Starting phenix.real_space_refine on Fri Feb 14 15:24:36 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.cif Found real_map, /net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.38 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.map" model { file = "/net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8sv8_40782/02_2025/8sv8_40782.cif" } resolution = 3.38 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= 0.004 sd= 0.020 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: 5 Type Number sf(0) Gaussians P 1 5.49 5 S 37 5.16 5 C 6490 2.51 5 N 1792 2.21 5 O 1888 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 44 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 10208 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 7712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 992, 7712 Classifications: {'peptide': 992} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 65, 'TRANS': 926} Chain: "B" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 4, 'TRANS': 74} Chain: "C" Number of atoms: 1243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1243 Classifications: {'peptide': 152} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 133} Chain: "D" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 603 Classifications: {'peptide': 76} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 72} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'GLY%COO:oxt': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Classifications: {'RNA': 1} Modifications used: {'rna2p': 1} Time building chain proxies: 6.03, per 1000 atoms: 0.59 Number of scatterers: 10208 At special positions: 0 Unit cell: (90.8188, 104.15, 115.815, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 37 16.00 P 1 15.00 O 1888 8.00 N 1792 7.00 C 6490 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.48 Conformation dependent library (CDL) restraints added in 1.4 seconds 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2426 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 12 sheets defined 44.3% alpha, 10.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.37 Creating SS restraints... Processing helix chain 'A' and resid 23 through 32 removed outlier: 3.581A pdb=" N ARG A 29 " --> pdb=" O PRO A 25 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLY A 32 " --> pdb=" O GLN A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 55 Processing helix chain 'A' and resid 69 through 73 removed outlier: 3.941A pdb=" N ALA A 73 " --> pdb=" O SER A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 83 removed outlier: 3.572A pdb=" N LEU A 83 " --> pdb=" O GLU A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 99 removed outlier: 4.178A pdb=" N GLU A 93 " --> pdb=" O GLU A 89 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N LEU A 94 " --> pdb=" O ALA A 90 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ASN A 99 " --> pdb=" O LEU A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 119 removed outlier: 3.693A pdb=" N ASP A 118 " --> pdb=" O ASP A 114 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE A 119 " --> pdb=" O LEU A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 142 removed outlier: 3.715A pdb=" N HIS A 142 " --> pdb=" O LEU A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 197 through 203 removed outlier: 4.052A pdb=" N HIS A 201 " --> pdb=" O GLY A 197 " (cutoff:3.500A) Processing helix chain 'A' and resid 218 through 221 removed outlier: 3.523A pdb=" N ASN A 221 " --> pdb=" O VAL A 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 218 through 221' Processing helix chain 'A' and resid 266 through 271 Processing helix chain 'A' and resid 281 through 305 Processing helix chain 'A' and resid 312 through 326 Processing helix chain 'A' and resid 327 through 331 removed outlier: 3.540A pdb=" N ARG A 331 " --> pdb=" O PRO A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 342 through 353 Processing helix chain 'A' and resid 357 through 378 Processing helix chain 'A' and resid 391 through 395 Processing helix chain 'A' and resid 404 through 409 Processing helix chain 'A' and resid 415 through 423 removed outlier: 3.924A pdb=" N VAL A 421 " --> pdb=" O GLY A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 432 Processing helix chain 'A' and resid 442 through 455 Processing helix chain 'A' and resid 475 through 480 removed outlier: 3.624A pdb=" N SER A 478 " --> pdb=" O SER A 475 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG A 479 " --> pdb=" O ASN A 476 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN A 480 " --> pdb=" O LEU A 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 475 through 480' Processing helix chain 'A' and resid 491 through 504 Processing helix chain 'A' and resid 526 through 532 removed outlier: 4.192A pdb=" N ARG A 531 " --> pdb=" O ASN A 527 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N VAL A 532 " --> pdb=" O PHE A 528 " (cutoff:3.500A) Processing helix chain 'A' and resid 541 through 555 removed outlier: 3.723A pdb=" N ARG A 545 " --> pdb=" O SER A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 585 through 593 removed outlier: 4.238A pdb=" N ASP A 593 " --> pdb=" O ALA A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 598 through 603 Processing helix chain 'A' and resid 607 through 631 removed outlier: 4.353A pdb=" N LEU A 625 " --> pdb=" O GLU A 621 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER A 626 " --> pdb=" O LEU A 622 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N GLU A 628 " --> pdb=" O ARG A 624 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASN A 631 " --> pdb=" O ALA A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 631 through 637 removed outlier: 3.521A pdb=" N HIS A 637 " --> pdb=" O HIS A 633 " (cutoff:3.500A) Processing helix chain 'A' and resid 644 through 651 removed outlier: 3.870A pdb=" N THR A 648 " --> pdb=" O ASP A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 653 through 657 Processing helix chain 'A' and resid 670 through 681 removed outlier: 3.947A pdb=" N GLY A 675 " --> pdb=" O ALA A 671 " (cutoff:3.500A) Processing helix chain 'A' and resid 681 through 692 Processing helix chain 'A' and resid 721 through 740 removed outlier: 3.680A pdb=" N LEU A 725 " --> pdb=" O GLN A 721 " (cutoff:3.500A) Processing helix chain 'A' and resid 749 through 757 Processing helix chain 'A' and resid 761 through 765 removed outlier: 4.086A pdb=" N MET A 765 " --> pdb=" O PRO A 762 " (cutoff:3.500A) Processing helix chain 'A' and resid 782 through 800 removed outlier: 3.777A pdb=" N GLN A 786 " --> pdb=" O PHE A 782 " (cutoff:3.500A) Processing helix chain 'A' and resid 817 through 832 Processing helix chain 'A' and resid 838 through 845 removed outlier: 3.531A pdb=" N SER A 842 " --> pdb=" O ASN A 838 " (cutoff:3.500A) Processing helix chain 'A' and resid 853 through 874 removed outlier: 3.985A pdb=" N GLY A 874 " --> pdb=" O LYS A 870 " (cutoff:3.500A) Processing helix chain 'A' and resid 877 through 881 Processing helix chain 'A' and resid 927 through 939 Processing helix chain 'A' and resid 959 through 967 Processing helix chain 'A' and resid 970 through 980 Processing helix chain 'B' and resid 103 through 116 Processing helix chain 'B' and resid 118 through 120 No H-bonds generated for 'chain 'B' and resid 118 through 120' Processing helix chain 'C' and resid 3 through 17 removed outlier: 3.734A pdb=" N LYS C 16 " --> pdb=" O GLU C 12 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LYS C 17 " --> pdb=" O ASP C 13 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 114 Processing helix chain 'C' and resid 122 through 132 Processing helix chain 'C' and resid 132 through 148 Processing helix chain 'D' and resid 103 through 116 removed outlier: 3.713A pdb=" N LEU D 107 " --> pdb=" O THR D 103 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN D 110 " --> pdb=" O HIS D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 118 through 122 Processing helix chain 'D' and resid 136 through 141 removed outlier: 4.256A pdb=" N TYR D 140 " --> pdb=" O PRO D 136 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 103 through 106 removed outlier: 3.582A pdb=" N VAL A 35 " --> pdb=" O SER A 58 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ARG A 34 " --> pdb=" O VAL A 121 " (cutoff:3.500A) removed outlier: 8.141A pdb=" N VAL A 123 " --> pdb=" O ARG A 34 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LEU A 36 " --> pdb=" O VAL A 123 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 150 through 152 removed outlier: 3.617A pdb=" N VAL A 155 " --> pdb=" O ARG A 152 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 166 through 168 Processing sheet with id=AA4, first strand: chain 'A' and resid 178 through 179 Processing sheet with id=AA5, first strand: chain 'A' and resid 181 through 184 Processing sheet with id=AA6, first strand: chain 'A' and resid 214 through 216 Processing sheet with id=AA7, first strand: chain 'A' and resid 511 through 512 removed outlier: 6.059A pdb=" N VAL A 466 " --> pdb=" O LEU A 512 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N LEU A 437 " --> pdb=" O VAL A 467 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA A 562 " --> pdb=" O ALA A 537 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU A 559 " --> pdb=" O PHE A 574 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 904 through 906 Processing sheet with id=AA9, first strand: chain 'A' and resid 917 through 920 removed outlier: 6.661A pdb=" N LEU A 917 " --> pdb=" O HIS A1009 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N GLU A1011 " --> pdb=" O LEU A 917 " (cutoff:3.500A) removed outlier: 7.253A pdb=" N VAL A 919 " --> pdb=" O GLU A1011 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N LEU A 946 " --> pdb=" O LEU A 953 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 92 through 99 removed outlier: 3.907A pdb=" N ARG B 92 " --> pdb=" O ASN B 88 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS B 129 " --> pdb=" O PHE B 126 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 22 through 27 removed outlier: 6.058A pdb=" N ASN C 24 " --> pdb=" O LEU C 38 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU C 38 " --> pdb=" O ASN C 24 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 124 through 126 432 hydrogen bonds defined for protein. 1212 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: 4.15 Time building geometry restraints manager: 2.88 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: 2488 1.33 - 1.45: 1984 1.45 - 1.57: 5930 1.57 - 1.69: 2 1.69 - 1.81: 56 Bond restraints: 10460 Sorted by residual: bond pdb=" N VAL A 728 " pdb=" CA VAL A 728 " ideal model delta sigma weight residual 1.461 1.492 -0.030 1.17e-02 7.31e+03 6.79e+00 bond pdb=" C CYS A 711 " pdb=" N PRO A 712 " ideal model delta sigma weight residual 1.331 1.363 -0.032 1.28e-02 6.10e+03 6.17e+00 bond pdb=" N ASP A 161 " pdb=" CA ASP A 161 " ideal model delta sigma weight residual 1.458 1.487 -0.029 1.19e-02 7.06e+03 6.08e+00 bond pdb=" C ASP C 42 " pdb=" N GLN C 43 " ideal model delta sigma weight residual 1.331 1.364 -0.033 1.36e-02 5.41e+03 5.91e+00 bond pdb=" N LEU A 715 " pdb=" CA LEU A 715 " ideal model delta sigma weight residual 1.455 1.485 -0.029 1.22e-02 6.72e+03 5.81e+00 ... (remaining 10455 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.33: 13414 1.33 - 2.65: 622 2.65 - 3.98: 152 3.98 - 5.31: 37 5.31 - 6.63: 17 Bond angle restraints: 14242 Sorted by residual: angle pdb=" C TYR A 603 " pdb=" N PHE A 604 " pdb=" CA PHE A 604 " ideal model delta sigma weight residual 122.28 116.78 5.50 8.80e-01 1.29e+00 3.91e+01 angle pdb=" CA PRO A 25 " pdb=" N PRO A 25 " pdb=" CD PRO A 25 " ideal model delta sigma weight residual 112.00 106.56 5.44 1.40e+00 5.10e-01 1.51e+01 angle pdb=" N GLU C 93 " pdb=" CA GLU C 93 " pdb=" C GLU C 93 " ideal model delta sigma weight residual 114.56 110.09 4.47 1.27e+00 6.20e-01 1.24e+01 angle pdb=" CA GLY A 922 " pdb=" C GLY A 922 " pdb=" O GLY A 922 " ideal model delta sigma weight residual 122.23 119.98 2.25 6.90e-01 2.10e+00 1.06e+01 angle pdb=" O CYS A 711 " pdb=" C CYS A 711 " pdb=" N PRO A 712 " ideal model delta sigma weight residual 121.19 118.84 2.35 7.30e-01 1.88e+00 1.04e+01 ... (remaining 14237 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 5459 17.92 - 35.83: 640 35.83 - 53.75: 162 53.75 - 71.66: 28 71.66 - 89.58: 10 Dihedral angle restraints: 6299 sinusoidal: 2548 harmonic: 3751 Sorted by residual: dihedral pdb=" CA GLY A 143 " pdb=" C GLY A 143 " pdb=" N VAL A 144 " pdb=" CA VAL A 144 " ideal model delta harmonic sigma weight residual -180.00 -157.39 -22.61 0 5.00e+00 4.00e-02 2.04e+01 dihedral pdb=" CA GLN A 923 " pdb=" C GLN A 923 " pdb=" N PRO A 924 " pdb=" CA PRO A 924 " ideal model delta harmonic sigma weight residual 180.00 161.27 18.73 0 5.00e+00 4.00e-02 1.40e+01 dihedral pdb=" CA GLU A 215 " pdb=" C GLU A 215 " pdb=" N GLY A 216 " pdb=" CA GLY A 216 " ideal model delta harmonic sigma weight residual -180.00 -161.65 -18.35 0 5.00e+00 4.00e-02 1.35e+01 ... (remaining 6296 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 1303 0.051 - 0.102: 254 0.102 - 0.152: 26 0.152 - 0.203: 5 0.203 - 0.254: 3 Chirality restraints: 1591 Sorted by residual: chirality pdb=" CA PHE A 159 " pdb=" N PHE A 159 " pdb=" C PHE A 159 " pdb=" CB PHE A 159 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.61e+00 chirality pdb=" CB ILE A 630 " pdb=" CA ILE A 630 " pdb=" CG1 ILE A 630 " pdb=" CG2 ILE A 630 " both_signs ideal model delta sigma weight residual False 2.64 2.39 0.25 2.00e-01 2.50e+01 1.59e+00 chirality pdb=" CA LEU A 729 " pdb=" N LEU A 729 " pdb=" C LEU A 729 " pdb=" CB LEU A 729 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.25e+00 ... (remaining 1588 not shown) Planarity restraints: 1867 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 24 " 0.045 5.00e-02 4.00e+02 6.62e-02 7.01e+00 pdb=" N PRO A 25 " -0.114 5.00e-02 4.00e+02 pdb=" CA PRO A 25 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 25 " 0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS C 64 " 0.036 5.00e-02 4.00e+02 5.51e-02 4.86e+00 pdb=" N PRO C 65 " -0.095 5.00e-02 4.00e+02 pdb=" CA PRO C 65 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO C 65 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG C 114 " -0.032 5.00e-02 4.00e+02 4.92e-02 3.87e+00 pdb=" N PRO C 115 " 0.085 5.00e-02 4.00e+02 pdb=" CA PRO C 115 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO C 115 " -0.027 5.00e-02 4.00e+02 ... (remaining 1864 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 847 2.74 - 3.28: 10258 3.28 - 3.82: 16947 3.82 - 4.36: 19703 4.36 - 4.90: 34016 Nonbonded interactions: 81771 Sorted by model distance: nonbonded pdb=" OD1 ASN B 88 " pdb=" N ASN B 89 " model vdw 2.199 3.120 nonbonded pdb=" OG SER A 266 " pdb=" OD1 ASP A 268 " model vdw 2.230 3.040 nonbonded pdb=" O ASN A 695 " pdb=" OG SER A 706 " model vdw 2.255 3.040 nonbonded pdb=" O PHE A 623 " pdb=" OG SER A 626 " model vdw 2.283 3.040 nonbonded pdb=" O ASP A 812 " pdb=" ND2 ASN A 815 " model vdw 2.287 3.120 ... (remaining 81766 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'B' and resid 82 through 157) selection = chain 'D' } 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: 2.600 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: 0.310 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 25.540 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.050 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:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 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 : 0.004 0.080 10460 Z= 0.244 Angle : 0.717 6.634 14242 Z= 0.416 Chirality : 0.041 0.254 1591 Planarity : 0.006 0.066 1867 Dihedral : 16.375 89.580 3873 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.50 % Favored : 94.42 % Rotamer: Outliers : 0.54 % Allowed : 23.16 % Favored : 76.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: -0.43 (0.24), residues: 1291 helix: 0.98 (0.24), residues: 489 sheet: -1.24 (0.43), residues: 151 loop : -1.00 (0.24), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 614 HIS 0.004 0.001 HIS A 817 PHE 0.012 0.001 PHE A 426 TYR 0.028 0.002 TYR A 603 ARG 0.008 0.001 ARG C 23 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 94 time to evaluate : 1.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 1 residues processed: 100 average time/residue: 0.2425 time to fit residues: 34.2386 Evaluate side-chains 90 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 89 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 724 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 108 optimal weight: 2.9990 chunk 97 optimal weight: 3.9990 chunk 53 optimal weight: 1.9990 chunk 33 optimal weight: 0.8980 chunk 65 optimal weight: 20.0000 chunk 51 optimal weight: 1.9990 chunk 100 optimal weight: 6.9990 chunk 38 optimal weight: 4.9990 chunk 61 optimal weight: 8.9990 chunk 74 optimal weight: 7.9990 chunk 116 optimal weight: 0.6980 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN A 157 GLN A 201 HIS A 229 HIS ** A 476 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 713 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 84 GLN ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4112 r_free = 0.4112 target = 0.148528 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3341 r_free = 0.3341 target = 0.094234 restraints weight = 16885.976| |-----------------------------------------------------------------------------| r_work (start): 0.3303 rms_B_bonded: 3.64 r_work: 0.2993 rms_B_bonded: 3.49 restraints_weight: 0.5000 r_work (final): 0.2993 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8428 moved from start: 0.0973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 10460 Z= 0.350 Angle : 0.633 6.213 14242 Z= 0.315 Chirality : 0.042 0.166 1591 Planarity : 0.005 0.050 1867 Dihedral : 5.009 50.269 1411 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.65 % Favored : 94.27 % Rotamer: Outliers : 2.72 % Allowed : 20.53 % Favored : 76.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: -0.50 (0.23), residues: 1291 helix: 1.03 (0.24), residues: 479 sheet: -1.36 (0.40), residues: 158 loop : -1.08 (0.23), residues: 654 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 677 HIS 0.005 0.001 HIS A 264 PHE 0.016 0.002 PHE A 881 TYR 0.019 0.002 TYR B 140 ARG 0.007 0.001 ARG B 92 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 101 time to evaluate : 1.095 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 170 ASP cc_start: 0.7838 (t0) cc_final: 0.7560 (t0) REVERT: A 610 HIS cc_start: 0.7896 (m90) cc_final: 0.7449 (m90) REVERT: B 99 ARG cc_start: 0.8450 (mtp-110) cc_final: 0.8149 (mmm-85) REVERT: B 118 GLN cc_start: 0.7909 (mp10) cc_final: 0.7650 (mp10) REVERT: C 70 PHE cc_start: 0.8792 (OUTLIER) cc_final: 0.8440 (m-10) outliers start: 30 outliers final: 19 residues processed: 122 average time/residue: 0.2446 time to fit residues: 42.2446 Evaluate side-chains 112 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 92 time to evaluate : 1.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 229 HIS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 401 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 884 SER Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 3 optimal weight: 0.7980 chunk 99 optimal weight: 0.9990 chunk 71 optimal weight: 20.0000 chunk 29 optimal weight: 0.9990 chunk 56 optimal weight: 0.5980 chunk 6 optimal weight: 2.9990 chunk 33 optimal weight: 0.5980 chunk 48 optimal weight: 1.9990 chunk 51 optimal weight: 0.9990 chunk 81 optimal weight: 10.0000 chunk 100 optimal weight: 3.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 201 HIS A 229 HIS A 476 ASN A 480 GLN A 739 HIS C 139 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4131 r_free = 0.4131 target = 0.149950 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.095988 restraints weight = 17129.731| |-----------------------------------------------------------------------------| r_work (start): 0.3309 rms_B_bonded: 3.58 r_work: 0.3011 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 moved from start: 0.1136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 10460 Z= 0.201 Angle : 0.566 6.216 14242 Z= 0.279 Chirality : 0.039 0.156 1591 Planarity : 0.005 0.044 1867 Dihedral : 4.781 45.188 1409 Min Nonbonded Distance : 2.322 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.96 % Favored : 94.97 % Rotamer: Outliers : 3.45 % Allowed : 20.44 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.23), residues: 1291 helix: 1.25 (0.24), residues: 485 sheet: -1.26 (0.40), residues: 163 loop : -0.95 (0.24), residues: 643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 677 HIS 0.009 0.001 HIS A 682 PHE 0.010 0.001 PHE A 146 TYR 0.009 0.001 TYR A 435 ARG 0.004 0.000 ARG C 23 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 103 time to evaluate : 1.179 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 170 ASP cc_start: 0.7793 (t0) cc_final: 0.7510 (t0) REVERT: A 283 GLU cc_start: 0.7779 (tm-30) cc_final: 0.7301 (tm-30) REVERT: A 603 TYR cc_start: 0.7830 (p90) cc_final: 0.7471 (p90) REVERT: A 610 HIS cc_start: 0.7940 (m90) cc_final: 0.7608 (m-70) REVERT: B 99 ARG cc_start: 0.8418 (mtp-110) cc_final: 0.7574 (mmm-85) REVERT: B 118 GLN cc_start: 0.7912 (mp10) cc_final: 0.7634 (mp10) REVERT: C 70 PHE cc_start: 0.8789 (OUTLIER) cc_final: 0.8458 (m-10) REVERT: C 128 LEU cc_start: 0.9080 (mm) cc_final: 0.8866 (mm) REVERT: C 131 GLN cc_start: 0.6986 (OUTLIER) cc_final: 0.6698 (mp10) outliers start: 38 outliers final: 20 residues processed: 129 average time/residue: 0.2467 time to fit residues: 44.7946 Evaluate side-chains 117 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 95 time to evaluate : 1.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 ILE Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 401 LEU Chi-restraints excluded: chain A residue 469 MET Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain B residue 142 LEU Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 139 ASN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 74 optimal weight: 0.8980 chunk 67 optimal weight: 0.0000 chunk 3 optimal weight: 1.9990 chunk 39 optimal weight: 0.9990 chunk 113 optimal weight: 6.9990 chunk 10 optimal weight: 2.9990 chunk 100 optimal weight: 5.9990 chunk 87 optimal weight: 0.9990 chunk 8 optimal weight: 0.2980 chunk 53 optimal weight: 1.9990 chunk 59 optimal weight: 7.9990 overall best weight: 0.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 201 HIS A 476 ASN A 739 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4127 r_free = 0.4127 target = 0.149863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.095895 restraints weight = 16840.398| |-----------------------------------------------------------------------------| r_work (start): 0.3329 rms_B_bonded: 3.55 r_work: 0.3025 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.3025 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.1330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 10460 Z= 0.184 Angle : 0.557 6.279 14242 Z= 0.274 Chirality : 0.039 0.163 1591 Planarity : 0.005 0.042 1867 Dihedral : 4.716 45.492 1409 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.11 % Favored : 94.81 % Rotamer: Outliers : 3.00 % Allowed : 21.07 % Favored : 75.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.24), residues: 1291 helix: 1.36 (0.24), residues: 486 sheet: -0.99 (0.42), residues: 154 loop : -0.82 (0.24), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 677 HIS 0.009 0.001 HIS A 229 PHE 0.014 0.001 PHE A 619 TYR 0.027 0.001 TYR B 140 ARG 0.015 0.000 ARG A 231 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 102 time to evaluate : 1.089 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 170 ASP cc_start: 0.7832 (t0) cc_final: 0.7545 (t0) REVERT: A 603 TYR cc_start: 0.7876 (p90) cc_final: 0.7570 (p90) REVERT: A 610 HIS cc_start: 0.7921 (m90) cc_final: 0.7439 (m90) REVERT: B 99 ARG cc_start: 0.8409 (mtp-110) cc_final: 0.8060 (mtp-110) REVERT: B 118 GLN cc_start: 0.7907 (mp10) cc_final: 0.7626 (mp10) REVERT: C 70 PHE cc_start: 0.8771 (OUTLIER) cc_final: 0.8434 (m-10) REVERT: C 128 LEU cc_start: 0.9092 (mm) cc_final: 0.8844 (mm) REVERT: C 131 GLN cc_start: 0.7040 (OUTLIER) cc_final: 0.6764 (mp10) outliers start: 33 outliers final: 19 residues processed: 123 average time/residue: 0.2339 time to fit residues: 41.2481 Evaluate side-chains 118 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 97 time to evaluate : 1.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 ILE Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 62 optimal weight: 5.9990 chunk 117 optimal weight: 3.9990 chunk 118 optimal weight: 1.9990 chunk 39 optimal weight: 2.9990 chunk 15 optimal weight: 2.9990 chunk 101 optimal weight: 0.9980 chunk 46 optimal weight: 0.9990 chunk 47 optimal weight: 0.7980 chunk 11 optimal weight: 2.9990 chunk 0 optimal weight: 9.9990 chunk 9 optimal weight: 0.4980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 631 ASN A 739 HIS C 84 GLN C 139 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4119 r_free = 0.4119 target = 0.149050 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.094991 restraints weight = 17013.947| |-----------------------------------------------------------------------------| r_work (start): 0.3305 rms_B_bonded: 3.54 r_work: 0.3001 rms_B_bonded: 3.49 restraints_weight: 0.5000 r_work (final): 0.3001 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8421 moved from start: 0.1634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 10460 Z= 0.241 Angle : 0.576 7.702 14242 Z= 0.283 Chirality : 0.039 0.161 1591 Planarity : 0.005 0.041 1867 Dihedral : 4.713 44.916 1409 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.11 % Favored : 94.81 % Rotamer: Outliers : 3.09 % Allowed : 21.25 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: -0.03 (0.24), residues: 1291 helix: 1.21 (0.24), residues: 498 sheet: -0.87 (0.41), residues: 154 loop : -0.75 (0.25), residues: 639 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 614 HIS 0.010 0.001 HIS A 229 PHE 0.010 0.001 PHE A 146 TYR 0.010 0.001 TYR A 435 ARG 0.007 0.000 ARG C 118 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 99 time to evaluate : 1.110 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9116 (mp) REVERT: A 592 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7502 (mt-10) REVERT: A 603 TYR cc_start: 0.7995 (p90) cc_final: 0.7737 (p90) REVERT: A 610 HIS cc_start: 0.7928 (m90) cc_final: 0.7448 (m90) REVERT: A 619 PHE cc_start: 0.8355 (t80) cc_final: 0.8128 (t80) REVERT: A 628 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7905 (mm-30) REVERT: A 631 ASN cc_start: 0.8179 (OUTLIER) cc_final: 0.7966 (m110) REVERT: B 99 ARG cc_start: 0.8430 (mtp-110) cc_final: 0.8076 (mtp-110) REVERT: B 118 GLN cc_start: 0.8129 (mp10) cc_final: 0.7846 (mp10) REVERT: C 70 PHE cc_start: 0.8897 (OUTLIER) cc_final: 0.8378 (m-80) REVERT: C 80 ASP cc_start: 0.8564 (t70) cc_final: 0.8185 (t0) REVERT: C 118 ARG cc_start: 0.8847 (mmp80) cc_final: 0.8647 (mmp80) REVERT: C 128 LEU cc_start: 0.9100 (mm) cc_final: 0.8855 (mm) REVERT: C 131 GLN cc_start: 0.7006 (OUTLIER) cc_final: 0.6784 (mp10) outliers start: 34 outliers final: 18 residues processed: 122 average time/residue: 0.2466 time to fit residues: 42.7758 Evaluate side-chains 113 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 91 time to evaluate : 1.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 631 ASN Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 110 optimal weight: 5.9990 chunk 3 optimal weight: 1.9990 chunk 16 optimal weight: 7.9990 chunk 127 optimal weight: 8.9990 chunk 80 optimal weight: 9.9990 chunk 95 optimal weight: 1.9990 chunk 39 optimal weight: 0.9980 chunk 91 optimal weight: 0.7980 chunk 118 optimal weight: 6.9990 chunk 74 optimal weight: 8.9990 chunk 23 optimal weight: 3.9990 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4100 r_free = 0.4100 target = 0.148225 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.089272 restraints weight = 17087.214| |-----------------------------------------------------------------------------| r_work (start): 0.3226 rms_B_bonded: 3.41 r_work: 0.2980 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.2980 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.1943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 10460 Z= 0.388 Angle : 0.627 7.098 14242 Z= 0.310 Chirality : 0.041 0.157 1591 Planarity : 0.005 0.041 1867 Dihedral : 4.885 44.810 1409 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 9.83 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.81 % Favored : 94.11 % Rotamer: Outliers : 3.27 % Allowed : 21.34 % Favored : 75.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: -0.23 (0.23), residues: 1291 helix: 1.03 (0.24), residues: 492 sheet: -1.02 (0.41), residues: 153 loop : -0.83 (0.24), residues: 646 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 614 HIS 0.010 0.001 HIS A 229 PHE 0.016 0.002 PHE A 881 TYR 0.014 0.002 TYR A 435 ARG 0.004 0.000 ARG A 231 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 90 time to evaluate : 1.137 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9102 (mp) REVERT: A 303 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8894 (mp) REVERT: A 603 TYR cc_start: 0.7984 (p90) cc_final: 0.7709 (p90) REVERT: A 610 HIS cc_start: 0.7997 (m90) cc_final: 0.7580 (m90) REVERT: A 619 PHE cc_start: 0.8445 (t80) cc_final: 0.8216 (t80) REVERT: A 628 GLU cc_start: 0.8285 (mm-30) cc_final: 0.7899 (mm-30) REVERT: B 99 ARG cc_start: 0.8485 (mtp-110) cc_final: 0.8122 (mtm-85) REVERT: B 118 GLN cc_start: 0.8218 (mp10) cc_final: 0.7932 (mp10) REVERT: C 70 PHE cc_start: 0.8963 (OUTLIER) cc_final: 0.8705 (m-80) REVERT: C 80 ASP cc_start: 0.8594 (t70) cc_final: 0.8195 (t0) REVERT: C 87 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.8095 (mt) REVERT: C 128 LEU cc_start: 0.9122 (mm) cc_final: 0.8880 (mm) REVERT: C 131 GLN cc_start: 0.7113 (OUTLIER) cc_final: 0.6887 (mp10) REVERT: C 136 PHE cc_start: 0.7931 (t80) cc_final: 0.7729 (t80) outliers start: 36 outliers final: 24 residues processed: 116 average time/residue: 0.2631 time to fit residues: 42.7287 Evaluate side-chains 117 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 88 time to evaluate : 1.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 249 ARG Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 87 LEU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 109 optimal weight: 0.0170 chunk 57 optimal weight: 0.0980 chunk 63 optimal weight: 0.9980 chunk 123 optimal weight: 10.0000 chunk 78 optimal weight: 20.0000 chunk 0 optimal weight: 8.9990 chunk 87 optimal weight: 0.9990 chunk 27 optimal weight: 0.9990 chunk 46 optimal weight: 0.8980 chunk 31 optimal weight: 6.9990 chunk 117 optimal weight: 2.9990 overall best weight: 0.6020 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS C 84 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4133 r_free = 0.4133 target = 0.150701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.093900 restraints weight = 17194.548| |-----------------------------------------------------------------------------| r_work (start): 0.3300 rms_B_bonded: 3.25 r_work: 0.3061 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work (final): 0.3061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.1982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 10460 Z= 0.177 Angle : 0.565 7.893 14242 Z= 0.275 Chirality : 0.039 0.258 1591 Planarity : 0.004 0.044 1867 Dihedral : 4.695 45.229 1409 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.96 % Favored : 94.97 % Rotamer: Outliers : 2.63 % Allowed : 22.16 % Favored : 75.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: 0.11 (0.24), residues: 1291 helix: 1.37 (0.24), residues: 486 sheet: -0.81 (0.41), residues: 154 loop : -0.67 (0.24), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 614 HIS 0.009 0.001 HIS A 229 PHE 0.008 0.001 PHE A 146 TYR 0.013 0.001 TYR C 75 ARG 0.005 0.000 ARG C 118 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 95 time to evaluate : 1.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 603 TYR cc_start: 0.7948 (p90) cc_final: 0.7646 (p90) REVERT: A 610 HIS cc_start: 0.7988 (m90) cc_final: 0.7542 (m90) REVERT: A 619 PHE cc_start: 0.8381 (t80) cc_final: 0.8111 (t80) REVERT: A 628 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7768 (mm-30) REVERT: A 710 GLN cc_start: 0.2145 (OUTLIER) cc_final: 0.1313 (pp30) REVERT: A 927 THR cc_start: 0.7125 (OUTLIER) cc_final: 0.6657 (t) REVERT: B 99 ARG cc_start: 0.8403 (mtp-110) cc_final: 0.8101 (mtm-85) REVERT: B 118 GLN cc_start: 0.8191 (mp10) cc_final: 0.7887 (mp10) REVERT: C 70 PHE cc_start: 0.8869 (OUTLIER) cc_final: 0.8400 (m-80) REVERT: C 75 TYR cc_start: 0.6291 (t80) cc_final: 0.6063 (t80) REVERT: C 80 ASP cc_start: 0.8570 (t70) cc_final: 0.8176 (t0) REVERT: C 131 GLN cc_start: 0.7182 (OUTLIER) cc_final: 0.6972 (mp10) outliers start: 29 outliers final: 18 residues processed: 115 average time/residue: 0.2552 time to fit residues: 41.1980 Evaluate side-chains 113 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 91 time to evaluate : 1.064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 710 GLN Chi-restraints excluded: chain A residue 927 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 76 HIS Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 92 optimal weight: 0.6980 chunk 95 optimal weight: 5.9990 chunk 89 optimal weight: 3.9990 chunk 98 optimal weight: 0.5980 chunk 79 optimal weight: 8.9990 chunk 119 optimal weight: 4.9990 chunk 28 optimal weight: 0.9980 chunk 8 optimal weight: 3.9990 chunk 126 optimal weight: 6.9990 chunk 38 optimal weight: 1.9990 chunk 52 optimal weight: 1.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4109 r_free = 0.4109 target = 0.148343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.090941 restraints weight = 17051.340| |-----------------------------------------------------------------------------| r_work (start): 0.3253 rms_B_bonded: 3.38 r_work: 0.3009 rms_B_bonded: 3.53 restraints_weight: 0.5000 r_work (final): 0.3009 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.2136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 10460 Z= 0.275 Angle : 0.602 7.876 14242 Z= 0.294 Chirality : 0.040 0.261 1591 Planarity : 0.005 0.043 1867 Dihedral : 4.752 44.800 1409 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 8.80 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.27 % Favored : 94.66 % Rotamer: Outliers : 2.72 % Allowed : 22.34 % Favored : 74.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: -0.01 (0.24), residues: 1291 helix: 1.22 (0.24), residues: 492 sheet: -0.85 (0.41), residues: 154 loop : -0.72 (0.24), residues: 645 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 614 HIS 0.009 0.001 HIS A 229 PHE 0.016 0.001 PHE C 136 TYR 0.011 0.001 TYR A 435 ARG 0.004 0.000 ARG C 118 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 88 time to evaluate : 1.264 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 603 TYR cc_start: 0.8046 (p90) cc_final: 0.7754 (p90) REVERT: A 610 HIS cc_start: 0.8013 (m90) cc_final: 0.7724 (m-70) REVERT: A 619 PHE cc_start: 0.8411 (t80) cc_final: 0.8162 (t80) REVERT: A 628 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7757 (mm-30) REVERT: A 710 GLN cc_start: 0.1921 (OUTLIER) cc_final: 0.1136 (pp30) REVERT: A 927 THR cc_start: 0.7248 (OUTLIER) cc_final: 0.6779 (t) REVERT: B 99 ARG cc_start: 0.8444 (mtp-110) cc_final: 0.8089 (mtm-85) REVERT: B 118 GLN cc_start: 0.8218 (mp10) cc_final: 0.7921 (mp10) REVERT: C 70 PHE cc_start: 0.8928 (OUTLIER) cc_final: 0.8651 (m-80) REVERT: C 75 TYR cc_start: 0.6523 (t80) cc_final: 0.6227 (t80) REVERT: C 80 ASP cc_start: 0.8595 (t70) cc_final: 0.8192 (t0) REVERT: C 131 GLN cc_start: 0.7196 (OUTLIER) cc_final: 0.6973 (mp10) outliers start: 30 outliers final: 20 residues processed: 108 average time/residue: 0.2547 time to fit residues: 39.2206 Evaluate side-chains 111 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 87 time to evaluate : 1.157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 341 LEU Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 710 GLN Chi-restraints excluded: chain A residue 927 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 41 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 73 optimal weight: 0.9990 chunk 77 optimal weight: 10.0000 chunk 9 optimal weight: 0.0570 chunk 23 optimal weight: 0.9980 chunk 29 optimal weight: 0.9990 chunk 89 optimal weight: 1.9990 chunk 51 optimal weight: 1.9990 chunk 95 optimal weight: 0.5980 chunk 57 optimal weight: 20.0000 overall best weight: 0.7302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4129 r_free = 0.4129 target = 0.149755 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.094591 restraints weight = 17123.777| |-----------------------------------------------------------------------------| r_work (start): 0.3314 rms_B_bonded: 3.11 r_work: 0.3025 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.3025 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8435 moved from start: 0.2203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 10460 Z= 0.200 Angle : 0.586 8.019 14242 Z= 0.285 Chirality : 0.039 0.267 1591 Planarity : 0.005 0.070 1867 Dihedral : 4.704 45.827 1409 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.03 % Favored : 94.89 % Rotamer: Outliers : 2.45 % Allowed : 22.98 % Favored : 74.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: 0.11 (0.24), residues: 1291 helix: 1.28 (0.24), residues: 498 sheet: -0.73 (0.41), residues: 154 loop : -0.65 (0.25), residues: 639 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 614 HIS 0.010 0.001 HIS A 682 PHE 0.015 0.001 PHE C 136 TYR 0.010 0.001 TYR C 75 ARG 0.005 0.000 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 90 time to evaluate : 1.196 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 603 TYR cc_start: 0.7983 (p90) cc_final: 0.7695 (p90) REVERT: A 610 HIS cc_start: 0.7992 (m90) cc_final: 0.7709 (m-70) REVERT: A 619 PHE cc_start: 0.8384 (t80) cc_final: 0.8134 (t80) REVERT: A 628 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7769 (mm-30) REVERT: A 710 GLN cc_start: 0.1944 (OUTLIER) cc_final: 0.1196 (pp30) REVERT: A 927 THR cc_start: 0.7227 (OUTLIER) cc_final: 0.6767 (t) REVERT: B 99 ARG cc_start: 0.8395 (mtp-110) cc_final: 0.8099 (mtm-85) REVERT: B 118 GLN cc_start: 0.8248 (mp10) cc_final: 0.7940 (mp10) REVERT: C 70 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8623 (m-80) REVERT: C 75 TYR cc_start: 0.6581 (t80) cc_final: 0.6231 (t80) REVERT: C 80 ASP cc_start: 0.8610 (t70) cc_final: 0.8209 (t0) REVERT: C 131 GLN cc_start: 0.7171 (OUTLIER) cc_final: 0.6927 (mp10) outliers start: 27 outliers final: 20 residues processed: 107 average time/residue: 0.2545 time to fit residues: 38.6476 Evaluate side-chains 111 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 87 time to evaluate : 1.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 160 CYS Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 341 LEU Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 710 GLN Chi-restraints excluded: chain A residue 927 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 111 optimal weight: 0.9980 chunk 79 optimal weight: 8.9990 chunk 95 optimal weight: 0.5980 chunk 119 optimal weight: 6.9990 chunk 100 optimal weight: 6.9990 chunk 38 optimal weight: 0.4980 chunk 61 optimal weight: 20.0000 chunk 87 optimal weight: 0.9980 chunk 62 optimal weight: 0.2980 chunk 74 optimal weight: 7.9990 chunk 40 optimal weight: 0.5980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4129 r_free = 0.4129 target = 0.149855 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.096668 restraints weight = 16867.122| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 3.43 r_work: 0.3050 rms_B_bonded: 3.45 restraints_weight: 0.5000 r_work (final): 0.3050 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8419 moved from start: 0.2284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 10460 Z= 0.186 Angle : 0.584 8.593 14242 Z= 0.283 Chirality : 0.039 0.264 1591 Planarity : 0.005 0.048 1867 Dihedral : 4.651 46.102 1409 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.03 % Favored : 94.89 % Rotamer: Outliers : 2.36 % Allowed : 23.07 % Favored : 74.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.24), residues: 1291 helix: 1.52 (0.24), residues: 480 sheet: -0.61 (0.42), residues: 154 loop : -0.64 (0.24), residues: 657 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 614 HIS 0.010 0.001 HIS A 682 PHE 0.015 0.001 PHE C 136 TYR 0.012 0.001 TYR A 735 ARG 0.004 0.000 ARG C 118 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2582 Ramachandran restraints generated. 1291 Oldfield, 0 Emsley, 1291 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 90 time to evaluate : 1.143 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 603 TYR cc_start: 0.8044 (p90) cc_final: 0.7775 (p90) REVERT: A 610 HIS cc_start: 0.7985 (m90) cc_final: 0.7703 (m-70) REVERT: A 619 PHE cc_start: 0.8369 (t80) cc_final: 0.8117 (t80) REVERT: A 628 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7734 (mm-30) REVERT: A 710 GLN cc_start: 0.1930 (OUTLIER) cc_final: 0.1200 (pp30) REVERT: A 864 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8746 (mt) REVERT: A 927 THR cc_start: 0.7192 (OUTLIER) cc_final: 0.6812 (t) REVERT: B 99 ARG cc_start: 0.8376 (mtp-110) cc_final: 0.8147 (ttm110) REVERT: B 118 GLN cc_start: 0.8229 (mp10) cc_final: 0.7930 (mp10) REVERT: C 70 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.8583 (m-80) REVERT: C 75 TYR cc_start: 0.6695 (t80) cc_final: 0.6325 (t80) REVERT: C 80 ASP cc_start: 0.8606 (t70) cc_final: 0.8201 (t0) REVERT: C 131 GLN cc_start: 0.7201 (OUTLIER) cc_final: 0.6944 (mp10) REVERT: D 99 ARG cc_start: 0.4332 (mmm160) cc_final: 0.3758 (mmp-170) outliers start: 26 outliers final: 20 residues processed: 106 average time/residue: 0.2569 time to fit residues: 38.6096 Evaluate side-chains 113 residues out of total 1101 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 88 time to evaluate : 1.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 40 LEU Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 475 SER Chi-restraints excluded: chain A residue 516 LEU Chi-restraints excluded: chain A residue 519 THR Chi-restraints excluded: chain A residue 710 GLN Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 927 THR Chi-restraints excluded: chain A residue 943 VAL Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 143 LYS Chi-restraints excluded: chain C residue 67 MET Chi-restraints excluded: chain C residue 70 PHE Chi-restraints excluded: chain C residue 81 GLU Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 117 ILE Chi-restraints excluded: chain C residue 125 LEU Chi-restraints excluded: chain C residue 131 GLN Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 95 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 6 optimal weight: 0.0170 chunk 59 optimal weight: 0.9990 chunk 118 optimal weight: 0.9980 chunk 124 optimal weight: 1.9990 chunk 119 optimal weight: 1.9990 chunk 115 optimal weight: 0.0570 chunk 8 optimal weight: 0.8980 chunk 80 optimal weight: 0.9990 chunk 57 optimal weight: 0.9980 chunk 113 optimal weight: 1.9990 chunk 26 optimal weight: 2.9990 overall best weight: 0.5936 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 476 ASN A 739 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4132 r_free = 0.4132 target = 0.150053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.092260 restraints weight = 16854.991| |-----------------------------------------------------------------------------| r_work (start): 0.3279 rms_B_bonded: 3.07 r_work: 0.3075 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work: 0.2924 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8518 moved from start: 0.2348 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 10460 Z= 0.184 Angle : 0.580 8.694 14242 Z= 0.281 Chirality : 0.039 0.254 1591 Planarity : 0.004 0.048 1867 Dihedral : 4.605 46.295 1409 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.88 % Favored : 95.04 % Rotamer: Outliers : 2.63 % Allowed : 22.98 % Favored : 74.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % 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: 0.30 (0.24), residues: 1291 helix: 1.56 (0.24), residues: 480 sheet: -0.51 (0.42), residues: 154 loop : -0.62 (0.24), residues: 657 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 614 HIS 0.010 0.001 HIS A 229 PHE 0.014 0.001 PHE C 136 TYR 0.008 0.001 TYR A 683 ARG 0.006 0.000 ARG C 114 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5118.00 seconds wall clock time: 91 minutes 30.14 seconds (5490.14 seconds total)