ( 3) link_ALPHA1-3 : bond 0.01321 ( 1) link_ALPHA1-3 : angle 2.04330 ( 3) hydrogen bonds : bond 0.02965 ( 317) hydrogen bonds : angle 5.45762 ( 813) SS BOND : bond 0.00226 ( 7) SS BOND : angle 0.79189 ( 14) covalent geometry : bond 0.00354 ( 8378) covalent geometry : angle 0.54607 (11419) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4747.80 seconds wall clock time: 85 minutes 9.56 seconds (5109.56 seconds total)