Starting phenix.real_space_refine on Mon Sep 23 11:31:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qn7_18509/09_2024/8qn7_18509.cif" } resolution = 2.7 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= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 5 5.16 5 C 920 2.51 5 N 255 2.21 5 O 275 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 1455 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 291 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 291 Classifications: {'peptide': 38} Link IDs: {'TRANS': 37} Restraints were copied for chains: C, B, E, D Time building chain proxies: 0.95, per 1000 atoms: 0.65 Number of scatterers: 1455 At special positions: 0 Unit cell: (82.584, 72.168, 29.76, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 5 16.00 O 275 8.00 N 255 7.00 C 920 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: 0.79 Conformation dependent library (CDL) restraints added in 173.0 milliseconds 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 320 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 0 helices and 0 sheets defined 0.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.29 Creating SS restraints... No hydrogen bonds defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.00 Time building geometry restraints manager: 0.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 355 1.33 - 1.45: 410 1.45 - 1.58: 710 1.58 - 1.70: 0 1.70 - 1.82: 10 Bond restraints: 1485 Sorted by residual: bond pdb=" CA SER B 8 " pdb=" CB SER B 8 " ideal model delta sigma weight residual 1.530 1.487 0.043 1.48e-02 4.57e+03 8.27e+00 bond pdb=" CA SER C 8 " pdb=" CB SER C 8 " ideal model delta sigma weight residual 1.530 1.487 0.042 1.48e-02 4.57e+03 8.22e+00 bond pdb=" CA SER A 8 " pdb=" CB SER A 8 " ideal model delta sigma weight residual 1.530 1.487 0.042 1.48e-02 4.57e+03 8.15e+00 bond pdb=" CA SER E 8 " pdb=" CB SER E 8 " ideal model delta sigma weight residual 1.530 1.487 0.042 1.48e-02 4.57e+03 8.15e+00 bond pdb=" CA SER D 8 " pdb=" CB SER D 8 " ideal model delta sigma weight residual 1.530 1.488 0.041 1.48e-02 4.57e+03 7.81e+00 ... (remaining 1480 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.08: 1213 1.08 - 2.17: 553 2.17 - 3.25: 146 3.25 - 4.33: 43 4.33 - 5.42: 30 Bond angle restraints: 1985 Sorted by residual: angle pdb=" CA HIS E 13 " pdb=" CB HIS E 13 " pdb=" CG HIS E 13 " ideal model delta sigma weight residual 113.80 118.98 -5.18 1.00e+00 1.00e+00 2.69e+01 angle pdb=" CA HIS A 13 " pdb=" CB HIS A 13 " pdb=" CG HIS A 13 " ideal model delta sigma weight residual 113.80 118.98 -5.18 1.00e+00 1.00e+00 2.68e+01 angle pdb=" CA HIS C 13 " pdb=" CB HIS C 13 " pdb=" CG HIS C 13 " ideal model delta sigma weight residual 113.80 118.97 -5.17 1.00e+00 1.00e+00 2.68e+01 angle pdb=" CA HIS B 13 " pdb=" CB HIS B 13 " pdb=" CG HIS B 13 " ideal model delta sigma weight residual 113.80 118.97 -5.17 1.00e+00 1.00e+00 2.68e+01 angle pdb=" CA HIS D 13 " pdb=" CB HIS D 13 " pdb=" CG HIS D 13 " ideal model delta sigma weight residual 113.80 118.96 -5.16 1.00e+00 1.00e+00 2.67e+01 ... (remaining 1980 not shown) Histogram of dihedral angle deviations from ideal: 0.04 - 11.62: 709 11.62 - 23.19: 76 23.19 - 34.77: 25 34.77 - 46.35: 15 46.35 - 57.93: 5 Dihedral angle restraints: 830 sinusoidal: 320 harmonic: 510 Sorted by residual: dihedral pdb=" CA GLU D 22 " pdb=" C GLU D 22 " pdb=" N ASP D 23 " pdb=" CA ASP D 23 " ideal model delta harmonic sigma weight residual -180.00 -163.98 -16.02 0 5.00e+00 4.00e-02 1.03e+01 dihedral pdb=" CA GLU E 22 " pdb=" C GLU E 22 " pdb=" N ASP E 23 " pdb=" CA ASP E 23 " ideal model delta harmonic sigma weight residual 180.00 -164.01 -15.99 0 5.00e+00 4.00e-02 1.02e+01 dihedral pdb=" CA GLU A 22 " pdb=" C GLU A 22 " pdb=" N ASP A 23 " pdb=" CA ASP A 23 " ideal model delta harmonic sigma weight residual -180.00 -164.01 -15.99 0 5.00e+00 4.00e-02 1.02e+01 ... (remaining 827 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.042: 60 0.042 - 0.082: 54 0.082 - 0.123: 61 0.123 - 0.163: 15 0.163 - 0.204: 10 Chirality restraints: 200 Sorted by residual: chirality pdb=" CA HIS B 14 " pdb=" N HIS B 14 " pdb=" C HIS B 14 " pdb=" CB HIS B 14 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" CA HIS E 14 " pdb=" N HIS E 14 " pdb=" C HIS E 14 " pdb=" CB HIS E 14 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.03e+00 chirality pdb=" CA HIS D 14 " pdb=" N HIS D 14 " pdb=" C HIS D 14 " pdb=" CB HIS D 14 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.03e+00 ... (remaining 197 not shown) Planarity restraints: 265 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY E 25 " -0.008 2.00e-02 2.50e+03 1.52e-02 2.30e+00 pdb=" C GLY E 25 " 0.026 2.00e-02 2.50e+03 pdb=" O GLY E 25 " -0.010 2.00e-02 2.50e+03 pdb=" N SER E 26 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY B 25 " -0.007 2.00e-02 2.50e+03 1.50e-02 2.26e+00 pdb=" C GLY B 25 " 0.026 2.00e-02 2.50e+03 pdb=" O GLY B 25 " -0.010 2.00e-02 2.50e+03 pdb=" N SER B 26 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY C 25 " 0.007 2.00e-02 2.50e+03 1.49e-02 2.23e+00 pdb=" C GLY C 25 " -0.026 2.00e-02 2.50e+03 pdb=" O GLY C 25 " 0.010 2.00e-02 2.50e+03 pdb=" N SER C 26 " 0.009 2.00e-02 2.50e+03 ... (remaining 262 not shown) Histogram of nonbonded interaction distances: 2.57 - 3.04: 779 3.04 - 3.50: 1239 3.50 - 3.97: 2210 3.97 - 4.43: 2481 4.43 - 4.90: 4512 Nonbonded interactions: 11221 Sorted by model distance: nonbonded pdb=" NZ LYS A 16 " pdb=" OE1 GLU B 11 " model vdw 2.570 3.120 nonbonded pdb=" OE1 GLU A 11 " pdb=" NZ LYS E 16 " model vdw 2.570 3.120 nonbonded pdb=" OE1 GLU C 11 " pdb=" NZ LYS D 16 " model vdw 2.570 3.120 nonbonded pdb=" N ALA B 30 " pdb=" O ALA B 30 " model vdw 2.652 2.496 nonbonded pdb=" N ALA C 30 " pdb=" O ALA C 30 " model vdw 2.653 2.496 ... (remaining 11216 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' } 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: 1.850 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: 0.070 Check model and map are aligned: 0.000 Set scattering table: 0.020 Process input model: 9.000 Find NCS groups from input model: 0.050 Set up NCS constraints: 0.000 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:13.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9066 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 : 0.010 0.043 1485 Z= 0.647 Angle : 1.434 5.419 1985 Z= 0.986 Chirality : 0.087 0.204 200 Planarity : 0.010 0.058 265 Dihedral : 13.541 57.925 510 Min Nonbonded Distance : 2.570 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 3.45 % Allowed : 0.00 % Favored : 96.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.22 (0.33), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.44 (0.25), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.006 HIS D 13 PHE 0.016 0.007 PHE A 19 TYR 0.006 0.003 TYR E 10 ARG 0.006 0.003 ARG B 5 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 51 time to evaluate : 0.165 Fit side-chains REVERT: C 3 GLU cc_start: 0.8908 (tt0) cc_final: 0.8218 (tm-30) REVERT: E 3 GLU cc_start: 0.8847 (tt0) cc_final: 0.8167 (tm-30) outliers start: 5 outliers final: 0 residues processed: 52 average time/residue: 1.2567 time to fit residues: 66.2007 Evaluate side-chains 40 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 40 time to evaluate : 0.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 12 optimal weight: 10.0000 chunk 11 optimal weight: 1.9990 chunk 6 optimal weight: 10.0000 chunk 3 optimal weight: 7.9990 chunk 7 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 8 optimal weight: 4.9990 chunk 13 optimal weight: 4.9990 chunk 9 optimal weight: 10.0000 chunk 14 optimal weight: 0.9990 chunk 10 optimal weight: 5.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 HIS B 14 HIS C 14 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9069 moved from start: 0.2456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.022 1485 Z= 0.204 Angle : 0.638 4.342 1985 Z= 0.336 Chirality : 0.051 0.112 200 Planarity : 0.002 0.017 265 Dihedral : 5.620 16.560 195 Min Nonbonded Distance : 2.696 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 0.69 % Allowed : 6.21 % Favored : 93.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.02 (0.37), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.29 (0.28), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.003 HIS C 13 PHE 0.008 0.002 PHE D 19 TYR 0.004 0.001 TYR A 10 ARG 0.002 0.000 ARG A 5 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 44 time to evaluate : 0.168 Fit side-chains REVERT: A 3 GLU cc_start: 0.8771 (tt0) cc_final: 0.8468 (mt-10) REVERT: C 3 GLU cc_start: 0.8928 (tt0) cc_final: 0.8695 (mt-10) REVERT: D 3 GLU cc_start: 0.8766 (tt0) cc_final: 0.8356 (mt-10) outliers start: 1 outliers final: 0 residues processed: 44 average time/residue: 1.4468 time to fit residues: 64.4198 Evaluate side-chains 44 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 44 time to evaluate : 0.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 13 optimal weight: 8.9990 chunk 10 optimal weight: 9.9990 chunk 7 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 6 optimal weight: 10.0000 chunk 9 optimal weight: 5.9990 chunk 14 optimal weight: 8.9990 chunk 12 optimal weight: 4.9990 chunk 3 optimal weight: 9.9990 chunk 8 optimal weight: 7.9990 chunk 0 optimal weight: 0.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9073 moved from start: 0.2864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.018 1485 Z= 0.186 Angle : 0.569 3.870 1985 Z= 0.298 Chirality : 0.050 0.116 200 Planarity : 0.002 0.016 265 Dihedral : 5.479 16.439 195 Min Nonbonded Distance : 2.692 Molprobity Statistics. All-atom Clashscore : 2.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.33 % Favored : 91.67 % Rotamer: Outliers : 0.69 % Allowed : 10.34 % Favored : 88.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.39), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.36 (0.30), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS C 13 PHE 0.008 0.001 PHE D 19 TYR 0.007 0.001 TYR C 10 ARG 0.001 0.000 ARG A 5 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 44 time to evaluate : 0.150 Fit side-chains REVERT: A 3 GLU cc_start: 0.8749 (tt0) cc_final: 0.8389 (mt-10) outliers start: 1 outliers final: 0 residues processed: 44 average time/residue: 1.5041 time to fit residues: 66.9502 Evaluate side-chains 43 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 43 time to evaluate : 0.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 10 optimal weight: 9.9990 chunk 5 optimal weight: 8.9990 chunk 12 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 7 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 3 optimal weight: 10.0000 chunk 4 optimal weight: 4.9990 chunk 2 optimal weight: 1.9990 chunk 8 optimal weight: 7.9990 chunk 14 optimal weight: 5.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9072 moved from start: 0.2872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.016 1485 Z= 0.176 Angle : 0.544 3.806 1985 Z= 0.284 Chirality : 0.050 0.117 200 Planarity : 0.002 0.015 265 Dihedral : 5.365 16.464 195 Min Nonbonded Distance : 2.688 Molprobity Statistics. All-atom Clashscore : 2.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.22 % Favored : 92.78 % Rotamer: Outliers : 1.38 % Allowed : 11.72 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.12 (0.40), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.37 (0.31), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS C 13 PHE 0.008 0.001 PHE D 19 TYR 0.005 0.001 TYR E 10 ARG 0.001 0.000 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 0.170 Fit side-chains REVERT: A 3 GLU cc_start: 0.8774 (tt0) cc_final: 0.8393 (mt-10) outliers start: 2 outliers final: 0 residues processed: 44 average time/residue: 1.5073 time to fit residues: 67.1481 Evaluate side-chains 43 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 43 time to evaluate : 0.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 12 optimal weight: 7.9990 chunk 6 optimal weight: 10.0000 chunk 1 optimal weight: 8.9990 chunk 4 optimal weight: 0.9990 chunk 7 optimal weight: 9.9990 chunk 13 optimal weight: 1.9990 chunk 8 optimal weight: 6.9990 chunk 10 optimal weight: 2.9990 chunk 14 optimal weight: 10.0000 chunk 9 optimal weight: 6.9990 chunk 5 optimal weight: 0.6980 overall best weight: 2.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 HIS B 6 HIS E 6 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9067 moved from start: 0.3079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.014 1485 Z= 0.153 Angle : 0.507 3.483 1985 Z= 0.267 Chirality : 0.049 0.118 200 Planarity : 0.002 0.013 265 Dihedral : 5.201 16.315 195 Min Nonbonded Distance : 2.686 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 2.76 % Allowed : 11.03 % Favored : 86.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.41), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.36 (0.32), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS C 13 PHE 0.007 0.001 PHE A 19 TYR 0.005 0.001 TYR E 10 ARG 0.001 0.000 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 44 time to evaluate : 0.172 Fit side-chains outliers start: 4 outliers final: 0 residues processed: 48 average time/residue: 1.5324 time to fit residues: 74.3793 Evaluate side-chains 43 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 43 time to evaluate : 0.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 8 optimal weight: 9.9990 chunk 4 optimal weight: 8.9990 chunk 2 optimal weight: 9.9990 chunk 9 optimal weight: 6.9990 chunk 7 optimal weight: 10.0000 chunk 1 optimal weight: 2.9990 chunk 11 optimal weight: 0.9990 chunk 13 optimal weight: 1.9990 chunk 12 optimal weight: 7.9990 chunk 5 optimal weight: 1.9990 chunk 10 optimal weight: 3.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9065 moved from start: 0.3208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.012 1485 Z= 0.136 Angle : 0.486 3.377 1985 Z= 0.256 Chirality : 0.049 0.119 200 Planarity : 0.001 0.009 265 Dihedral : 5.048 16.138 195 Min Nonbonded Distance : 2.686 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 3.45 % Allowed : 9.66 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.12 (0.42), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.37 (0.32), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS C 13 PHE 0.007 0.001 PHE A 19 TYR 0.005 0.001 TYR B 10 ARG 0.001 0.000 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 42 time to evaluate : 0.157 Fit side-chains outliers start: 5 outliers final: 0 residues processed: 46 average time/residue: 1.6247 time to fit residues: 75.5207 Evaluate side-chains 42 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 42 time to evaluate : 0.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 4 optimal weight: 8.9990 chunk 12 optimal weight: 0.5980 chunk 13 optimal weight: 8.9990 chunk 8 optimal weight: 9.9990 chunk 14 optimal weight: 8.9990 chunk 6 optimal weight: 10.0000 chunk 9 optimal weight: 5.9990 chunk 11 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 7 optimal weight: 8.9990 chunk 3 optimal weight: 7.9990 overall best weight: 3.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9083 moved from start: 0.3218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.019 1485 Z= 0.211 Angle : 0.582 4.063 1985 Z= 0.303 Chirality : 0.050 0.117 200 Planarity : 0.002 0.017 265 Dihedral : 5.301 16.806 195 Min Nonbonded Distance : 2.686 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 4.14 % Allowed : 9.66 % Favored : 86.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.23 (0.41), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.45 (0.31), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS C 13 PHE 0.009 0.001 PHE D 19 TYR 0.005 0.001 TYR B 10 ARG 0.001 0.000 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 43 time to evaluate : 0.162 Fit side-chains outliers start: 6 outliers final: 2 residues processed: 48 average time/residue: 1.7050 time to fit residues: 82.7255 Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 0.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 22 GLU Chi-restraints excluded: chain E residue 22 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 10 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 3 optimal weight: 8.9990 chunk 11 optimal weight: 10.0000 chunk 4 optimal weight: 0.9980 chunk 12 optimal weight: 4.9990 chunk 2 optimal weight: 7.9990 chunk 0 optimal weight: 0.9990 chunk 8 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 chunk 9 optimal weight: 0.8980 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9047 moved from start: 0.3329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.008 1485 Z= 0.097 Angle : 0.433 3.057 1985 Z= 0.231 Chirality : 0.049 0.119 200 Planarity : 0.001 0.007 265 Dihedral : 4.817 15.606 195 Min Nonbonded Distance : 2.686 Molprobity Statistics. All-atom Clashscore : 2.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.11 % Favored : 93.89 % Rotamer: Outliers : 1.38 % Allowed : 13.10 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.23 (0.42), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.45 (0.32), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 13 PHE 0.005 0.001 PHE D 19 TYR 0.006 0.001 TYR E 10 ARG 0.001 0.000 ARG B 5 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 0.173 Fit side-chains outliers start: 2 outliers final: 0 residues processed: 45 average time/residue: 1.5233 time to fit residues: 69.2936 Evaluate side-chains 41 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 41 time to evaluate : 0.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 9 optimal weight: 6.9990 chunk 8 optimal weight: 9.9990 chunk 5 optimal weight: 10.0000 chunk 14 optimal weight: 6.9990 chunk 0 optimal weight: 10.0000 chunk 2 optimal weight: 0.9990 chunk 1 optimal weight: 9.9990 chunk 3 optimal weight: 4.9990 chunk 12 optimal weight: 5.9990 chunk 6 optimal weight: 3.9990 chunk 7 optimal weight: 7.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9086 moved from start: 0.3266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.022 1485 Z= 0.245 Angle : 0.610 4.183 1985 Z= 0.319 Chirality : 0.051 0.117 200 Planarity : 0.002 0.020 265 Dihedral : 5.311 16.812 195 Min Nonbonded Distance : 2.679 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 2.76 % Allowed : 11.72 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.37 (0.41), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.56 (0.31), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS C 13 PHE 0.011 0.002 PHE E 19 TYR 0.004 0.001 TYR C 10 ARG 0.001 0.000 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 42 time to evaluate : 0.162 Fit side-chains outliers start: 4 outliers final: 2 residues processed: 46 average time/residue: 1.5151 time to fit residues: 70.4156 Evaluate side-chains 44 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 42 time to evaluate : 0.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 22 GLU Chi-restraints excluded: chain D residue 22 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 0 optimal weight: 10.0000 chunk 1 optimal weight: 5.9990 chunk 14 optimal weight: 10.0000 chunk 2 optimal weight: 6.9990 chunk 5 optimal weight: 1.9990 chunk 10 optimal weight: 0.0030 chunk 12 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 3 optimal weight: 4.9990 chunk 8 optimal weight: 7.9990 chunk 6 optimal weight: 10.0000 overall best weight: 2.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9065 moved from start: 0.3294 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.012 1485 Z= 0.146 Angle : 0.501 3.534 1985 Z= 0.264 Chirality : 0.049 0.118 200 Planarity : 0.002 0.011 265 Dihedral : 5.041 16.397 195 Min Nonbonded Distance : 2.687 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 2.07 % Allowed : 12.41 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.34 (0.41), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.54 (0.31), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS C 13 PHE 0.008 0.001 PHE D 19 TYR 0.005 0.001 TYR E 10 ARG 0.001 0.000 ARG E 5 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 360 Ramachandran restraints generated. 180 Oldfield, 0 Emsley, 180 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 42 time to evaluate : 0.131 Fit side-chains outliers start: 3 outliers final: 0 residues processed: 45 average time/residue: 1.5474 time to fit residues: 70.3767 Evaluate side-chains 42 residues out of total 145 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 42 time to evaluate : 0.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 15 random chunks: chunk 2 optimal weight: 10.0000 chunk 7 optimal weight: 5.9990 chunk 6 optimal weight: 7.9990 chunk 8 optimal weight: 4.9990 chunk 4 optimal weight: 8.9990 chunk 5 optimal weight: 0.8980 chunk 12 optimal weight: 5.9990 chunk 3 optimal weight: 9.9990 chunk 0 optimal weight: 0.9980 chunk 11 optimal weight: 0.9980 chunk 14 optimal weight: 2.9990 overall best weight: 2.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.138071 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.120728 restraints weight = 1523.159| |-----------------------------------------------------------------------------| r_work (start): 0.3723 rms_B_bonded: 2.16 r_work: 0.3598 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3469 rms_B_bonded: 3.99 restraints_weight: 0.2500 r_work (final): 0.3469 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8979 moved from start: 0.3270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.011 1485 Z= 0.126 Angle : 0.471 3.402 1985 Z= 0.250 Chirality : 0.049 0.119 200 Planarity : 0.001 0.010 265 Dihedral : 4.918 15.899 195 Min Nonbonded Distance : 2.687 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 1.38 % Allowed : 13.10 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.36 (0.41), residues: 180 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.55 (0.31), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS C 13 PHE 0.006 0.001 PHE D 19 TYR 0.005 0.001 TYR E 10 ARG 0.001 0.000 ARG E 5 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1520.34 seconds wall clock time: 31 minutes 20.60 seconds (1880.60 seconds total)