Starting phenix.real_space_refine (version: dev) on Sat Feb 18 09:21:35 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n7w_0365/02_2023/6n7w_0365_updated.pdb" } resolution = 4.5 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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 Process input model Symmetric amino acids flipped Residue "H ARG 229": "NH1" <-> "NH2" Residue "H ARG 307": "NH1" <-> "NH2" Residue "H ARG 590": "NH1" <-> "NH2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4877/modules/chem_data/mon_lib" Total number of atoms: 7837 Number of models: 1 Model: "" Number of chains: 5 Chain: "H" Number of atoms: 5575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 702, 5575 Classifications: {'peptide': 702} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 30, 'TRANS': 671} Chain breaks: 1 Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "I" Number of atoms: 798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 798 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 4, 'TRANS': 99} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 516 Unusual residues: {'2DA': 1} Classifications: {'DNA': 24, 'undetermined': 1} Link IDs: {'rna3p': 23, None: 1} Not linked: pdbres=" DG P 24 " pdbres="2DA P 25 " Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "T" Number of atoms: 918 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 918 Classifications: {'DNA': 45} Link IDs: {'rna3p': 44} Chain breaks: 1 Chain: "H" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 30 Unusual residues: {' MG': 1, 'TTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.89, per 1000 atoms: 0.62 Number of scatterers: 7837 At special positions: 0 Unit cell: (98.04, 129, 103.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 27 16.00 P 73 15.00 Mg 1 11.99 O 1614 8.00 N 1367 7.00 C 4755 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 - 3.50 Amino acid : False - 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: 4.24 Conformation dependent library (CDL) restraints added in 1.1 seconds 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1480 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 33 helices and 6 sheets defined 43.7% alpha, 7.7% beta 32 base pairs and 52 stacking pairs defined. Time for finding SS restraints: 3.27 Creating SS restraints... Processing helix chain 'H' and resid 39 through 51 Processing helix chain 'H' and resid 65 through 77 Processing helix chain 'H' and resid 91 through 98 Processing helix chain 'H' and resid 125 through 131 Processing helix chain 'H' and resid 139 through 150 Processing helix chain 'H' and resid 158 through 160 No H-bonds generated for 'chain 'H' and resid 158 through 160' Processing helix chain 'H' and resid 165 through 186 Processing helix chain 'H' and resid 198 through 200 No H-bonds generated for 'chain 'H' and resid 198 through 200' Processing helix chain 'H' and resid 203 through 208 Processing helix chain 'H' and resid 212 through 230 Processing helix chain 'H' and resid 236 through 260 Processing helix chain 'H' and resid 304 through 307 No H-bonds generated for 'chain 'H' and resid 304 through 307' Processing helix chain 'H' and resid 339 through 349 Processing helix chain 'H' and resid 366 through 371 Processing helix chain 'H' and resid 377 through 399 removed outlier: 4.402A pdb=" N ASP H 384 " --> pdb=" O GLN H 380 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU H 385 " --> pdb=" O ALA H 381 " (cutoff:3.500A) Processing helix chain 'H' and resid 406 through 409 No H-bonds generated for 'chain 'H' and resid 406 through 409' Processing helix chain 'H' and resid 437 through 439 No H-bonds generated for 'chain 'H' and resid 437 through 439' Processing helix chain 'H' and resid 448 through 453 Processing helix chain 'H' and resid 457 through 459 No H-bonds generated for 'chain 'H' and resid 457 through 459' Processing helix chain 'H' and resid 479 through 492 removed outlier: 4.980A pdb=" N ARG H 490 " --> pdb=" O HIS H 486 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N PHE H 491 " --> pdb=" O PHE H 487 " (cutoff:3.500A) Processing helix chain 'H' and resid 495 through 499 Processing helix chain 'H' and resid 505 through 513 Processing helix chain 'H' and resid 518 through 529 Processing helix chain 'H' and resid 534 through 541 Processing helix chain 'H' and resid 545 through 558 Processing helix chain 'H' and resid 561 through 573 Processing helix chain 'H' and resid 609 through 635 removed outlier: 3.683A pdb=" N SER H 616 " --> pdb=" O THR H 612 " (cutoff:3.500A) Processing helix chain 'H' and resid 663 through 683 Processing helix chain 'H' and resid 700 through 703 No H-bonds generated for 'chain 'H' and resid 700 through 703' Processing helix chain 'I' and resid 9 through 15 Processing helix chain 'I' and resid 35 through 48 Proline residue: I 40 - end of helix removed outlier: 3.640A pdb=" N ASP I 47 " --> pdb=" O ASP I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 66 through 70 Processing helix chain 'I' and resid 96 through 104 Processing sheet with id= A, first strand: chain 'H' and resid 56 through 58 Processing sheet with id= B, first strand: chain 'H' and resid 264 through 266 Processing sheet with id= C, first strand: chain 'H' and resid 655 through 660 removed outlier: 3.829A pdb=" N VAL H 470 " --> pdb=" O CYS H 660 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'H' and resid 592 through 594 Processing sheet with id= E, first strand: chain 'H' and resid 2 through 8 removed outlier: 3.817A pdb=" N CYS H 20 " --> pdb=" O GLU H 7 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'I' and resid 54 through 59 removed outlier: 3.769A pdb=" N PHE I 27 " --> pdb=" O THR I 77 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N THR I 77 " --> pdb=" O PHE I 27 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA I 88 " --> pdb=" O LEU I 80 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N LYS I 82 " --> pdb=" O VAL I 86 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N VAL I 86 " --> pdb=" O LYS I 82 " (cutoff:3.500A) 252 hydrogen bonds defined for protein. 747 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 81 hydrogen bonds 162 hydrogen bond angles 0 basepair planarities 32 basepair parallelities 52 stacking parallelities Total time for adding SS restraints: 2.84 Time building geometry restraints manager: 3.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 1185 1.31 - 1.43: 2512 1.43 - 1.56: 4281 1.56 - 1.68: 141 1.68 - 1.81: 42 Bond restraints: 8161 Sorted by residual: bond pdb=" C3' 2DA P 25 " pdb=" C2' 2DA P 25 " ideal model delta sigma weight residual 1.271 1.524 -0.253 2.00e-02 2.50e+03 1.61e+02 bond pdb=" C4' 2DA P 25 " pdb=" O4' 2DA P 25 " ideal model delta sigma weight residual 1.288 1.445 -0.157 2.00e-02 2.50e+03 6.16e+01 bond pdb=" C1' 2DA P 25 " pdb=" N9 2DA P 25 " ideal model delta sigma weight residual 1.347 1.493 -0.146 2.00e-02 2.50e+03 5.34e+01 bond pdb=" C4' 2DA P 25 " pdb=" C3' 2DA P 25 " ideal model delta sigma weight residual 1.625 1.519 0.106 2.00e-02 2.50e+03 2.82e+01 bond pdb=" O4' 2DA P 25 " pdb=" C1' 2DA P 25 " ideal model delta sigma weight residual 1.525 1.420 0.105 2.00e-02 2.50e+03 2.76e+01 ... (remaining 8156 not shown) Histogram of bond angle deviations from ideal: 98.24 - 105.44: 445 105.44 - 112.64: 4252 112.64 - 119.83: 2888 119.83 - 127.03: 3508 127.03 - 134.23: 260 Bond angle restraints: 11353 Sorted by residual: angle pdb=" C HIS H 653 " pdb=" N ASP H 654 " pdb=" CA ASP H 654 " ideal model delta sigma weight residual 121.54 130.54 -9.00 1.91e+00 2.74e-01 2.22e+01 angle pdb=" C1' 2DA P 25 " pdb=" N9 2DA P 25 " pdb=" C8 2DA P 25 " ideal model delta sigma weight residual 128.68 115.81 12.87 3.00e+00 1.11e-01 1.84e+01 angle pdb=" PB TTP H4002 " pdb=" O3B TTP H4002 " pdb=" PG TTP H4002 " ideal model delta sigma weight residual 120.50 132.64 -12.14 3.00e+00 1.11e-01 1.64e+01 angle pdb=" PA TTP H4002 " pdb=" O3A TTP H4002 " pdb=" PB TTP H4002 " ideal model delta sigma weight residual 120.50 132.62 -12.12 3.00e+00 1.11e-01 1.63e+01 angle pdb=" C1' 2DA P 25 " pdb=" N9 2DA P 25 " pdb=" C4 2DA P 25 " ideal model delta sigma weight residual 122.04 133.87 -11.83 3.00e+00 1.11e-01 1.56e+01 ... (remaining 11348 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.21: 4161 30.21 - 60.42: 390 60.42 - 90.63: 14 90.63 - 120.84: 1 120.84 - 151.05: 1 Dihedral angle restraints: 4567 sinusoidal: 2255 harmonic: 2312 Sorted by residual: dihedral pdb=" C2 TTP H4002 " pdb=" C1' TTP H4002 " pdb=" N1 TTP H4002 " pdb=" O4' TTP H4002 " ideal model delta sinusoidal sigma weight residual 301.68 150.63 151.05 1 2.00e+01 2.50e-03 4.50e+01 dihedral pdb=" CA GLY I 33 " pdb=" C GLY I 33 " pdb=" N PRO I 34 " pdb=" CA PRO I 34 " ideal model delta harmonic sigma weight residual 180.00 150.76 29.24 0 5.00e+00 4.00e-02 3.42e+01 dihedral pdb=" O3B TTP H4002 " pdb=" O3A TTP H4002 " pdb=" PB TTP H4002 " pdb=" PA TTP H4002 " ideal model delta sinusoidal sigma weight residual 180.00 67.20 112.80 1 2.00e+01 2.50e-03 3.33e+01 ... (remaining 4564 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 955 0.050 - 0.100: 213 0.100 - 0.150: 54 0.150 - 0.199: 3 0.199 - 0.249: 2 Chirality restraints: 1227 Sorted by residual: chirality pdb=" C3' TTP H4002 " pdb=" C2' TTP H4002 " pdb=" C4' TTP H4002 " pdb=" O3' TTP H4002 " both_signs ideal model delta sigma weight residual False -2.51 -2.76 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" C4' TTP H4002 " pdb=" C3' TTP H4002 " pdb=" C5' TTP H4002 " pdb=" O4' TTP H4002 " both_signs ideal model delta sigma weight residual False -2.50 -2.71 0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA LEU H 690 " pdb=" N LEU H 690 " pdb=" C LEU H 690 " pdb=" CB LEU H 690 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.02e-01 ... (remaining 1224 not shown) Planarity restraints: 1218 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG H 52 " 0.732 9.50e-02 1.11e+02 3.28e-01 6.55e+01 pdb=" NE ARG H 52 " -0.044 2.00e-02 2.50e+03 pdb=" CZ ARG H 52 " -0.008 2.00e-02 2.50e+03 pdb=" NH1 ARG H 52 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG H 52 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 307 " -0.695 9.50e-02 1.11e+02 3.11e-01 5.91e+01 pdb=" NE ARG H 307 " 0.041 2.00e-02 2.50e+03 pdb=" CZ ARG H 307 " 0.008 2.00e-02 2.50e+03 pdb=" NH1 ARG H 307 " 0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG H 307 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 96 " -0.491 9.50e-02 1.11e+02 2.20e-01 2.96e+01 pdb=" NE ARG H 96 " 0.029 2.00e-02 2.50e+03 pdb=" CZ ARG H 96 " 0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG H 96 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG H 96 " -0.017 2.00e-02 2.50e+03 ... (remaining 1215 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 156 2.68 - 3.24: 6556 3.24 - 3.79: 13196 3.79 - 4.35: 16601 4.35 - 4.90: 25354 Nonbonded interactions: 61863 Sorted by model distance: nonbonded pdb=" OD2 ASP H 654 " pdb="MG MG H4001 " model vdw 2.125 2.170 nonbonded pdb=" O SER H 568 " pdb=" OG1 THR H 572 " model vdw 2.290 2.440 nonbonded pdb=" O ALA H 476 " pdb="MG MG H4001 " model vdw 2.294 2.170 nonbonded pdb="MG MG H4001 " pdb=" O3G TTP H4002 " model vdw 2.329 2.170 nonbonded pdb=" OG SER H 4 " pdb=" OH TYR H 42 " model vdw 2.361 2.440 ... (remaining 61858 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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 Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 73 5.49 5 Mg 1 5.21 5 S 27 5.16 5 C 4755 2.51 5 N 1367 2.21 5 O 1614 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.870 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: 0.000 Extract box with map and model: 3.480 Check model and map are aligned: 0.120 Process input model: 27.280 Find NCS groups from input model: 0.180 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Set scattering table: 0.080 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:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 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 : 0.006 0.253 8161 Z= 0.314 Angle : 0.751 12.868 11353 Z= 0.413 Chirality : 0.045 0.249 1227 Planarity : 0.016 0.328 1218 Dihedral : 19.166 151.054 3087 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 3.09 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.36 % Favored : 95.51 % Rotamer Outliers : 0.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: -2.55 (0.26), residues: 802 helix: -1.57 (0.20), residues: 392 sheet: -0.88 (0.69), residues: 69 loop : -1.86 (0.32), residues: 341 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 149 time to evaluate : 0.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 0 residues processed: 150 average time/residue: 0.2691 time to fit residues: 51.0092 Evaluate side-chains 65 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 65 time to evaluate : 0.759 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.9673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 72 optimal weight: 0.9980 chunk 65 optimal weight: 0.9990 chunk 36 optimal weight: 0.1980 chunk 22 optimal weight: 0.9980 chunk 43 optimal weight: 0.5980 chunk 34 optimal weight: 0.8980 chunk 67 optimal weight: 2.9990 chunk 26 optimal weight: 2.9990 chunk 40 optimal weight: 0.5980 chunk 50 optimal weight: 2.9990 chunk 78 optimal weight: 0.4980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 62 HIS ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 173 GLN H 190 HIS H 423 ASN ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 615 GLN H 653 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.2373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.022 8161 Z= 0.163 Angle : 0.524 7.479 11353 Z= 0.285 Chirality : 0.038 0.139 1227 Planarity : 0.005 0.061 1218 Dihedral : 23.563 148.774 1567 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer Outliers : 0.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: -0.53 (0.30), residues: 802 helix: 0.52 (0.26), residues: 392 sheet: -0.34 (0.68), residues: 70 loop : -1.36 (0.34), residues: 340 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 97 time to evaluate : 0.866 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 98 average time/residue: 0.2494 time to fit residues: 31.9291 Evaluate side-chains 52 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 51 time to evaluate : 0.807 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.1105 time to fit residues: 1.2840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 43 optimal weight: 0.8980 chunk 24 optimal weight: 1.9990 chunk 64 optimal weight: 3.9990 chunk 53 optimal weight: 0.3980 chunk 21 optimal weight: 1.9990 chunk 78 optimal weight: 6.9990 chunk 84 optimal weight: 1.9990 chunk 69 optimal weight: 5.9990 chunk 77 optimal weight: 0.5980 chunk 26 optimal weight: 3.9990 chunk 62 optimal weight: 0.8980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 230 ASN H 459 HIS H 520 ASN ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8315 moved from start: 0.3513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.026 8161 Z= 0.224 Angle : 0.570 7.473 11353 Z= 0.308 Chirality : 0.040 0.130 1227 Planarity : 0.004 0.055 1218 Dihedral : 23.757 150.158 1567 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 11.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: 0.15 (0.31), residues: 802 helix: 1.18 (0.27), residues: 389 sheet: -0.79 (0.63), residues: 80 loop : -0.92 (0.35), residues: 333 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 79 time to evaluate : 0.830 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 79 average time/residue: 0.2297 time to fit residues: 24.5052 Evaluate side-chains 50 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 50 time to evaluate : 0.872 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.0877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 77 optimal weight: 3.9990 chunk 58 optimal weight: 0.9990 chunk 40 optimal weight: 1.9990 chunk 8 optimal weight: 0.9990 chunk 37 optimal weight: 3.9990 chunk 52 optimal weight: 1.9990 chunk 78 optimal weight: 3.9990 chunk 83 optimal weight: 4.9990 chunk 41 optimal weight: 2.9990 chunk 74 optimal weight: 1.9990 chunk 22 optimal weight: 0.8980 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 266 GLN H 520 ASN ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 6 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.4298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.033 8161 Z= 0.294 Angle : 0.621 7.582 11353 Z= 0.333 Chirality : 0.041 0.140 1227 Planarity : 0.004 0.051 1218 Dihedral : 23.974 149.512 1567 Min Nonbonded Distance : 1.791 Molprobity Statistics. All-atom Clashscore : 14.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer Outliers : 0.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: 0.44 (0.31), residues: 802 helix: 1.35 (0.27), residues: 386 sheet: -0.37 (0.64), residues: 77 loop : -0.74 (0.36), residues: 339 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 64 time to evaluate : 0.825 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 65 average time/residue: 0.2275 time to fit residues: 20.2313 Evaluate side-chains 52 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 51 time to evaluate : 0.751 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.0973 time to fit residues: 1.1167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 69 optimal weight: 0.9990 chunk 47 optimal weight: 2.9990 chunk 1 optimal weight: 0.5980 chunk 61 optimal weight: 0.9990 chunk 34 optimal weight: 0.9990 chunk 70 optimal weight: 3.9990 chunk 57 optimal weight: 0.9990 chunk 0 optimal weight: 2.9990 chunk 42 optimal weight: 0.0870 chunk 74 optimal weight: 0.7980 chunk 20 optimal weight: 0.5980 overall best weight: 0.6160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 347 GLN ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8361 moved from start: 0.4321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.019 8161 Z= 0.168 Angle : 0.533 7.158 11353 Z= 0.290 Chirality : 0.039 0.149 1227 Planarity : 0.003 0.055 1218 Dihedral : 23.816 147.339 1567 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 11.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: 0.74 (0.31), residues: 802 helix: 1.62 (0.27), residues: 389 sheet: -0.33 (0.62), residues: 78 loop : -0.62 (0.36), residues: 335 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 67 time to evaluate : 0.898 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 67 average time/residue: 0.2223 time to fit residues: 20.3645 Evaluate side-chains 51 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 51 time to evaluate : 0.906 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.1543 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 27 optimal weight: 2.9990 chunk 74 optimal weight: 1.9990 chunk 16 optimal weight: 3.9990 chunk 48 optimal weight: 2.9990 chunk 20 optimal weight: 2.9990 chunk 83 optimal weight: 4.9990 chunk 69 optimal weight: 3.9990 chunk 38 optimal weight: 1.9990 chunk 6 optimal weight: 3.9990 chunk 43 optimal weight: 0.0770 chunk 80 optimal weight: 2.9990 overall best weight: 2.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 19 HIS ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 303 ASN H 520 ASN ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 611 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 moved from start: 0.5206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.047 8161 Z= 0.398 Angle : 0.705 7.816 11353 Z= 0.374 Chirality : 0.043 0.137 1227 Planarity : 0.005 0.056 1218 Dihedral : 24.187 149.419 1567 Min Nonbonded Distance : 1.796 Molprobity Statistics. All-atom Clashscore : 18.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.23 % Favored : 93.77 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: 0.44 (0.30), residues: 802 helix: 1.40 (0.27), residues: 373 sheet: -0.86 (0.57), residues: 90 loop : -0.56 (0.35), residues: 339 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 56 time to evaluate : 0.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 56 average time/residue: 0.2236 time to fit residues: 17.6767 Evaluate side-chains 44 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 44 time to evaluate : 0.824 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.2442 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 9 optimal weight: 1.9990 chunk 47 optimal weight: 2.9990 chunk 60 optimal weight: 0.0030 chunk 70 optimal weight: 0.9980 chunk 46 optimal weight: 0.7980 chunk 82 optimal weight: 5.9990 chunk 51 optimal weight: 0.9990 chunk 50 optimal weight: 0.8980 chunk 38 optimal weight: 0.9980 chunk 33 optimal weight: 0.5980 chunk 49 optimal weight: 1.9990 overall best weight: 0.6590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 230 ASN H 303 ASN ** H 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 611 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 moved from start: 0.4975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.027 8161 Z= 0.178 Angle : 0.560 7.441 11353 Z= 0.304 Chirality : 0.040 0.137 1227 Planarity : 0.004 0.057 1218 Dihedral : 23.906 144.772 1567 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.31), residues: 802 helix: 1.63 (0.27), residues: 384 sheet: 0.20 (0.68), residues: 66 loop : -0.58 (0.36), residues: 352 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 65 time to evaluate : 0.716 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 65 average time/residue: 0.2235 time to fit residues: 20.4695 Evaluate side-chains 51 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 51 time to evaluate : 0.889 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.1371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 24 optimal weight: 0.5980 chunk 16 optimal weight: 4.9990 chunk 52 optimal weight: 0.8980 chunk 56 optimal weight: 0.8980 chunk 40 optimal weight: 0.6980 chunk 7 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 75 optimal weight: 4.9990 chunk 79 optimal weight: 5.9990 chunk 72 optimal weight: 0.9990 chunk 77 optimal weight: 0.7980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 611 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8401 moved from start: 0.5048 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.022 8161 Z= 0.192 Angle : 0.551 7.189 11353 Z= 0.299 Chirality : 0.039 0.136 1227 Planarity : 0.003 0.055 1218 Dihedral : 23.743 144.240 1567 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.99 % Favored : 94.01 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % 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: 0.99 (0.32), residues: 802 helix: 1.78 (0.27), residues: 379 sheet: -0.08 (0.64), residues: 77 loop : -0.39 (0.37), residues: 346 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 59 time to evaluate : 0.878 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 59 average time/residue: 0.2029 time to fit residues: 17.4461 Evaluate side-chains 50 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 50 time to evaluate : 0.904 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.1535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 79 optimal weight: 0.0870 chunk 46 optimal weight: 0.0980 chunk 33 optimal weight: 3.9990 chunk 60 optimal weight: 2.9990 chunk 23 optimal weight: 1.9990 chunk 69 optimal weight: 0.9980 chunk 73 optimal weight: 0.6980 chunk 76 optimal weight: 0.0270 chunk 50 optimal weight: 5.9990 chunk 81 optimal weight: 2.9990 chunk 49 optimal weight: 2.9990 overall best weight: 0.3816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 moved from start: 0.4949 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.026 8161 Z= 0.149 Angle : 0.527 6.948 11353 Z= 0.289 Chirality : 0.039 0.137 1227 Planarity : 0.003 0.053 1218 Dihedral : 23.533 142.517 1567 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.32), residues: 802 helix: 1.92 (0.28), residues: 384 sheet: 0.08 (0.65), residues: 77 loop : -0.30 (0.37), residues: 341 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 66 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 66 time to evaluate : 0.902 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 66 average time/residue: 0.2145 time to fit residues: 20.0082 Evaluate side-chains 53 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 53 time to evaluate : 0.896 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.0905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 38 optimal weight: 0.5980 chunk 56 optimal weight: 1.9990 chunk 85 optimal weight: 2.9990 chunk 78 optimal weight: 0.3980 chunk 68 optimal weight: 2.9990 chunk 7 optimal weight: 3.9990 chunk 52 optimal weight: 2.9990 chunk 41 optimal weight: 0.1980 chunk 54 optimal weight: 1.9990 chunk 72 optimal weight: 3.9990 chunk 20 optimal weight: 0.0570 overall best weight: 0.6500 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8374 moved from start: 0.5051 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.024 8161 Z= 0.175 Angle : 0.541 6.836 11353 Z= 0.295 Chirality : 0.039 0.143 1227 Planarity : 0.004 0.053 1218 Dihedral : 23.484 142.861 1567 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 12.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.86 % Favored : 94.14 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.32), residues: 802 helix: 1.97 (0.28), residues: 381 sheet: 0.11 (0.66), residues: 77 loop : -0.24 (0.37), residues: 344 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1604 Ramachandran restraints generated. 802 Oldfield, 0 Emsley, 802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 61 time to evaluate : 0.902 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 61 average time/residue: 0.1988 time to fit residues: 17.5566 Evaluate side-chains 51 residues out of total 669 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 51 time to evaluate : 0.887 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.0956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 62 optimal weight: 0.5980 chunk 10 optimal weight: 0.0980 chunk 18 optimal weight: 0.9980 chunk 68 optimal weight: 0.9990 chunk 28 optimal weight: 0.8980 chunk 70 optimal weight: 5.9990 chunk 8 optimal weight: 0.0970 chunk 12 optimal weight: 1.9990 chunk 59 optimal weight: 0.4980 chunk 3 optimal weight: 0.0070 chunk 49 optimal weight: 0.5980 overall best weight: 0.2596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 19 HIS ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 227 GLN ** H 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 570 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 = 0.3182 r_free = 0.3182 target = 0.058889 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2759 r_free = 0.2759 target = 0.044569 restraints weight = 41473.677| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.2800 r_free = 0.2800 target = 0.045827 restraints weight = 22864.542| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.2826 r_free = 0.2826 target = 0.046640 restraints weight = 15272.054| |-----------------------------------------------------------------------------| r_work (final): 0.2813 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.4975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.031 8161 Z= 0.140 Angle : 0.525 6.686 11353 Z= 0.284 Chirality : 0.038 0.135 1227 Planarity : 0.003 0.053 1218 Dihedral : 23.314 141.594 1567 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 10.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.34 (0.32), residues: 802 helix: 1.99 (0.28), residues: 386 sheet: 0.18 (0.65), residues: 77 loop : -0.19 (0.37), residues: 339 =============================================================================== Job complete usr+sys time: 1541.41 seconds wall clock time: 29 minutes 8.90 seconds (1748.90 seconds total)