Starting phenix.real_space_refine on Sat Jun 7 15:42:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.cif Found real_map, /net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.map" model { file = "/net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9fuu_50778/06_2025/9fuu_50778.cif" } resolution = 3.6 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= 0.001 sd= 0.015 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 54 5.16 5 C 5590 2.51 5 N 1536 2.21 5 O 1642 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 8822 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 569, 4411 Classifications: {'peptide': 569} Link IDs: {'PTRANS': 13, 'TRANS': 555} Chain: "B" Number of atoms: 4411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 569, 4411 Classifications: {'peptide': 569} Link IDs: {'PTRANS': 13, 'TRANS': 555} Time building chain proxies: 6.31, per 1000 atoms: 0.72 Number of scatterers: 8822 At special positions: 0 Unit cell: (112.88, 104.72, 135.32, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 54 16.00 O 1642 8.00 N 1536 7.00 C 5590 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 2.27 Conformation dependent library (CDL) restraints added in 1.1 seconds 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2128 Finding SS restraints... Secondary structure from input PDB file: 59 helices and 6 sheets defined 54.1% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.04 Creating SS restraints... Processing helix chain 'A' and resid 16 through 22 removed outlier: 4.026A pdb=" N ALA A 21 " --> pdb=" O PRO A 18 " (cutoff:3.500A) Proline residue: A 22 - end of helix Processing helix chain 'A' and resid 23 through 39 removed outlier: 3.808A pdb=" N LEU A 27 " --> pdb=" O PHE A 23 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU A 34 " --> pdb=" O ALA A 30 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN A 37 " --> pdb=" O ALA A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 46 removed outlier: 3.511A pdb=" N LEU A 45 " --> pdb=" O ASP A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 47 through 54 Processing helix chain 'A' and resid 66 through 74 removed outlier: 3.650A pdb=" N VAL A 70 " --> pdb=" O TRP A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 88 Processing helix chain 'A' and resid 100 through 108 Processing helix chain 'A' and resid 112 through 117 removed outlier: 4.256A pdb=" N PHE A 116 " --> pdb=" O PRO A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 145 removed outlier: 3.779A pdb=" N THR A 145 " --> pdb=" O GLY A 141 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 164 Processing helix chain 'A' and resid 164 through 212 removed outlier: 3.697A pdb=" N ILE A 170 " --> pdb=" O GLN A 166 " (cutoff:3.500A) Proline residue: A 176 - end of helix removed outlier: 3.962A pdb=" N THR A 199 " --> pdb=" O ASN A 195 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 220 Processing helix chain 'A' and resid 222 through 231 removed outlier: 3.670A pdb=" N THR A 227 " --> pdb=" O GLN A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 235 through 240 removed outlier: 3.892A pdb=" N LEU A 239 " --> pdb=" O ASN A 235 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 272 removed outlier: 3.733A pdb=" N PHE A 272 " --> pdb=" O TYR A 268 " (cutoff:3.500A) Processing helix chain 'A' and resid 272 through 277 removed outlier: 3.828A pdb=" N ASP A 277 " --> pdb=" O PRO A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 284 through 289 Processing helix chain 'A' and resid 294 through 303 removed outlier: 3.591A pdb=" N LEU A 298 " --> pdb=" O LEU A 294 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN A 303 " --> pdb=" O LYS A 299 " (cutoff:3.500A) Processing helix chain 'A' and resid 313 through 323 removed outlier: 3.601A pdb=" N THR A 317 " --> pdb=" O ALA A 313 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU A 318 " --> pdb=" O ALA A 314 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE A 319 " --> pdb=" O CYS A 315 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE A 321 " --> pdb=" O THR A 317 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP A 323 " --> pdb=" O PHE A 319 " (cutoff:3.500A) Processing helix chain 'A' and resid 381 through 390 removed outlier: 3.863A pdb=" N ILE A 385 " --> pdb=" O GLY A 381 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE A 389 " --> pdb=" O ILE A 385 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N THR A 390 " --> pdb=" O ALA A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 410 No H-bonds generated for 'chain 'A' and resid 408 through 410' Processing helix chain 'A' and resid 411 through 418 Processing helix chain 'A' and resid 446 through 457 Processing helix chain 'A' and resid 459 through 466 removed outlier: 3.900A pdb=" N ILE A 463 " --> pdb=" O ALA A 459 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N MET A 466 " --> pdb=" O PHE A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 498 removed outlier: 3.848A pdb=" N ARG A 488 " --> pdb=" O GLY A 484 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE A 489 " --> pdb=" O GLN A 485 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA A 490 " --> pdb=" O ARG A 486 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE A 491 " --> pdb=" O GLN A 487 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 528 Processing helix chain 'A' and resid 538 through 545 Processing helix chain 'A' and resid 561 through 568 Processing helix chain 'A' and resid 571 through 580 Processing helix chain 'B' and resid 16 through 21 Processing helix chain 'B' and resid 23 through 28 removed outlier: 3.740A pdb=" N LEU B 27 " --> pdb=" O PHE B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 39 Processing helix chain 'B' and resid 41 through 46 Processing helix chain 'B' and resid 47 through 55 Processing helix chain 'B' and resid 62 through 74 removed outlier: 3.868A pdb=" N MET B 67 " --> pdb=" O VAL B 63 " (cutoff:3.500A) Proline residue: B 68 - end of helix removed outlier: 3.613A pdb=" N ILE B 72 " --> pdb=" O PRO B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 88 Processing helix chain 'B' and resid 100 through 109 Processing helix chain 'B' and resid 113 through 119 removed outlier: 3.538A pdb=" N ASP B 117 " --> pdb=" O VAL B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 120 through 130 removed outlier: 4.088A pdb=" N ILE B 128 " --> pdb=" O LEU B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 164 removed outlier: 3.576A pdb=" N MET B 159 " --> pdb=" O GLY B 155 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N PHE B 161 " --> pdb=" O PHE B 157 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 212 removed outlier: 3.705A pdb=" N ILE B 172 " --> pdb=" O SER B 168 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA B 175 " --> pdb=" O LEU B 171 " (cutoff:3.500A) Proline residue: B 176 - end of helix removed outlier: 3.726A pdb=" N ILE B 182 " --> pdb=" O VAL B 178 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR B 199 " --> pdb=" O ASN B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 221 Processing helix chain 'B' and resid 224 through 229 Processing helix chain 'B' and resid 233 through 242 removed outlier: 3.580A pdb=" N LEU B 239 " --> pdb=" O ASN B 235 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 272 removed outlier: 3.687A pdb=" N ALA B 259 " --> pdb=" O ILE B 255 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE B 272 " --> pdb=" O TYR B 268 " (cutoff:3.500A) Processing helix chain 'B' and resid 284 through 292 removed outlier: 3.929A pdb=" N SER B 290 " --> pdb=" O VAL B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 303 removed outlier: 4.940A pdb=" N LEU B 301 " --> pdb=" O PRO B 297 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN B 303 " --> pdb=" O LYS B 299 " (cutoff:3.500A) Processing helix chain 'B' and resid 303 through 309 Processing helix chain 'B' and resid 315 through 322 Processing helix chain 'B' and resid 382 through 390 removed outlier: 3.996A pdb=" N ALA B 386 " --> pdb=" O LYS B 382 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N SER B 387 " --> pdb=" O SER B 383 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU B 388 " --> pdb=" O THR B 384 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE B 389 " --> pdb=" O ILE B 385 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N THR B 390 " --> pdb=" O ALA B 386 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 382 through 390' Processing helix chain 'B' and resid 408 through 410 No H-bonds generated for 'chain 'B' and resid 408 through 410' Processing helix chain 'B' and resid 411 through 417 removed outlier: 3.697A pdb=" N ASN B 417 " --> pdb=" O ALA B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 446 through 457 Processing helix chain 'B' and resid 459 through 465 removed outlier: 3.747A pdb=" N ILE B 463 " --> pdb=" O ALA B 459 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS B 465 " --> pdb=" O ASP B 461 " (cutoff:3.500A) Processing helix chain 'B' and resid 482 through 498 Processing helix chain 'B' and resid 515 through 527 Processing helix chain 'B' and resid 538 through 544 Processing helix chain 'B' and resid 561 through 568 removed outlier: 3.630A pdb=" N GLU B 567 " --> pdb=" O ASN B 563 " (cutoff:3.500A) Processing helix chain 'B' and resid 571 through 580 Processing sheet with id=AA1, first strand: chain 'A' and resid 357 through 362 removed outlier: 4.364A pdb=" N ASN A 361 " --> pdb=" O VAL A 347 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VAL A 347 " --> pdb=" O ASN A 361 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 357 through 362 removed outlier: 4.364A pdb=" N ASN A 361 " --> pdb=" O VAL A 347 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VAL A 347 " --> pdb=" O ASN A 361 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N VAL A 347 " --> pdb=" O GLU A 397 " (cutoff:3.500A) removed outlier: 7.348A pdb=" N GLU A 397 " --> pdb=" O VAL A 347 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 419 through 422 removed outlier: 6.682A pdb=" N ALA A 420 " --> pdb=" O ILE A 503 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N ILE A 548 " --> pdb=" O ARG A 559 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N ARG A 559 " --> pdb=" O ILE A 548 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL A 550 " --> pdb=" O VAL A 557 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 363 through 366 removed outlier: 5.507A pdb=" N PHE B 344 " --> pdb=" O LEU B 401 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEU B 401 " --> pdb=" O PHE B 344 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N ASN B 346 " --> pdb=" O GLU B 399 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N GLU B 399 " --> pdb=" O ASN B 346 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 533 through 535 removed outlier: 3.813A pdb=" N GLU B 558 " --> pdb=" O VAL B 550 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 419 through 420 357 hydrogen bonds defined for protein. 1047 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.32 Time building geometry restraints manager: 2.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1873 1.33 - 1.45: 1871 1.45 - 1.57: 5102 1.57 - 1.69: 0 1.69 - 1.81: 104 Bond restraints: 8950 Sorted by residual: bond pdb=" N MET A 67 " pdb=" CA MET A 67 " ideal model delta sigma weight residual 1.459 1.495 -0.036 1.04e-02 9.25e+03 1.17e+01 bond pdb=" N MET B 67 " pdb=" CA MET B 67 " ideal model delta sigma weight residual 1.459 1.490 -0.030 1.04e-02 9.25e+03 8.55e+00 bond pdb=" N VAL A 113 " pdb=" CA VAL A 113 " ideal model delta sigma weight residual 1.458 1.494 -0.036 1.41e-02 5.03e+03 6.52e+00 bond pdb=" N TRP B 66 " pdb=" CA TRP B 66 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.29e-02 6.01e+03 6.25e+00 bond pdb=" N THR A 384 " pdb=" CA THR A 384 " ideal model delta sigma weight residual 1.458 1.489 -0.030 1.26e-02 6.30e+03 5.80e+00 ... (remaining 8945 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.23: 11237 1.23 - 2.46: 701 2.46 - 3.69: 116 3.69 - 4.92: 30 4.92 - 6.15: 8 Bond angle restraints: 12092 Sorted by residual: angle pdb=" N VAL B 146 " pdb=" CA VAL B 146 " pdb=" C VAL B 146 " ideal model delta sigma weight residual 113.53 107.56 5.97 9.80e-01 1.04e+00 3.71e+01 angle pdb=" N VAL A 146 " pdb=" CA VAL A 146 " pdb=" C VAL A 146 " ideal model delta sigma weight residual 113.20 107.78 5.42 9.60e-01 1.09e+00 3.19e+01 angle pdb=" N LEU B 298 " pdb=" CA LEU B 298 " pdb=" C LEU B 298 " ideal model delta sigma weight residual 114.62 108.47 6.15 1.14e+00 7.69e-01 2.91e+01 angle pdb=" N ILE A 89 " pdb=" CA ILE A 89 " pdb=" C ILE A 89 " ideal model delta sigma weight residual 112.90 107.73 5.17 9.60e-01 1.09e+00 2.90e+01 angle pdb=" N VAL A 63 " pdb=" CA VAL A 63 " pdb=" C VAL A 63 " ideal model delta sigma weight residual 113.71 109.12 4.59 9.50e-01 1.11e+00 2.33e+01 ... (remaining 12087 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 4629 17.94 - 35.88: 636 35.88 - 53.82: 149 53.82 - 71.76: 32 71.76 - 89.70: 8 Dihedral angle restraints: 5454 sinusoidal: 2164 harmonic: 3290 Sorted by residual: dihedral pdb=" CA ARG A 14 " pdb=" C ARG A 14 " pdb=" N ARG A 15 " pdb=" CA ARG A 15 " ideal model delta harmonic sigma weight residual 180.00 151.62 28.38 0 5.00e+00 4.00e-02 3.22e+01 dihedral pdb=" CA ARG B 14 " pdb=" C ARG B 14 " pdb=" N ARG B 15 " pdb=" CA ARG B 15 " ideal model delta harmonic sigma weight residual 180.00 154.72 25.28 0 5.00e+00 4.00e-02 2.56e+01 dihedral pdb=" CA ASP B 277 " pdb=" C ASP B 277 " pdb=" N SER B 278 " pdb=" CA SER B 278 " ideal model delta harmonic sigma weight residual 180.00 155.58 24.42 0 5.00e+00 4.00e-02 2.39e+01 ... (remaining 5451 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 1045 0.041 - 0.083: 319 0.083 - 0.124: 69 0.124 - 0.165: 6 0.165 - 0.207: 1 Chirality restraints: 1440 Sorted by residual: chirality pdb=" CA ASP A 117 " pdb=" N ASP A 117 " pdb=" C ASP A 117 " pdb=" CB ASP A 117 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.07e+00 chirality pdb=" CA VAL A 113 " pdb=" N VAL A 113 " pdb=" C VAL A 113 " pdb=" CB VAL A 113 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.66e-01 chirality pdb=" CA ILE A 548 " pdb=" N ILE A 548 " pdb=" C ILE A 548 " pdb=" CB ILE A 548 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.42e-01 ... (remaining 1437 not shown) Planarity restraints: 1532 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL A 65 " -0.014 2.00e-02 2.50e+03 2.91e-02 8.48e+00 pdb=" C VAL A 65 " 0.050 2.00e-02 2.50e+03 pdb=" O VAL A 65 " -0.019 2.00e-02 2.50e+03 pdb=" N TRP A 66 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN B 477 " -0.007 2.00e-02 2.50e+03 1.48e-02 2.19e+00 pdb=" C ASN B 477 " 0.026 2.00e-02 2.50e+03 pdb=" O ASN B 477 " -0.010 2.00e-02 2.50e+03 pdb=" N GLY B 478 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TRP A 17 " 0.024 5.00e-02 4.00e+02 3.58e-02 2.06e+00 pdb=" N PRO A 18 " -0.062 5.00e-02 4.00e+02 pdb=" CA PRO A 18 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO A 18 " 0.020 5.00e-02 4.00e+02 ... (remaining 1529 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 431 2.71 - 3.26: 9210 3.26 - 3.81: 14040 3.81 - 4.35: 18790 4.35 - 4.90: 30385 Nonbonded interactions: 72856 Sorted by model distance: nonbonded pdb=" O ARG A 61 " pdb=" OG SER A 62 " model vdw 2.163 3.040 nonbonded pdb=" OD1 ASN A 417 " pdb=" NH2 ARG A 441 " model vdw 2.232 3.120 nonbonded pdb=" OD1 ASN B 563 " pdb=" N ASP B 564 " model vdw 2.234 3.120 nonbonded pdb=" O THR A 285 " pdb=" OG SER A 289 " model vdw 2.239 3.040 nonbonded pdb=" OG1 THR A 348 " pdb=" O LEU A 359 " model vdw 2.247 3.040 ... (remaining 72851 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: 0.04 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.170 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: 0.440 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 23.750 Find NCS groups from input model: 0.270 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8021 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 : 0.005 0.041 8950 Z= 0.235 Angle : 0.695 6.151 12092 Z= 0.429 Chirality : 0.041 0.207 1440 Planarity : 0.003 0.036 1532 Dihedral : 17.551 89.702 3326 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 0.62 % Allowed : 28.82 % Favored : 70.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.08 (0.23), residues: 1134 helix: -2.02 (0.19), residues: 682 sheet: 0.27 (0.92), residues: 24 loop : -1.96 (0.27), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 66 HIS 0.004 0.001 HIS A 214 PHE 0.014 0.001 PHE B 429 TYR 0.009 0.001 TYR B 439 ARG 0.003 0.000 ARG B 102 Details of bonding type rmsd hydrogen bonds : bond 0.21750 ( 355) hydrogen bonds : angle 9.07765 ( 1047) covalent geometry : bond 0.00454 ( 8950) covalent geometry : angle 0.69471 (12092) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 138 time to evaluate : 0.936 Fit side-chains revert: symmetry clash REVERT: A 100 MET cc_start: 0.8127 (ttp) cc_final: 0.7757 (ttp) REVERT: B 255 ILE cc_start: 0.9180 (pt) cc_final: 0.8734 (mp) REVERT: B 280 THR cc_start: 0.7456 (p) cc_final: 0.7112 (p) outliers start: 6 outliers final: 2 residues processed: 141 average time/residue: 0.2030 time to fit residues: 40.3917 Evaluate side-chains 116 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 114 time to evaluate : 0.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 435 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 1.9990 chunk 84 optimal weight: 0.8980 chunk 47 optimal weight: 3.9990 chunk 28 optimal weight: 0.2980 chunk 57 optimal weight: 0.8980 chunk 45 optimal weight: 1.9990 chunk 87 optimal weight: 5.9990 chunk 33 optimal weight: 5.9990 chunk 53 optimal weight: 9.9990 chunk 65 optimal weight: 0.5980 chunk 101 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 576 HIS B 405 HIS B 435 ASN ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3996 r_free = 0.3996 target = 0.174089 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.124744 restraints weight = 11439.346| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.119185 restraints weight = 15724.583| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3379 r_free = 0.3379 target = 0.121381 restraints weight = 14747.435| |-----------------------------------------------------------------------------| r_work (final): 0.3332 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7926 moved from start: 0.1444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 8950 Z= 0.163 Angle : 0.626 7.046 12092 Z= 0.339 Chirality : 0.043 0.144 1440 Planarity : 0.004 0.048 1532 Dihedral : 6.282 50.657 1242 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 3.93 % Allowed : 26.76 % Favored : 69.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.99 (0.24), residues: 1134 helix: -1.93 (0.19), residues: 720 sheet: -0.53 (0.70), residues: 50 loop : -1.92 (0.30), residues: 364 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 17 HIS 0.005 0.001 HIS A 576 PHE 0.016 0.002 PHE B 429 TYR 0.017 0.001 TYR A 439 ARG 0.006 0.000 ARG A 488 Details of bonding type rmsd hydrogen bonds : bond 0.04002 ( 355) hydrogen bonds : angle 5.64229 ( 1047) covalent geometry : bond 0.00369 ( 8950) covalent geometry : angle 0.62590 (12092) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 127 time to evaluate : 0.906 Fit side-chains REVERT: A 148 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7697 (ttp80) REVERT: A 319 PHE cc_start: 0.8850 (OUTLIER) cc_final: 0.8453 (m-80) REVERT: A 421 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8460 (mp) REVERT: B 100 MET cc_start: 0.8252 (tmm) cc_final: 0.7839 (ttt) REVERT: B 255 ILE cc_start: 0.9165 (pt) cc_final: 0.8711 (mp) REVERT: B 276 MET cc_start: 0.7693 (mpp) cc_final: 0.7234 (mpp) REVERT: B 280 THR cc_start: 0.7898 (p) cc_final: 0.7635 (p) REVERT: B 290 SER cc_start: 0.8142 (OUTLIER) cc_final: 0.7881 (p) outliers start: 38 outliers final: 21 residues processed: 159 average time/residue: 0.1620 time to fit residues: 38.4668 Evaluate side-chains 135 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 110 time to evaluate : 0.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 120 SER Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 166 GLN Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 414 SER Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 80 ILE Chi-restraints excluded: chain B residue 144 ILE Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 290 SER Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 562 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 12 optimal weight: 2.9990 chunk 79 optimal weight: 0.1980 chunk 62 optimal weight: 0.6980 chunk 4 optimal weight: 0.9990 chunk 46 optimal weight: 3.9990 chunk 27 optimal weight: 1.9990 chunk 10 optimal weight: 0.9980 chunk 52 optimal weight: 8.9990 chunk 16 optimal weight: 0.7980 chunk 48 optimal weight: 0.9980 chunk 82 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 435 ASN B 405 HIS ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4056 r_free = 0.4056 target = 0.179338 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.130644 restraints weight = 11641.257| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.126453 restraints weight = 15003.798| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.128802 restraints weight = 14187.383| |-----------------------------------------------------------------------------| r_work (final): 0.3401 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7892 moved from start: 0.1884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8950 Z= 0.136 Angle : 0.582 6.589 12092 Z= 0.311 Chirality : 0.042 0.142 1440 Planarity : 0.004 0.054 1532 Dihedral : 6.076 55.294 1240 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer: Outliers : 5.17 % Allowed : 27.07 % Favored : 67.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.74 (0.24), residues: 1134 helix: -1.69 (0.19), residues: 710 sheet: -0.43 (0.71), residues: 50 loop : -1.94 (0.29), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 17 HIS 0.004 0.001 HIS A 568 PHE 0.018 0.001 PHE A 429 TYR 0.035 0.001 TYR A 439 ARG 0.008 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.03376 ( 355) hydrogen bonds : angle 5.10997 ( 1047) covalent geometry : bond 0.00308 ( 8950) covalent geometry : angle 0.58166 (12092) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 121 time to evaluate : 0.904 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8801 (tpp) cc_final: 0.8104 (tpt) REVERT: A 148 ARG cc_start: 0.7945 (OUTLIER) cc_final: 0.7673 (ttp80) REVERT: A 319 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8389 (m-80) REVERT: A 421 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8352 (mp) REVERT: B 36 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8643 (mp) REVERT: B 100 MET cc_start: 0.8276 (tmm) cc_final: 0.7889 (ttt) REVERT: B 255 ILE cc_start: 0.9097 (pt) cc_final: 0.8704 (mp) REVERT: B 286 VAL cc_start: 0.9393 (p) cc_final: 0.8951 (t) REVERT: B 290 SER cc_start: 0.8117 (OUTLIER) cc_final: 0.7894 (p) outliers start: 50 outliers final: 28 residues processed: 160 average time/residue: 0.1544 time to fit residues: 37.2661 Evaluate side-chains 142 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 109 time to evaluate : 0.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 166 GLN Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 402 MET Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 488 ARG Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 290 SER Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Chi-restraints excluded: chain B residue 562 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 87 optimal weight: 0.1980 chunk 5 optimal weight: 0.8980 chunk 23 optimal weight: 2.9990 chunk 98 optimal weight: 0.9990 chunk 39 optimal weight: 9.9990 chunk 16 optimal weight: 1.9990 chunk 92 optimal weight: 20.0000 chunk 99 optimal weight: 0.2980 chunk 107 optimal weight: 0.8980 chunk 2 optimal weight: 0.7980 chunk 77 optimal weight: 0.8980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 430 ASN A 435 ASN B 405 HIS ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.180323 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.133431 restraints weight = 11604.417| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.125019 restraints weight = 13703.306| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.127340 restraints weight = 13643.582| |-----------------------------------------------------------------------------| r_work (final): 0.3314 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7963 moved from start: 0.2128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8950 Z= 0.121 Angle : 0.567 9.231 12092 Z= 0.300 Chirality : 0.041 0.196 1440 Planarity : 0.004 0.055 1532 Dihedral : 5.932 58.677 1240 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 5.89 % Allowed : 26.45 % Favored : 67.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.24), residues: 1134 helix: -1.50 (0.19), residues: 710 sheet: -0.27 (0.71), residues: 50 loop : -1.88 (0.29), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 17 HIS 0.004 0.001 HIS A 568 PHE 0.011 0.001 PHE A 462 TYR 0.018 0.001 TYR A 439 ARG 0.005 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.03051 ( 355) hydrogen bonds : angle 4.86117 ( 1047) covalent geometry : bond 0.00276 ( 8950) covalent geometry : angle 0.56700 (12092) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 122 time to evaluate : 1.053 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8774 (tpp) cc_final: 0.8159 (tpp) REVERT: A 148 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7640 (ttp80) REVERT: A 208 GLU cc_start: 0.7379 (tt0) cc_final: 0.7128 (tt0) REVERT: A 289 SER cc_start: 0.8741 (p) cc_final: 0.8533 (t) REVERT: A 319 PHE cc_start: 0.8811 (OUTLIER) cc_final: 0.8547 (m-80) REVERT: A 421 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.8354 (mp) REVERT: A 424 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7292 (tp-100) REVERT: B 100 MET cc_start: 0.8312 (tmm) cc_final: 0.7933 (ttt) REVERT: B 255 ILE cc_start: 0.9067 (pt) cc_final: 0.8702 (mp) REVERT: B 280 THR cc_start: 0.7707 (OUTLIER) cc_final: 0.7489 (p) REVERT: B 286 VAL cc_start: 0.9396 (p) cc_final: 0.8958 (t) REVERT: B 290 SER cc_start: 0.8138 (OUTLIER) cc_final: 0.7903 (p) outliers start: 57 outliers final: 36 residues processed: 162 average time/residue: 0.1795 time to fit residues: 44.3308 Evaluate side-chains 151 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 109 time to evaluate : 1.070 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 166 GLN Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 402 MET Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 488 ARG Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 290 SER Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Chi-restraints excluded: chain B residue 562 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 78 optimal weight: 1.9990 chunk 35 optimal weight: 7.9990 chunk 89 optimal weight: 1.9990 chunk 57 optimal weight: 0.6980 chunk 11 optimal weight: 0.0040 chunk 70 optimal weight: 0.5980 chunk 65 optimal weight: 0.7980 chunk 40 optimal weight: 10.0000 chunk 9 optimal weight: 0.9980 chunk 60 optimal weight: 0.1980 chunk 66 optimal weight: 0.4980 overall best weight: 0.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 430 ASN A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4080 r_free = 0.4080 target = 0.181711 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.132591 restraints weight = 11537.578| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.128820 restraints weight = 15180.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.131421 restraints weight = 13157.849| |-----------------------------------------------------------------------------| r_work (final): 0.3453 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 8950 Z= 0.105 Angle : 0.556 7.677 12092 Z= 0.291 Chirality : 0.041 0.193 1440 Planarity : 0.004 0.056 1532 Dihedral : 5.764 59.526 1240 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 6.20 % Allowed : 26.45 % Favored : 67.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.32 (0.24), residues: 1134 helix: -1.32 (0.19), residues: 714 sheet: -0.20 (0.69), residues: 50 loop : -1.87 (0.30), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 17 HIS 0.004 0.001 HIS A 568 PHE 0.010 0.001 PHE A 115 TYR 0.013 0.001 TYR A 439 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02903 ( 355) hydrogen bonds : angle 4.65051 ( 1047) covalent geometry : bond 0.00234 ( 8950) covalent geometry : angle 0.55593 (12092) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 185 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 125 time to evaluate : 0.968 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 67 MET cc_start: 0.8812 (tpp) cc_final: 0.8253 (tpp) REVERT: A 148 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7682 (ttp80) REVERT: A 208 GLU cc_start: 0.7342 (tt0) cc_final: 0.7070 (tt0) REVERT: A 289 SER cc_start: 0.8686 (p) cc_final: 0.8435 (t) REVERT: A 319 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.8459 (m-80) REVERT: A 421 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8287 (mp) REVERT: A 424 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.7232 (tp-100) REVERT: A 430 ASN cc_start: 0.7889 (OUTLIER) cc_final: 0.7602 (p0) REVERT: B 36 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8582 (mp) REVERT: B 100 MET cc_start: 0.8241 (tmm) cc_final: 0.7879 (ttt) REVERT: B 255 ILE cc_start: 0.9042 (pt) cc_final: 0.8706 (mp) REVERT: B 276 MET cc_start: 0.7288 (mpp) cc_final: 0.6998 (mpp) REVERT: B 280 THR cc_start: 0.7505 (OUTLIER) cc_final: 0.7290 (p) REVERT: B 286 VAL cc_start: 0.9321 (p) cc_final: 0.8981 (t) REVERT: B 468 ASN cc_start: 0.7658 (t0) cc_final: 0.7141 (t0) outliers start: 60 outliers final: 37 residues processed: 167 average time/residue: 0.1566 time to fit residues: 39.8801 Evaluate side-chains 160 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 116 time to evaluate : 0.919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 166 GLN Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 430 ASN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 488 ARG Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 63 optimal weight: 1.9990 chunk 4 optimal weight: 0.0030 chunk 86 optimal weight: 1.9990 chunk 51 optimal weight: 0.0870 chunk 55 optimal weight: 5.9990 chunk 33 optimal weight: 7.9990 chunk 21 optimal weight: 2.9990 chunk 101 optimal weight: 1.9990 chunk 106 optimal weight: 0.5980 chunk 7 optimal weight: 0.7980 chunk 29 optimal weight: 2.9990 overall best weight: 0.6970 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 430 ASN A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.180967 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.133805 restraints weight = 11509.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.130958 restraints weight = 18814.432| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.132670 restraints weight = 15221.854| |-----------------------------------------------------------------------------| r_work (final): 0.3503 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.2475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 8950 Z= 0.128 Angle : 0.573 7.197 12092 Z= 0.298 Chirality : 0.042 0.147 1440 Planarity : 0.004 0.055 1532 Dihedral : 5.752 58.628 1240 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.41 % Favored : 95.50 % Rotamer: Outliers : 5.89 % Allowed : 27.07 % Favored : 67.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.26 (0.24), residues: 1134 helix: -1.30 (0.19), residues: 722 sheet: -0.13 (0.68), residues: 50 loop : -1.78 (0.30), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 17 HIS 0.004 0.001 HIS A 568 PHE 0.011 0.001 PHE A 462 TYR 0.015 0.001 TYR A 130 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02957 ( 355) hydrogen bonds : angle 4.59432 ( 1047) covalent geometry : bond 0.00297 ( 8950) covalent geometry : angle 0.57267 (12092) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 118 time to evaluate : 0.911 Fit side-chains revert: symmetry clash REVERT: A 43 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7956 (t80) REVERT: A 67 MET cc_start: 0.8833 (tpp) cc_final: 0.8226 (tpp) REVERT: A 148 ARG cc_start: 0.7948 (OUTLIER) cc_final: 0.7726 (ttp80) REVERT: A 319 PHE cc_start: 0.8802 (OUTLIER) cc_final: 0.8543 (m-80) REVERT: A 421 LEU cc_start: 0.8610 (OUTLIER) cc_final: 0.8291 (mp) REVERT: A 424 GLN cc_start: 0.7611 (OUTLIER) cc_final: 0.7264 (tp-100) REVERT: A 430 ASN cc_start: 0.7935 (OUTLIER) cc_final: 0.7644 (p0) REVERT: B 12 THR cc_start: 0.6064 (OUTLIER) cc_final: 0.5611 (m) REVERT: B 36 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8494 (mp) REVERT: B 100 MET cc_start: 0.8291 (tmm) cc_final: 0.7944 (ttt) REVERT: B 208 GLU cc_start: 0.7544 (tt0) cc_final: 0.7291 (tt0) REVERT: B 255 ILE cc_start: 0.9090 (pt) cc_final: 0.8734 (mp) REVERT: B 280 THR cc_start: 0.7571 (OUTLIER) cc_final: 0.7369 (p) REVERT: B 286 VAL cc_start: 0.9379 (p) cc_final: 0.9027 (t) REVERT: B 468 ASN cc_start: 0.7607 (t0) cc_final: 0.7089 (t0) outliers start: 57 outliers final: 41 residues processed: 159 average time/residue: 0.1536 time to fit residues: 37.0816 Evaluate side-chains 162 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 112 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 43 PHE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 166 GLN Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 430 ASN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 291 MET Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 103 optimal weight: 7.9990 chunk 100 optimal weight: 8.9990 chunk 57 optimal weight: 0.4980 chunk 104 optimal weight: 0.0060 chunk 40 optimal weight: 1.9990 chunk 70 optimal weight: 0.9980 chunk 74 optimal weight: 3.9990 chunk 71 optimal weight: 0.5980 chunk 59 optimal weight: 0.5980 chunk 30 optimal weight: 0.5980 chunk 67 optimal weight: 0.8980 overall best weight: 0.4596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 430 ASN A 435 ASN B 405 HIS ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.182074 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3552 r_free = 0.3552 target = 0.133780 restraints weight = 11662.727| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.130068 restraints weight = 15314.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.132372 restraints weight = 14390.336| |-----------------------------------------------------------------------------| r_work (final): 0.3497 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7826 moved from start: 0.2625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 8950 Z= 0.109 Angle : 0.560 7.728 12092 Z= 0.291 Chirality : 0.041 0.144 1440 Planarity : 0.003 0.055 1532 Dihedral : 5.615 57.711 1240 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.50 % Favored : 95.41 % Rotamer: Outliers : 5.79 % Allowed : 27.58 % Favored : 66.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.24), residues: 1134 helix: -1.19 (0.19), residues: 724 sheet: -0.09 (0.68), residues: 50 loop : -1.74 (0.31), residues: 360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 17 HIS 0.004 0.001 HIS A 568 PHE 0.008 0.001 PHE A 288 TYR 0.013 0.001 TYR A 130 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02856 ( 355) hydrogen bonds : angle 4.50183 ( 1047) covalent geometry : bond 0.00247 ( 8950) covalent geometry : angle 0.56023 (12092) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 122 time to evaluate : 1.051 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8835 (tpp) cc_final: 0.8231 (tpp) REVERT: A 148 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7695 (ttp80) REVERT: A 319 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8473 (m-80) REVERT: A 421 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8287 (mp) REVERT: A 424 GLN cc_start: 0.7588 (OUTLIER) cc_final: 0.7237 (tp-100) REVERT: B 12 THR cc_start: 0.6031 (OUTLIER) cc_final: 0.5583 (m) REVERT: B 36 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8636 (mp) REVERT: B 89 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8134 (tt) REVERT: B 100 MET cc_start: 0.8275 (tmm) cc_final: 0.7927 (ttt) REVERT: B 208 GLU cc_start: 0.7515 (tt0) cc_final: 0.7256 (tt0) REVERT: B 255 ILE cc_start: 0.9042 (pt) cc_final: 0.8723 (mp) REVERT: B 286 VAL cc_start: 0.9304 (p) cc_final: 0.8987 (t) REVERT: B 468 ASN cc_start: 0.7670 (t0) cc_final: 0.7107 (t0) outliers start: 56 outliers final: 40 residues processed: 166 average time/residue: 0.1553 time to fit residues: 39.4674 Evaluate side-chains 158 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 111 time to evaluate : 0.974 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 PHE Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 89 ILE Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 291 MET Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 40 optimal weight: 3.9990 chunk 96 optimal weight: 0.8980 chunk 51 optimal weight: 0.8980 chunk 85 optimal weight: 1.9990 chunk 43 optimal weight: 0.6980 chunk 102 optimal weight: 0.5980 chunk 99 optimal weight: 0.8980 chunk 37 optimal weight: 1.9990 chunk 86 optimal weight: 0.9990 chunk 41 optimal weight: 0.8980 chunk 49 optimal weight: 6.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.180538 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.132899 restraints weight = 11751.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.131375 restraints weight = 20937.391| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.133246 restraints weight = 14621.483| |-----------------------------------------------------------------------------| r_work (final): 0.3455 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7805 moved from start: 0.2676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8950 Z= 0.136 Angle : 0.595 12.780 12092 Z= 0.303 Chirality : 0.043 0.283 1440 Planarity : 0.004 0.055 1532 Dihedral : 5.676 53.954 1240 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.67 % Favored : 95.24 % Rotamer: Outliers : 5.27 % Allowed : 28.10 % Favored : 66.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.12 (0.24), residues: 1134 helix: -1.16 (0.19), residues: 722 sheet: -0.02 (0.69), residues: 50 loop : -1.81 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 17 HIS 0.003 0.001 HIS A 568 PHE 0.009 0.001 PHE A 189 TYR 0.027 0.001 TYR A 439 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02934 ( 355) hydrogen bonds : angle 4.51499 ( 1047) covalent geometry : bond 0.00317 ( 8950) covalent geometry : angle 0.59533 (12092) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 116 time to evaluate : 0.984 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8751 (tpp) cc_final: 0.8151 (tpp) REVERT: A 148 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7723 (ttp80) REVERT: A 319 PHE cc_start: 0.8814 (OUTLIER) cc_final: 0.8575 (m-80) REVERT: A 421 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8330 (mp) REVERT: A 424 GLN cc_start: 0.7549 (OUTLIER) cc_final: 0.7197 (tp-100) REVERT: B 12 THR cc_start: 0.6095 (OUTLIER) cc_final: 0.5833 (m) REVERT: B 36 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8673 (mp) REVERT: B 89 ILE cc_start: 0.8428 (OUTLIER) cc_final: 0.8096 (tt) REVERT: B 100 MET cc_start: 0.8327 (OUTLIER) cc_final: 0.8025 (ttt) REVERT: B 208 GLU cc_start: 0.7559 (tt0) cc_final: 0.7314 (tt0) REVERT: B 255 ILE cc_start: 0.9096 (pt) cc_final: 0.8734 (mp) REVERT: B 286 VAL cc_start: 0.9369 (p) cc_final: 0.9028 (t) REVERT: B 468 ASN cc_start: 0.7556 (t0) cc_final: 0.6973 (t0) outliers start: 51 outliers final: 42 residues processed: 156 average time/residue: 0.1603 time to fit residues: 38.2133 Evaluate side-chains 162 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 112 time to evaluate : 0.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 89 ILE Chi-restraints excluded: chain B residue 100 MET Chi-restraints excluded: chain B residue 114 SER Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 291 MET Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 412 LEU Chi-restraints excluded: chain B residue 435 ASN Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 74 optimal weight: 2.9990 chunk 27 optimal weight: 0.9980 chunk 3 optimal weight: 0.6980 chunk 78 optimal weight: 0.0570 chunk 6 optimal weight: 0.6980 chunk 79 optimal weight: 0.6980 chunk 16 optimal weight: 0.8980 chunk 87 optimal weight: 3.9990 chunk 77 optimal weight: 1.9990 chunk 49 optimal weight: 10.0000 chunk 32 optimal weight: 10.0000 overall best weight: 0.6098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4072 r_free = 0.4072 target = 0.181402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.133423 restraints weight = 11605.964| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.130947 restraints weight = 16763.657| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.133050 restraints weight = 16380.826| |-----------------------------------------------------------------------------| r_work (final): 0.3450 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7796 moved from start: 0.2764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8950 Z= 0.121 Angle : 0.595 13.311 12092 Z= 0.301 Chirality : 0.042 0.301 1440 Planarity : 0.003 0.055 1532 Dihedral : 5.630 52.157 1240 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.67 % Favored : 95.24 % Rotamer: Outliers : 5.58 % Allowed : 28.31 % Favored : 66.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.24), residues: 1134 helix: -1.12 (0.19), residues: 724 sheet: -0.01 (0.69), residues: 50 loop : -1.79 (0.31), residues: 360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 17 HIS 0.003 0.001 HIS A 568 PHE 0.009 0.001 PHE A 115 TYR 0.023 0.001 TYR A 439 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02872 ( 355) hydrogen bonds : angle 4.45807 ( 1047) covalent geometry : bond 0.00279 ( 8950) covalent geometry : angle 0.59550 (12092) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 117 time to evaluate : 0.923 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8816 (tpp) cc_final: 0.8188 (tpp) REVERT: A 148 ARG cc_start: 0.8002 (OUTLIER) cc_final: 0.7782 (ttp80) REVERT: A 319 PHE cc_start: 0.8785 (OUTLIER) cc_final: 0.8531 (m-80) REVERT: A 421 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8327 (mp) REVERT: A 424 GLN cc_start: 0.7569 (OUTLIER) cc_final: 0.7199 (tp-100) REVERT: B 12 THR cc_start: 0.6004 (OUTLIER) cc_final: 0.5604 (m) REVERT: B 36 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8500 (mp) REVERT: B 89 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.8110 (tt) REVERT: B 100 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.8018 (ttt) REVERT: B 208 GLU cc_start: 0.7580 (tt0) cc_final: 0.7329 (tt0) REVERT: B 255 ILE cc_start: 0.9068 (pt) cc_final: 0.8713 (mp) REVERT: B 286 VAL cc_start: 0.9319 (p) cc_final: 0.8986 (t) REVERT: B 468 ASN cc_start: 0.7596 (t0) cc_final: 0.7042 (t0) REVERT: B 566 LEU cc_start: 0.6794 (OUTLIER) cc_final: 0.6508 (pp) outliers start: 54 outliers final: 44 residues processed: 159 average time/residue: 0.1540 time to fit residues: 37.3669 Evaluate side-chains 166 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 113 time to evaluate : 1.139 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 366 ILE Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 89 ILE Chi-restraints excluded: chain B residue 100 MET Chi-restraints excluded: chain B residue 114 SER Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 291 MET Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 412 LEU Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Chi-restraints excluded: chain B residue 561 THR Chi-restraints excluded: chain B residue 566 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 24 optimal weight: 0.3980 chunk 95 optimal weight: 7.9990 chunk 72 optimal weight: 0.9990 chunk 70 optimal weight: 0.9990 chunk 87 optimal weight: 0.9980 chunk 15 optimal weight: 0.6980 chunk 73 optimal weight: 2.9990 chunk 8 optimal weight: 0.5980 chunk 88 optimal weight: 6.9990 chunk 100 optimal weight: 10.0000 chunk 68 optimal weight: 0.7980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.181095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3540 r_free = 0.3540 target = 0.132869 restraints weight = 11621.649| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.129910 restraints weight = 16561.379| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.131915 restraints weight = 15292.139| |-----------------------------------------------------------------------------| r_work (final): 0.3463 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7815 moved from start: 0.2846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8950 Z= 0.129 Angle : 0.602 14.167 12092 Z= 0.303 Chirality : 0.042 0.315 1440 Planarity : 0.003 0.055 1532 Dihedral : 5.607 50.860 1240 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.76 % Favored : 95.15 % Rotamer: Outliers : 5.68 % Allowed : 28.62 % Favored : 65.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.24), residues: 1134 helix: -1.05 (0.19), residues: 722 sheet: 0.01 (0.69), residues: 50 loop : -1.78 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 17 HIS 0.003 0.001 HIS A 568 PHE 0.009 0.001 PHE B 429 TYR 0.023 0.001 TYR A 439 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02904 ( 355) hydrogen bonds : angle 4.44809 ( 1047) covalent geometry : bond 0.00301 ( 8950) covalent geometry : angle 0.60156 (12092) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2268 Ramachandran restraints generated. 1134 Oldfield, 0 Emsley, 1134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 115 time to evaluate : 1.002 Fit side-chains revert: symmetry clash REVERT: A 67 MET cc_start: 0.8816 (tpp) cc_final: 0.8200 (tpp) REVERT: A 319 PHE cc_start: 0.8774 (OUTLIER) cc_final: 0.8566 (m-80) REVERT: A 421 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8342 (mp) REVERT: A 424 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.7184 (tp-100) REVERT: B 12 THR cc_start: 0.5998 (OUTLIER) cc_final: 0.5610 (m) REVERT: B 36 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8539 (mp) REVERT: B 89 ILE cc_start: 0.8474 (OUTLIER) cc_final: 0.8155 (tt) REVERT: B 100 MET cc_start: 0.8337 (OUTLIER) cc_final: 0.8038 (ttt) REVERT: B 208 GLU cc_start: 0.7591 (tt0) cc_final: 0.7343 (tt0) REVERT: B 255 ILE cc_start: 0.9086 (pt) cc_final: 0.8723 (mp) REVERT: B 286 VAL cc_start: 0.9292 (p) cc_final: 0.8968 (t) REVERT: B 468 ASN cc_start: 0.7572 (t0) cc_final: 0.7036 (t0) REVERT: B 566 LEU cc_start: 0.6828 (OUTLIER) cc_final: 0.6548 (pp) outliers start: 55 outliers final: 45 residues processed: 157 average time/residue: 0.1584 time to fit residues: 37.7565 Evaluate side-chains 166 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 113 time to evaluate : 0.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 42 THR Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 66 TRP Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 319 PHE Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 351 TYR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 366 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 424 GLN Chi-restraints excluded: chain A residue 435 ASN Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 523 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 550 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 568 HIS Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 19 THR Chi-restraints excluded: chain B residue 36 LEU Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 89 ILE Chi-restraints excluded: chain B residue 100 MET Chi-restraints excluded: chain B residue 114 SER Chi-restraints excluded: chain B residue 166 GLN Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 242 MET Chi-restraints excluded: chain B residue 291 MET Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 396 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 523 LEU Chi-restraints excluded: chain B residue 561 THR Chi-restraints excluded: chain B residue 566 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 78 optimal weight: 0.8980 chunk 37 optimal weight: 0.0170 chunk 12 optimal weight: 0.8980 chunk 40 optimal weight: 3.9990 chunk 53 optimal weight: 5.9990 chunk 86 optimal weight: 0.6980 chunk 54 optimal weight: 0.4980 chunk 111 optimal weight: 20.0000 chunk 102 optimal weight: 5.9990 chunk 84 optimal weight: 0.9990 chunk 87 optimal weight: 0.7980 overall best weight: 0.5818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 435 ASN B 405 HIS ** B 427 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.181663 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.134295 restraints weight = 11655.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.132930 restraints weight = 14831.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3544 r_free = 0.3544 target = 0.133985 restraints weight = 13191.638| |-----------------------------------------------------------------------------| r_work (final): 0.3498 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7775 moved from start: 0.2929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8950 Z= 0.119 Angle : 0.593 13.611 12092 Z= 0.299 Chirality : 0.042 0.305 1440 Planarity : 0.003 0.055 1532 Dihedral : 5.585 53.840 1240 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.59 % Favored : 95.33 % Rotamer: Outliers : 5.37 % Allowed : 29.03 % Favored : 65.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.24), residues: 1134 helix: -0.99 (0.19), residues: 726 sheet: 0.04 (0.69), residues: 50 loop : -1.82 (0.31), residues: 358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 17 HIS 0.003 0.001 HIS A 568 PHE 0.013 0.001 PHE A 462 TYR 0.021 0.001 TYR A 439 ARG 0.003 0.000 ARG A 530 Details of bonding type rmsd hydrogen bonds : bond 0.02851 ( 355) hydrogen bonds : angle 4.41892 ( 1047) covalent geometry : bond 0.00273 ( 8950) covalent geometry : angle 0.59280 (12092) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3592.00 seconds wall clock time: 63 minutes 2.03 seconds (3782.03 seconds total)