Starting phenix.real_space_refine on Wed Sep 25 23:17:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.36 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yoj_33983/09_2024/7yoj_33983.cif" } resolution = 3.36 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= 0.005 sd= 0.056 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 216 5.49 5 S 24 5.16 5 C 6436 2.51 5 N 2166 2.21 5 O 2703 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 11545 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 6947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 867, 6947 Classifications: {'peptide': 867} Link IDs: {'PTRANS': 50, 'TRANS': 816} Chain: "C" Number of atoms: 248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 248 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "D" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 612 Classifications: {'DNA': 30} Link IDs: {'rna3p': 29} Chain: "B" Number of atoms: 3738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 3738 Classifications: {'RNA': 174} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 10, 'rna3p_pur': 90, 'rna3p_pyr': 64} Link IDs: {'rna2p': 20, 'rna3p': 153} Time building chain proxies: 7.56, per 1000 atoms: 0.65 Number of scatterers: 11545 At special positions: 0 Unit cell: (107.856, 110.424, 128.4, 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 24 16.00 P 216 15.00 O 2703 8.00 N 2166 7.00 C 6436 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: 3.03 Conformation dependent library (CDL) restraints added in 1.0 seconds 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1622 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 6 sheets defined 43.8% alpha, 9.1% beta 72 base pairs and 127 stacking pairs defined. Time for finding SS restraints: 5.23 Creating SS restraints... Processing helix chain 'A' and resid 1 through 40 Processing helix chain 'A' and resid 48 through 70 Processing helix chain 'A' and resid 154 through 163 Processing helix chain 'A' and resid 164 through 166 No H-bonds generated for 'chain 'A' and resid 164 through 166' Processing helix chain 'A' and resid 170 through 183 removed outlier: 3.615A pdb=" N VAL A 174 " --> pdb=" O ASP A 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 184 through 197 Processing helix chain 'A' and resid 201 through 215 removed outlier: 3.822A pdb=" N TRP A 205 " --> pdb=" O SER A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 220 through 225 removed outlier: 3.626A pdb=" N LEU A 224 " --> pdb=" O PHE A 220 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER A 225 " --> pdb=" O GLU A 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 220 through 225' Processing helix chain 'A' and resid 227 through 233 Processing helix chain 'A' and resid 234 through 260 removed outlier: 3.548A pdb=" N THR A 260 " --> pdb=" O SER A 256 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 287 Processing helix chain 'A' and resid 320 through 334 removed outlier: 3.817A pdb=" N VAL A 324 " --> pdb=" O ASP A 320 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET A 334 " --> pdb=" O GLU A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 337 through 341 removed outlier: 4.183A pdb=" N PHE A 340 " --> pdb=" O GLU A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 366 Processing helix chain 'A' and resid 431 through 436 removed outlier: 4.524A pdb=" N ASP A 435 " --> pdb=" O PRO A 431 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TRP A 436 " --> pdb=" O LEU A 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 431 through 436' Processing helix chain 'A' and resid 441 through 445 removed outlier: 3.561A pdb=" N GLY A 444 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS A 445 " --> pdb=" O VAL A 442 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 441 through 445' Processing helix chain 'A' and resid 457 through 468 Processing helix chain 'A' and resid 565 through 589 removed outlier: 3.575A pdb=" N ASN A 588 " --> pdb=" O ASP A 584 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N SER A 589 " --> pdb=" O LEU A 585 " (cutoff:3.500A) Processing helix chain 'A' and resid 593 through 612 Processing helix chain 'A' and resid 615 through 633 Processing helix chain 'A' and resid 659 through 674 removed outlier: 3.771A pdb=" N LYS A 664 " --> pdb=" O ILE A 660 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 698 removed outlier: 3.571A pdb=" N VAL A 698 " --> pdb=" O THR A 695 " (cutoff:3.500A) Processing helix chain 'A' and resid 706 through 717 Processing helix chain 'A' and resid 795 through 814 Proline residue: A 807 - end of helix Processing helix chain 'A' and resid 818 through 830 Processing helix chain 'A' and resid 831 through 833 No H-bonds generated for 'chain 'A' and resid 831 through 833' Processing helix chain 'A' and resid 861 through 866 Processing sheet with id=AA1, first strand: chain 'A' and resid 383 through 385 removed outlier: 3.531A pdb=" N ARG A 502 " --> pdb=" O VAL A 491 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N LEU A 503 " --> pdb=" O VAL A 148 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLU A 147 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG A 450 " --> pdb=" O LEU A 411 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N MET A 452 " --> pdb=" O PHE A 409 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU A 454 " --> pdb=" O LEU A 407 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU A 407 " --> pdb=" O LEU A 454 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 288 through 292 Processing sheet with id=AA3, first strand: chain 'A' and resid 481 through 486 removed outlier: 5.289A pdb=" N HIS A 483 " --> pdb=" O LYS A 510 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N LYS A 510 " --> pdb=" O HIS A 483 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR A 485 " --> pdb=" O VAL A 508 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 687 through 690 removed outlier: 7.608A pdb=" N VAL A 641 " --> pdb=" O TYR A 532 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N ILE A 534 " --> pdb=" O VAL A 641 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N ALA A 643 " --> pdb=" O ILE A 534 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE A 536 " --> pdb=" O ALA A 643 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY A 535 " --> pdb=" O ALA A 547 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N VAL A 548 " --> pdb=" O ILE A 557 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 739 through 740 removed outlier: 3.573A pdb=" N GLY A 854 " --> pdb=" O VAL A 845 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE A 858 " --> pdb=" O ALA A 841 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA A 841 " --> pdb=" O ILE A 858 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL A 792 " --> pdb=" O TYR A 842 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 781 through 782 302 hydrogen bonds defined for protein. 879 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 192 hydrogen bonds 372 hydrogen bond angles 0 basepair planarities 72 basepair parallelities 127 stacking parallelities Total time for adding SS restraints: 7.73 Time building geometry restraints manager: 3.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1520 1.32 - 1.45: 4485 1.45 - 1.57: 5779 1.57 - 1.69: 429 1.69 - 1.82: 35 Bond restraints: 12248 Sorted by residual: bond pdb=" C PRO A 114 " pdb=" O PRO A 114 " ideal model delta sigma weight residual 1.240 1.197 0.044 1.12e-02 7.97e+03 1.53e+01 bond pdb=" N ASP A 219 " pdb=" CA ASP A 219 " ideal model delta sigma weight residual 1.457 1.491 -0.035 1.33e-02 5.65e+03 6.75e+00 bond pdb=" N ARG A 107 " pdb=" CA ARG A 107 " ideal model delta sigma weight residual 1.464 1.489 -0.025 9.80e-03 1.04e+04 6.64e+00 bond pdb=" N ILE A 113 " pdb=" CA ILE A 113 " ideal model delta sigma weight residual 1.461 1.493 -0.032 1.23e-02 6.61e+03 6.61e+00 bond pdb=" N VAL A 473 " pdb=" CA VAL A 473 " ideal model delta sigma weight residual 1.461 1.491 -0.030 1.17e-02 7.31e+03 6.57e+00 ... (remaining 12243 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.07: 16917 2.07 - 4.13: 580 4.13 - 6.20: 66 6.20 - 8.27: 17 8.27 - 10.33: 10 Bond angle restraints: 17590 Sorted by residual: angle pdb=" O3' G B 155 " pdb=" C3' G B 155 " pdb=" C2' G B 155 " ideal model delta sigma weight residual 109.50 119.83 -10.33 1.50e+00 4.44e-01 4.74e+01 angle pdb=" CA PRO A 862 " pdb=" N PRO A 862 " pdb=" CD PRO A 862 " ideal model delta sigma weight residual 112.00 105.22 6.78 1.40e+00 5.10e-01 2.35e+01 angle pdb=" N VAL A 88 " pdb=" CA VAL A 88 " pdb=" C VAL A 88 " ideal model delta sigma weight residual 108.88 118.11 -9.23 2.16e+00 2.14e-01 1.83e+01 angle pdb=" N LEU A 331 " pdb=" CA LEU A 331 " pdb=" C LEU A 331 " ideal model delta sigma weight residual 111.36 107.06 4.30 1.09e+00 8.42e-01 1.55e+01 angle pdb=" N LEU A 38 " pdb=" CA LEU A 38 " pdb=" C LEU A 38 " ideal model delta sigma weight residual 111.71 107.19 4.52 1.15e+00 7.56e-01 1.55e+01 ... (remaining 17585 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.61: 6655 34.61 - 69.23: 775 69.23 - 103.84: 93 103.84 - 138.45: 4 138.45 - 173.07: 4 Dihedral angle restraints: 7531 sinusoidal: 5022 harmonic: 2509 Sorted by residual: dihedral pdb=" O4' U B 26 " pdb=" C1' U B 26 " pdb=" N1 U B 26 " pdb=" C2 U B 26 " ideal model delta sinusoidal sigma weight residual -160.00 -0.88 -159.12 1 1.50e+01 4.44e-03 8.25e+01 dihedral pdb=" O4' U B 148 " pdb=" C1' U B 148 " pdb=" N1 U B 148 " pdb=" C2 U B 148 " ideal model delta sinusoidal sigma weight residual -160.00 -18.27 -141.73 1 1.50e+01 4.44e-03 7.62e+01 dihedral pdb=" O4' C B 66 " pdb=" C1' C B 66 " pdb=" N1 C B 66 " pdb=" C2 C B 66 " ideal model delta sinusoidal sigma weight residual -160.00 -70.12 -89.88 1 1.50e+01 4.44e-03 4.26e+01 ... (remaining 7528 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 1865 0.085 - 0.169: 156 0.169 - 0.254: 24 0.254 - 0.338: 2 0.338 - 0.423: 3 Chirality restraints: 2050 Sorted by residual: chirality pdb=" P U B 99 " pdb=" OP1 U B 99 " pdb=" OP2 U B 99 " pdb=" O5' U B 99 " both_signs ideal model delta sigma weight residual True 2.41 -2.83 -0.42 2.00e-01 2.50e+01 4.47e+00 chirality pdb=" C3' G B 155 " pdb=" C4' G B 155 " pdb=" O3' G B 155 " pdb=" C2' G B 155 " both_signs ideal model delta sigma weight residual False -2.74 -2.34 -0.40 2.00e-01 2.50e+01 4.03e+00 chirality pdb=" CG LEU A 50 " pdb=" CB LEU A 50 " pdb=" CD1 LEU A 50 " pdb=" CD2 LEU A 50 " both_signs ideal model delta sigma weight residual False -2.59 -2.23 -0.36 2.00e-01 2.50e+01 3.24e+00 ... (remaining 2047 not shown) Planarity restraints: 1474 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN A 861 " 0.091 5.00e-02 4.00e+02 1.35e-01 2.90e+01 pdb=" N PRO A 862 " -0.233 5.00e-02 4.00e+02 pdb=" CA PRO A 862 " 0.071 5.00e-02 4.00e+02 pdb=" CD PRO A 862 " 0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASP A 71 " 0.012 2.00e-02 2.50e+03 2.50e-02 6.26e+00 pdb=" CG ASP A 71 " -0.043 2.00e-02 2.50e+03 pdb=" OD1 ASP A 71 " 0.016 2.00e-02 2.50e+03 pdb=" OD2 ASP A 71 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA A 143 " 0.038 5.00e-02 4.00e+02 5.69e-02 5.19e+00 pdb=" N PRO A 144 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO A 144 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 144 " 0.032 5.00e-02 4.00e+02 ... (remaining 1471 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 3217 2.82 - 3.34: 10218 3.34 - 3.86: 23012 3.86 - 4.38: 25418 4.38 - 4.90: 36931 Nonbonded interactions: 98796 Sorted by model distance: nonbonded pdb=" OH TYR A 730 " pdb=" O ARG A 852 " model vdw 2.304 3.040 nonbonded pdb=" O2' G B 153 " pdb=" OP1 G B 155 " model vdw 2.311 3.040 nonbonded pdb=" OH TYR A 544 " pdb=" OG SER A 621 " model vdw 2.316 3.040 nonbonded pdb=" O SER A 771 " pdb=" OG SER A 771 " model vdw 2.321 3.040 nonbonded pdb=" O SER A 757 " pdb=" OG SER A 757 " model vdw 2.327 3.040 ... (remaining 98791 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: 3.590 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: 0.610 Check model and map are aligned: 0.080 Set scattering table: 0.130 Process input model: 35.680 Find NCS groups from input model: 0.110 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:2.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.030 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7450 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 12248 Z= 0.281 Angle : 0.870 10.333 17590 Z= 0.477 Chirality : 0.053 0.423 2050 Planarity : 0.007 0.135 1474 Dihedral : 24.105 173.068 5909 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 7.98 Ramachandran Plot: Outliers : 0.46 % Allowed : 5.90 % Favored : 93.64 % Rotamer: Outliers : 2.19 % Allowed : 24.73 % Favored : 73.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.03 (0.25), residues: 865 helix: -0.88 (0.24), residues: 336 sheet: -1.83 (0.60), residues: 71 loop : -1.59 (0.27), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 244 HIS 0.018 0.002 HIS A 55 PHE 0.026 0.002 PHE A 384 TYR 0.024 0.002 TYR A 21 ARG 0.010 0.001 ARG A 390 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 71 time to evaluate : 1.025 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 61 TYR cc_start: 0.8029 (t80) cc_final: 0.7745 (t80) REVERT: A 104 GLU cc_start: 0.6773 (OUTLIER) cc_final: 0.6324 (mp0) outliers start: 16 outliers final: 8 residues processed: 81 average time/residue: 0.3065 time to fit residues: 34.1002 Evaluate side-chains 66 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 57 time to evaluate : 1.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 104 GLU Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 858 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 30.0000 chunk 81 optimal weight: 10.0000 chunk 45 optimal weight: 4.9990 chunk 27 optimal weight: 0.9980 chunk 54 optimal weight: 7.9990 chunk 43 optimal weight: 5.9990 chunk 83 optimal weight: 9.9990 chunk 32 optimal weight: 8.9990 chunk 50 optimal weight: 4.9990 chunk 62 optimal weight: 0.7980 chunk 97 optimal weight: 20.0000 overall best weight: 3.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 670 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7622 moved from start: 0.1860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 12248 Z= 0.334 Angle : 0.702 7.233 17590 Z= 0.358 Chirality : 0.039 0.336 2050 Planarity : 0.006 0.086 1474 Dihedral : 24.314 168.961 4164 Min Nonbonded Distance : 2.465 Molprobity Statistics. All-atom Clashscore : 13.39 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.20 % Favored : 94.68 % Rotamer: Outliers : 3.42 % Allowed : 23.91 % Favored : 72.68 % 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 (0.28), residues: 865 helix: 0.53 (0.28), residues: 342 sheet: -2.02 (0.49), residues: 96 loop : -1.17 (0.30), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 244 HIS 0.008 0.001 HIS A 55 PHE 0.029 0.002 PHE A 384 TYR 0.016 0.002 TYR A 426 ARG 0.006 0.001 ARG A 605 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 62 time to evaluate : 0.896 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 ASP cc_start: 0.8147 (t0) cc_final: 0.7827 (t0) outliers start: 25 outliers final: 20 residues processed: 81 average time/residue: 0.2705 time to fit residues: 30.4468 Evaluate side-chains 74 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 54 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 ARG Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 68 LEU Chi-restraints excluded: chain A residue 81 ARG Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 288 PHE Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Chi-restraints excluded: chain A residue 858 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 54 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 80 optimal weight: 4.9990 chunk 66 optimal weight: 0.9990 chunk 26 optimal weight: 8.9990 chunk 97 optimal weight: 20.0000 chunk 105 optimal weight: 4.9990 chunk 86 optimal weight: 8.9990 chunk 96 optimal weight: 9.9990 chunk 33 optimal weight: 8.9990 chunk 78 optimal weight: 6.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 246 GLN ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7635 moved from start: 0.2331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 12248 Z= 0.318 Angle : 0.687 13.053 17590 Z= 0.347 Chirality : 0.039 0.289 2050 Planarity : 0.005 0.069 1474 Dihedral : 24.328 177.807 4156 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 13.05 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.43 % Favored : 94.45 % Rotamer: Outliers : 3.69 % Allowed : 25.00 % Favored : 71.31 % 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: -0.56 (0.29), residues: 865 helix: 1.00 (0.28), residues: 342 sheet: -2.08 (0.49), residues: 96 loop : -1.07 (0.31), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 704 HIS 0.009 0.001 HIS A 55 PHE 0.026 0.002 PHE A 384 TYR 0.014 0.002 TYR A 61 ARG 0.003 0.000 ARG A 107 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 58 time to evaluate : 0.880 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 127 ASP cc_start: 0.8207 (t0) cc_final: 0.7887 (t0) REVERT: A 290 LEU cc_start: 0.6482 (OUTLIER) cc_final: 0.6042 (pp) REVERT: A 704 TRP cc_start: 0.8009 (t60) cc_final: 0.7804 (t60) outliers start: 27 outliers final: 20 residues processed: 79 average time/residue: 0.2636 time to fit residues: 29.5260 Evaluate side-chains 74 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 53 time to evaluate : 0.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 VAL Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 68 LEU Chi-restraints excluded: chain A residue 81 ARG Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 378 TRP Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 96 optimal weight: 10.0000 chunk 73 optimal weight: 7.9990 chunk 50 optimal weight: 1.9990 chunk 10 optimal weight: 9.9990 chunk 46 optimal weight: 0.6980 chunk 65 optimal weight: 5.9990 chunk 97 optimal weight: 20.0000 chunk 103 optimal weight: 40.0000 chunk 51 optimal weight: 0.0070 chunk 92 optimal weight: 10.0000 chunk 27 optimal weight: 0.9980 overall best weight: 1.9402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.2409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 12248 Z= 0.213 Angle : 0.627 11.518 17590 Z= 0.316 Chirality : 0.037 0.270 2050 Planarity : 0.005 0.058 1474 Dihedral : 24.238 176.887 4154 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 12.24 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.09 % Favored : 94.80 % Rotamer: Outliers : 3.69 % Allowed : 25.27 % Favored : 71.04 % 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: -0.30 (0.29), residues: 865 helix: 1.25 (0.28), residues: 342 sheet: -2.06 (0.50), residues: 96 loop : -0.93 (0.31), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 244 HIS 0.007 0.001 HIS A 55 PHE 0.017 0.002 PHE A 384 TYR 0.012 0.001 TYR A 426 ARG 0.004 0.000 ARG A 656 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 63 time to evaluate : 0.986 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 127 ASP cc_start: 0.8163 (t0) cc_final: 0.7861 (t0) REVERT: A 290 LEU cc_start: 0.6708 (OUTLIER) cc_final: 0.6209 (pp) REVERT: A 860 LEU cc_start: 0.8642 (mm) cc_final: 0.8385 (mp) outliers start: 27 outliers final: 16 residues processed: 86 average time/residue: 0.2675 time to fit residues: 32.1958 Evaluate side-chains 76 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 59 time to evaluate : 0.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 81 ARG Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 655 ASN Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 86 optimal weight: 8.9990 chunk 58 optimal weight: 2.9990 chunk 1 optimal weight: 9.9990 chunk 77 optimal weight: 9.9990 chunk 42 optimal weight: 1.9990 chunk 88 optimal weight: 3.9990 chunk 71 optimal weight: 7.9990 chunk 0 optimal weight: 20.0000 chunk 52 optimal weight: 8.9990 chunk 92 optimal weight: 10.0000 chunk 26 optimal weight: 3.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7663 moved from start: 0.2821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.071 12248 Z= 0.364 Angle : 0.693 11.231 17590 Z= 0.353 Chirality : 0.040 0.296 2050 Planarity : 0.005 0.054 1474 Dihedral : 24.337 172.743 4154 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 14.77 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.13 % Favored : 93.76 % Rotamer: Outliers : 4.92 % Allowed : 23.63 % Favored : 71.45 % 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: -0.42 (0.29), residues: 865 helix: 1.27 (0.28), residues: 340 sheet: -2.51 (0.48), residues: 107 loop : -0.93 (0.32), residues: 418 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 704 HIS 0.008 0.001 HIS A 55 PHE 0.027 0.002 PHE A 384 TYR 0.013 0.002 TYR A 61 ARG 0.004 0.000 ARG A 107 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 55 time to evaluate : 1.129 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 290 LEU cc_start: 0.6568 (OUTLIER) cc_final: 0.5993 (pp) REVERT: A 706 LYS cc_start: 0.7766 (mttp) cc_final: 0.7491 (mtmm) REVERT: A 860 LEU cc_start: 0.8713 (mm) cc_final: 0.8435 (mp) outliers start: 36 outliers final: 25 residues processed: 85 average time/residue: 0.2604 time to fit residues: 31.3705 Evaluate side-chains 77 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 51 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 ARG Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 81 ARG Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 378 TRP Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 557 ILE Chi-restraints excluded: chain A residue 584 ASP Chi-restraints excluded: chain A residue 655 ASN Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 34 optimal weight: 5.9990 chunk 93 optimal weight: 20.0000 chunk 20 optimal weight: 5.9990 chunk 60 optimal weight: 0.9990 chunk 25 optimal weight: 1.9990 chunk 103 optimal weight: 40.0000 chunk 85 optimal weight: 10.0000 chunk 47 optimal weight: 0.8980 chunk 8 optimal weight: 20.0000 chunk 54 optimal weight: 0.9980 chunk 99 optimal weight: 10.0000 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7593 moved from start: 0.2886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 12248 Z= 0.225 Angle : 0.634 11.456 17590 Z= 0.319 Chirality : 0.037 0.290 2050 Planarity : 0.004 0.048 1474 Dihedral : 24.274 171.631 4154 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.97 % Favored : 94.91 % Rotamer: Outliers : 4.51 % Allowed : 24.45 % Favored : 71.04 % 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: -0.14 (0.29), residues: 865 helix: 1.48 (0.28), residues: 340 sheet: -1.96 (0.52), residues: 96 loop : -0.92 (0.32), residues: 429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 704 HIS 0.008 0.001 HIS A 55 PHE 0.018 0.002 PHE A 384 TYR 0.014 0.001 TYR A 61 ARG 0.005 0.000 ARG A 392 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 58 time to evaluate : 1.117 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 290 LEU cc_start: 0.6592 (OUTLIER) cc_final: 0.6102 (pp) REVERT: A 706 LYS cc_start: 0.7783 (OUTLIER) cc_final: 0.7574 (mtpp) REVERT: A 860 LEU cc_start: 0.8672 (mm) cc_final: 0.8420 (mp) outliers start: 33 outliers final: 23 residues processed: 85 average time/residue: 0.2508 time to fit residues: 30.3974 Evaluate side-chains 81 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 56 time to evaluate : 0.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 81 ARG Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 557 ILE Chi-restraints excluded: chain A residue 655 ASN Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 11 optimal weight: 0.3980 chunk 58 optimal weight: 3.9990 chunk 75 optimal weight: 9.9990 chunk 87 optimal weight: 6.9990 chunk 57 optimal weight: 0.9980 chunk 103 optimal weight: 40.0000 chunk 64 optimal weight: 0.0010 chunk 62 optimal weight: 0.7980 chunk 47 optimal weight: 2.9990 chunk 63 optimal weight: 1.9990 chunk 41 optimal weight: 0.2980 overall best weight: 0.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.3047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 12248 Z= 0.144 Angle : 0.593 8.173 17590 Z= 0.297 Chirality : 0.035 0.219 2050 Planarity : 0.004 0.046 1474 Dihedral : 24.001 168.988 4154 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 2.87 % Allowed : 26.64 % Favored : 70.49 % 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: 0.18 (0.30), residues: 865 helix: 1.86 (0.28), residues: 337 sheet: -1.65 (0.54), residues: 94 loop : -0.87 (0.32), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 704 HIS 0.008 0.001 HIS A 55 PHE 0.017 0.001 PHE A 801 TYR 0.013 0.001 TYR A 61 ARG 0.014 0.000 ARG A 12 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 70 time to evaluate : 1.038 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 127 ASP cc_start: 0.8122 (t0) cc_final: 0.7853 (t0) REVERT: A 290 LEU cc_start: 0.6381 (OUTLIER) cc_final: 0.5948 (pp) REVERT: A 304 HIS cc_start: 0.6869 (t-170) cc_final: 0.6551 (t-170) REVERT: A 860 LEU cc_start: 0.8707 (mm) cc_final: 0.8420 (mp) outliers start: 21 outliers final: 15 residues processed: 88 average time/residue: 0.2695 time to fit residues: 33.6021 Evaluate side-chains 72 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 56 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 829 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 61 optimal weight: 5.9990 chunk 31 optimal weight: 6.9990 chunk 20 optimal weight: 4.9990 chunk 19 optimal weight: 3.9990 chunk 65 optimal weight: 2.9990 chunk 70 optimal weight: 1.9990 chunk 50 optimal weight: 1.9990 chunk 9 optimal weight: 0.0470 chunk 81 optimal weight: 30.0000 chunk 93 optimal weight: 20.0000 chunk 98 optimal weight: 10.0000 overall best weight: 2.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7549 moved from start: 0.3152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 12248 Z= 0.227 Angle : 0.620 7.536 17590 Z= 0.314 Chirality : 0.036 0.233 2050 Planarity : 0.004 0.035 1474 Dihedral : 24.031 170.264 4154 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.13 % Favored : 93.76 % Rotamer: Outliers : 3.42 % Allowed : 26.23 % Favored : 70.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.30), residues: 865 helix: 1.78 (0.28), residues: 340 sheet: -1.70 (0.54), residues: 96 loop : -0.80 (0.32), residues: 429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 704 HIS 0.010 0.002 HIS A 55 PHE 0.019 0.002 PHE A 384 TYR 0.013 0.001 TYR A 61 ARG 0.003 0.000 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 58 time to evaluate : 1.049 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 290 LEU cc_start: 0.6576 (OUTLIER) cc_final: 0.6069 (pp) outliers start: 25 outliers final: 21 residues processed: 80 average time/residue: 0.2575 time to fit residues: 29.9839 Evaluate side-chains 76 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 54 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 378 TRP Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 30.0000 chunk 96 optimal weight: 10.0000 chunk 98 optimal weight: 9.9990 chunk 57 optimal weight: 1.9990 chunk 41 optimal weight: 5.9990 chunk 75 optimal weight: 1.9990 chunk 29 optimal weight: 9.9990 chunk 86 optimal weight: 8.9990 chunk 95 optimal weight: 9.9990 chunk 63 optimal weight: 1.9990 chunk 101 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS A 246 GLN ** A 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 670 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7652 moved from start: 0.3514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 12248 Z= 0.370 Angle : 0.708 10.320 17590 Z= 0.359 Chirality : 0.040 0.359 2050 Planarity : 0.005 0.035 1474 Dihedral : 24.357 172.534 4154 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.47 % Favored : 93.41 % Rotamer: Outliers : 3.55 % Allowed : 26.37 % Favored : 70.08 % 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: -0.19 (0.30), residues: 865 helix: 1.46 (0.28), residues: 339 sheet: -2.24 (0.50), residues: 105 loop : -0.85 (0.32), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 704 HIS 0.007 0.001 HIS A 55 PHE 0.028 0.002 PHE A 384 TYR 0.014 0.002 TYR A 61 ARG 0.006 0.001 ARG A 506 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 55 time to evaluate : 1.009 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 290 LEU cc_start: 0.6656 (OUTLIER) cc_final: 0.6100 (pp) outliers start: 26 outliers final: 21 residues processed: 76 average time/residue: 0.2408 time to fit residues: 26.9116 Evaluate side-chains 75 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 53 time to evaluate : 0.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 111 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 378 TRP Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 557 ILE Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 62 optimal weight: 0.7980 chunk 48 optimal weight: 0.7980 chunk 70 optimal weight: 6.9990 chunk 106 optimal weight: 5.9990 chunk 98 optimal weight: 9.9990 chunk 84 optimal weight: 0.2980 chunk 8 optimal weight: 5.9990 chunk 65 optimal weight: 20.0000 chunk 52 optimal weight: 3.9990 chunk 67 optimal weight: 0.8980 chunk 90 optimal weight: 30.0000 overall best weight: 1.3582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS A 246 GLN ** A 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.3537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 12248 Z= 0.185 Angle : 0.626 8.326 17590 Z= 0.315 Chirality : 0.036 0.256 2050 Planarity : 0.004 0.034 1474 Dihedral : 24.152 169.665 4154 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 11.23 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.78 % Favored : 94.10 % Rotamer: Outliers : 2.32 % Allowed : 28.42 % Favored : 69.26 % 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: 0.11 (0.30), residues: 865 helix: 1.76 (0.28), residues: 338 sheet: -1.73 (0.54), residues: 96 loop : -0.85 (0.32), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 704 HIS 0.009 0.001 HIS A 55 PHE 0.022 0.002 PHE A 774 TYR 0.011 0.001 TYR A 61 ARG 0.003 0.000 ARG A 749 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1730 Ramachandran restraints generated. 865 Oldfield, 0 Emsley, 865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 71 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 54 time to evaluate : 1.035 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 290 LEU cc_start: 0.6398 (OUTLIER) cc_final: 0.5917 (pp) outliers start: 17 outliers final: 14 residues processed: 69 average time/residue: 0.2476 time to fit residues: 24.6435 Evaluate side-chains 66 residues out of total 732 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 51 time to evaluate : 1.035 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 HIS Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 LYS Chi-restraints excluded: chain A residue 107 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 258 LEU Chi-restraints excluded: chain A residue 290 LEU Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 387 THR Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 540 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 829 LEU Chi-restraints excluded: chain A residue 833 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 26 optimal weight: 0.3980 chunk 78 optimal weight: 10.0000 chunk 12 optimal weight: 1.9990 chunk 23 optimal weight: 10.0000 chunk 85 optimal weight: 5.9990 chunk 35 optimal weight: 0.0010 chunk 87 optimal weight: 6.9990 chunk 10 optimal weight: 9.9990 chunk 15 optimal weight: 0.2980 chunk 74 optimal weight: 7.9990 chunk 4 optimal weight: 0.2980 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS A 246 GLN ** A 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4411 r_free = 0.4411 target = 0.160239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.111873 restraints weight = 26641.435| |-----------------------------------------------------------------------------| r_work (start): 0.3678 rms_B_bonded: 2.69 r_work: 0.3530 rms_B_bonded: 4.06 restraints_weight: 0.5000 r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.3709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 12248 Z= 0.154 Angle : 0.609 10.149 17590 Z= 0.304 Chirality : 0.035 0.217 2050 Planarity : 0.004 0.035 1474 Dihedral : 24.004 167.142 4150 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 10.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 2.46 % Allowed : 28.14 % Favored : 69.40 % 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: 0.32 (0.30), residues: 865 helix: 1.84 (0.28), residues: 345 sheet: -1.45 (0.56), residues: 94 loop : -0.75 (0.33), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 704 HIS 0.007 0.001 HIS A 55 PHE 0.021 0.001 PHE A 774 TYR 0.012 0.001 TYR A 61 ARG 0.014 0.000 ARG A 111 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2198.44 seconds wall clock time: 40 minutes 27.39 seconds (2427.39 seconds total)