Starting phenix.real_space_refine on Tue Mar 11 16:54:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.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/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.map" model { file = "/net/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dql_27656/03_2025/8dql_27656.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= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 9 5.16 5 C 4188 2.51 5 N 1026 2.21 5 O 1179 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 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: 6402 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 2134 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2134 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 7, 'TRANS': 249} Chain breaks: 2 Restraints were copied for chains: C, B Time building chain proxies: 4.07, per 1000 atoms: 0.64 Number of scatterers: 6402 At special positions: 0 Unit cell: (95.7, 90.2, 102.3, 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 9 16.00 O 1179 8.00 N 1026 7.00 C 4188 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: 1.66 Conformation dependent library (CDL) restraints added in 749.4 milliseconds 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1506 Finding SS restraints... Secondary structure from input PDB file: 21 helices and 6 sheets defined 45.1% alpha, 19.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.62 Creating SS restraints... Processing helix chain 'C' and resid 15 through 34 removed outlier: 3.574A pdb=" N LEU C 19 " --> pdb=" O ASP C 15 " (cutoff:3.500A) Processing helix chain 'C' and resid 36 through 40 removed outlier: 3.510A pdb=" N LEU C 40 " --> pdb=" O PRO C 37 " (cutoff:3.500A) Processing helix chain 'C' and resid 160 through 182 removed outlier: 3.732A pdb=" N ILE C 164 " --> pdb=" O TYR C 160 " (cutoff:3.500A) Processing helix chain 'C' and resid 182 through 187 Processing helix chain 'C' and resid 188 through 211 removed outlier: 4.180A pdb=" N ILE C 192 " --> pdb=" O SER C 188 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LEU C 193 " --> pdb=" O TYR C 189 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 234 removed outlier: 4.122A pdb=" N ILE C 220 " --> pdb=" O SER C 216 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN C 234 " --> pdb=" O LEU C 230 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 268 removed outlier: 3.876A pdb=" N TYR C 268 " --> pdb=" O THR C 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 15 through 34 removed outlier: 3.574A pdb=" N LEU A 19 " --> pdb=" O ASP A 15 " (cutoff:3.500A) Processing helix chain 'A' and resid 36 through 40 removed outlier: 3.509A pdb=" N LEU A 40 " --> pdb=" O PRO A 37 " (cutoff:3.500A) Processing helix chain 'A' and resid 160 through 182 removed outlier: 3.732A pdb=" N ILE A 164 " --> pdb=" O TYR A 160 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 187 Processing helix chain 'A' and resid 188 through 211 removed outlier: 4.180A pdb=" N ILE A 192 " --> pdb=" O SER A 188 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LEU A 193 " --> pdb=" O TYR A 189 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER A 210 " --> pdb=" O LYS A 206 " (cutoff:3.500A) Processing helix chain 'A' and resid 216 through 234 removed outlier: 4.122A pdb=" N ILE A 220 " --> pdb=" O SER A 216 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN A 234 " --> pdb=" O LEU A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 268 removed outlier: 3.876A pdb=" N TYR A 268 " --> pdb=" O THR A 264 " (cutoff:3.500A) Processing helix chain 'B' and resid 15 through 34 removed outlier: 3.574A pdb=" N LEU B 19 " --> pdb=" O ASP B 15 " (cutoff:3.500A) Processing helix chain 'B' and resid 36 through 40 removed outlier: 3.509A pdb=" N LEU B 40 " --> pdb=" O PRO B 37 " (cutoff:3.500A) Processing helix chain 'B' and resid 160 through 182 removed outlier: 3.732A pdb=" N ILE B 164 " --> pdb=" O TYR B 160 " (cutoff:3.500A) Processing helix chain 'B' and resid 182 through 187 Processing helix chain 'B' and resid 188 through 211 removed outlier: 4.179A pdb=" N ILE B 192 " --> pdb=" O SER B 188 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N LEU B 193 " --> pdb=" O TYR B 189 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER B 210 " --> pdb=" O LYS B 206 " (cutoff:3.500A) Processing helix chain 'B' and resid 216 through 234 removed outlier: 4.122A pdb=" N ILE B 220 " --> pdb=" O SER B 216 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN B 234 " --> pdb=" O LEU B 230 " (cutoff:3.500A) Processing helix chain 'B' and resid 250 through 268 removed outlier: 3.876A pdb=" N TYR B 268 " --> pdb=" O THR B 264 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 43 through 49 removed outlier: 6.740A pdb=" N LYS C 65 " --> pdb=" O VAL C 45 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N PHE C 47 " --> pdb=" O ASP C 63 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ASP C 63 " --> pdb=" O PHE C 47 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU C 49 " --> pdb=" O ILE C 61 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ILE C 61 " --> pdb=" O LEU C 49 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 111 through 121 removed outlier: 3.674A pdb=" N ALA C 135 " --> pdb=" O LEU C 97 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU C 99 " --> pdb=" O GLN C 133 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N GLN C 133 " --> pdb=" O LEU C 99 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N ILE C 101 " --> pdb=" O SER C 131 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N SER C 131 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LEU C 136 " --> pdb=" O GLU C 147 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 43 through 49 removed outlier: 6.740A pdb=" N LYS A 65 " --> pdb=" O VAL A 45 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE A 47 " --> pdb=" O ASP A 63 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ASP A 63 " --> pdb=" O PHE A 47 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU A 49 " --> pdb=" O ILE A 61 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ILE A 61 " --> pdb=" O LEU A 49 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 111 through 121 removed outlier: 3.675A pdb=" N ALA A 135 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N LEU A 99 " --> pdb=" O GLN A 133 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLN A 133 " --> pdb=" O LEU A 99 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N ILE A 101 " --> pdb=" O SER A 131 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N SER A 131 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LEU A 136 " --> pdb=" O GLU A 147 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 43 through 49 removed outlier: 6.740A pdb=" N LYS B 65 " --> pdb=" O VAL B 45 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N PHE B 47 " --> pdb=" O ASP B 63 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ASP B 63 " --> pdb=" O PHE B 47 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU B 49 " --> pdb=" O ILE B 61 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ILE B 61 " --> pdb=" O LEU B 49 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 111 through 121 removed outlier: 3.675A pdb=" N ALA B 135 " --> pdb=" O LEU B 97 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU B 99 " --> pdb=" O GLN B 133 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N GLN B 133 " --> pdb=" O LEU B 99 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N ILE B 101 " --> pdb=" O SER B 131 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N SER B 131 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N LEU B 136 " --> pdb=" O GLU B 147 " (cutoff:3.500A) 315 hydrogen bonds defined for protein. 891 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: 1.60 Time building geometry restraints manager: 1.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2010 1.34 - 1.46: 928 1.46 - 1.57: 3569 1.57 - 1.69: 0 1.69 - 1.80: 15 Bond restraints: 6522 Sorted by residual: bond pdb=" CA ASN B 109 " pdb=" CB ASN B 109 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 8.04e-01 bond pdb=" CA ASN C 109 " pdb=" CB ASN C 109 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 7.55e-01 bond pdb=" CA ASN A 109 " pdb=" CB ASN A 109 " ideal model delta sigma weight residual 1.530 1.544 -0.013 1.69e-02 3.50e+03 6.34e-01 bond pdb=" CB ASP C 226 " pdb=" CG ASP C 226 " ideal model delta sigma weight residual 1.516 1.500 0.016 2.50e-02 1.60e+03 4.18e-01 bond pdb=" N ASN B 109 " pdb=" CA ASN B 109 " ideal model delta sigma weight residual 1.457 1.466 -0.008 1.29e-02 6.01e+03 3.98e-01 ... (remaining 6517 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.18: 8573 1.18 - 2.37: 168 2.37 - 3.55: 40 3.55 - 4.74: 15 4.74 - 5.92: 6 Bond angle restraints: 8802 Sorted by residual: angle pdb=" C LYS A 108 " pdb=" N ASN A 109 " pdb=" CA ASN A 109 " ideal model delta sigma weight residual 121.54 127.46 -5.92 1.91e+00 2.74e-01 9.61e+00 angle pdb=" C LYS C 108 " pdb=" N ASN C 109 " pdb=" CA ASN C 109 " ideal model delta sigma weight residual 121.54 127.44 -5.90 1.91e+00 2.74e-01 9.55e+00 angle pdb=" C LYS B 108 " pdb=" N ASN B 109 " pdb=" CA ASN B 109 " ideal model delta sigma weight residual 121.54 127.43 -5.89 1.91e+00 2.74e-01 9.50e+00 angle pdb=" CA ASN A 109 " pdb=" CB ASN A 109 " pdb=" CG ASN A 109 " ideal model delta sigma weight residual 112.60 114.50 -1.90 1.00e+00 1.00e+00 3.60e+00 angle pdb=" CA ASN B 109 " pdb=" CB ASN B 109 " pdb=" CG ASN B 109 " ideal model delta sigma weight residual 112.60 114.50 -1.90 1.00e+00 1.00e+00 3.60e+00 ... (remaining 8797 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.76: 3472 17.76 - 35.52: 407 35.52 - 53.28: 72 53.28 - 71.04: 9 71.04 - 88.79: 3 Dihedral angle restraints: 3963 sinusoidal: 1653 harmonic: 2310 Sorted by residual: dihedral pdb=" CA ASP A 63 " pdb=" CB ASP A 63 " pdb=" CG ASP A 63 " pdb=" OD1 ASP A 63 " ideal model delta sinusoidal sigma weight residual -30.00 -87.47 57.47 1 2.00e+01 2.50e-03 1.11e+01 dihedral pdb=" CA ASP B 63 " pdb=" CB ASP B 63 " pdb=" CG ASP B 63 " pdb=" OD1 ASP B 63 " ideal model delta sinusoidal sigma weight residual -30.00 -87.39 57.39 1 2.00e+01 2.50e-03 1.11e+01 dihedral pdb=" CA ASP C 63 " pdb=" CB ASP C 63 " pdb=" CG ASP C 63 " pdb=" OD1 ASP C 63 " ideal model delta sinusoidal sigma weight residual -30.00 -87.36 57.36 1 2.00e+01 2.50e-03 1.11e+01 ... (remaining 3960 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 687 0.029 - 0.057: 208 0.057 - 0.086: 68 0.086 - 0.115: 36 0.115 - 0.144: 15 Chirality restraints: 1014 Sorted by residual: chirality pdb=" CA ASN A 109 " pdb=" N ASN A 109 " pdb=" C ASN A 109 " pdb=" CB ASN A 109 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.16e-01 chirality pdb=" CA ASN C 109 " pdb=" N ASN C 109 " pdb=" C ASN C 109 " pdb=" CB ASN C 109 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.02e-01 chirality pdb=" CA ASN B 109 " pdb=" N ASN B 109 " pdb=" C ASN B 109 " pdb=" CB ASN B 109 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.86e-01 ... (remaining 1011 not shown) Planarity restraints: 1098 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS A 108 " 0.006 2.00e-02 2.50e+03 1.13e-02 1.27e+00 pdb=" C LYS A 108 " -0.020 2.00e-02 2.50e+03 pdb=" O LYS A 108 " 0.007 2.00e-02 2.50e+03 pdb=" N ASN A 109 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS B 108 " 0.006 2.00e-02 2.50e+03 1.12e-02 1.26e+00 pdb=" C LYS B 108 " -0.019 2.00e-02 2.50e+03 pdb=" O LYS B 108 " 0.007 2.00e-02 2.50e+03 pdb=" N ASN B 109 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS C 108 " 0.005 2.00e-02 2.50e+03 1.11e-02 1.24e+00 pdb=" C LYS C 108 " -0.019 2.00e-02 2.50e+03 pdb=" O LYS C 108 " 0.007 2.00e-02 2.50e+03 pdb=" N ASN C 109 " 0.006 2.00e-02 2.50e+03 ... (remaining 1095 not shown) Histogram of nonbonded interaction distances: 2.31 - 2.83: 1923 2.83 - 3.35: 5721 3.35 - 3.86: 9828 3.86 - 4.38: 10992 4.38 - 4.90: 19852 Nonbonded interactions: 48316 Sorted by model distance: nonbonded pdb=" O VAL C 45 " pdb=" OG1 THR C 155 " model vdw 2.309 3.040 nonbonded pdb=" O VAL A 45 " pdb=" OG1 THR A 155 " model vdw 2.309 3.040 nonbonded pdb=" O VAL B 45 " pdb=" OG1 THR B 155 " model vdw 2.309 3.040 nonbonded pdb=" NZ LYS A 104 " pdb=" OE1 GLN A 117 " model vdw 2.340 3.120 nonbonded pdb=" NZ LYS C 104 " pdb=" OE1 GLN C 117 " model vdw 2.341 3.120 ... (remaining 48311 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: 0.04 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' } 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: 1.330 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: 0.290 Check model and map are aligned: 0.050 Set scattering table: 0.070 Process input model: 18.190 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.020 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:14.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8028 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 : 0.002 0.020 6522 Z= 0.137 Angle : 0.473 5.921 8802 Z= 0.242 Chirality : 0.038 0.144 1014 Planarity : 0.002 0.012 1098 Dihedral : 14.893 88.795 2457 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 0.00 % Allowed : 0.69 % Favored : 99.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.31), residues: 753 helix: 3.77 (0.26), residues: 309 sheet: 2.62 (0.64), residues: 63 loop : -1.12 (0.31), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP C 8 HIS 0.002 0.001 HIS C 158 PHE 0.013 0.001 PHE B 2 TYR 0.004 0.001 TYR A 80 ARG 0.003 0.000 ARG A 187 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 89 time to evaluate : 0.796 Fit side-chains REVERT: C 206 LYS cc_start: 0.8447 (tttm) cc_final: 0.8231 (ttpt) REVERT: A 224 ILE cc_start: 0.7981 (mt) cc_final: 0.7724 (mt) REVERT: B 206 LYS cc_start: 0.8534 (tttm) cc_final: 0.8332 (ttpp) outliers start: 0 outliers final: 0 residues processed: 89 average time/residue: 1.1251 time to fit residues: 106.0372 Evaluate side-chains 73 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 73 time to evaluate : 0.871 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 63 optimal weight: 3.9990 chunk 56 optimal weight: 1.9990 chunk 31 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 chunk 38 optimal weight: 3.9990 chunk 30 optimal weight: 0.7980 chunk 58 optimal weight: 2.9990 chunk 22 optimal weight: 0.3980 chunk 35 optimal weight: 2.9990 chunk 43 optimal weight: 2.9990 chunk 68 optimal weight: 0.6980 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.131964 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.101241 restraints weight = 9505.320| |-----------------------------------------------------------------------------| r_work (start): 0.3229 rms_B_bonded: 2.44 r_work: 0.3080 rms_B_bonded: 3.06 restraints_weight: 0.5000 r_work: 0.2946 rms_B_bonded: 4.83 restraints_weight: 0.2500 r_work (final): 0.2946 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8318 moved from start: 0.1418 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 6522 Z= 0.243 Angle : 0.596 8.174 8802 Z= 0.309 Chirality : 0.041 0.158 1014 Planarity : 0.004 0.040 1098 Dihedral : 3.648 16.824 843 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 3.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 2.06 % Allowed : 7.96 % Favored : 89.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.03 (0.31), residues: 753 helix: 3.90 (0.26), residues: 309 sheet: 2.86 (0.68), residues: 63 loop : -1.27 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP A 8 HIS 0.003 0.001 HIS C 158 PHE 0.021 0.002 PHE C 178 TYR 0.009 0.001 TYR B 76 ARG 0.005 0.000 ARG A 141 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 77 time to evaluate : 1.010 Fit side-chains REVERT: C 8 TRP cc_start: 0.8273 (m100) cc_final: 0.8025 (m100) REVERT: C 206 LYS cc_start: 0.8843 (tttm) cc_final: 0.8471 (ttpt) REVERT: A 224 ILE cc_start: 0.8369 (mt) cc_final: 0.8103 (mt) outliers start: 15 outliers final: 8 residues processed: 86 average time/residue: 1.1566 time to fit residues: 105.4637 Evaluate side-chains 74 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 66 time to evaluate : 0.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 66 optimal weight: 0.9990 chunk 22 optimal weight: 0.9990 chunk 50 optimal weight: 0.0270 chunk 1 optimal weight: 0.7980 chunk 69 optimal weight: 1.9990 chunk 26 optimal weight: 0.7980 chunk 42 optimal weight: 0.2980 chunk 51 optimal weight: 1.9990 chunk 61 optimal weight: 5.9990 chunk 53 optimal weight: 2.9990 chunk 24 optimal weight: 0.9980 overall best weight: 0.5838 ------------------------------------------------------------------------------- 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 = 0.3690 r_free = 0.3690 target = 0.133121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.103080 restraints weight = 9414.078| |-----------------------------------------------------------------------------| r_work (start): 0.3279 rms_B_bonded: 2.31 r_work: 0.3142 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.3011 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8315 moved from start: 0.1560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 6522 Z= 0.168 Angle : 0.525 7.789 8802 Z= 0.272 Chirality : 0.040 0.150 1014 Planarity : 0.003 0.036 1098 Dihedral : 3.491 15.426 843 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 3.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 2.47 % Allowed : 9.88 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.31), residues: 753 helix: 3.93 (0.26), residues: 309 sheet: 3.03 (0.67), residues: 63 loop : -1.35 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 8 HIS 0.002 0.001 HIS C 158 PHE 0.018 0.001 PHE C 178 TYR 0.006 0.001 TYR A 35 ARG 0.006 0.001 ARG A 141 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 76 time to evaluate : 0.763 Fit side-chains REVERT: C 8 TRP cc_start: 0.8256 (m100) cc_final: 0.8027 (m100) REVERT: C 21 LYS cc_start: 0.8487 (mttp) cc_final: 0.8196 (mttm) REVERT: C 206 LYS cc_start: 0.8865 (tttm) cc_final: 0.8529 (ttpt) REVERT: A 224 ILE cc_start: 0.8139 (mt) cc_final: 0.7861 (mt) REVERT: B 28 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7476 (tm-30) REVERT: B 70 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7702 (tm-30) outliers start: 18 outliers final: 6 residues processed: 83 average time/residue: 1.0080 time to fit residues: 89.0873 Evaluate side-chains 75 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 67 time to evaluate : 0.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 70 GLU Chi-restraints excluded: chain B residue 241 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 36 optimal weight: 3.9990 chunk 37 optimal weight: 2.9990 chunk 4 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 chunk 19 optimal weight: 0.9980 chunk 11 optimal weight: 4.9990 chunk 12 optimal weight: 1.9990 chunk 17 optimal weight: 4.9990 chunk 46 optimal weight: 0.7980 chunk 74 optimal weight: 0.8980 chunk 30 optimal weight: 1.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- 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 = 0.3645 r_free = 0.3645 target = 0.129384 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.098232 restraints weight = 9662.866| |-----------------------------------------------------------------------------| r_work (start): 0.3181 rms_B_bonded: 2.47 r_work: 0.3031 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work: 0.2901 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.2901 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8358 moved from start: 0.1983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 6522 Z= 0.299 Angle : 0.623 8.717 8802 Z= 0.326 Chirality : 0.042 0.169 1014 Planarity : 0.004 0.042 1098 Dihedral : 3.754 16.090 843 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 4.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 2.88 % Allowed : 11.25 % Favored : 85.87 % 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: 1.67 (0.31), residues: 753 helix: 3.64 (0.26), residues: 309 sheet: 2.92 (0.68), residues: 63 loop : -1.56 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP B 8 HIS 0.004 0.001 HIS C 158 PHE 0.018 0.002 PHE B 47 TYR 0.010 0.001 TYR B 76 ARG 0.007 0.001 ARG B 141 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 70 time to evaluate : 1.087 Fit side-chains REVERT: C 206 LYS cc_start: 0.8881 (tttm) cc_final: 0.8505 (ttpt) REVERT: A 224 ILE cc_start: 0.8499 (mt) cc_final: 0.8228 (mt) REVERT: B 28 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7465 (tm-30) REVERT: B 70 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7559 (tm-30) outliers start: 21 outliers final: 13 residues processed: 83 average time/residue: 0.8806 time to fit residues: 78.6798 Evaluate side-chains 80 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 65 time to evaluate : 0.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 184 SER Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 70 GLU Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 5 optimal weight: 0.9980 chunk 52 optimal weight: 0.9990 chunk 63 optimal weight: 1.9990 chunk 25 optimal weight: 3.9990 chunk 15 optimal weight: 0.9980 chunk 72 optimal weight: 0.0770 chunk 22 optimal weight: 0.6980 chunk 38 optimal weight: 2.9990 chunk 24 optimal weight: 0.9990 chunk 34 optimal weight: 3.9990 chunk 48 optimal weight: 2.9990 overall best weight: 0.7540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 158 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.131120 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.100294 restraints weight = 9633.577| |-----------------------------------------------------------------------------| r_work (start): 0.3245 rms_B_bonded: 2.47 r_work: 0.3106 rms_B_bonded: 3.02 restraints_weight: 0.5000 r_work: 0.2972 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.2972 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8319 moved from start: 0.1987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 6522 Z= 0.195 Angle : 0.539 8.121 8802 Z= 0.282 Chirality : 0.040 0.145 1014 Planarity : 0.003 0.026 1098 Dihedral : 3.604 15.496 843 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 2.33 % Allowed : 12.89 % Favored : 84.77 % 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: 1.74 (0.31), residues: 753 helix: 3.72 (0.26), residues: 309 sheet: 2.99 (0.68), residues: 63 loop : -1.55 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 8 HIS 0.003 0.001 HIS C 158 PHE 0.016 0.001 PHE C 178 TYR 0.008 0.001 TYR A 35 ARG 0.005 0.000 ARG B 141 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 77 time to evaluate : 0.798 Fit side-chains REVERT: C 70 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7486 (tm-30) REVERT: C 206 LYS cc_start: 0.8799 (tttm) cc_final: 0.8429 (ttpt) REVERT: A 224 ILE cc_start: 0.8374 (mt) cc_final: 0.8086 (mt) REVERT: A 232 GLN cc_start: 0.8089 (OUTLIER) cc_final: 0.7832 (mt0) REVERT: B 8 TRP cc_start: 0.8299 (m100) cc_final: 0.8013 (m100) REVERT: B 28 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7534 (tm-30) outliers start: 17 outliers final: 11 residues processed: 84 average time/residue: 1.0523 time to fit residues: 93.8719 Evaluate side-chains 82 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 68 time to evaluate : 0.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 PHE Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 70 GLU Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 70 optimal weight: 0.9980 chunk 52 optimal weight: 1.9990 chunk 46 optimal weight: 2.9990 chunk 49 optimal weight: 0.5980 chunk 35 optimal weight: 4.9990 chunk 69 optimal weight: 1.9990 chunk 10 optimal weight: 1.9990 chunk 67 optimal weight: 0.3980 chunk 59 optimal weight: 1.9990 chunk 5 optimal weight: 0.9980 chunk 74 optimal weight: 0.5980 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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 = 0.3672 r_free = 0.3672 target = 0.131487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.100895 restraints weight = 9457.464| |-----------------------------------------------------------------------------| r_work (start): 0.3224 rms_B_bonded: 2.45 r_work: 0.3076 rms_B_bonded: 3.04 restraints_weight: 0.5000 r_work: 0.2943 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.2943 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8318 moved from start: 0.2034 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6522 Z= 0.191 Angle : 0.549 8.517 8802 Z= 0.286 Chirality : 0.040 0.170 1014 Planarity : 0.004 0.045 1098 Dihedral : 3.583 15.403 843 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 3.02 % Allowed : 13.58 % Favored : 83.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.73 (0.31), residues: 753 helix: 3.73 (0.27), residues: 309 sheet: 2.94 (0.68), residues: 63 loop : -1.57 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 8 HIS 0.002 0.001 HIS A 124 PHE 0.016 0.001 PHE C 178 TYR 0.008 0.001 TYR A 35 ARG 0.010 0.001 ARG B 141 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 75 time to evaluate : 0.974 Fit side-chains REVERT: C 70 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7613 (tm-30) REVERT: C 206 LYS cc_start: 0.8805 (tttm) cc_final: 0.8437 (ttpt) REVERT: A 224 ILE cc_start: 0.8334 (mt) cc_final: 0.8053 (mt) REVERT: B 8 TRP cc_start: 0.8301 (m100) cc_final: 0.8021 (m100) REVERT: B 28 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7505 (tm-30) outliers start: 22 outliers final: 12 residues processed: 84 average time/residue: 1.0555 time to fit residues: 94.2767 Evaluate side-chains 83 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 69 time to evaluate : 0.749 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 70 GLU Chi-restraints excluded: chain C residue 184 SER Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 5 optimal weight: 0.9990 chunk 64 optimal weight: 0.6980 chunk 70 optimal weight: 0.0270 chunk 48 optimal weight: 0.7980 chunk 61 optimal weight: 6.9990 chunk 42 optimal weight: 2.9990 chunk 53 optimal weight: 0.9980 chunk 43 optimal weight: 0.6980 chunk 37 optimal weight: 3.9990 chunk 52 optimal weight: 0.8980 chunk 12 optimal weight: 1.9990 overall best weight: 0.6238 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 85 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3693 r_free = 0.3693 target = 0.133194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.102872 restraints weight = 9202.804| |-----------------------------------------------------------------------------| r_work (start): 0.3266 rms_B_bonded: 2.31 r_work: 0.3119 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.2989 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.2989 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8325 moved from start: 0.2202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6522 Z= 0.177 Angle : 0.533 8.744 8802 Z= 0.278 Chirality : 0.039 0.154 1014 Planarity : 0.003 0.028 1098 Dihedral : 3.504 15.541 843 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.85 % Favored : 96.15 % Rotamer: Outliers : 3.43 % Allowed : 13.85 % Favored : 82.72 % 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: 1.76 (0.31), residues: 753 helix: 3.75 (0.27), residues: 309 sheet: 2.91 (0.68), residues: 63 loop : -1.53 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 8 HIS 0.001 0.001 HIS A 124 PHE 0.026 0.001 PHE C 178 TYR 0.007 0.001 TYR A 35 ARG 0.006 0.001 ARG B 102 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 77 time to evaluate : 0.840 Fit side-chains REVERT: C 206 LYS cc_start: 0.8871 (tttm) cc_final: 0.8529 (ttpt) REVERT: C 226 ASP cc_start: 0.8587 (OUTLIER) cc_final: 0.8335 (t0) REVERT: A 224 ILE cc_start: 0.8311 (mt) cc_final: 0.8037 (mt) REVERT: B 8 TRP cc_start: 0.8270 (m100) cc_final: 0.8011 (m100) outliers start: 25 outliers final: 13 residues processed: 91 average time/residue: 0.9739 time to fit residues: 94.5469 Evaluate side-chains 84 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 70 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 PHE Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 226 ASP Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 62 optimal weight: 2.9990 chunk 34 optimal weight: 2.9990 chunk 48 optimal weight: 1.9990 chunk 45 optimal weight: 0.0010 chunk 40 optimal weight: 0.9990 chunk 59 optimal weight: 0.9990 chunk 67 optimal weight: 0.8980 chunk 20 optimal weight: 0.7980 chunk 51 optimal weight: 0.0970 chunk 35 optimal weight: 2.9990 chunk 47 optimal weight: 0.9980 overall best weight: 0.5584 ------------------------------------------------------------------------------- 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 = 0.3717 r_free = 0.3717 target = 0.135084 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.105117 restraints weight = 9193.232| |-----------------------------------------------------------------------------| r_work (start): 0.3310 rms_B_bonded: 2.27 r_work: 0.3164 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3032 rms_B_bonded: 4.59 restraints_weight: 0.2500 r_work (final): 0.3032 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6522 Z= 0.171 Angle : 0.564 9.234 8802 Z= 0.284 Chirality : 0.039 0.168 1014 Planarity : 0.003 0.030 1098 Dihedral : 3.476 15.835 843 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 2.61 % Allowed : 14.40 % Favored : 82.99 % 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: 1.78 (0.32), residues: 753 helix: 3.79 (0.27), residues: 309 sheet: 2.90 (0.68), residues: 63 loop : -1.55 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 8 HIS 0.001 0.001 HIS A 124 PHE 0.023 0.001 PHE C 178 TYR 0.009 0.001 TYR B 228 ARG 0.007 0.001 ARG B 102 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 74 time to evaluate : 1.215 Fit side-chains REVERT: C 206 LYS cc_start: 0.8863 (tttm) cc_final: 0.8524 (ttpt) REVERT: C 226 ASP cc_start: 0.8527 (OUTLIER) cc_final: 0.8271 (t0) REVERT: A 224 ILE cc_start: 0.8296 (mt) cc_final: 0.8039 (mt) REVERT: B 8 TRP cc_start: 0.8265 (m100) cc_final: 0.8003 (m100) REVERT: B 28 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7235 (tm-30) outliers start: 19 outliers final: 14 residues processed: 84 average time/residue: 1.1313 time to fit residues: 100.6690 Evaluate side-chains 87 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 71 time to evaluate : 0.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 PHE Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 226 ASP Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 243 SER Chi-restraints excluded: chain A residue 2 PHE Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 230 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 73 optimal weight: 0.4980 chunk 7 optimal weight: 2.9990 chunk 62 optimal weight: 2.9990 chunk 40 optimal weight: 0.8980 chunk 16 optimal weight: 1.9990 chunk 64 optimal weight: 0.5980 chunk 25 optimal weight: 0.0670 chunk 32 optimal weight: 2.9990 chunk 68 optimal weight: 0.3980 chunk 30 optimal weight: 0.8980 chunk 29 optimal weight: 4.9990 overall best weight: 0.4918 ------------------------------------------------------------------------------- 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 = 0.3728 r_free = 0.3728 target = 0.135719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.106129 restraints weight = 9273.522| |-----------------------------------------------------------------------------| r_work (start): 0.3328 rms_B_bonded: 2.24 r_work: 0.3185 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3055 rms_B_bonded: 4.52 restraints_weight: 0.2500 r_work (final): 0.3055 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8310 moved from start: 0.2265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6522 Z= 0.164 Angle : 0.553 9.316 8802 Z= 0.280 Chirality : 0.039 0.150 1014 Planarity : 0.003 0.030 1098 Dihedral : 3.433 16.642 843 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 3.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.98 % Favored : 96.02 % Rotamer: Outliers : 2.06 % Allowed : 14.68 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.77 (0.32), residues: 753 helix: 3.77 (0.27), residues: 309 sheet: 2.87 (0.67), residues: 63 loop : -1.54 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP C 8 HIS 0.001 0.000 HIS C 124 PHE 0.022 0.001 PHE C 178 TYR 0.007 0.001 TYR A 35 ARG 0.007 0.001 ARG B 102 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 77 time to evaluate : 0.803 Fit side-chains REVERT: C 206 LYS cc_start: 0.8870 (tttm) cc_final: 0.8549 (ttpt) REVERT: C 226 ASP cc_start: 0.8488 (OUTLIER) cc_final: 0.8249 (t0) REVERT: A 224 ILE cc_start: 0.8270 (mt) cc_final: 0.8014 (mt) REVERT: B 8 TRP cc_start: 0.8218 (m100) cc_final: 0.7948 (m100) outliers start: 15 outliers final: 10 residues processed: 85 average time/residue: 1.1145 time to fit residues: 100.2845 Evaluate side-chains 83 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 72 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 226 ASP Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 230 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 18 optimal weight: 0.6980 chunk 16 optimal weight: 0.5980 chunk 1 optimal weight: 0.9980 chunk 40 optimal weight: 1.9990 chunk 24 optimal weight: 0.9990 chunk 17 optimal weight: 0.8980 chunk 11 optimal weight: 0.8980 chunk 66 optimal weight: 0.7980 chunk 0 optimal weight: 3.9990 chunk 56 optimal weight: 0.9990 chunk 62 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- 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 = 0.3707 r_free = 0.3707 target = 0.134118 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.104275 restraints weight = 9267.426| |-----------------------------------------------------------------------------| r_work (start): 0.3297 rms_B_bonded: 2.24 r_work: 0.3152 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.3021 rms_B_bonded: 4.56 restraints_weight: 0.2500 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8346 moved from start: 0.2280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6522 Z= 0.209 Angle : 0.586 7.661 8802 Z= 0.295 Chirality : 0.040 0.199 1014 Planarity : 0.003 0.030 1098 Dihedral : 3.548 17.125 843 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 1.78 % Allowed : 15.64 % Favored : 82.58 % 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: 1.67 (0.31), residues: 753 helix: 3.70 (0.27), residues: 309 sheet: 2.84 (0.68), residues: 63 loop : -1.60 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP C 8 HIS 0.002 0.001 HIS C 158 PHE 0.021 0.001 PHE C 178 TYR 0.008 0.001 TYR A 35 ARG 0.007 0.001 ARG B 102 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1506 Ramachandran restraints generated. 753 Oldfield, 0 Emsley, 753 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 70 time to evaluate : 0.824 Fit side-chains REVERT: C 206 LYS cc_start: 0.8900 (tttm) cc_final: 0.8581 (ttpt) REVERT: C 226 ASP cc_start: 0.8515 (OUTLIER) cc_final: 0.8260 (t0) REVERT: A 224 ILE cc_start: 0.8351 (mt) cc_final: 0.8071 (mt) REVERT: B 8 TRP cc_start: 0.8254 (m100) cc_final: 0.7988 (m100) outliers start: 13 outliers final: 11 residues processed: 79 average time/residue: 1.0507 time to fit residues: 88.0512 Evaluate side-chains 77 residues out of total 729 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 65 time to evaluate : 0.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 226 ASP Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 230 LEU Chi-restraints excluded: chain A residue 241 LEU Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 184 SER Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 243 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 16 optimal weight: 0.7980 chunk 42 optimal weight: 2.9990 chunk 11 optimal weight: 3.9990 chunk 44 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 chunk 30 optimal weight: 0.7980 chunk 0 optimal weight: 4.9990 chunk 2 optimal weight: 2.9990 chunk 67 optimal weight: 0.0370 chunk 59 optimal weight: 4.9990 chunk 34 optimal weight: 5.9990 overall best weight: 1.1262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 100 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.132571 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.102544 restraints weight = 9354.471| |-----------------------------------------------------------------------------| r_work (start): 0.3270 rms_B_bonded: 2.26 r_work: 0.3123 rms_B_bonded: 2.87 restraints_weight: 0.5000 r_work: 0.2992 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.2992 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.2391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6522 Z= 0.270 Angle : 0.642 11.250 8802 Z= 0.325 Chirality : 0.042 0.209 1014 Planarity : 0.004 0.030 1098 Dihedral : 3.727 17.748 843 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 1.78 % Allowed : 15.91 % Favored : 82.30 % 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: 1.49 (0.31), residues: 753 helix: 3.55 (0.26), residues: 309 sheet: 2.89 (0.70), residues: 63 loop : -1.73 (0.30), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP C 8 HIS 0.002 0.001 HIS A 124 PHE 0.020 0.002 PHE C 178 TYR 0.010 0.001 TYR A 115 ARG 0.006 0.001 ARG B 102 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4769.74 seconds wall clock time: 82 minutes 2.84 seconds (4922.84 seconds total)