Starting phenix.real_space_refine on Wed May 14 11:08:24 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9axl_43969/05_2025/9axl_43969_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/9axl_43969/05_2025/9axl_43969.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/9axl_43969/05_2025/9axl_43969.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9axl_43969/05_2025/9axl_43969.map" model { file = "/net/cci-nas-00/data/ceres_data/9axl_43969/05_2025/9axl_43969_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9axl_43969/05_2025/9axl_43969_neut.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= 0.000 sd= 0.087 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 6 9.91 5 Mg 1 5.21 5 S 72 5.16 5 C 7355 2.51 5 N 2009 2.21 5 O 2305 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 11748 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 4514 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 591, 4484 Classifications: {'peptide': 591} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 36, 'TRANS': 554} Chain breaks: 1 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 29 Conformer: "B" Number of residues, atoms: 591, 4484 Classifications: {'peptide': 591} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 36, 'TRANS': 554} Chain breaks: 1 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 29 bond proxies already assigned to first conformer: 4561 Chain: "B" Number of atoms: 3885 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 524, 3881 Classifications: {'peptide': 524} Incomplete info: {'truncation_to_alanine': 47} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 494} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 154 Unresolved non-hydrogen angles: 194 Unresolved non-hydrogen dihedrals: 126 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 3, 'ASP:plan': 3, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 104 Conformer: "B" Number of residues, atoms: 524, 3881 Classifications: {'peptide': 524} Incomplete info: {'truncation_to_alanine': 47} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 494} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 154 Unresolved non-hydrogen angles: 194 Unresolved non-hydrogen dihedrals: 126 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 3, 'ASP:plan': 3, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 104 bond proxies already assigned to first conformer: 3942 Chain: "H" Number of atoms: 1698 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 227, 1681 Classifications: {'peptide': 227} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 213} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'HIS:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 35 Conformer: "B" Number of residues, atoms: 227, 1681 Classifications: {'peptide': 227} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 213} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'HIS:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 35 bond proxies already assigned to first conformer: 1706 Chain: "L" Number of atoms: 1637 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 213, 1637 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 201} Chain: "A" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "B" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Unusual residues: {' CA': 2, ' MG': 1} Classifications: {'undetermined': 3, 'water': 7} Link IDs: {None: 9} Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N AARG A 276 " occ=0.73 ... (20 atoms not shown) pdb=" NH2BARG A 276 " occ=0.27 residue: pdb=" N AHIS A 587 " occ=0.67 ... (18 atoms not shown) pdb=" NE2BHIS A 587 " occ=0.33 residue: pdb=" N AARG H 98 " occ=0.43 ... (20 atoms not shown) pdb=" NH2BARG H 98 " occ=0.57 residue: pdb=" N CYS L 213 " occ=0.00 ... (5 atoms not shown) pdb=" OXT CYS L 213 " occ=0.00 Time building chain proxies: 11.39, per 1000 atoms: 0.97 Number of scatterers: 11748 At special positions: 0 Unit cell: (86, 105.78, 190.06, 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 6 19.99 S 72 16.00 Mg 1 11.99 O 2305 8.00 N 2009 7.00 C 7355 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=21, symmetry=0 Simple disulfide: pdb=" SG CYS A 56 " - pdb=" SG CYS A 65 " distance=2.03 Simple disulfide: pdb=" SG CYS A 107 " - pdb=" SG CYS A 130 " distance=2.03 Simple disulfide: pdb=" SG CYS A 146 " - pdb=" SG CYS A 167 " distance=2.02 Simple disulfide: pdb=" SG CYS A 473 " - pdb=" SG CYS A 484 " distance=2.03 Simple disulfide: pdb=" SG CYS A 490 " - pdb=" SG CYS A 545 " distance=2.03 Simple disulfide: pdb=" SG CYS B 13 " - pdb=" SG CYS B 435 " distance=2.03 Simple disulfide: pdb=" SG CYS B 16 " - pdb=" SG CYS B 38 " distance=2.03 Simple disulfide: pdb=" SG CYS B 26 " - pdb=" SG CYS B 49 " distance=2.03 Simple disulfide: pdb=" SG CYS B 177 " - pdb=" SG CYS B 184 " distance=2.03 Simple disulfide: pdb=" SG CYS B 232 " - pdb=" SG CYS B 273 " distance=2.03 Simple disulfide: pdb=" SG CYS B 374 " - pdb=" SG CYS B 386 " distance=2.04 Simple disulfide: pdb=" SG CYS B 437 " - pdb=" SG CYS B 457 " distance=2.03 Simple disulfide: pdb=" SG CYS B 448 " - pdb=" SG CYS B 460 " distance=2.03 Simple disulfide: pdb=" SG CYS B 462 " - pdb=" SG CYS B 471 " distance=2.03 Simple disulfide: pdb=" SG CYS B 473 " - pdb=" SG CYS B 503 " distance=2.03 Simple disulfide: pdb=" SG CYS B 508 " - pdb=" SG CYS B 521 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.04 Simple disulfide: pdb=" SG CYS H 140 " - pdb=" SG CYS L 213 " distance=2.03 Simple disulfide: pdb=" SG CYS H 152 " - pdb=" SG CYS H 207 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 87 " distance=2.04 Simple disulfide: pdb=" SG CYS L 133 " - pdb=" SG ACYS L 193 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.44 Conformation dependent library (CDL) restraints added in 2.6 seconds 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2866 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 30 sheets defined 12.6% alpha, 29.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.49 Creating SS restraints... Processing helix chain 'A' and resid 151 through 158 removed outlier: 3.723A pdb=" N TYR A 155 " --> pdb=" O LEU A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 192 Processing helix chain 'A' and resid 200 through 206 Processing helix chain 'A' and resid 259 through 264 removed outlier: 4.048A pdb=" N THR A 263 " --> pdb=" O THR A 259 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 519 removed outlier: 3.692A pdb=" N ARG A 519 " --> pdb=" O ARG A 516 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 8 removed outlier: 3.888A pdb=" N ARG B 8 " --> pdb=" O CYS B 5 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 20 removed outlier: 4.483A pdb=" N SER B 20 " --> pdb=" O CYS B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 47 Processing helix chain 'B' and resid 50 through 52 No H-bonds generated for 'chain 'B' and resid 50 through 52' Processing helix chain 'B' and resid 121 through 130 removed outlier: 5.280A pdb=" N ASP B 126 " --> pdb=" O SER B 123 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ASP B 127 " --> pdb=" O MET B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 133 through 142 removed outlier: 3.698A pdb=" N LYS B 137 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR B 140 " --> pdb=" O THR B 136 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN B 141 " --> pdb=" O LYS B 137 " (cutoff:3.500A) Processing helix chain 'B' and resid 161 through 165 Processing helix chain 'B' and resid 169 through 173 removed outlier: 3.585A pdb=" N LEU B 173 " --> pdb=" O PRO B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 208 removed outlier: 3.961A pdb=" N ASN B 204 " --> pdb=" O VAL B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 232 Processing helix chain 'B' and resid 232 through 237 Processing helix chain 'B' and resid 260 through 264 Processing helix chain 'B' and resid 281 through 286 removed outlier: 3.654A pdb=" N SER B 284 " --> pdb=" O TYR B 281 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N THR B 285 " --> pdb=" O SER B 282 " (cutoff:3.500A) Processing helix chain 'B' and resid 291 through 302 Processing helix chain 'B' and resid 312 through 323 removed outlier: 4.632A pdb=" N ASN B 316 " --> pdb=" O GLU B 312 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N LEU B 317 " --> pdb=" O ASN B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 339 through 354 removed outlier: 3.926A pdb=" N LYS B 354 " --> pdb=" O LYS B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 435 through 439 removed outlier: 3.587A pdb=" N ALA B 439 " --> pdb=" O ALA B 436 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 497 removed outlier: 3.648A pdb=" N SER B 496 " --> pdb=" O PRO B 493 " (cutoff:3.500A) Processing helix chain 'H' and resid 64 through 68 Processing helix chain 'H' and resid 168 through 170 No H-bonds generated for 'chain 'H' and resid 168 through 170' Processing helix chain 'L' and resid 120 through 127 Processing helix chain 'L' and resid 182 through 187 Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 64 removed outlier: 3.564A pdb=" N THR A 9 " --> pdb=" O VAL A 447 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N SER A 420 " --> pdb=" O GLY A 438 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 23 through 27 Processing sheet with id=AA3, first strand: chain 'A' and resid 75 through 79 removed outlier: 3.500A pdb=" N GLU A 75 " --> pdb=" O THR A 86 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 96 through 100 removed outlier: 3.831A pdb=" N SER A 96 " --> pdb=" O CYS A 107 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 172 through 175 removed outlier: 3.804A pdb=" N SER A 172 " --> pdb=" O GLY A 184 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 239 through 240 removed outlier: 3.662A pdb=" N HIS A 278 " --> pdb=" O ILE A 269 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 293 through 296 removed outlier: 3.542A pdb=" N LEU A 345 " --> pdb=" O LEU A 330 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 314 through 315 Processing sheet with id=AA9, first strand: chain 'A' and resid 360 through 364 removed outlier: 6.165A pdb=" N ASP A 373 " --> pdb=" O LEU A 363 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN A 405 " --> pdb=" O VAL A 391 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 394 through 395 Processing sheet with id=AB2, first strand: chain 'A' and resid 522 through 523 removed outlier: 5.322A pdb=" N VAL A 454 " --> pdb=" O AHIS A 587 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB4, first strand: chain 'A' and resid 530 through 536 Processing sheet with id=AB5, first strand: chain 'B' and resid 38 through 39 Processing sheet with id=AB6, first strand: chain 'B' and resid 60 through 65 removed outlier: 6.236A pdb=" N ARG B 87 " --> pdb=" O LEU B 64 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 83 through 84 removed outlier: 3.681A pdb=" N ALA B 372 " --> pdb=" O ILE B 380 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 194 through 197 removed outlier: 3.680A pdb=" N LEU B 194 " --> pdb=" O PHE B 153 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N LEU B 196 " --> pdb=" O ILE B 151 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ILE B 151 " --> pdb=" O LEU B 196 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR B 116 " --> pdb=" O GLY B 152 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR B 250 " --> pdb=" O ALA B 309 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N THR B 311 " --> pdb=" O THR B 250 " (cutoff:3.500A) removed outlier: 8.637A pdb=" N THR B 329 " --> pdb=" O ILE B 304 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N LEU B 306 " --> pdb=" O THR B 329 " (cutoff:3.500A) removed outlier: 7.909A pdb=" N GLY B 331 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N PHE B 308 " --> pdb=" O GLY B 331 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N LEU B 333 " --> pdb=" O PHE B 308 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N VAL B 310 " --> pdb=" O LEU B 333 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 454 through 456 removed outlier: 3.533A pdb=" N GLU B 456 " --> pdb=" O VAL B 459 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 466 through 467 removed outlier: 3.834A pdb=" N CYS B 473 " --> pdb=" O LEU B 467 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 499 through 501 Processing sheet with id=AC3, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AC4, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.697A pdb=" N MET H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N TYR H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N TRP H 36 " --> pdb=" O ILE H 48 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 132 through 136 removed outlier: 6.171A pdb=" N TYR H 187 " --> pdb=" O GLY H 156 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 132 through 136 removed outlier: 6.171A pdb=" N TYR H 187 " --> pdb=" O GLY H 156 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 165 through 166 removed outlier: 3.678A pdb=" N THR H 165 " --> pdb=" O ASN H 208 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'L' and resid 5 through 6 removed outlier: 3.666A pdb=" N THR L 5 " --> pdb=" O SER L 24 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N SER L 69 " --> pdb=" O SER L 66 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N SER L 66 " --> pdb=" O SER L 69 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'L' and resid 10 through 13 removed outlier: 3.615A pdb=" N ALA L 13 " --> pdb=" O GLU L 104 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'L' and resid 47 through 48 Processing sheet with id=AD2, first strand: chain 'L' and resid 113 through 117 removed outlier: 5.893A pdb=" N TYR L 172 " --> pdb=" O ASN L 137 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'L' and resid 144 through 149 411 hydrogen bonds defined for protein. 1034 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: 3.90 Time building geometry restraints manager: 2.92 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.85 - 1.19: 1 1.19 - 1.52: 10305 1.52 - 1.86: 1696 1.86 - 2.20: 0 2.20 - 2.54: 1 Bond restraints: 12003 Sorted by residual: bond pdb=" CB PRO B 363 " pdb=" CG PRO B 363 " ideal model delta sigma weight residual 1.492 2.539 -1.047 5.00e-02 4.00e+02 4.39e+02 bond pdb=" CG PRO B 363 " pdb=" CD PRO B 363 " ideal model delta sigma weight residual 1.503 0.849 0.654 3.40e-02 8.65e+02 3.70e+02 bond pdb=" N PRO B 363 " pdb=" CD PRO B 363 " ideal model delta sigma weight residual 1.473 1.574 -0.101 1.40e-02 5.10e+03 5.16e+01 bond pdb=" CA PRO B 363 " pdb=" CB PRO B 363 " ideal model delta sigma weight residual 1.535 1.437 0.099 1.60e-02 3.91e+03 3.81e+01 bond pdb=" N PRO B 363 " pdb=" CA PRO B 363 " ideal model delta sigma weight residual 1.464 1.419 0.044 9.30e-03 1.16e+04 2.27e+01 ... (remaining 11998 not shown) Histogram of bond angle deviations from ideal: 0.00 - 15.86: 16339 15.86 - 31.72: 3 31.72 - 47.58: 0 47.58 - 63.44: 0 63.44 - 79.30: 1 Bond angle restraints: 16343 Sorted by residual: angle pdb=" CB PRO B 363 " pdb=" CG PRO B 363 " pdb=" CD PRO B 363 " ideal model delta sigma weight residual 106.10 26.80 79.30 3.20e+00 9.77e-02 6.14e+02 angle pdb=" CA PRO B 363 " pdb=" CB PRO B 363 " pdb=" CG PRO B 363 " ideal model delta sigma weight residual 104.50 76.10 28.40 1.90e+00 2.77e-01 2.23e+02 angle pdb=" N PRO B 363 " pdb=" CD PRO B 363 " pdb=" CG PRO B 363 " ideal model delta sigma weight residual 103.20 82.68 20.52 1.50e+00 4.44e-01 1.87e+02 angle pdb=" N PRO B 363 " pdb=" CA PRO B 363 " pdb=" CB PRO B 363 " ideal model delta sigma weight residual 102.72 89.52 13.20 1.16e+00 7.43e-01 1.29e+02 angle pdb=" CA PRO B 363 " pdb=" N PRO B 363 " pdb=" CD PRO B 363 " ideal model delta sigma weight residual 112.00 97.83 14.17 1.40e+00 5.10e-01 1.02e+02 ... (remaining 16338 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.83: 6612 22.83 - 45.67: 515 45.67 - 68.50: 83 68.50 - 91.33: 16 91.33 - 114.17: 1 Dihedral angle restraints: 7227 sinusoidal: 2740 harmonic: 4487 Sorted by residual: dihedral pdb=" CA LYS L 93 " pdb=" C LYS L 93 " pdb=" N PRO L 94 " pdb=" CA PRO L 94 " ideal model delta harmonic sigma weight residual 180.00 126.09 53.91 0 5.00e+00 4.00e-02 1.16e+02 dihedral pdb=" CB CYS B 374 " pdb=" SG CYS B 374 " pdb=" SG CYS B 386 " pdb=" CB CYS B 386 " ideal model delta sinusoidal sigma weight residual 93.00 -176.68 -90.32 1 1.00e+01 1.00e-02 9.65e+01 dihedral pdb=" CB CYS B 13 " pdb=" SG CYS B 13 " pdb=" SG CYS B 435 " pdb=" CB CYS B 435 " ideal model delta sinusoidal sigma weight residual 93.00 -177.93 -89.07 1 1.00e+01 1.00e-02 9.44e+01 ... (remaining 7224 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 1444 0.057 - 0.113: 325 0.113 - 0.170: 51 0.170 - 0.226: 1 0.226 - 0.283: 2 Chirality restraints: 1823 Sorted by residual: chirality pdb=" CA PRO B 363 " pdb=" N PRO B 363 " pdb=" C PRO B 363 " pdb=" CB PRO B 363 " both_signs ideal model delta sigma weight residual False 2.72 2.44 0.28 2.00e-01 2.50e+01 2.00e+00 chirality pdb=" CA PRO B 443 " pdb=" N PRO B 443 " pdb=" C PRO B 443 " pdb=" CB PRO B 443 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.25 2.00e-01 2.50e+01 1.57e+00 chirality pdb=" CA ASP A 245 " pdb=" N ASP A 245 " pdb=" C ASP A 245 " pdb=" CB ASP A 245 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.34e-01 ... (remaining 1820 not shown) Planarity restraints: 2139 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG B 93 " 0.073 5.00e-02 4.00e+02 1.06e-01 1.79e+01 pdb=" N PRO B 94 " -0.183 5.00e-02 4.00e+02 pdb=" CA PRO B 94 " 0.052 5.00e-02 4.00e+02 pdb=" CD PRO B 94 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE H 158 " -0.061 5.00e-02 4.00e+02 9.36e-02 1.40e+01 pdb=" N PRO H 159 " 0.162 5.00e-02 4.00e+02 pdb=" CA PRO H 159 " -0.050 5.00e-02 4.00e+02 pdb=" CD PRO H 159 " -0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 33 " 0.015 2.00e-02 2.50e+03 2.12e-02 1.13e+01 pdb=" CG TRP H 33 " -0.054 2.00e-02 2.50e+03 pdb=" CD1 TRP H 33 " 0.035 2.00e-02 2.50e+03 pdb=" CD2 TRP H 33 " -0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP H 33 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 TRP H 33 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP H 33 " 0.011 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 33 " -0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 33 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP H 33 " 0.004 2.00e-02 2.50e+03 ... (remaining 2136 not shown) Histogram of nonbonded interaction distances: 1.95 - 2.54: 96 2.54 - 3.13: 8515 3.13 - 3.72: 16871 3.72 - 4.31: 23652 4.31 - 4.90: 42143 Nonbonded interactions: 91277 Sorted by model distance: nonbonded pdb="MG MG B1002 " pdb=" O HOH B1101 " model vdw 1.949 2.170 nonbonded pdb="MG MG B1002 " pdb=" O HOH B1102 " model vdw 1.953 2.170 nonbonded pdb=" OD1 ASP B 217 " pdb="CA CA B1001 " model vdw 2.098 2.510 nonbonded pdb=" OD2 ASP B 158 " pdb="CA CA B1001 " model vdw 2.158 2.510 nonbonded pdb=" ND2 ASN B 215 " pdb="CA CA B1001 " model vdw 2.170 2.590 ... (remaining 91272 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.99 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: 3.260 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: 0.420 Check model and map are aligned: 0.070 Set scattering table: 0.100 Process input model: 34.360 Find NCS groups from input model: 0.190 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.550 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 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 : 0.013 1.047 12024 Z= 0.369 Angle : 1.019 79.302 16385 Z= 0.489 Chirality : 0.049 0.283 1823 Planarity : 0.006 0.106 2139 Dihedral : 16.021 114.166 4298 Min Nonbonded Distance : 1.949 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.31 % Favored : 92.43 % Rotamer: Outliers : 0.55 % Allowed : 20.41 % Favored : 79.03 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 3.37 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.38 (0.21), residues: 1559 helix: -1.36 (0.42), residues: 127 sheet: -0.02 (0.23), residues: 582 loop : -1.52 (0.20), residues: 850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP H 33 HIS 0.006 0.001 HIS B 192 PHE 0.019 0.002 PHE B 308 TYR 0.019 0.002 TYR H 109 ARG 0.005 0.001 ARG A 153 Details of bonding type rmsd hydrogen bonds : bond 0.14939 ( 396) hydrogen bonds : angle 7.14708 ( 1034) SS BOND : bond 0.00455 ( 21) SS BOND : angle 1.23826 ( 42) covalent geometry : bond 0.01286 (12003) covalent geometry : angle 1.01880 (16343) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 102 time to evaluate : 1.152 Fit side-chains revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 104 average time/residue: 0.2721 time to fit residues: 40.1944 Evaluate side-chains 100 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 100 time to evaluate : 1.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 130 optimal weight: 20.0000 chunk 116 optimal weight: 0.4980 chunk 64 optimal weight: 0.1980 chunk 39 optimal weight: 0.9980 chunk 78 optimal weight: 0.9990 chunk 62 optimal weight: 0.9990 chunk 120 optimal weight: 0.5980 chunk 46 optimal weight: 9.9990 chunk 73 optimal weight: 0.7980 chunk 89 optimal weight: 1.9990 chunk 139 optimal weight: 4.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 438 GLN ** H 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4355 r_free = 0.4355 target = 0.211669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.167893 restraints weight = 36192.902| |-----------------------------------------------------------------------------| r_work (start): 0.3968 rms_B_bonded: 3.81 r_work (final): 0.3968 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3968 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3968 r_free = 0.3968 target_work(ls_wunit_k1) = 0.169 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 20 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3968 r_free = 0.3968 target_work(ls_wunit_k1) = 0.169 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 20 | |-----------------------------------------------------------------------------| r_final: 0.3968 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7441 moved from start: 0.0687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 12024 Z= 0.134 Angle : 0.601 13.002 16385 Z= 0.310 Chirality : 0.044 0.142 1823 Planarity : 0.005 0.087 2139 Dihedral : 4.562 51.989 1683 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.83 % Favored : 93.98 % Rotamer: Outliers : 1.98 % Allowed : 19.15 % Favored : 78.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 3.37 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.21), residues: 1559 helix: -0.73 (0.43), residues: 128 sheet: 0.14 (0.23), residues: 585 loop : -1.34 (0.20), residues: 846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP H 33 HIS 0.003 0.001 HIS B 280 PHE 0.012 0.001 PHE A 19 TYR 0.017 0.001 TYR H 27 ARG 0.004 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.03253 ( 396) hydrogen bonds : angle 5.79573 ( 1034) SS BOND : bond 0.00381 ( 21) SS BOND : angle 0.84446 ( 42) covalent geometry : bond 0.00327 (12003) covalent geometry : angle 0.60000 (16343) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 110 time to evaluate : 1.352 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.8780 (OUTLIER) cc_final: 0.7767 (t80) REVERT: B 74 SER cc_start: 0.7592 (t) cc_final: 0.6998 (p) REVERT: B 207 VAL cc_start: 0.9024 (OUTLIER) cc_final: 0.8702 (p) outliers start: 20 outliers final: 12 residues processed: 126 average time/residue: 0.2352 time to fit residues: 43.6475 Evaluate side-chains 118 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 104 time to evaluate : 1.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 29 GLU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 79 optimal weight: 0.8980 chunk 97 optimal weight: 1.9990 chunk 64 optimal weight: 2.9990 chunk 46 optimal weight: 9.9990 chunk 145 optimal weight: 30.0000 chunk 123 optimal weight: 5.9990 chunk 6 optimal weight: 0.1980 chunk 50 optimal weight: 0.9980 chunk 61 optimal weight: 3.9990 chunk 12 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 82 GLN ** 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 = 0.4328 r_free = 0.4328 target = 0.208568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.150140 restraints weight = 42052.324| |-----------------------------------------------------------------------------| r_work (start): 0.3745 rms_B_bonded: 8.70 r_work: 0.3076 rms_B_bonded: 7.44 restraints_weight: 2.0000 r_work (final): 0.3076 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3053 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3053 r_free = 0.3053 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 20 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3052 r_free = 0.3052 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| r_final: 0.3052 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.0728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 12024 Z= 0.201 Angle : 0.632 13.983 16385 Z= 0.323 Chirality : 0.046 0.170 1823 Planarity : 0.006 0.085 2139 Dihedral : 4.756 53.249 1683 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.32 % Allowed : 7.12 % Favored : 92.56 % Rotamer: Outliers : 2.69 % Allowed : 18.59 % Favored : 78.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 3.37 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.21), residues: 1559 helix: -0.70 (0.43), residues: 128 sheet: 0.12 (0.23), residues: 581 loop : -1.42 (0.20), residues: 850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP H 33 HIS 0.005 0.001 HIS B 192 PHE 0.016 0.002 PHE A 19 TYR 0.018 0.002 TYR H 27 ARG 0.003 0.000 ARG B 202 Details of bonding type rmsd hydrogen bonds : bond 0.03466 ( 396) hydrogen bonds : angle 5.70050 ( 1034) SS BOND : bond 0.00383 ( 21) SS BOND : angle 0.87242 ( 42) covalent geometry : bond 0.00499 (12003) covalent geometry : angle 0.63086 (16343) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 106 time to evaluate : 1.292 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 288 TYR cc_start: 0.9168 (OUTLIER) cc_final: 0.8108 (t80) REVERT: B 74 SER cc_start: 0.7320 (t) cc_final: 0.6669 (p) REVERT: H 33 TRP cc_start: 0.7192 (OUTLIER) cc_final: 0.6861 (m-10) REVERT: H 50 TYR cc_start: 0.8202 (OUTLIER) cc_final: 0.7869 (t80) REVERT: H 60 TYR cc_start: 0.8898 (m-80) cc_final: 0.8630 (m-80) outliers start: 29 outliers final: 18 residues processed: 129 average time/residue: 0.2402 time to fit residues: 45.8488 Evaluate side-chains 124 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 103 time to evaluate : 1.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 153 ARG Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 33 TRP Chi-restraints excluded: chain H residue 50 TYR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 36 optimal weight: 1.9990 chunk 141 optimal weight: 0.8980 chunk 112 optimal weight: 0.0040 chunk 85 optimal weight: 0.5980 chunk 86 optimal weight: 0.5980 chunk 135 optimal weight: 0.9980 chunk 143 optimal weight: 0.9980 chunk 41 optimal weight: 0.9980 chunk 55 optimal weight: 10.0000 chunk 56 optimal weight: 5.9990 chunk 4 optimal weight: 0.9990 overall best weight: 0.6192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 82 GLN ** 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 = 0.4334 r_free = 0.4334 target = 0.209263 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.163399 restraints weight = 42964.471| |-----------------------------------------------------------------------------| r_work (start): 0.3950 rms_B_bonded: 3.81 r_work (final): 0.3950 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3950 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3950 r_free = 0.3950 target_work(ls_wunit_k1) = 0.167 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3950 r_free = 0.3950 target_work(ls_wunit_k1) = 0.167 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| r_final: 0.3950 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7468 moved from start: 0.0963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 12024 Z= 0.126 Angle : 0.564 13.346 16385 Z= 0.288 Chirality : 0.044 0.148 1823 Planarity : 0.005 0.082 2139 Dihedral : 4.477 51.720 1683 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.19 % Allowed : 6.21 % Favored : 93.59 % Rotamer: Outliers : 2.29 % Allowed : 18.91 % Favored : 78.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.95 (0.21), residues: 1559 helix: -0.42 (0.44), residues: 129 sheet: 0.19 (0.23), residues: 579 loop : -1.26 (0.21), residues: 851 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP H 33 HIS 0.003 0.001 HIS H 35 PHE 0.012 0.001 PHE A 19 TYR 0.016 0.001 TYR H 27 ARG 0.002 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.02842 ( 396) hydrogen bonds : angle 5.39972 ( 1034) SS BOND : bond 0.00322 ( 21) SS BOND : angle 1.02085 ( 42) covalent geometry : bond 0.00306 (12003) covalent geometry : angle 0.56197 (16343) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 106 time to evaluate : 1.183 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 288 TYR cc_start: 0.8842 (OUTLIER) cc_final: 0.7786 (t80) REVERT: B 74 SER cc_start: 0.7492 (t) cc_final: 0.6911 (p) REVERT: B 207 VAL cc_start: 0.8974 (OUTLIER) cc_final: 0.8658 (p) outliers start: 24 outliers final: 17 residues processed: 126 average time/residue: 0.2459 time to fit residues: 45.5467 Evaluate side-chains 122 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 103 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 29 GLU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 115 optimal weight: 1.9990 chunk 129 optimal weight: 3.9990 chunk 24 optimal weight: 0.9990 chunk 91 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 61 optimal weight: 0.0980 chunk 13 optimal weight: 2.9990 chunk 25 optimal weight: 0.6980 chunk 149 optimal weight: 9.9990 chunk 70 optimal weight: 0.3980 chunk 118 optimal weight: 2.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 82 GLN ** 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 = 0.4346 r_free = 0.4346 target = 0.210468 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.153165 restraints weight = 38326.068| |-----------------------------------------------------------------------------| r_work (start): 0.3782 rms_B_bonded: 7.93 r_work: 0.3150 rms_B_bonded: 7.28 restraints_weight: 2.0000 r_work (final): 0.3150 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3150 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3150 r_free = 0.3150 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3150 r_free = 0.3150 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| r_final: 0.3150 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.0994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 12024 Z= 0.151 Angle : 0.582 13.705 16385 Z= 0.297 Chirality : 0.045 0.156 1823 Planarity : 0.005 0.081 2139 Dihedral : 4.510 51.914 1683 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.32 % Allowed : 6.54 % Favored : 93.14 % Rotamer: Outliers : 2.77 % Allowed : 18.99 % Favored : 78.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.95 (0.21), residues: 1559 helix: -0.39 (0.44), residues: 129 sheet: 0.20 (0.23), residues: 583 loop : -1.28 (0.20), residues: 847 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP H 33 HIS 0.004 0.001 HIS B 192 PHE 0.019 0.002 PHE B 455 TYR 0.016 0.001 TYR H 27 ARG 0.002 0.000 ARG B 447 Details of bonding type rmsd hydrogen bonds : bond 0.02933 ( 396) hydrogen bonds : angle 5.34221 ( 1034) SS BOND : bond 0.00337 ( 21) SS BOND : angle 0.87700 ( 42) covalent geometry : bond 0.00370 (12003) covalent geometry : angle 0.58125 (16343) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 106 time to evaluate : 1.204 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.9138 (OUTLIER) cc_final: 0.8047 (t80) REVERT: A 365 ASP cc_start: 0.8288 (OUTLIER) cc_final: 0.7992 (m-30) REVERT: B 74 SER cc_start: 0.7393 (t) cc_final: 0.6730 (p) REVERT: B 90 LEU cc_start: 0.7855 (OUTLIER) cc_final: 0.7454 (mp) REVERT: B 207 VAL cc_start: 0.9096 (OUTLIER) cc_final: 0.8768 (p) outliers start: 30 outliers final: 22 residues processed: 131 average time/residue: 0.2196 time to fit residues: 42.2574 Evaluate side-chains 128 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 102 time to evaluate : 1.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 153 ARG Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 167 CYS Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 365 ASP Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 143 optimal weight: 3.9990 chunk 129 optimal weight: 2.9990 chunk 87 optimal weight: 0.9980 chunk 44 optimal weight: 1.9990 chunk 123 optimal weight: 3.9990 chunk 30 optimal weight: 1.9990 chunk 124 optimal weight: 2.9990 chunk 126 optimal weight: 5.9990 chunk 27 optimal weight: 0.3980 chunk 69 optimal weight: 0.8980 chunk 15 optimal weight: 0.0570 overall best weight: 0.8700 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 82 GLN ** 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 = 0.4324 r_free = 0.4324 target = 0.207950 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3883 r_free = 0.3883 target = 0.159795 restraints weight = 39182.098| |-----------------------------------------------------------------------------| r_work (start): 0.3913 rms_B_bonded: 4.07 r_work (final): 0.3913 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3913 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3913 r_free = 0.3913 target_work(ls_wunit_k1) = 0.163 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3913 r_free = 0.3913 target_work(ls_wunit_k1) = 0.163 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| r_final: 0.3913 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7525 moved from start: 0.1096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 12024 Z= 0.154 Angle : 0.580 13.728 16385 Z= 0.296 Chirality : 0.045 0.158 1823 Planarity : 0.005 0.080 2139 Dihedral : 4.525 52.082 1683 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.26 % Allowed : 6.34 % Favored : 93.40 % Rotamer: Outliers : 2.69 % Allowed : 19.30 % Favored : 78.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.94 (0.21), residues: 1559 helix: -0.37 (0.44), residues: 129 sheet: 0.16 (0.23), residues: 585 loop : -1.25 (0.21), residues: 845 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 47 HIS 0.004 0.001 HIS B 192 PHE 0.012 0.002 PHE B 308 TYR 0.017 0.001 TYR H 27 ARG 0.003 0.000 ARG B 447 Details of bonding type rmsd hydrogen bonds : bond 0.02905 ( 396) hydrogen bonds : angle 5.29793 ( 1034) SS BOND : bond 0.00312 ( 21) SS BOND : angle 0.80882 ( 42) covalent geometry : bond 0.00378 (12003) covalent geometry : angle 0.57945 (16343) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 107 time to evaluate : 1.186 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.8957 (OUTLIER) cc_final: 0.7723 (t80) REVERT: A 365 ASP cc_start: 0.8301 (OUTLIER) cc_final: 0.7719 (t0) REVERT: B 74 SER cc_start: 0.7561 (t) cc_final: 0.7006 (p) REVERT: B 90 LEU cc_start: 0.7756 (OUTLIER) cc_final: 0.7351 (mp) REVERT: B 180 MET cc_start: 0.7205 (mtt) cc_final: 0.6819 (mtt) REVERT: B 207 VAL cc_start: 0.9005 (OUTLIER) cc_final: 0.8697 (p) outliers start: 29 outliers final: 22 residues processed: 131 average time/residue: 0.2237 time to fit residues: 42.9964 Evaluate side-chains 127 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 101 time to evaluate : 1.157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 153 ARG Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 167 CYS Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 365 ASP Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 92 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 80 optimal weight: 0.7980 chunk 128 optimal weight: 30.0000 chunk 37 optimal weight: 0.8980 chunk 72 optimal weight: 0.2980 chunk 78 optimal weight: 1.9990 chunk 63 optimal weight: 0.9980 chunk 71 optimal weight: 0.8980 chunk 20 optimal weight: 2.9990 chunk 68 optimal weight: 0.7980 chunk 133 optimal weight: 0.0040 chunk 95 optimal weight: 5.9990 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4359 r_free = 0.4359 target = 0.211963 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.168476 restraints weight = 38386.625| |-----------------------------------------------------------------------------| r_work (start): 0.3962 rms_B_bonded: 3.94 r_work (final): 0.3962 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3962 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3962 r_free = 0.3962 target_work(ls_wunit_k1) = 0.168 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3962 r_free = 0.3962 target_work(ls_wunit_k1) = 0.168 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| r_final: 0.3962 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7433 moved from start: 0.1230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 12024 Z= 0.120 Angle : 0.551 13.118 16385 Z= 0.281 Chirality : 0.044 0.147 1823 Planarity : 0.005 0.078 2139 Dihedral : 4.363 51.025 1683 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.89 % Favored : 93.92 % Rotamer: Outliers : 2.45 % Allowed : 19.62 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.81 (0.21), residues: 1559 helix: -0.19 (0.45), residues: 128 sheet: 0.25 (0.23), residues: 584 loop : -1.17 (0.21), residues: 847 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP H 47 HIS 0.003 0.001 HIS B 192 PHE 0.013 0.001 PHE B 455 TYR 0.016 0.001 TYR H 27 ARG 0.002 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.02662 ( 396) hydrogen bonds : angle 5.17356 ( 1034) SS BOND : bond 0.00275 ( 21) SS BOND : angle 0.73549 ( 42) covalent geometry : bond 0.00289 (12003) covalent geometry : angle 0.55077 (16343) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 104 time to evaluate : 1.163 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.8832 (OUTLIER) cc_final: 0.7771 (t80) REVERT: A 365 ASP cc_start: 0.8261 (OUTLIER) cc_final: 0.7995 (m-30) REVERT: B 74 SER cc_start: 0.7545 (t) cc_final: 0.7041 (p) REVERT: B 90 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7283 (mp) REVERT: B 180 MET cc_start: 0.7203 (mtt) cc_final: 0.6852 (mtt) REVERT: B 207 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8692 (p) outliers start: 26 outliers final: 20 residues processed: 126 average time/residue: 0.2370 time to fit residues: 43.9702 Evaluate side-chains 124 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 100 time to evaluate : 1.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 167 CYS Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 365 ASP Chi-restraints excluded: chain A residue 373 ASP Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 76 optimal weight: 0.9980 chunk 123 optimal weight: 2.9990 chunk 70 optimal weight: 0.3980 chunk 17 optimal weight: 1.9990 chunk 97 optimal weight: 1.9990 chunk 151 optimal weight: 5.9990 chunk 44 optimal weight: 2.9990 chunk 79 optimal weight: 0.0670 chunk 120 optimal weight: 1.9990 chunk 125 optimal weight: 0.9990 chunk 52 optimal weight: 0.9980 overall best weight: 0.6920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4354 r_free = 0.4354 target = 0.211350 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3971 r_free = 0.3971 target = 0.168987 restraints weight = 43116.852| |-----------------------------------------------------------------------------| r_work (start): 0.3984 rms_B_bonded: 3.95 r_work (final): 0.3984 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3984 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3984 r_free = 0.3984 target_work(ls_wunit_k1) = 0.171 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3984 r_free = 0.3984 target_work(ls_wunit_k1) = 0.171 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| r_final: 0.3984 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7427 moved from start: 0.1271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 12024 Z= 0.135 Angle : 0.563 13.370 16385 Z= 0.287 Chirality : 0.044 0.151 1823 Planarity : 0.005 0.079 2139 Dihedral : 4.389 51.583 1683 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.19 % Allowed : 6.28 % Favored : 93.53 % Rotamer: Outliers : 2.53 % Allowed : 19.70 % Favored : 77.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.80 (0.21), residues: 1559 helix: -0.19 (0.45), residues: 128 sheet: 0.28 (0.23), residues: 584 loop : -1.18 (0.21), residues: 847 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP H 47 HIS 0.003 0.001 HIS B 192 PHE 0.014 0.001 PHE B 455 TYR 0.020 0.001 TYR H 60 ARG 0.002 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.02732 ( 396) hydrogen bonds : angle 5.14600 ( 1034) SS BOND : bond 0.00314 ( 21) SS BOND : angle 0.82586 ( 42) covalent geometry : bond 0.00327 (12003) covalent geometry : angle 0.56247 (16343) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 105 time to evaluate : 1.266 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.8755 (OUTLIER) cc_final: 0.7718 (t80) REVERT: A 365 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.7621 (t0) REVERT: B 74 SER cc_start: 0.7522 (t) cc_final: 0.7077 (p) REVERT: B 90 LEU cc_start: 0.7693 (OUTLIER) cc_final: 0.7257 (mp) REVERT: B 180 MET cc_start: 0.7229 (mtt) cc_final: 0.6878 (mtt) REVERT: B 207 VAL cc_start: 0.9006 (OUTLIER) cc_final: 0.8701 (p) outliers start: 27 outliers final: 22 residues processed: 127 average time/residue: 0.2437 time to fit residues: 44.9729 Evaluate side-chains 128 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 102 time to evaluate : 1.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 153 ARG Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 167 CYS Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 365 ASP Chi-restraints excluded: chain A residue 373 ASP Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 22 optimal weight: 1.9990 chunk 135 optimal weight: 1.9990 chunk 18 optimal weight: 2.9990 chunk 148 optimal weight: 4.9990 chunk 104 optimal weight: 4.9990 chunk 109 optimal weight: 4.9990 chunk 121 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 32 optimal weight: 2.9990 chunk 42 optimal weight: 0.9980 chunk 31 optimal weight: 0.3980 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 82 GLN ** 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 = 0.4330 r_free = 0.4330 target = 0.208726 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.145708 restraints weight = 46484.034| |-----------------------------------------------------------------------------| r_work (start): 0.3656 rms_B_bonded: 15.53 r_work: 0.3089 rms_B_bonded: 7.24 restraints_weight: 2.0000 r_work (final): 0.3089 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3058 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3058 r_free = 0.3058 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3058 r_free = 0.3058 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| r_final: 0.3058 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.1242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 12024 Z= 0.207 Angle : 0.630 14.254 16385 Z= 0.321 Chirality : 0.047 0.172 1823 Planarity : 0.005 0.080 2139 Dihedral : 4.695 53.061 1683 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.25 % Favored : 92.49 % Rotamer: Outliers : 2.37 % Allowed : 19.70 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.96 (0.21), residues: 1559 helix: -0.45 (0.44), residues: 128 sheet: 0.22 (0.23), residues: 581 loop : -1.29 (0.21), residues: 850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 47 HIS 0.005 0.001 HIS A 291 PHE 0.019 0.002 PHE B 455 TYR 0.019 0.002 TYR H 60 ARG 0.003 0.000 ARG B 352 Details of bonding type rmsd hydrogen bonds : bond 0.03204 ( 396) hydrogen bonds : angle 5.35660 ( 1034) SS BOND : bond 0.00470 ( 21) SS BOND : angle 1.42967 ( 42) covalent geometry : bond 0.00515 (12003) covalent geometry : angle 0.62640 (16343) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 100 time to evaluate : 1.254 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.9179 (OUTLIER) cc_final: 0.8151 (t80) REVERT: A 365 ASP cc_start: 0.8261 (OUTLIER) cc_final: 0.7772 (t0) REVERT: B 74 SER cc_start: 0.7343 (t) cc_final: 0.6740 (p) REVERT: B 180 MET cc_start: 0.7069 (mtt) cc_final: 0.6680 (mtt) REVERT: B 207 VAL cc_start: 0.9113 (OUTLIER) cc_final: 0.8769 (p) REVERT: H 32 TYR cc_start: 0.8160 (m-80) cc_final: 0.7905 (m-10) outliers start: 25 outliers final: 22 residues processed: 121 average time/residue: 0.2551 time to fit residues: 45.3233 Evaluate side-chains 125 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 100 time to evaluate : 1.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 153 ARG Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 167 CYS Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 365 ASP Chi-restraints excluded: chain A residue 373 ASP Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain H residue 158 PHE Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 2 optimal weight: 0.6980 chunk 153 optimal weight: 6.9990 chunk 75 optimal weight: 0.9990 chunk 110 optimal weight: 0.7980 chunk 126 optimal weight: 9.9990 chunk 53 optimal weight: 3.9990 chunk 43 optimal weight: 0.7980 chunk 70 optimal weight: 0.9980 chunk 16 optimal weight: 0.0980 chunk 116 optimal weight: 0.0000 chunk 139 optimal weight: 4.9990 overall best weight: 0.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4362 r_free = 0.4362 target = 0.212460 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.155494 restraints weight = 52690.859| |-----------------------------------------------------------------------------| r_work (start): 0.3799 rms_B_bonded: 9.94 r_work: 0.3145 rms_B_bonded: 7.76 restraints_weight: 2.0000 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3070 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3070 r_free = 0.3070 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3070 r_free = 0.3070 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| r_final: 0.3070 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8198 moved from start: 0.1438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 12024 Z= 0.115 Angle : 0.551 12.949 16385 Z= 0.282 Chirality : 0.044 0.146 1823 Planarity : 0.005 0.078 2139 Dihedral : 4.354 51.134 1683 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.63 % Favored : 94.17 % Rotamer: Outliers : 2.14 % Allowed : 19.78 % Favored : 78.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.72 (0.22), residues: 1559 helix: -0.23 (0.45), residues: 128 sheet: 0.38 (0.23), residues: 579 loop : -1.15 (0.21), residues: 852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP H 47 HIS 0.003 0.001 HIS H 35 PHE 0.012 0.001 PHE B 455 TYR 0.016 0.001 TYR H 60 ARG 0.002 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.02568 ( 396) hydrogen bonds : angle 5.09100 ( 1034) SS BOND : bond 0.00280 ( 21) SS BOND : angle 1.23935 ( 42) covalent geometry : bond 0.00273 (12003) covalent geometry : angle 0.54802 (16343) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3118 Ramachandran restraints generated. 1559 Oldfield, 0 Emsley, 1559 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 103 time to evaluate : 1.155 Fit side-chains revert: symmetry clash REVERT: A 288 TYR cc_start: 0.9089 (OUTLIER) cc_final: 0.7981 (t80) REVERT: B 74 SER cc_start: 0.7331 (t) cc_final: 0.6803 (p) REVERT: B 90 LEU cc_start: 0.7781 (OUTLIER) cc_final: 0.7379 (mp) REVERT: B 180 MET cc_start: 0.7198 (mtt) cc_final: 0.6825 (mtt) REVERT: B 207 VAL cc_start: 0.9103 (OUTLIER) cc_final: 0.8777 (p) outliers start: 22 outliers final: 14 residues processed: 122 average time/residue: 0.2438 time to fit residues: 43.6844 Evaluate side-chains 116 residues out of total 1320 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 99 time to evaluate : 1.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 119 THR Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain A residue 223 PHE Chi-restraints excluded: chain A residue 288 TYR Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 102 ILE Chi-restraints excluded: chain B residue 110 TYR Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 243 SER Chi-restraints excluded: chain B residue 394 THR Chi-restraints excluded: chain B residue 403 VAL Chi-restraints excluded: chain B residue 460 CYS Chi-restraints excluded: chain H residue 109 TYR Chi-restraints excluded: chain L residue 62 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 154 random chunks: chunk 148 optimal weight: 20.0000 chunk 12 optimal weight: 1.9990 chunk 31 optimal weight: 0.0570 chunk 108 optimal weight: 0.8980 chunk 35 optimal weight: 0.2980 chunk 4 optimal weight: 0.5980 chunk 46 optimal weight: 7.9990 chunk 44 optimal weight: 2.9990 chunk 81 optimal weight: 0.9980 chunk 133 optimal weight: 1.9990 chunk 15 optimal weight: 3.9990 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4426 r_free = 0.4426 target = 0.217534 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3884 r_free = 0.3884 target = 0.162958 restraints weight = 48101.335| |-----------------------------------------------------------------------------| r_work (start): 0.3919 rms_B_bonded: 8.95 r_work: 0.3225 rms_B_bonded: 7.73 restraints_weight: 2.0000 r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3157 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3157 r_free = 0.3157 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 22 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3157 r_free = 0.3157 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 18 | |-----------------------------------------------------------------------------| r_final: 0.3157 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.1476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 12024 Z= 0.121 Angle : 0.554 12.888 16385 Z= 0.282 Chirality : 0.044 0.146 1823 Planarity : 0.005 0.078 2139 Dihedral : 4.335 51.104 1683 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 5.59 Ramachandran Plot: Outliers : 0.19 % Allowed : 6.08 % Favored : 93.72 % Rotamer: Outliers : 2.14 % Allowed : 19.94 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.49 % Cis-general : 0.00 % Twisted Proline : 2.25 % 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: -0.65 (0.22), residues: 1559 helix: -0.13 (0.46), residues: 128 sheet: 0.43 (0.23), residues: 573 loop : -1.09 (0.21), residues: 858 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP H 47 HIS 0.003 0.001 HIS B 192 PHE 0.012 0.001 PHE B 455 TYR 0.016 0.001 TYR H 60 ARG 0.002 0.000 ARG B 37 Details of bonding type rmsd hydrogen bonds : bond 0.02602 ( 396) hydrogen bonds : angle 5.04313 ( 1034) SS BOND : bond 0.00297 ( 21) SS BOND : angle 1.12436 ( 42) covalent geometry : bond 0.00293 (12003) covalent geometry : angle 0.55163 (16343) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5498.21 seconds wall clock time: 96 minutes 21.87 seconds (5781.87 seconds total)