Starting phenix.real_space_refine on Thu Mar 6 08:13:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.cif Found real_map, /net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.map" model { file = "/net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8a04_15047/03_2025/8a04_15047.cif" } resolution = 3.2 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= 0.001 sd= 0.016 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 15 5.16 5 C 3495 2.51 5 N 885 2.21 5 O 1116 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 5511 Number of models: 1 Model: "" Number of chains: 3 Chain: "I" Number of atoms: 1837 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1837 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 5, 'TRANS': 233} Chain: "H" Number of atoms: 1837 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1837 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 5, 'TRANS': 233} Chain: "G" Number of atoms: 1837 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1837 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 5, 'TRANS': 233} Time building chain proxies: 3.91, per 1000 atoms: 0.71 Number of scatterers: 5511 At special positions: 0 Unit cell: (96.72, 95.48, 66.96, 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 15 16.00 O 1116 8.00 N 885 7.00 C 3495 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: 1.14 Conformation dependent library (CDL) restraints added in 620.3 milliseconds 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1356 Finding SS restraints... Secondary structure from input PDB file: 9 helices and 18 sheets defined 10.7% alpha, 38.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.78 Creating SS restraints... Processing helix chain 'I' and resid 31 through 35 removed outlier: 3.711A pdb=" N LEU I 35 " --> pdb=" O LEU I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 60 through 66 Processing helix chain 'I' and resid 178 through 190 removed outlier: 3.855A pdb=" N ILE I 189 " --> pdb=" O LEU I 185 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP I 190 " --> pdb=" O SER I 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 31 through 35 removed outlier: 3.546A pdb=" N LEU H 35 " --> pdb=" O LEU H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 60 through 66 Processing helix chain 'H' and resid 178 through 190 removed outlier: 3.934A pdb=" N ILE H 189 " --> pdb=" O LEU H 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 31 through 35 removed outlier: 3.529A pdb=" N LEU G 35 " --> pdb=" O LEU G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 60 through 68 removed outlier: 3.507A pdb=" N SER G 67 " --> pdb=" O PHE G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 178 through 190 removed outlier: 3.557A pdb=" N ILE G 189 " --> pdb=" O LEU G 185 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'I' and resid 2 through 7 removed outlier: 5.766A pdb=" N LYS I 2 " --> pdb=" O GLY I 119 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N GLY I 119 " --> pdb=" O LYS I 2 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA I 4 " --> pdb=" O LEU I 117 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'I' and resid 15 through 17 removed outlier: 6.981A pdb=" N ILE I 40 " --> pdb=" O ASN I 56 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ASN I 56 " --> pdb=" O ILE I 40 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ILE I 42 " --> pdb=" O LEU I 54 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'I' and resid 93 through 94 removed outlier: 5.602A pdb=" N SER I 93 " --> pdb=" O THR I 126 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'I' and resid 128 through 137 removed outlier: 5.314A pdb=" N ASN I 230 " --> pdb=" O THR I 157 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU I 153 " --> pdb=" O ARG I 234 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'I' and resid 143 through 146 removed outlier: 3.505A pdb=" N GLY I 218 " --> pdb=" O GLN I 168 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'I' and resid 194 through 195 Processing sheet with id=AA7, first strand: chain 'H' and resid 2 through 7 removed outlier: 5.522A pdb=" N LYS H 2 " --> pdb=" O GLY H 119 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N GLY H 119 " --> pdb=" O LYS H 2 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA H 4 " --> pdb=" O LEU H 117 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 15 through 17 removed outlier: 7.189A pdb=" N ILE H 40 " --> pdb=" O ASN H 56 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASN H 56 " --> pdb=" O ILE H 40 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N ILE H 42 " --> pdb=" O LEU H 54 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 93 through 94 removed outlier: 5.604A pdb=" N SER H 93 " --> pdb=" O THR H 126 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'H' and resid 128 through 137 removed outlier: 5.435A pdb=" N ASN H 230 " --> pdb=" O THR H 157 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU H 153 " --> pdb=" O ARG H 234 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 143 through 146 Processing sheet with id=AB3, first strand: chain 'H' and resid 194 through 195 Processing sheet with id=AB4, first strand: chain 'G' and resid 2 through 7 removed outlier: 5.975A pdb=" N LYS G 2 " --> pdb=" O GLY G 119 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLY G 119 " --> pdb=" O LYS G 2 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA G 4 " --> pdb=" O LEU G 117 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 15 through 17 removed outlier: 3.621A pdb=" N SER G 101 " --> pdb=" O GLU G 45 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N ILE G 40 " --> pdb=" O ASN G 56 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASN G 56 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ILE G 42 " --> pdb=" O LEU G 54 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'G' and resid 93 through 94 removed outlier: 5.135A pdb=" N SER G 93 " --> pdb=" O THR G 126 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'G' and resid 128 through 137 removed outlier: 5.144A pdb=" N ASN G 230 " --> pdb=" O THR G 157 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU G 153 " --> pdb=" O ARG G 234 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N LEU G 236 " --> pdb=" O PHE G 151 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N PHE G 151 " --> pdb=" O LEU G 236 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 143 through 147 removed outlier: 6.525A pdb=" N GLN G 168 " --> pdb=" O VAL G 217 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ILE G 219 " --> pdb=" O SER G 166 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N SER G 166 " --> pdb=" O ILE G 219 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N ILE G 221 " --> pdb=" O ASP G 164 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ASP G 164 " --> pdb=" O ILE G 221 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N LYS G 223 " --> pdb=" O VAL G 162 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N VAL G 162 " --> pdb=" O LYS G 223 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 194 through 195 221 hydrogen bonds defined for protein. 585 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: 1.49 Time building geometry restraints manager: 1.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1818 1.34 - 1.46: 914 1.46 - 1.57: 2815 1.57 - 1.69: 0 1.69 - 1.80: 24 Bond restraints: 5571 Sorted by residual: bond pdb=" N GLY I 92 " pdb=" CA GLY I 92 " ideal model delta sigma weight residual 1.458 1.447 0.011 9.20e-03 1.18e+04 1.31e+00 bond pdb=" C LYS G 11 " pdb=" N SER G 12 " ideal model delta sigma weight residual 1.335 1.305 0.029 3.04e-02 1.08e+03 9.20e-01 bond pdb=" CB GLU G 220 " pdb=" CG GLU G 220 " ideal model delta sigma weight residual 1.520 1.494 0.026 3.00e-02 1.11e+03 7.49e-01 bond pdb=" CA GLU G 220 " pdb=" C GLU G 220 " ideal model delta sigma weight residual 1.522 1.512 0.010 1.20e-02 6.94e+03 6.46e-01 bond pdb=" CG GLU I 100 " pdb=" CD GLU I 100 " ideal model delta sigma weight residual 1.516 1.497 0.019 2.50e-02 1.60e+03 5.74e-01 ... (remaining 5566 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.92: 6807 0.92 - 1.83: 611 1.83 - 2.75: 91 2.75 - 3.66: 28 3.66 - 4.58: 11 Bond angle restraints: 7548 Sorted by residual: angle pdb=" N GLY G 49 " pdb=" CA GLY G 49 " pdb=" C GLY G 49 " ideal model delta sigma weight residual 111.36 115.41 -4.05 1.17e+00 7.31e-01 1.20e+01 angle pdb=" C VAL H 202 " pdb=" N GLN H 203 " pdb=" CA GLN H 203 " ideal model delta sigma weight residual 120.68 125.26 -4.58 1.70e+00 3.46e-01 7.25e+00 angle pdb=" N ASP I 98 " pdb=" CA ASP I 98 " pdb=" C ASP I 98 " ideal model delta sigma weight residual 111.71 114.29 -2.58 1.15e+00 7.56e-01 5.03e+00 angle pdb=" C ASN G 48 " pdb=" N GLY G 49 " pdb=" CA GLY G 49 " ideal model delta sigma weight residual 119.92 121.96 -2.04 9.60e-01 1.09e+00 4.53e+00 angle pdb=" C GLY G 49 " pdb=" N SER G 50 " pdb=" CA SER G 50 " ideal model delta sigma weight residual 121.54 125.55 -4.01 1.91e+00 2.74e-01 4.40e+00 ... (remaining 7543 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.81: 3091 17.81 - 35.62: 260 35.62 - 53.43: 47 53.43 - 71.25: 17 71.25 - 89.06: 5 Dihedral angle restraints: 3420 sinusoidal: 1329 harmonic: 2091 Sorted by residual: dihedral pdb=" CA ALA I 97 " pdb=" C ALA I 97 " pdb=" N ASP I 98 " pdb=" CA ASP I 98 " ideal model delta harmonic sigma weight residual -180.00 -163.55 -16.45 0 5.00e+00 4.00e-02 1.08e+01 dihedral pdb=" CA ASP G 108 " pdb=" CB ASP G 108 " pdb=" CG ASP G 108 " pdb=" OD1 ASP G 108 " ideal model delta sinusoidal sigma weight residual -30.00 -83.06 53.06 1 2.00e+01 2.50e-03 9.58e+00 dihedral pdb=" CA ARG I 114 " pdb=" CB ARG I 114 " pdb=" CG ARG I 114 " pdb=" CD ARG I 114 " ideal model delta sinusoidal sigma weight residual -60.00 -116.58 56.58 3 1.50e+01 4.44e-03 9.41e+00 ... (remaining 3417 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 556 0.031 - 0.061: 214 0.061 - 0.092: 76 0.092 - 0.122: 69 0.122 - 0.153: 21 Chirality restraints: 936 Sorted by residual: chirality pdb=" CA ILE H 155 " pdb=" N ILE H 155 " pdb=" C ILE H 155 " pdb=" CB ILE H 155 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.86e-01 chirality pdb=" CA ILE I 42 " pdb=" N ILE I 42 " pdb=" C ILE I 42 " pdb=" CB ILE I 42 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.79e-01 chirality pdb=" CA ILE H 42 " pdb=" N ILE H 42 " pdb=" C ILE H 42 " pdb=" CB ILE H 42 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.37e-01 ... (remaining 933 not shown) Planarity restraints: 960 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU H 178 " -0.017 5.00e-02 4.00e+02 2.54e-02 1.03e+00 pdb=" N PRO H 179 " 0.044 5.00e-02 4.00e+02 pdb=" CA PRO H 179 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO H 179 " -0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU G 178 " 0.016 5.00e-02 4.00e+02 2.43e-02 9.48e-01 pdb=" N PRO G 179 " -0.042 5.00e-02 4.00e+02 pdb=" CA PRO G 179 " 0.012 5.00e-02 4.00e+02 pdb=" CD PRO G 179 " 0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP H 190 " 0.015 5.00e-02 4.00e+02 2.27e-02 8.25e-01 pdb=" N PRO H 191 " -0.039 5.00e-02 4.00e+02 pdb=" CA PRO H 191 " 0.012 5.00e-02 4.00e+02 pdb=" CD PRO H 191 " 0.013 5.00e-02 4.00e+02 ... (remaining 957 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 67 2.67 - 3.23: 4716 3.23 - 3.79: 7425 3.79 - 4.34: 10788 4.34 - 4.90: 19056 Nonbonded interactions: 42052 Sorted by model distance: nonbonded pdb=" OD2 ASP H 159 " pdb=" OG SER H 227 " model vdw 2.113 3.040 nonbonded pdb=" OD2 ASP G 190 " pdb=" NE2 GLN G 193 " model vdw 2.305 3.120 nonbonded pdb=" OD1 ASP H 159 " pdb=" N ASP H 160 " model vdw 2.346 3.120 nonbonded pdb=" OD1 ASN G 128 " pdb=" OG1 THR G 238 " model vdw 2.379 3.040 nonbonded pdb=" OD1 ASP H 77 " pdb=" N ALA H 78 " model vdw 2.385 3.120 ... (remaining 42047 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: 0.02 Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' } 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: 0.530 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: 0.210 Check model and map are aligned: 0.040 Set scattering table: 0.060 Process input model: 16.660 Find NCS groups from input model: 0.180 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 20.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 5571 Z= 0.245 Angle : 0.599 4.576 7548 Z= 0.346 Chirality : 0.048 0.153 936 Planarity : 0.003 0.025 960 Dihedral : 14.528 89.057 2064 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 0.00 % Allowed : 0.16 % Favored : 99.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.31), residues: 711 helix: 0.46 (0.68), residues: 66 sheet: 0.50 (0.33), residues: 261 loop : -1.10 (0.30), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS H 118 PHE 0.012 0.001 PHE H 231 TYR 0.013 0.001 TYR G 43 ARG 0.005 0.001 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 108 time to evaluate : 0.590 Fit side-chains revert: symmetry clash REVERT: I 53 ILE cc_start: 0.8893 (mp) cc_final: 0.8544 (tp) outliers start: 0 outliers final: 0 residues processed: 108 average time/residue: 0.1556 time to fit residues: 22.3998 Evaluate side-chains 74 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 74 time to evaluate : 0.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 58 optimal weight: 8.9990 chunk 52 optimal weight: 0.9980 chunk 29 optimal weight: 6.9990 chunk 17 optimal weight: 0.8980 chunk 35 optimal weight: 3.9990 chunk 27 optimal weight: 7.9990 chunk 54 optimal weight: 10.0000 chunk 20 optimal weight: 0.9990 chunk 32 optimal weight: 10.0000 chunk 40 optimal weight: 2.9990 chunk 62 optimal weight: 7.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 80 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.118007 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.106447 restraints weight = 7201.757| |-----------------------------------------------------------------------------| r_work (start): 0.3125 rms_B_bonded: 1.67 r_work: 0.3043 rms_B_bonded: 2.05 restraints_weight: 0.5000 r_work: 0.2929 rms_B_bonded: 3.58 restraints_weight: 0.2500 r_work (final): 0.2929 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 0.0843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 5571 Z= 0.202 Angle : 0.511 4.548 7548 Z= 0.282 Chirality : 0.047 0.146 936 Planarity : 0.003 0.026 960 Dihedral : 4.105 15.253 750 Min Nonbonded Distance : 2.615 Molprobity Statistics. All-atom Clashscore : 3.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 1.11 % Allowed : 7.14 % Favored : 91.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.32), residues: 711 helix: 0.99 (0.69), residues: 63 sheet: 0.77 (0.30), residues: 306 loop : -1.20 (0.32), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS H 118 PHE 0.011 0.001 PHE I 231 TYR 0.013 0.001 TYR G 43 ARG 0.003 0.000 ARG H 187 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 80 time to evaluate : 0.654 Fit side-chains REVERT: H 114 ARG cc_start: 0.8126 (ttp80) cc_final: 0.7375 (ttp80) REVERT: G 208 ARG cc_start: 0.8803 (mmt-90) cc_final: 0.8572 (mmt90) outliers start: 7 outliers final: 7 residues processed: 85 average time/residue: 0.1627 time to fit residues: 18.6174 Evaluate side-chains 81 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 74 time to evaluate : 0.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 230 ASN Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 25 optimal weight: 5.9990 chunk 28 optimal weight: 0.8980 chunk 14 optimal weight: 4.9990 chunk 42 optimal weight: 10.0000 chunk 17 optimal weight: 7.9990 chunk 36 optimal weight: 6.9990 chunk 3 optimal weight: 20.0000 chunk 33 optimal weight: 1.9990 chunk 59 optimal weight: 7.9990 chunk 41 optimal weight: 5.9990 chunk 12 optimal weight: 1.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 75 GLN I 80 ASN I 225 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.116913 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3093 r_free = 0.3093 target = 0.104568 restraints weight = 7197.297| |-----------------------------------------------------------------------------| r_work (start): 0.3094 rms_B_bonded: 1.82 r_work: 0.3005 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.2883 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.1086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 5571 Z= 0.295 Angle : 0.545 4.391 7548 Z= 0.298 Chirality : 0.048 0.152 936 Planarity : 0.003 0.027 960 Dihedral : 4.291 15.439 750 Min Nonbonded Distance : 2.607 Molprobity Statistics. All-atom Clashscore : 2.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 1.43 % Allowed : 11.90 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.30 (0.31), residues: 711 helix: 0.75 (0.69), residues: 63 sheet: 0.68 (0.30), residues: 306 loop : -1.23 (0.31), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS H 118 PHE 0.013 0.001 PHE H 231 TYR 0.017 0.001 TYR G 43 ARG 0.003 0.000 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 81 time to evaluate : 0.669 Fit side-chains REVERT: H 114 ARG cc_start: 0.8158 (ttp80) cc_final: 0.7371 (ttp80) REVERT: G 208 ARG cc_start: 0.8817 (mmt-90) cc_final: 0.8572 (mmt90) outliers start: 9 outliers final: 8 residues processed: 88 average time/residue: 0.1636 time to fit residues: 19.3576 Evaluate side-chains 78 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 70 time to evaluate : 0.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 230 ASN Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 21 optimal weight: 3.9990 chunk 52 optimal weight: 3.9990 chunk 30 optimal weight: 0.9990 chunk 37 optimal weight: 0.0030 chunk 53 optimal weight: 10.0000 chunk 66 optimal weight: 10.0000 chunk 56 optimal weight: 6.9990 chunk 40 optimal weight: 0.9990 chunk 7 optimal weight: 8.9990 chunk 43 optimal weight: 3.9990 chunk 13 optimal weight: 8.9990 overall best weight: 1.9998 ------------------------------------------------------------------------------- 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 = 0.3270 r_free = 0.3270 target = 0.118199 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.105705 restraints weight = 7255.993| |-----------------------------------------------------------------------------| r_work (start): 0.3113 rms_B_bonded: 1.84 r_work: 0.3025 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.2902 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.2902 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8336 moved from start: 0.1197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 5571 Z= 0.199 Angle : 0.487 4.229 7548 Z= 0.270 Chirality : 0.047 0.140 936 Planarity : 0.003 0.028 960 Dihedral : 4.047 15.130 750 Min Nonbonded Distance : 2.617 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 1.43 % Allowed : 13.33 % Favored : 85.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.31), residues: 711 helix: 0.93 (0.70), residues: 63 sheet: 0.76 (0.30), residues: 306 loop : -1.17 (0.31), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS H 118 PHE 0.010 0.001 PHE H 231 TYR 0.013 0.001 TYR G 43 ARG 0.002 0.000 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 74 time to evaluate : 0.605 Fit side-chains REVERT: H 114 ARG cc_start: 0.8158 (ttp80) cc_final: 0.7412 (ttp80) REVERT: G 208 ARG cc_start: 0.8812 (mmt-90) cc_final: 0.8570 (mmt90) outliers start: 9 outliers final: 8 residues processed: 82 average time/residue: 0.1584 time to fit residues: 17.7416 Evaluate side-chains 84 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 76 time to evaluate : 0.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 230 ASN Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 42 ILE Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 23 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 64 optimal weight: 3.9990 chunk 48 optimal weight: 0.9990 chunk 55 optimal weight: 9.9990 chunk 11 optimal weight: 7.9990 chunk 47 optimal weight: 3.9990 chunk 4 optimal weight: 8.9990 chunk 50 optimal weight: 9.9990 chunk 35 optimal weight: 10.0000 chunk 66 optimal weight: 8.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- 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 = 0.3226 r_free = 0.3226 target = 0.114651 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.102505 restraints weight = 7251.349| |-----------------------------------------------------------------------------| r_work (start): 0.3071 rms_B_bonded: 1.80 r_work: 0.2984 rms_B_bonded: 2.19 restraints_weight: 0.5000 r_work: 0.2862 rms_B_bonded: 3.82 restraints_weight: 0.2500 r_work (final): 0.2862 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8392 moved from start: 0.1358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.069 5571 Z= 0.387 Angle : 0.594 5.183 7548 Z= 0.322 Chirality : 0.049 0.153 936 Planarity : 0.003 0.028 960 Dihedral : 4.503 15.661 750 Min Nonbonded Distance : 2.593 Molprobity Statistics. All-atom Clashscore : 2.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.70 % Allowed : 14.92 % Favored : 82.38 % 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: -0.46 (0.31), residues: 711 helix: 0.53 (0.68), residues: 63 sheet: 0.36 (0.30), residues: 321 loop : -1.14 (0.32), residues: 327 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS H 118 PHE 0.014 0.002 PHE H 231 TYR 0.018 0.002 TYR G 43 ARG 0.003 0.001 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 75 time to evaluate : 0.699 Fit side-chains REVERT: I 207 ASP cc_start: 0.8396 (p0) cc_final: 0.7280 (t0) REVERT: H 114 ARG cc_start: 0.8141 (ttp80) cc_final: 0.7333 (ttp80) REVERT: G 188 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8151 (t70) outliers start: 17 outliers final: 14 residues processed: 87 average time/residue: 0.1490 time to fit residues: 17.8852 Evaluate side-chains 74 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 59 time to evaluate : 0.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 239 VAL Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain G residue 42 ILE Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 188 ASP Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 24 optimal weight: 0.7980 chunk 46 optimal weight: 7.9990 chunk 35 optimal weight: 0.0370 chunk 40 optimal weight: 5.9990 chunk 38 optimal weight: 1.9990 chunk 23 optimal weight: 3.9990 chunk 11 optimal weight: 5.9990 chunk 64 optimal weight: 1.9990 chunk 26 optimal weight: 4.9990 chunk 16 optimal weight: 0.9980 chunk 29 optimal weight: 3.9990 overall best weight: 1.1662 ------------------------------------------------------------------------------- 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 = 0.3280 r_free = 0.3280 target = 0.118924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.106472 restraints weight = 7147.894| |-----------------------------------------------------------------------------| r_work (start): 0.3125 rms_B_bonded: 1.84 r_work: 0.3038 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.2916 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.2916 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.1384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 5571 Z= 0.144 Angle : 0.459 4.251 7548 Z= 0.255 Chirality : 0.046 0.134 936 Planarity : 0.003 0.030 960 Dihedral : 3.918 15.280 750 Min Nonbonded Distance : 2.614 Molprobity Statistics. All-atom Clashscore : 2.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 1.43 % Allowed : 17.46 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.32), residues: 711 helix: 0.93 (0.70), residues: 63 sheet: 0.75 (0.30), residues: 306 loop : -1.16 (0.32), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS H 118 PHE 0.008 0.001 PHE H 231 TYR 0.010 0.001 TYR G 43 ARG 0.001 0.000 ARG G 46 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 72 time to evaluate : 0.627 Fit side-chains REVERT: H 45 GLU cc_start: 0.8301 (tt0) cc_final: 0.8022 (tt0) REVERT: H 114 ARG cc_start: 0.8178 (ttp80) cc_final: 0.7463 (ttp80) outliers start: 9 outliers final: 9 residues processed: 79 average time/residue: 0.1473 time to fit residues: 16.0798 Evaluate side-chains 80 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 71 time to evaluate : 0.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 62 optimal weight: 7.9990 chunk 21 optimal weight: 8.9990 chunk 8 optimal weight: 9.9990 chunk 13 optimal weight: 0.0870 chunk 41 optimal weight: 7.9990 chunk 39 optimal weight: 8.9990 chunk 50 optimal weight: 0.5980 chunk 34 optimal weight: 9.9990 chunk 36 optimal weight: 1.9990 chunk 11 optimal weight: 5.9990 chunk 19 optimal weight: 8.9990 overall best weight: 3.3364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 222 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.115766 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3079 r_free = 0.3079 target = 0.103498 restraints weight = 7284.063| |-----------------------------------------------------------------------------| r_work (start): 0.3086 rms_B_bonded: 1.82 r_work: 0.2997 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.2874 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.2874 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 moved from start: 0.1420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 5571 Z= 0.304 Angle : 0.551 4.347 7548 Z= 0.301 Chirality : 0.048 0.148 936 Planarity : 0.003 0.029 960 Dihedral : 4.262 14.857 750 Min Nonbonded Distance : 2.571 Molprobity Statistics. All-atom Clashscore : 2.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 2.22 % Allowed : 17.94 % Favored : 79.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.32), residues: 711 helix: 0.63 (0.69), residues: 63 sheet: 0.24 (0.29), residues: 351 loop : -1.18 (0.34), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS H 118 PHE 0.014 0.001 PHE H 231 TYR 0.017 0.001 TYR G 43 ARG 0.003 0.000 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 88 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 74 time to evaluate : 0.827 Fit side-chains REVERT: I 207 ASP cc_start: 0.8466 (p0) cc_final: 0.7393 (t0) REVERT: H 114 ARG cc_start: 0.8174 (ttp80) cc_final: 0.7433 (ttp80) REVERT: G 188 ASP cc_start: 0.8420 (OUTLIER) cc_final: 0.8159 (t0) outliers start: 14 outliers final: 13 residues processed: 84 average time/residue: 0.1502 time to fit residues: 17.8424 Evaluate side-chains 80 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 66 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 87 GLU Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 42 ILE Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 188 ASP Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 43 optimal weight: 3.9990 chunk 12 optimal weight: 6.9990 chunk 22 optimal weight: 10.0000 chunk 44 optimal weight: 7.9990 chunk 66 optimal weight: 3.9990 chunk 19 optimal weight: 4.9990 chunk 47 optimal weight: 2.9990 chunk 37 optimal weight: 8.9990 chunk 27 optimal weight: 7.9990 chunk 5 optimal weight: 10.0000 chunk 57 optimal weight: 6.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3196 r_free = 0.3196 target = 0.112532 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.101259 restraints weight = 7369.878| |-----------------------------------------------------------------------------| r_work (start): 0.3074 rms_B_bonded: 1.66 r_work: 0.2991 rms_B_bonded: 2.04 restraints_weight: 0.5000 r_work: 0.2877 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.2877 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 0.1540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 5571 Z= 0.404 Angle : 0.618 5.166 7548 Z= 0.334 Chirality : 0.050 0.152 936 Planarity : 0.003 0.029 960 Dihedral : 4.635 17.439 750 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 2.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.54 % Allowed : 18.41 % Favored : 79.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.55 (0.31), residues: 711 helix: 0.42 (0.68), residues: 63 sheet: 0.30 (0.30), residues: 321 loop : -1.19 (0.32), residues: 327 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS H 118 PHE 0.014 0.002 PHE H 231 TYR 0.019 0.002 TYR G 43 ARG 0.003 0.001 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 65 time to evaluate : 0.616 Fit side-chains REVERT: I 87 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: I 207 ASP cc_start: 0.8377 (p0) cc_final: 0.7312 (t0) REVERT: H 114 ARG cc_start: 0.8147 (ttp80) cc_final: 0.7379 (ttp80) REVERT: G 188 ASP cc_start: 0.8420 (OUTLIER) cc_final: 0.8141 (t0) outliers start: 16 outliers final: 13 residues processed: 77 average time/residue: 0.1504 time to fit residues: 16.0340 Evaluate side-chains 80 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 65 time to evaluate : 0.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 87 GLU Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 239 VAL Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 160 ASP Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 42 ILE Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 188 ASP Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 66 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 chunk 10 optimal weight: 7.9990 chunk 4 optimal weight: 4.9990 chunk 62 optimal weight: 2.9990 chunk 49 optimal weight: 7.9990 chunk 67 optimal weight: 2.9990 chunk 48 optimal weight: 20.0000 chunk 17 optimal weight: 6.9990 chunk 38 optimal weight: 0.9990 chunk 21 optimal weight: 7.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- 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 = 0.3257 r_free = 0.3257 target = 0.117108 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3097 r_free = 0.3097 target = 0.104695 restraints weight = 7197.442| |-----------------------------------------------------------------------------| r_work (start): 0.3099 rms_B_bonded: 1.83 r_work: 0.3012 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.2888 rms_B_bonded: 3.89 restraints_weight: 0.2500 r_work (final): 0.2888 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 5571 Z= 0.216 Angle : 0.512 4.490 7548 Z= 0.283 Chirality : 0.047 0.137 936 Planarity : 0.003 0.030 960 Dihedral : 4.189 15.536 750 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 2.22 % Allowed : 18.89 % Favored : 78.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.31), residues: 711 helix: 0.64 (0.70), residues: 63 sheet: 0.62 (0.30), residues: 306 loop : -1.24 (0.31), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS H 118 PHE 0.009 0.001 PHE H 231 TYR 0.014 0.001 TYR G 43 ARG 0.002 0.000 ARG I 46 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 66 time to evaluate : 0.647 Fit side-chains REVERT: I 207 ASP cc_start: 0.8380 (p0) cc_final: 0.7275 (t0) REVERT: H 114 ARG cc_start: 0.8154 (ttp80) cc_final: 0.7408 (ttp80) REVERT: G 188 ASP cc_start: 0.8399 (OUTLIER) cc_final: 0.8142 (t0) outliers start: 14 outliers final: 11 residues processed: 77 average time/residue: 0.1533 time to fit residues: 16.3803 Evaluate side-chains 74 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 62 time to evaluate : 0.665 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 239 VAL Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 188 ASP Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 35 optimal weight: 6.9990 chunk 22 optimal weight: 10.0000 chunk 60 optimal weight: 0.9980 chunk 12 optimal weight: 3.9990 chunk 59 optimal weight: 5.9990 chunk 61 optimal weight: 7.9990 chunk 53 optimal weight: 10.0000 chunk 39 optimal weight: 0.7980 chunk 21 optimal weight: 4.9990 chunk 65 optimal weight: 6.9990 chunk 16 optimal weight: 1.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- 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 = 0.3250 r_free = 0.3250 target = 0.116666 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.3089 r_free = 0.3089 target = 0.104260 restraints weight = 7223.882| |-----------------------------------------------------------------------------| r_work (start): 0.3091 rms_B_bonded: 1.83 r_work: 0.3001 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.2877 rms_B_bonded: 3.94 restraints_weight: 0.2500 r_work (final): 0.2877 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8380 moved from start: 0.1502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 5571 Z= 0.246 Angle : 0.532 4.426 7548 Z= 0.292 Chirality : 0.047 0.144 936 Planarity : 0.003 0.029 960 Dihedral : 4.201 14.918 750 Min Nonbonded Distance : 2.534 Molprobity Statistics. All-atom Clashscore : 2.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 2.06 % Allowed : 19.05 % Favored : 78.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.31), residues: 711 helix: 0.64 (0.69), residues: 63 sheet: 0.64 (0.30), residues: 306 loop : -1.26 (0.31), residues: 342 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS H 118 PHE 0.012 0.001 PHE H 231 TYR 0.016 0.001 TYR G 43 ARG 0.002 0.000 ARG I 46 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1422 Ramachandran restraints generated. 711 Oldfield, 0 Emsley, 711 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 70 time to evaluate : 0.671 Fit side-chains REVERT: I 207 ASP cc_start: 0.8386 (p0) cc_final: 0.7292 (t0) REVERT: H 114 ARG cc_start: 0.8173 (ttp80) cc_final: 0.7440 (ttp80) REVERT: G 188 ASP cc_start: 0.8410 (OUTLIER) cc_final: 0.8146 (t0) outliers start: 13 outliers final: 12 residues processed: 80 average time/residue: 0.1494 time to fit residues: 16.5263 Evaluate side-chains 76 residues out of total 630 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 63 time to evaluate : 0.661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 221 ILE Chi-restraints excluded: chain I residue 239 VAL Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 36 THR Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain G residue 42 ILE Chi-restraints excluded: chain G residue 59 LEU Chi-restraints excluded: chain G residue 188 ASP Chi-restraints excluded: chain G residue 202 VAL Chi-restraints excluded: chain G residue 214 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 69 random chunks: chunk 7 optimal weight: 5.9990 chunk 67 optimal weight: 10.0000 chunk 3 optimal weight: 2.9990 chunk 10 optimal weight: 1.9990 chunk 14 optimal weight: 7.9990 chunk 64 optimal weight: 1.9990 chunk 36 optimal weight: 8.9990 chunk 26 optimal weight: 9.9990 chunk 11 optimal weight: 8.9990 chunk 1 optimal weight: 4.9990 chunk 43 optimal weight: 5.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- 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 = 0.3228 r_free = 0.3228 target = 0.114941 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.101912 restraints weight = 7231.565| |-----------------------------------------------------------------------------| r_work (start): 0.3060 rms_B_bonded: 1.99 r_work: 0.2968 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2841 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.2841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.1555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 5571 Z= 0.324 Angle : 0.575 4.999 7548 Z= 0.314 Chirality : 0.048 0.149 936 Planarity : 0.003 0.029 960 Dihedral : 4.410 16.508 750 Min Nonbonded Distance : 2.531 Molprobity Statistics. All-atom Clashscore : 2.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.38 % Allowed : 19.37 % Favored : 78.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.31), residues: 711 helix: 0.25 (0.67), residues: 66 sheet: 0.34 (0.30), residues: 321 loop : -1.15 (0.32), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS H 118 PHE 0.013 0.001 PHE H 231 TYR 0.018 0.002 TYR G 43 ARG 0.003 0.000 ARG I 46 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2487.65 seconds wall clock time: 43 minutes 26.26 seconds (2606.26 seconds total)