Starting phenix.real_space_refine on Mon Sep 23 11:46:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8awt_15696/09_2024/8awt_15696.cif" } resolution = 3.0 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: 3 Type Number sf(0) Gaussians C 1190 2.51 5 N 340 2.21 5 O 380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 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: 1910 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 190 Classifications: {'peptide': 26} Link IDs: {'TRANS': 25} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'NH2': 1} Classifications: {'undetermined': 1} Restraints were copied for chains: C, B, E, D, G, F, I, H, J Time building chain proxies: 0.82, per 1000 atoms: 0.43 Number of scatterers: 1910 At special positions: 0 Unit cell: (67.5, 58.5, 43.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 380 8.00 N 340 7.00 C 1190 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=10, symmetry=0 Number of additional bonds: simple=10, symmetry=0 Coordination: Other bonds: Time building additional restraints: 0.99 Conformation dependent library (CDL) restraints added in 237.3 milliseconds 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 460 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 6 sheets defined 0.0% alpha, 42.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.30 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 13 through 18 removed outlier: 6.881A pdb=" N ASN A 14 " --> pdb=" O ALA C 13 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ASN C 14 " --> pdb=" O ALA E 13 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ASN E 14 " --> pdb=" O ALA G 13 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ASN G 14 " --> pdb=" O ALA I 13 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 21 through 22 removed outlier: 6.576A pdb=" N ASN A 21 " --> pdb=" O ASN C 22 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASN C 21 " --> pdb=" O ASN E 22 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ASN E 21 " --> pdb=" O ASN G 22 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ASN G 21 " --> pdb=" O ASN I 22 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 31 through 36 Processing sheet with id=AA4, first strand: chain 'B' and resid 13 through 18 removed outlier: 6.890A pdb=" N ASN B 14 " --> pdb=" O ALA D 13 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ASN D 14 " --> pdb=" O ALA F 13 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ASN F 14 " --> pdb=" O ALA H 13 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ASN H 14 " --> pdb=" O ALA J 13 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 21 through 22 removed outlier: 6.568A pdb=" N ASN B 21 " --> pdb=" O ASN D 22 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ASN D 21 " --> pdb=" O ASN F 22 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N ASN F 21 " --> pdb=" O ASN H 22 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ASN H 21 " --> pdb=" O ASN J 22 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 31 through 36 72 hydrogen bonds defined for protein. 216 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.44 Time building geometry restraints manager: 1.06 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.29: 310 1.29 - 1.35: 320 1.35 - 1.41: 220 1.41 - 1.48: 320 1.48 - 1.54: 760 Bond restraints: 1930 Sorted by residual: bond pdb=" CA VAL H 32 " pdb=" CB VAL H 32 " ideal model delta sigma weight residual 1.542 1.536 0.006 1.26e-02 6.30e+03 1.95e-01 bond pdb=" CA PHE A 15 " pdb=" CB PHE A 15 " ideal model delta sigma weight residual 1.535 1.527 0.008 2.02e-02 2.45e+03 1.64e-01 bond pdb=" CA PHE E 15 " pdb=" CB PHE E 15 " ideal model delta sigma weight residual 1.535 1.527 0.008 2.02e-02 2.45e+03 1.62e-01 bond pdb=" CA VAL B 32 " pdb=" CB VAL B 32 " ideal model delta sigma weight residual 1.542 1.537 0.005 1.26e-02 6.30e+03 1.61e-01 bond pdb=" CA VAL J 32 " pdb=" CB VAL J 32 " ideal model delta sigma weight residual 1.542 1.537 0.005 1.26e-02 6.30e+03 1.59e-01 ... (remaining 1925 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.60: 2210 0.60 - 1.21: 348 1.21 - 1.81: 42 1.81 - 2.41: 10 2.41 - 3.01: 10 Bond angle restraints: 2620 Sorted by residual: angle pdb=" C PHE D 23 " pdb=" N GLY D 24 " pdb=" CA GLY D 24 " ideal model delta sigma weight residual 122.38 120.63 1.75 1.08e+00 8.57e-01 2.62e+00 angle pdb=" C PHE F 23 " pdb=" N GLY F 24 " pdb=" CA GLY F 24 " ideal model delta sigma weight residual 122.38 120.67 1.71 1.08e+00 8.57e-01 2.52e+00 angle pdb=" C PHE C 23 " pdb=" N GLY C 24 " pdb=" CA GLY C 24 " ideal model delta sigma weight residual 122.38 120.67 1.71 1.08e+00 8.57e-01 2.50e+00 angle pdb=" C PHE G 23 " pdb=" N GLY G 24 " pdb=" CA GLY G 24 " ideal model delta sigma weight residual 122.38 120.67 1.71 1.08e+00 8.57e-01 2.50e+00 angle pdb=" C PHE I 23 " pdb=" N GLY I 24 " pdb=" CA GLY I 24 " ideal model delta sigma weight residual 122.38 120.68 1.70 1.08e+00 8.57e-01 2.46e+00 ... (remaining 2615 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.25: 930 8.25 - 16.50: 95 16.50 - 24.74: 15 24.74 - 32.99: 10 32.99 - 41.24: 10 Dihedral angle restraints: 1060 sinusoidal: 340 harmonic: 720 Sorted by residual: dihedral pdb=" N PHE B 15 " pdb=" CA PHE B 15 " pdb=" CB PHE B 15 " pdb=" CG PHE B 15 " ideal model delta sinusoidal sigma weight residual -180.00 -147.71 -32.29 3 1.50e+01 4.44e-03 5.31e+00 dihedral pdb=" N PHE D 15 " pdb=" CA PHE D 15 " pdb=" CB PHE D 15 " pdb=" CG PHE D 15 " ideal model delta sinusoidal sigma weight residual -180.00 -147.71 -32.29 3 1.50e+01 4.44e-03 5.31e+00 dihedral pdb=" N PHE J 15 " pdb=" CA PHE J 15 " pdb=" CB PHE J 15 " pdb=" CG PHE J 15 " ideal model delta sinusoidal sigma weight residual 180.00 -147.72 -32.28 3 1.50e+01 4.44e-03 5.30e+00 ... (remaining 1057 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 176 0.024 - 0.047: 98 0.047 - 0.071: 6 0.071 - 0.094: 0 0.094 - 0.118: 30 Chirality restraints: 310 Sorted by residual: chirality pdb=" CA ILE A 26 " pdb=" N ILE A 26 " pdb=" C ILE A 26 " pdb=" CB ILE A 26 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.48e-01 chirality pdb=" CA ILE C 26 " pdb=" N ILE C 26 " pdb=" C ILE C 26 " pdb=" CB ILE C 26 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.32e-01 chirality pdb=" CA ILE I 26 " pdb=" N ILE I 26 " pdb=" C ILE I 26 " pdb=" CB ILE I 26 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.32e-01 ... (remaining 307 not shown) Planarity restraints: 340 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE I 23 " 0.004 2.00e-02 2.50e+03 3.11e-03 1.69e-01 pdb=" CG PHE I 23 " -0.007 2.00e-02 2.50e+03 pdb=" CD1 PHE I 23 " 0.000 2.00e-02 2.50e+03 pdb=" CD2 PHE I 23 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE I 23 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE I 23 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHE I 23 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 23 " 0.004 2.00e-02 2.50e+03 3.10e-03 1.68e-01 pdb=" CG PHE D 23 " -0.007 2.00e-02 2.50e+03 pdb=" CD1 PHE D 23 " 0.001 2.00e-02 2.50e+03 pdb=" CD2 PHE D 23 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE D 23 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE D 23 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHE D 23 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE F 23 " 0.004 2.00e-02 2.50e+03 3.09e-03 1.67e-01 pdb=" CG PHE F 23 " -0.007 2.00e-02 2.50e+03 pdb=" CD1 PHE F 23 " 0.001 2.00e-02 2.50e+03 pdb=" CD2 PHE F 23 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE F 23 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE F 23 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHE F 23 " 0.002 2.00e-02 2.50e+03 ... (remaining 337 not shown) Histogram of nonbonded interaction distances: 2.67 - 3.12: 1353 3.12 - 3.56: 1726 3.56 - 4.01: 2618 4.01 - 4.45: 3512 4.45 - 4.90: 5711 Nonbonded interactions: 14920 Sorted by model distance: nonbonded pdb=" N ALA E 13 " pdb=" O ALA E 13 " model vdw 2.671 2.496 nonbonded pdb=" N ALA A 13 " pdb=" O ALA A 13 " model vdw 2.671 2.496 nonbonded pdb=" N ALA I 13 " pdb=" O ALA I 13 " model vdw 2.672 2.496 nonbonded pdb=" N ALA G 13 " pdb=" O ALA G 13 " model vdw 2.672 2.496 nonbonded pdb=" N ALA C 13 " pdb=" O ALA C 13 " model vdw 2.672 2.496 ... (remaining 14915 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' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' } 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: 1.150 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: 0.080 Check model and map are aligned: 0.010 Set scattering table: 0.020 Process input model: 9.560 Find NCS groups from input model: 0.090 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:11.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 22.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 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 : 0.003 0.011 1930 Z= 0.201 Angle : 0.471 3.013 2620 Z= 0.276 Chirality : 0.040 0.118 310 Planarity : 0.001 0.003 340 Dihedral : 9.301 41.237 600 Min Nonbonded Distance : 2.671 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 9.52 % Favored : 90.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.11 (0.21), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.13 (0.16), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS A 18 PHE 0.007 0.002 PHE H 23 TYR 0.001 0.000 TYR F 37 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 27 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 27 time to evaluate : 0.200 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 27 average time/residue: 0.2111 time to fit residues: 6.4457 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 16 optimal weight: 7.9990 chunk 15 optimal weight: 5.9990 chunk 8 optimal weight: 10.0000 chunk 5 optimal weight: 8.9990 chunk 10 optimal weight: 5.9990 chunk 6 optimal weight: 7.9990 chunk 9 optimal weight: 0.9990 chunk 11 optimal weight: 1.9990 chunk 18 optimal weight: 8.9990 chunk 12 optimal weight: 0.9990 chunk 19 optimal weight: 0.9980 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 ASN A 35 ASN C 21 ASN D 21 ASN E 35 ASN F 21 ASN H 21 ASN I 21 ASN J 21 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8289 moved from start: 0.1508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.015 1930 Z= 0.241 Angle : 0.510 6.152 2620 Z= 0.260 Chirality : 0.042 0.114 310 Planarity : 0.002 0.008 340 Dihedral : 4.344 13.079 260 Min Nonbonded Distance : 2.648 Molprobity Statistics. All-atom Clashscore : 1.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.83 % Favored : 99.17 % Rotamer: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % 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: -3.96 (0.25), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.01 (0.19), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS B 18 PHE 0.011 0.002 PHE G 23 TYR 0.003 0.001 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3 time to evaluate : 0.205 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 3 average time/residue: 0.2275 time to fit residues: 1.0554 Evaluate side-chains 1 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1 time to evaluate : 0.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 16 optimal weight: 7.9990 chunk 18 optimal weight: 8.9990 chunk 6 optimal weight: 10.0000 chunk 14 optimal weight: 6.9990 chunk 17 optimal weight: 3.9990 chunk 13 optimal weight: 4.9990 chunk 9 optimal weight: 1.9990 chunk 2 optimal weight: 0.8980 chunk 8 optimal weight: 5.9990 chunk 12 optimal weight: 1.9990 chunk 19 optimal weight: 2.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 moved from start: 0.1836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.016 1930 Z= 0.262 Angle : 0.492 4.632 2620 Z= 0.253 Chirality : 0.041 0.118 310 Planarity : 0.002 0.005 340 Dihedral : 4.402 12.348 260 Min Nonbonded Distance : 2.651 Molprobity Statistics. All-atom Clashscore : 1.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % 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: -3.88 (0.29), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.95 (0.22), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS E 18 PHE 0.012 0.002 PHE J 23 TYR 0.002 0.001 TYR C 37 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1 time to evaluate : 0.213 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 1 average time/residue: 0.2363 time to fit residues: 0.5964 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 9 optimal weight: 6.9990 chunk 17 optimal weight: 6.9990 chunk 5 optimal weight: 0.9980 chunk 16 optimal weight: 5.9990 chunk 10 optimal weight: 8.9990 chunk 0 optimal weight: 8.9990 chunk 14 optimal weight: 0.9990 chunk 7 optimal weight: 3.9990 chunk 13 optimal weight: 0.9980 chunk 4 optimal weight: 3.9990 chunk 6 optimal weight: 0.9980 overall best weight: 1.5984 ------------------------------------------------------------------------------- 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: 0.8277 moved from start: 0.1935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.011 1930 Z= 0.173 Angle : 0.433 4.212 2620 Z= 0.224 Chirality : 0.040 0.115 310 Planarity : 0.002 0.005 340 Dihedral : 4.012 11.883 260 Min Nonbonded Distance : 2.646 Molprobity Statistics. All-atom Clashscore : 0.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % 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: -3.84 (0.31), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.92 (0.24), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS D 18 PHE 0.008 0.001 PHE G 23 TYR 0.002 0.001 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2 time to evaluate : 0.188 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 2 average time/residue: 0.1941 time to fit residues: 0.7254 Evaluate side-chains 1 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1 time to evaluate : 0.195 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 17 optimal weight: 5.9990 chunk 3 optimal weight: 6.9990 chunk 11 optimal weight: 6.9990 chunk 4 optimal weight: 9.9990 chunk 19 optimal weight: 3.9990 chunk 16 optimal weight: 6.9990 chunk 8 optimal weight: 2.9990 chunk 1 optimal weight: 6.9990 chunk 6 optimal weight: 8.9990 chunk 10 optimal weight: 0.8980 chunk 18 optimal weight: 8.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 HIS D 18 HIS E 18 HIS G 18 HIS H 18 HIS J 18 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8332 moved from start: 0.2234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.029 1930 Z= 0.454 Angle : 0.559 6.375 2620 Z= 0.298 Chirality : 0.042 0.115 310 Planarity : 0.003 0.007 340 Dihedral : 4.740 13.260 260 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 0.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.08 (0.31), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.11 (0.23), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 18 PHE 0.016 0.003 PHE J 23 TYR 0.004 0.001 TYR G 37 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.173 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.2767 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 2 optimal weight: 7.9990 chunk 11 optimal weight: 0.9990 chunk 14 optimal weight: 8.9990 chunk 10 optimal weight: 2.9990 chunk 16 optimal weight: 6.9990 chunk 19 optimal weight: 1.9990 chunk 12 optimal weight: 2.9990 chunk 8 optimal weight: 7.9990 chunk 7 optimal weight: 1.9990 chunk 5 optimal weight: 5.9990 chunk 3 optimal weight: 0.9990 overall best weight: 1.7990 ------------------------------------------------------------------------------- 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: 0.8292 moved from start: 0.2273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.012 1930 Z= 0.194 Angle : 0.448 5.236 2620 Z= 0.231 Chirality : 0.040 0.115 310 Planarity : 0.002 0.004 340 Dihedral : 4.108 11.848 260 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Rotamer: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.01 (0.32), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.05 (0.25), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS D 18 PHE 0.009 0.002 PHE G 23 TYR 0.002 0.001 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1 time to evaluate : 0.173 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 1 average time/residue: 0.1945 time to fit residues: 0.5009 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 3 optimal weight: 6.9990 chunk 12 optimal weight: 8.9990 chunk 13 optimal weight: 0.9990 chunk 9 optimal weight: 0.7980 chunk 1 optimal weight: 6.9990 chunk 15 optimal weight: 6.9990 chunk 17 optimal weight: 1.9990 chunk 18 optimal weight: 7.9990 chunk 16 optimal weight: 0.9980 chunk 10 optimal weight: 8.9990 chunk 7 optimal weight: 5.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- 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: 0.8300 moved from start: 0.2293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.015 1930 Z= 0.233 Angle : 0.462 4.999 2620 Z= 0.242 Chirality : 0.040 0.116 310 Planarity : 0.002 0.005 340 Dihedral : 4.232 11.811 260 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Rotamer: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % 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: -4.00 (0.32), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.04 (0.25), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS J 18 PHE 0.010 0.002 PHE G 23 TYR 0.002 0.001 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.199 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3203 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 14 optimal weight: 10.0000 chunk 5 optimal weight: 8.9990 chunk 16 optimal weight: 7.9990 chunk 17 optimal weight: 0.4980 chunk 11 optimal weight: 6.9990 chunk 18 optimal weight: 0.9990 chunk 9 optimal weight: 5.9990 chunk 13 optimal weight: 0.9980 chunk 19 optimal weight: 4.9990 chunk 15 optimal weight: 1.9990 chunk 1 optimal weight: 0.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- 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: 0.8268 moved from start: 0.2375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.008 1930 Z= 0.120 Angle : 0.411 4.480 2620 Z= 0.211 Chirality : 0.040 0.113 310 Planarity : 0.001 0.004 340 Dihedral : 3.801 11.118 260 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 0.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % 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: -3.94 (0.33), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.00 (0.25), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS F 18 PHE 0.006 0.001 PHE G 23 TYR 0.001 0.000 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.214 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3347 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 12 optimal weight: 10.0000 chunk 9 optimal weight: 7.9990 chunk 16 optimal weight: 0.8980 chunk 4 optimal weight: 10.0000 chunk 14 optimal weight: 10.0000 chunk 2 optimal weight: 8.9990 chunk 15 optimal weight: 5.9990 chunk 6 optimal weight: 0.7980 chunk 13 optimal weight: 0.7980 chunk 0 optimal weight: 0.7980 chunk 11 optimal weight: 4.9990 overall best weight: 1.6582 ------------------------------------------------------------------------------- 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: 0.8283 moved from start: 0.2343 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.011 1930 Z= 0.179 Angle : 0.430 4.484 2620 Z= 0.225 Chirality : 0.040 0.115 310 Planarity : 0.001 0.004 340 Dihedral : 3.961 11.320 260 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % 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: -3.94 (0.32), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.00 (0.25), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 18 PHE 0.009 0.001 PHE G 23 TYR 0.002 0.000 TYR I 37 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.199 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3305 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 18 optimal weight: 10.0000 chunk 10 optimal weight: 10.0000 chunk 13 optimal weight: 6.9990 chunk 0 optimal weight: 8.9990 chunk 12 optimal weight: 8.9990 chunk 11 optimal weight: 2.9990 chunk 7 optimal weight: 0.7980 chunk 19 optimal weight: 0.6980 chunk 3 optimal weight: 1.9990 chunk 2 optimal weight: 7.9990 chunk 4 optimal weight: 5.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- 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: 0.8302 moved from start: 0.2325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.017 1930 Z= 0.270 Angle : 0.465 4.663 2620 Z= 0.247 Chirality : 0.040 0.117 310 Planarity : 0.002 0.005 340 Dihedral : 4.240 11.906 260 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % 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: -3.98 (0.32), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.03 (0.25), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS J 18 PHE 0.011 0.002 PHE G 23 TYR 0.003 0.001 TYR I 37 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 480 Ramachandran restraints generated. 240 Oldfield, 0 Emsley, 240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.212 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3280 Evaluate side-chains 0 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 0 time to evaluate : 0.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 20 random chunks: chunk 16 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 chunk 0 optimal weight: 8.9990 chunk 8 optimal weight: 10.0000 chunk 2 optimal weight: 7.9990 chunk 5 optimal weight: 6.9990 chunk 4 optimal weight: 3.9990 chunk 12 optimal weight: 2.9990 chunk 7 optimal weight: 2.9990 chunk 3 optimal weight: 0.9980 chunk 10 optimal weight: 9.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.083572 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2888 r_free = 0.2888 target = 0.060087 restraints weight = 2794.232| |-----------------------------------------------------------------------------| r_work (start): 0.2881 rms_B_bonded: 2.71 r_work: 0.2776 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.2655 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.2655 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.2346 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.024 1930 Z= 0.388 Angle : 0.514 4.892 2620 Z= 0.277 Chirality : 0.041 0.120 310 Planarity : 0.002 0.007 340 Dihedral : 4.553 12.640 260 Min Nonbonded Distance : 2.332 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 0.00 % Allowed : 7.62 % Favored : 92.38 % 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: -4.06 (0.32), residues: 240 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.09 (0.24), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.002 HIS J 18 PHE 0.015 0.003 PHE E 23 TYR 0.003 0.001 TYR I 37 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 830.49 seconds wall clock time: 20 minutes 34.60 seconds (1234.60 seconds total)