Starting phenix.real_space_refine on Thu Mar 13 14:31:18 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.96 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.map" model { file = "/net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dp0_27627/03_2025/8dp0_27627.cif" } resolution = 2.96 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= -0.017 sd= 0.061 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 43 5.16 5 C 5699 2.51 5 N 1529 2.21 5 O 1623 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 27 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8894 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 7964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 979, 7964 Classifications: {'peptide': 979} Link IDs: {'PTRANS': 46, 'TRANS': 932} Chain breaks: 6 Chain: "B" Number of atoms: 930 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 930 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Time building chain proxies: 6.61, per 1000 atoms: 0.74 Number of scatterers: 8894 At special positions: 0 Unit cell: (87.98, 92.96, 107.9, 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 43 16.00 O 1623 8.00 N 1529 7.00 C 5699 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: 2.19 Conformation dependent library (CDL) restraints added in 1.0 seconds 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2082 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 10 sheets defined 46.7% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.16 Creating SS restraints... Processing helix chain 'A' and resid 69 through 82 Processing helix chain 'A' and resid 82 through 90 removed outlier: 4.119A pdb=" N ARG A 90 " --> pdb=" O ASP A 86 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 117 removed outlier: 3.540A pdb=" N GLN A 117 " --> pdb=" O GLN A 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 114 through 117' Processing helix chain 'A' and resid 118 through 128 Processing helix chain 'A' and resid 144 through 159 Processing helix chain 'A' and resid 171 through 180 Processing helix chain 'A' and resid 180 through 190 Processing helix chain 'A' and resid 192 through 199 Processing helix chain 'A' and resid 208 through 213 Processing helix chain 'A' and resid 240 through 251 Processing helix chain 'A' and resid 286 through 289 Processing helix chain 'A' and resid 290 through 300 Processing helix chain 'A' and resid 312 through 317 Processing helix chain 'A' and resid 328 through 332 removed outlier: 4.097A pdb=" N GLY A 331 " --> pdb=" O ASP A 328 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL A 332 " --> pdb=" O CYS A 329 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 328 through 332' Processing helix chain 'A' and resid 335 through 340 Processing helix chain 'A' and resid 498 through 502 Processing helix chain 'A' and resid 548 through 561 Processing helix chain 'A' and resid 568 through 578 Processing helix chain 'A' and resid 578 through 583 Processing helix chain 'A' and resid 584 through 587 removed outlier: 6.568A pdb=" N LYS A 587 " --> pdb=" O LYS A 584 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 584 through 587' Processing helix chain 'A' and resid 588 through 595 Processing helix chain 'A' and resid 600 through 613 removed outlier: 3.721A pdb=" N ARG A 613 " --> pdb=" O GLN A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 623 through 631 Processing helix chain 'A' and resid 637 through 649 Processing helix chain 'A' and resid 652 through 659 Processing helix chain 'A' and resid 659 through 667 Processing helix chain 'A' and resid 668 through 670 No H-bonds generated for 'chain 'A' and resid 668 through 670' Processing helix chain 'A' and resid 675 through 688 Processing helix chain 'A' and resid 688 through 706 Processing helix chain 'A' and resid 709 through 724 removed outlier: 3.503A pdb=" N PHE A 713 " --> pdb=" O TYR A 709 " (cutoff:3.500A) Processing helix chain 'A' and resid 725 through 752 removed outlier: 3.641A pdb=" N LEU A 752 " --> pdb=" O ASP A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 766 through 776 Processing helix chain 'A' and resid 798 through 801 Processing helix chain 'A' and resid 838 through 857 Processing helix chain 'A' and resid 888 through 896 removed outlier: 3.987A pdb=" N THR A 895 " --> pdb=" O ILE A 891 " (cutoff:3.500A) Processing helix chain 'A' and resid 904 through 915 removed outlier: 4.542A pdb=" N ASN A 908 " --> pdb=" O ASP A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 917 through 943 Processing helix chain 'A' and resid 948 through 950 No H-bonds generated for 'chain 'A' and resid 948 through 950' Processing helix chain 'A' and resid 964 through 976 removed outlier: 3.820A pdb=" N ILE A 968 " --> pdb=" O ASP A 964 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY A 970 " --> pdb=" O GLY A 966 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ASN A 971 " --> pdb=" O HIS A 967 " (cutoff:3.500A) Processing helix chain 'A' and resid 988 through 996 Processing helix chain 'A' and resid 1003 through 1023 removed outlier: 3.699A pdb=" N HIS A1023 " --> pdb=" O ALA A1019 " (cutoff:3.500A) Processing helix chain 'A' and resid 1023 through 1039 removed outlier: 3.609A pdb=" N MET A1039 " --> pdb=" O LEU A1035 " (cutoff:3.500A) Processing helix chain 'A' and resid 1048 through 1055 removed outlier: 4.315A pdb=" N ARG A1052 " --> pdb=" O ILE A1048 " (cutoff:3.500A) Processing helix chain 'A' and resid 1060 through 1078 Processing helix chain 'A' and resid 1080 through 1091 Processing helix chain 'B' and resid 28 through 32 Processing helix chain 'B' and resid 86 through 90 Processing helix chain 'B' and resid 103 through 109 removed outlier: 3.949A pdb=" N TRP B 107 " --> pdb=" O LEU B 103 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N GLY B 109 " --> pdb=" O SER B 105 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 55 through 58 removed outlier: 3.835A pdb=" N GLU A 55 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 8.192A pdb=" N GLN A 134 " --> pdb=" O GLN A 101 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N GLN A 101 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 229 through 235 removed outlier: 7.145A pdb=" N PHE A 221 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N VAL A 305 " --> pdb=" O PHE A 221 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N VAL A 223 " --> pdb=" O VAL A 305 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N LEU A 307 " --> pdb=" O VAL A 223 " (cutoff:3.500A) removed outlier: 7.468A pdb=" N HIS A 225 " --> pdb=" O LEU A 307 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU A 272 " --> pdb=" O LEU A 281 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 352 through 353 removed outlier: 6.058A pdb=" N VAL A 352 " --> pdb=" O ALA A 528 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 407 through 419 removed outlier: 7.421A pdb=" N VAL A 408 " --> pdb=" O ASP A 369 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N ASP A 369 " --> pdb=" O VAL A 408 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N TRP A 410 " --> pdb=" O GLY A 367 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N GLY A 367 " --> pdb=" O TRP A 410 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL A 412 " --> pdb=" O ILE A 365 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N PHE A 361 " --> pdb=" O PHE A 416 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE A 365 " --> pdb=" O LEU A 519 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N LEU A 519 " --> pdb=" O ILE A 365 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY A 478 " --> pdb=" O LEU A 520 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 393 through 398 removed outlier: 6.734A pdb=" N ILE A 387 " --> pdb=" O LEU A 394 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N GLN A 396 " --> pdb=" O ALA A 385 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ALA A 385 " --> pdb=" O GLN A 396 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ARG A 398 " --> pdb=" O VAL A 383 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N VAL A 383 " --> pdb=" O ARG A 398 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N LEU A 429 " --> pdb=" O ASN A 465 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ASN A 465 " --> pdb=" O LEU A 429 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N LEU A 431 " --> pdb=" O TYR A 463 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N TYR A 463 " --> pdb=" O LEU A 431 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N ILE A 433 " --> pdb=" O LEU A 461 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 783 through 785 removed outlier: 5.910A pdb=" N LEU A 791 " --> pdb=" O VAL A 785 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N LYS A 816 " --> pdb=" O GLY A 794 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU A 796 " --> pdb=" O GLU A 814 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N GLU A 814 " --> pdb=" O LEU A 796 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 783 through 785 removed outlier: 5.910A pdb=" N LEU A 791 " --> pdb=" O VAL A 785 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N LYS A 816 " --> pdb=" O GLY A 794 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU A 796 " --> pdb=" O GLU A 814 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N GLU A 814 " --> pdb=" O LEU A 796 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ILE A 876 " --> pdb=" O THR A 872 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 885 through 887 Processing sheet with id=AA9, first strand: chain 'B' and resid 4 through 7 Processing sheet with id=AB1, first strand: chain 'B' and resid 10 through 12 removed outlier: 3.560A pdb=" N ALA B 49 " --> pdb=" O TRP B 36 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ARG B 38 " --> pdb=" O LEU B 47 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N LEU B 47 " --> pdb=" O ARG B 38 " (cutoff:3.500A) 428 hydrogen bonds defined for protein. 1200 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.23 Time building geometry restraints manager: 2.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2890 1.34 - 1.46: 1560 1.46 - 1.57: 4590 1.57 - 1.69: 0 1.69 - 1.81: 65 Bond restraints: 9105 Sorted by residual: bond pdb=" C ARG A 614 " pdb=" N GLU A 615 " ideal model delta sigma weight residual 1.332 1.315 0.017 1.29e-02 6.01e+03 1.75e+00 bond pdb=" C ALA B 98 " pdb=" O ALA B 98 " ideal model delta sigma weight residual 1.243 1.234 0.010 9.50e-03 1.11e+04 1.07e+00 bond pdb=" N PRO A 54 " pdb=" CA PRO A 54 " ideal model delta sigma weight residual 1.469 1.481 -0.013 1.28e-02 6.10e+03 9.90e-01 bond pdb=" CB ILE A 643 " pdb=" CG2 ILE A 643 " ideal model delta sigma weight residual 1.521 1.491 0.030 3.30e-02 9.18e+02 8.20e-01 bond pdb=" N GLY A 996 " pdb=" CA GLY A 996 " ideal model delta sigma weight residual 1.449 1.437 0.012 1.45e-02 4.76e+03 6.78e-01 ... (remaining 9100 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.56: 12135 1.56 - 3.13: 176 3.13 - 4.69: 21 4.69 - 6.25: 6 6.25 - 7.82: 3 Bond angle restraints: 12341 Sorted by residual: angle pdb=" C ALA B 98 " pdb=" CA ALA B 98 " pdb=" CB ALA B 98 " ideal model delta sigma weight residual 117.23 109.41 7.82 1.36e+00 5.41e-01 3.30e+01 angle pdb=" CA ALA B 98 " pdb=" C ALA B 98 " pdb=" N GLY B 99 " ideal model delta sigma weight residual 119.98 116.67 3.31 8.50e-01 1.38e+00 1.52e+01 angle pdb=" N VAL A 67 " pdb=" CA VAL A 67 " pdb=" C VAL A 67 " ideal model delta sigma weight residual 111.77 108.49 3.28 1.04e+00 9.25e-01 9.96e+00 angle pdb=" N ALA B 98 " pdb=" CA ALA B 98 " pdb=" C ALA B 98 " ideal model delta sigma weight residual 108.67 113.69 -5.02 1.67e+00 3.59e-01 9.05e+00 angle pdb=" N VAL A 326 " pdb=" CA VAL A 326 " pdb=" CB VAL A 326 " ideal model delta sigma weight residual 112.21 109.01 3.20 1.10e+00 8.26e-01 8.49e+00 ... (remaining 12336 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.95: 4870 15.95 - 31.90: 456 31.90 - 47.85: 91 47.85 - 63.80: 22 63.80 - 79.75: 9 Dihedral angle restraints: 5448 sinusoidal: 2234 harmonic: 3214 Sorted by residual: dihedral pdb=" CA ASP B 61 " pdb=" CB ASP B 61 " pdb=" CG ASP B 61 " pdb=" OD1 ASP B 61 " ideal model delta sinusoidal sigma weight residual -30.00 -89.15 59.15 1 2.00e+01 2.50e-03 1.17e+01 dihedral pdb=" CA ASN B 96 " pdb=" C ASN B 96 " pdb=" N GLU B 97 " pdb=" CA GLU B 97 " ideal model delta harmonic sigma weight residual -180.00 -162.92 -17.08 0 5.00e+00 4.00e-02 1.17e+01 dihedral pdb=" CA GLU A 68 " pdb=" C GLU A 68 " pdb=" N GLN A 69 " pdb=" CA GLN A 69 " ideal model delta harmonic sigma weight residual 180.00 163.21 16.79 0 5.00e+00 4.00e-02 1.13e+01 ... (remaining 5445 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 921 0.033 - 0.065: 302 0.065 - 0.098: 92 0.098 - 0.131: 48 0.131 - 0.164: 3 Chirality restraints: 1366 Sorted by residual: chirality pdb=" CA THR A 182 " pdb=" N THR A 182 " pdb=" C THR A 182 " pdb=" CB THR A 182 " both_signs ideal model delta sigma weight residual False 2.53 2.36 0.16 2.00e-01 2.50e+01 6.69e-01 chirality pdb=" CB ILE A 643 " pdb=" CA ILE A 643 " pdb=" CG1 ILE A 643 " pdb=" CG2 ILE A 643 " both_signs ideal model delta sigma weight residual False 2.64 2.51 0.14 2.00e-01 2.50e+01 4.74e-01 chirality pdb=" CA ILE A 368 " pdb=" N ILE A 368 " pdb=" C ILE A 368 " pdb=" CB ILE A 368 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.72e-01 ... (remaining 1363 not shown) Planarity restraints: 1577 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET A 547 " 0.046 5.00e-02 4.00e+02 7.03e-02 7.91e+00 pdb=" N PRO A 548 " -0.122 5.00e-02 4.00e+02 pdb=" CA PRO A 548 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO A 548 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 988 " -0.036 5.00e-02 4.00e+02 5.52e-02 4.87e+00 pdb=" N PRO A 989 " 0.095 5.00e-02 4.00e+02 pdb=" CA PRO A 989 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 989 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE A 370 " -0.027 5.00e-02 4.00e+02 4.05e-02 2.63e+00 pdb=" N PRO A 371 " 0.070 5.00e-02 4.00e+02 pdb=" CA PRO A 371 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 371 " -0.023 5.00e-02 4.00e+02 ... (remaining 1574 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 979 2.75 - 3.29: 8630 3.29 - 3.83: 14731 3.83 - 4.36: 17801 4.36 - 4.90: 30811 Nonbonded interactions: 72952 Sorted by model distance: nonbonded pdb=" OH TYR A1017 " pdb=" O ALA A1054 " model vdw 2.213 3.040 nonbonded pdb=" O TRP A 617 " pdb=" OG SER A 620 " model vdw 2.221 3.040 nonbonded pdb=" OE1 GLN A 705 " pdb=" OG SER A 871 " model vdw 2.268 3.040 nonbonded pdb=" O MET A1033 " pdb=" OG1 THR A1037 " model vdw 2.270 3.040 nonbonded pdb=" OE2 GLU A 384 " pdb=" NE2 GLN A 396 " model vdw 2.280 3.120 ... (remaining 72947 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 81.410 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: 0.340 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 25.800 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:16.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 124.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6833 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 9105 Z= 0.162 Angle : 0.500 7.818 12341 Z= 0.278 Chirality : 0.040 0.164 1366 Planarity : 0.004 0.070 1577 Dihedral : 13.313 79.755 3366 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 0.00 % Allowed : 0.10 % Favored : 99.90 % 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: 1.09 (0.26), residues: 1088 helix: 1.71 (0.25), residues: 452 sheet: 0.23 (0.36), residues: 186 loop : 0.03 (0.30), residues: 450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 125 HIS 0.006 0.001 HIS A1023 PHE 0.011 0.001 PHE A 473 TYR 0.016 0.001 TYR A 110 ARG 0.007 0.000 ARG A 552 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 225 time to evaluate : 1.002 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 225 average time/residue: 1.2050 time to fit residues: 291.2583 Evaluate side-chains 112 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 112 time to evaluate : 0.990 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 92 optimal weight: 0.0470 chunk 82 optimal weight: 2.9990 chunk 45 optimal weight: 1.9990 chunk 28 optimal weight: 10.0000 chunk 55 optimal weight: 1.9990 chunk 44 optimal weight: 4.9990 chunk 85 optimal weight: 2.9990 chunk 33 optimal weight: 0.9990 chunk 51 optimal weight: 0.7980 chunk 63 optimal weight: 2.9990 chunk 98 optimal weight: 5.9990 overall best weight: 1.1684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 291 GLN ** A 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 705 GLN A 959 ASN A1083 GLN B 32 ASN B 118 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.104599 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3079 r_free = 0.3079 target = 0.075978 restraints weight = 17487.163| |-----------------------------------------------------------------------------| r_work (start): 0.3058 rms_B_bonded: 3.24 r_work: 0.2919 rms_B_bonded: 3.76 restraints_weight: 0.5000 r_work (final): 0.2919 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8158 moved from start: 0.5596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 9105 Z= 0.325 Angle : 0.718 9.654 12341 Z= 0.373 Chirality : 0.047 0.178 1366 Planarity : 0.005 0.062 1577 Dihedral : 4.512 17.315 1185 Min Nonbonded Distance : 2.564 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 4.40 % Allowed : 10.75 % Favored : 84.85 % 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: 0.47 (0.25), residues: 1088 helix: 1.13 (0.24), residues: 458 sheet: -0.14 (0.34), residues: 177 loop : -0.23 (0.29), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 812 HIS 0.007 0.001 HIS B 50 PHE 0.014 0.002 PHE A 290 TYR 0.022 0.002 TYR A1067 ARG 0.007 0.001 ARG A 184 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 104 time to evaluate : 0.985 Fit side-chains REVERT: A 366 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7701 (mtp85) REVERT: A 830 ILE cc_start: 0.8247 (OUTLIER) cc_final: 0.8005 (mm) REVERT: A 995 MET cc_start: 0.8386 (mtm) cc_final: 0.8118 (mtp) REVERT: B 3 GLN cc_start: 0.7693 (tm-30) cc_final: 0.7111 (pp30) REVERT: B 4 LEU cc_start: 0.8856 (mp) cc_final: 0.8645 (mp) REVERT: B 86 LYS cc_start: 0.8097 (mtmt) cc_final: 0.7740 (mtpm) REVERT: B 118 GLN cc_start: 0.8948 (tp40) cc_final: 0.8517 (tp-100) outliers start: 43 outliers final: 10 residues processed: 133 average time/residue: 1.1073 time to fit residues: 158.9084 Evaluate side-chains 85 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 74 time to evaluate : 1.061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 238 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 830 ILE Chi-restraints excluded: chain A residue 960 LEU Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain A residue 1074 VAL Chi-restraints excluded: chain B residue 63 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 42 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 71 optimal weight: 4.9990 chunk 93 optimal weight: 2.9990 chunk 57 optimal weight: 0.7980 chunk 30 optimal weight: 0.7980 chunk 77 optimal weight: 0.9990 chunk 14 optimal weight: 2.9990 chunk 56 optimal weight: 0.8980 chunk 105 optimal weight: 0.7980 chunk 80 optimal weight: 3.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 386 ASN A 432 GLN A 735 GLN A 951 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.103241 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.074407 restraints weight = 17764.857| |-----------------------------------------------------------------------------| r_work (start): 0.3026 rms_B_bonded: 3.09 r_work: 0.2891 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.2891 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.6198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 9105 Z= 0.236 Angle : 0.552 10.308 12341 Z= 0.279 Chirality : 0.042 0.191 1366 Planarity : 0.004 0.062 1577 Dihedral : 3.851 16.376 1185 Min Nonbonded Distance : 2.593 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 2.56 % Allowed : 15.15 % Favored : 82.29 % 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: 0.91 (0.25), residues: 1088 helix: 1.65 (0.24), residues: 459 sheet: 0.09 (0.35), residues: 186 loop : -0.18 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 812 HIS 0.006 0.001 HIS B 50 PHE 0.013 0.001 PHE A 578 TYR 0.013 0.001 TYR B 94 ARG 0.005 0.001 ARG A 947 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 76 time to evaluate : 0.999 Fit side-chains REVERT: A 615 GLU cc_start: 0.7869 (tp30) cc_final: 0.7632 (tp30) REVERT: A 849 ARG cc_start: 0.8918 (OUTLIER) cc_final: 0.8657 (mtm-85) REVERT: A 995 MET cc_start: 0.8627 (mtm) cc_final: 0.8420 (mtp) REVERT: B 3 GLN cc_start: 0.7633 (tm-30) cc_final: 0.7015 (pp30) REVERT: B 4 LEU cc_start: 0.8960 (mp) cc_final: 0.8701 (mp) REVERT: B 86 LYS cc_start: 0.8269 (mtmt) cc_final: 0.7978 (mtmp) REVERT: B 88 GLU cc_start: 0.8631 (mp0) cc_final: 0.8418 (pm20) REVERT: B 118 GLN cc_start: 0.8947 (tp40) cc_final: 0.8628 (tp-100) outliers start: 25 outliers final: 8 residues processed: 96 average time/residue: 1.0601 time to fit residues: 110.1510 Evaluate side-chains 76 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 67 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 849 ARG Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 12 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 65 optimal weight: 4.9990 chunk 81 optimal weight: 1.9990 chunk 62 optimal weight: 1.9990 chunk 88 optimal weight: 3.9990 chunk 98 optimal weight: 4.9990 chunk 56 optimal weight: 0.9990 chunk 45 optimal weight: 0.9990 chunk 27 optimal weight: 10.0000 chunk 33 optimal weight: 0.0170 chunk 21 optimal weight: 3.9990 chunk 106 optimal weight: 2.9990 overall best weight: 1.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1041 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.100133 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.071165 restraints weight = 17720.494| |-----------------------------------------------------------------------------| r_work (start): 0.2975 rms_B_bonded: 3.06 r_work: 0.2841 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.2841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 0.7363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.104 9105 Z= 0.297 Angle : 0.591 9.951 12341 Z= 0.298 Chirality : 0.044 0.227 1366 Planarity : 0.005 0.063 1577 Dihedral : 4.001 15.818 1185 Min Nonbonded Distance : 2.565 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 3.28 % Allowed : 15.56 % Favored : 81.17 % 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: 0.82 (0.25), residues: 1088 helix: 1.57 (0.24), residues: 461 sheet: -0.07 (0.35), residues: 182 loop : -0.18 (0.30), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP A 125 HIS 0.006 0.001 HIS B 50 PHE 0.013 0.002 PHE A 382 TYR 0.016 0.001 TYR A1067 ARG 0.005 0.001 ARG A 140 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 73 time to evaluate : 0.984 Fit side-chains REVERT: A 239 ASP cc_start: 0.8217 (m-30) cc_final: 0.7923 (m-30) REVERT: A 707 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8391 (mtm180) REVERT: A 849 ARG cc_start: 0.9018 (OUTLIER) cc_final: 0.8806 (mtm-85) REVERT: B 3 GLN cc_start: 0.7691 (tm-30) cc_final: 0.7037 (pp30) REVERT: B 4 LEU cc_start: 0.9130 (mp) cc_final: 0.8880 (mp) REVERT: B 86 LYS cc_start: 0.8483 (mtmt) cc_final: 0.8147 (mtmp) REVERT: B 88 GLU cc_start: 0.8572 (mp0) cc_final: 0.8351 (pm20) REVERT: B 118 GLN cc_start: 0.9073 (tp40) cc_final: 0.8626 (tp-100) outliers start: 32 outliers final: 15 residues processed: 100 average time/residue: 1.1531 time to fit residues: 124.5204 Evaluate side-chains 78 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 61 time to evaluate : 0.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 620 SER Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 707 ARG Chi-restraints excluded: chain A residue 747 LEU Chi-restraints excluded: chain A residue 824 SER Chi-restraints excluded: chain A residue 849 ARG Chi-restraints excluded: chain A residue 960 LEU Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 12 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 82 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 49 optimal weight: 0.9980 chunk 95 optimal weight: 0.9980 chunk 3 optimal weight: 10.0000 chunk 61 optimal weight: 0.7980 chunk 98 optimal weight: 4.9990 chunk 59 optimal weight: 0.9990 chunk 50 optimal weight: 0.9980 chunk 97 optimal weight: 0.6980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1089 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.101351 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.072505 restraints weight = 17593.309| |-----------------------------------------------------------------------------| r_work (start): 0.3010 rms_B_bonded: 3.04 r_work: 0.2879 rms_B_bonded: 3.53 restraints_weight: 0.5000 r_work (final): 0.2879 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8625 moved from start: 0.7593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 9105 Z= 0.227 Angle : 0.534 11.175 12341 Z= 0.266 Chirality : 0.042 0.208 1366 Planarity : 0.004 0.063 1577 Dihedral : 3.805 15.065 1185 Min Nonbonded Distance : 2.598 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 2.76 % Allowed : 17.50 % Favored : 79.73 % 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: 0.98 (0.25), residues: 1088 helix: 1.76 (0.24), residues: 459 sheet: -0.08 (0.35), residues: 182 loop : -0.11 (0.30), residues: 447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 125 HIS 0.005 0.001 HIS B 50 PHE 0.012 0.001 PHE A 382 TYR 0.012 0.001 TYR A1067 ARG 0.004 0.000 ARG A 613 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 68 time to evaluate : 1.045 Fit side-chains REVERT: A 239 ASP cc_start: 0.8167 (m-30) cc_final: 0.7742 (m-30) REVERT: A 849 ARG cc_start: 0.9127 (OUTLIER) cc_final: 0.8925 (mtm-85) REVERT: B 86 LYS cc_start: 0.8648 (mtmt) cc_final: 0.8349 (mtmp) outliers start: 27 outliers final: 15 residues processed: 90 average time/residue: 1.0363 time to fit residues: 101.6061 Evaluate side-chains 79 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 63 time to evaluate : 1.092 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 460 LEU Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 728 MET Chi-restraints excluded: chain A residue 747 LEU Chi-restraints excluded: chain A residue 748 ASP Chi-restraints excluded: chain A residue 849 ARG Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 12 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 77 optimal weight: 3.9990 chunk 92 optimal weight: 0.0040 chunk 105 optimal weight: 0.9980 chunk 24 optimal weight: 2.9990 chunk 43 optimal weight: 30.0000 chunk 95 optimal weight: 2.9990 chunk 33 optimal weight: 0.0270 chunk 47 optimal weight: 1.9990 chunk 1 optimal weight: 0.0970 chunk 49 optimal weight: 0.8980 chunk 4 optimal weight: 20.0000 overall best weight: 0.4048 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.102606 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.074413 restraints weight = 17596.097| |-----------------------------------------------------------------------------| r_work (start): 0.3030 rms_B_bonded: 3.06 r_work: 0.2895 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.2895 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8466 moved from start: 0.7652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 9105 Z= 0.158 Angle : 0.511 12.082 12341 Z= 0.253 Chirality : 0.041 0.201 1366 Planarity : 0.004 0.062 1577 Dihedral : 3.647 14.481 1185 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 4.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 2.76 % Allowed : 18.01 % Favored : 79.22 % 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: 1.12 (0.26), residues: 1088 helix: 1.90 (0.24), residues: 459 sheet: 0.09 (0.35), residues: 192 loop : -0.12 (0.30), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 125 HIS 0.005 0.001 HIS A 834 PHE 0.010 0.001 PHE B 29 TYR 0.011 0.001 TYR A 720 ARG 0.004 0.000 ARG A 613 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 67 time to evaluate : 1.131 Fit side-chains REVERT: A 239 ASP cc_start: 0.8121 (m-30) cc_final: 0.7635 (m-30) REVERT: A 849 ARG cc_start: 0.8966 (OUTLIER) cc_final: 0.8763 (mtm-85) REVERT: B 3 GLN cc_start: 0.7964 (pp30) cc_final: 0.7334 (pp30) REVERT: B 86 LYS cc_start: 0.8497 (mtmt) cc_final: 0.8164 (mtmp) outliers start: 27 outliers final: 12 residues processed: 90 average time/residue: 1.0735 time to fit residues: 105.6881 Evaluate side-chains 74 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 61 time to evaluate : 1.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 748 ASP Chi-restraints excluded: chain A residue 849 ARG Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 2 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 66 optimal weight: 5.9990 chunk 69 optimal weight: 2.9990 chunk 54 optimal weight: 2.9990 chunk 10 optimal weight: 3.9990 chunk 94 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 64 optimal weight: 0.6980 chunk 86 optimal weight: 3.9990 chunk 74 optimal weight: 0.0370 chunk 89 optimal weight: 0.9980 chunk 2 optimal weight: 10.0000 overall best weight: 1.1462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.100122 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3006 r_free = 0.3006 target = 0.071780 restraints weight = 17720.460| |-----------------------------------------------------------------------------| r_work (start): 0.2972 rms_B_bonded: 3.08 r_work: 0.2825 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8513 moved from start: 0.7883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 9105 Z= 0.278 Angle : 0.547 9.740 12341 Z= 0.273 Chirality : 0.042 0.209 1366 Planarity : 0.004 0.063 1577 Dihedral : 3.800 14.860 1185 Min Nonbonded Distance : 2.587 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 2.25 % Allowed : 19.65 % Favored : 78.10 % 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: 1.05 (0.25), residues: 1088 helix: 1.86 (0.24), residues: 459 sheet: 0.07 (0.35), residues: 192 loop : -0.18 (0.30), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP A 125 HIS 0.006 0.001 HIS B 50 PHE 0.013 0.001 PHE A 382 TYR 0.014 0.001 TYR A1067 ARG 0.008 0.000 ARG A 140 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 64 time to evaluate : 1.008 Fit side-chains REVERT: B 3 GLN cc_start: 0.7915 (pp30) cc_final: 0.7335 (pp30) REVERT: B 86 LYS cc_start: 0.8502 (mtmt) cc_final: 0.8178 (mtmp) outliers start: 22 outliers final: 12 residues processed: 81 average time/residue: 0.9263 time to fit residues: 82.5893 Evaluate side-chains 70 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 58 time to evaluate : 1.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 748 ASP Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 2 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 90 optimal weight: 2.9990 chunk 25 optimal weight: 0.9990 chunk 1 optimal weight: 8.9990 chunk 69 optimal weight: 0.6980 chunk 42 optimal weight: 0.4980 chunk 93 optimal weight: 0.9980 chunk 55 optimal weight: 0.7980 chunk 33 optimal weight: 0.9980 chunk 89 optimal weight: 0.6980 chunk 44 optimal weight: 0.0670 chunk 63 optimal weight: 0.8980 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.101538 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3042 r_free = 0.3042 target = 0.073515 restraints weight = 17964.803| |-----------------------------------------------------------------------------| r_work (start): 0.3013 rms_B_bonded: 3.08 r_work: 0.2877 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.2877 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8512 moved from start: 0.7944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 9105 Z= 0.178 Angle : 0.529 11.504 12341 Z= 0.262 Chirality : 0.041 0.210 1366 Planarity : 0.004 0.078 1577 Dihedral : 3.700 14.637 1185 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 1.64 % Allowed : 20.57 % Favored : 77.79 % 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: 1.14 (0.26), residues: 1088 helix: 1.94 (0.24), residues: 459 sheet: 0.08 (0.35), residues: 192 loop : -0.13 (0.30), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 125 HIS 0.005 0.001 HIS B 50 PHE 0.011 0.001 PHE A 961 TYR 0.011 0.001 TYR A1067 ARG 0.018 0.001 ARG A 130 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 63 time to evaluate : 1.026 Fit side-chains REVERT: B 3 GLN cc_start: 0.7897 (pp30) cc_final: 0.7279 (pp30) REVERT: B 86 LYS cc_start: 0.8528 (mtmt) cc_final: 0.8157 (mtmp) REVERT: B 123 THR cc_start: 0.9169 (t) cc_final: 0.8915 (m) outliers start: 16 outliers final: 13 residues processed: 76 average time/residue: 0.8824 time to fit residues: 74.4324 Evaluate side-chains 74 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 61 time to evaluate : 1.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 728 MET Chi-restraints excluded: chain A residue 748 ASP Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain B residue 2 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 5 optimal weight: 2.9990 chunk 89 optimal weight: 0.5980 chunk 32 optimal weight: 2.9990 chunk 8 optimal weight: 3.9990 chunk 14 optimal weight: 2.9990 chunk 29 optimal weight: 3.9990 chunk 39 optimal weight: 2.9990 chunk 36 optimal weight: 0.8980 chunk 2 optimal weight: 7.9990 chunk 92 optimal weight: 0.6980 chunk 68 optimal weight: 0.0970 overall best weight: 1.0580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.100174 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.071535 restraints weight = 17769.137| |-----------------------------------------------------------------------------| r_work (start): 0.2989 rms_B_bonded: 3.08 r_work: 0.2854 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.2854 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8537 moved from start: 0.8046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 9105 Z= 0.258 Angle : 0.544 10.524 12341 Z= 0.270 Chirality : 0.042 0.230 1366 Planarity : 0.004 0.074 1577 Dihedral : 3.738 14.548 1185 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 2.05 % Allowed : 20.16 % Favored : 77.79 % 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: 1.08 (0.25), residues: 1088 helix: 1.90 (0.24), residues: 459 sheet: 0.03 (0.35), residues: 192 loop : -0.17 (0.30), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP A 125 HIS 0.005 0.001 HIS B 50 PHE 0.011 0.001 PHE A 382 TYR 0.013 0.001 TYR A1067 ARG 0.017 0.001 ARG A 130 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 62 time to evaluate : 1.034 Fit side-chains REVERT: B 3 GLN cc_start: 0.7909 (pp30) cc_final: 0.7309 (pp30) REVERT: B 86 LYS cc_start: 0.8530 (mtmt) cc_final: 0.8148 (mtmp) REVERT: B 123 THR cc_start: 0.9173 (t) cc_final: 0.8840 (p) outliers start: 20 outliers final: 13 residues processed: 79 average time/residue: 1.0183 time to fit residues: 88.1074 Evaluate side-chains 73 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 60 time to evaluate : 1.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 728 MET Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain A residue 1090 LEU Chi-restraints excluded: chain B residue 2 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 0 optimal weight: 2.9990 chunk 48 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 85 optimal weight: 3.9990 chunk 80 optimal weight: 0.3980 chunk 47 optimal weight: 0.8980 chunk 60 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 82 optimal weight: 2.9990 chunk 6 optimal weight: 3.9990 chunk 62 optimal weight: 1.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.098529 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2982 r_free = 0.2982 target = 0.070510 restraints weight = 17868.185| |-----------------------------------------------------------------------------| r_work (start): 0.2944 rms_B_bonded: 3.06 r_work: 0.2804 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.2804 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8530 moved from start: 0.8246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 9105 Z= 0.325 Angle : 0.575 10.196 12341 Z= 0.289 Chirality : 0.043 0.239 1366 Planarity : 0.004 0.069 1577 Dihedral : 3.936 15.567 1185 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 5.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.64 % Allowed : 20.88 % Favored : 77.48 % 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: 0.95 (0.25), residues: 1088 helix: 1.81 (0.24), residues: 458 sheet: -0.05 (0.35), residues: 191 loop : -0.25 (0.30), residues: 439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 125 HIS 0.006 0.001 HIS B 50 PHE 0.013 0.001 PHE A 382 TYR 0.014 0.001 TYR A1067 ARG 0.017 0.001 ARG A 130 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 64 time to evaluate : 1.191 Fit side-chains REVERT: A 130 ARG cc_start: 0.8392 (ttm110) cc_final: 0.8169 (mtp85) REVERT: A 798 ILE cc_start: 0.7664 (pt) cc_final: 0.7376 (mt) REVERT: B 3 GLN cc_start: 0.7908 (pp30) cc_final: 0.7377 (pp30) REVERT: B 86 LYS cc_start: 0.8504 (mtmt) cc_final: 0.8111 (mtmp) REVERT: B 123 THR cc_start: 0.9142 (t) cc_final: 0.8829 (p) outliers start: 16 outliers final: 12 residues processed: 77 average time/residue: 1.2652 time to fit residues: 106.4087 Evaluate side-chains 72 residues out of total 977 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 60 time to evaluate : 1.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 622 LEU Chi-restraints excluded: chain A residue 748 ASP Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 959 ASN Chi-restraints excluded: chain A residue 961 PHE Chi-restraints excluded: chain A residue 1090 LEU Chi-restraints excluded: chain B residue 2 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 46 optimal weight: 0.8980 chunk 41 optimal weight: 0.9980 chunk 43 optimal weight: 7.9990 chunk 59 optimal weight: 0.9990 chunk 57 optimal weight: 0.5980 chunk 77 optimal weight: 1.9990 chunk 65 optimal weight: 1.9990 chunk 72 optimal weight: 0.0870 chunk 103 optimal weight: 0.6980 chunk 60 optimal weight: 0.7980 chunk 81 optimal weight: 2.9990 overall best weight: 0.6158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.099951 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.071203 restraints weight = 17565.553| |-----------------------------------------------------------------------------| r_work (start): 0.2972 rms_B_bonded: 3.06 r_work: 0.2832 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.2832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8537 moved from start: 0.8293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 9105 Z= 0.195 Angle : 0.547 10.875 12341 Z= 0.273 Chirality : 0.042 0.192 1366 Planarity : 0.004 0.066 1577 Dihedral : 3.828 15.529 1185 Min Nonbonded Distance : 2.564 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 1.13 % Allowed : 21.08 % Favored : 77.79 % 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: 0.98 (0.25), residues: 1088 helix: 1.83 (0.24), residues: 462 sheet: -0.07 (0.35), residues: 192 loop : -0.22 (0.30), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRP A 125 HIS 0.005 0.001 HIS B 50 PHE 0.011 0.001 PHE B 29 TYR 0.012 0.001 TYR A1067 ARG 0.016 0.001 ARG A 130 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5550.24 seconds wall clock time: 97 minutes 25.05 seconds (5845.05 seconds total)