Starting phenix.real_space_refine on Tue Feb 13 16:52:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xw2_33489/02_2024/7xw2_33489.pdb" } resolution = 3.04 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= 0.026 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: 6 Type Number sf(0) Gaussians Ca 2 9.91 5 P 52 5.49 5 S 29 5.16 5 C 4279 2.51 5 N 1182 2.21 5 O 1448 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 759": "OD1" <-> "OD2" Residue "A GLU 796": "OE1" <-> "OE2" Residue "A ARG 821": "NH1" <-> "NH2" Residue "A GLU 861": "OE1" <-> "OE2" Residue "A ASP 886": "OD1" <-> "OD2" Residue "A GLU 904": "OE1" <-> "OE2" Residue "A GLU 917": "OE1" <-> "OE2" Residue "A GLU 925": "OE1" <-> "OE2" Residue "A TYR 927": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 944": "NH1" <-> "NH2" Residue "A TYR 946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 966": "OE1" <-> "OE2" Residue "A TYR 972": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 996": "NH1" <-> "NH2" Residue "A ARG 1288": "NH1" <-> "NH2" Residue "A GLU 1313": "OE1" <-> "OE2" Residue "A GLU 1316": "OE1" <-> "OE2" Residue "A GLU 1576": "OE1" <-> "OE2" Residue "A GLU 1667": "OE1" <-> "OE2" Residue "A TYR 1694": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1699": "OD1" <-> "OD2" Residue "A TYR 1701": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1722": "OE1" <-> "OE2" Residue "A ARG 1736": "NH1" <-> "NH2" Residue "A GLU 1778": "OE1" <-> "OE2" Residue "A ASP 1801": "OD1" <-> "OD2" Residue "A GLU 1803": "OE1" <-> "OE2" Residue "A GLU 1813": "OE1" <-> "OE2" Residue "A GLU 1863": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 6992 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 5854 Number of conformers: 1 Conformer: "" Number of residues, atoms: 725, 5854 Classifications: {'peptide': 725} Link IDs: {'PTRANS': 50, 'TRANS': 674} Chain breaks: 4 Chain: "C" Number of atoms: 1136 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 1136 Inner-chain residues flagged as termini: ['pdbres=" A C 46 "'] Classifications: {'RNA': 54} Modifications used: {'5*END': 2, 'rna2p_pyr': 2, 'rna3p_pur': 25, 'rna3p_pyr': 27} Link IDs: {'rna2p': 2, 'rna3p': 51} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.48, per 1000 atoms: 0.64 Number of scatterers: 6992 At special positions: 0 Unit cell: (78.108, 83.202, 139.236, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ca 2 19.99 S 29 16.00 P 52 15.00 O 1448 8.00 N 1182 7.00 C 4279 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.12 Conformation dependent library (CDL) restraints added in 1.2 seconds 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1392 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 8 sheets defined 44.0% alpha, 6.8% beta 10 base pairs and 31 stacking pairs defined. Time for finding SS restraints: 2.72 Creating SS restraints... Processing helix chain 'A' and resid 754 through 758 Processing helix chain 'A' and resid 839 through 855 Processing helix chain 'A' and resid 968 through 976 removed outlier: 3.657A pdb=" N TYR A 972 " --> pdb=" O PHE A 968 " (cutoff:3.500A) Processing helix chain 'A' and resid 1017 through 1028 removed outlier: 4.079A pdb=" N ALA A1022 " --> pdb=" O GLU A1018 " (cutoff:3.500A) Processing helix chain 'A' and resid 1045 through 1053 removed outlier: 4.103A pdb=" N LYS A1050 " --> pdb=" O SER A1046 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N CYS A1053 " --> pdb=" O ARG A1049 " (cutoff:3.500A) Processing helix chain 'A' and resid 1053 through 1061 Processing helix chain 'A' and resid 1068 through 1074 Processing helix chain 'A' and resid 1293 through 1298 Processing helix chain 'A' and resid 1315 through 1335 removed outlier: 3.508A pdb=" N GLY A1319 " --> pdb=" O LEU A1315 " (cutoff:3.500A) Processing helix chain 'A' and resid 1339 through 1351 Processing helix chain 'A' and resid 1352 through 1364 removed outlier: 3.781A pdb=" N LYS A1362 " --> pdb=" O ARG A1358 " (cutoff:3.500A) Processing helix chain 'A' and resid 1364 through 1369 removed outlier: 4.017A pdb=" N ARG A1368 " --> pdb=" O GLY A1364 " (cutoff:3.500A) Processing helix chain 'A' and resid 1375 through 1380 Processing helix chain 'A' and resid 1555 through 1575 removed outlier: 3.975A pdb=" N ILE A1559 " --> pdb=" O ALA A1555 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA A1560 " --> pdb=" O ASP A1556 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU A1564 " --> pdb=" O ALA A1560 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU A1567 " --> pdb=" O VAL A1563 " (cutoff:3.500A) Processing helix chain 'A' and resid 1577 through 1587 Processing helix chain 'A' and resid 1665 through 1674 removed outlier: 3.944A pdb=" N PHE A1669 " --> pdb=" O GLY A1665 " (cutoff:3.500A) Processing helix chain 'A' and resid 1680 through 1686 Processing helix chain 'A' and resid 1701 through 1722 removed outlier: 3.597A pdb=" N GLU A1705 " --> pdb=" O TYR A1701 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE A1706 " --> pdb=" O GLN A1702 " (cutoff:3.500A) Processing helix chain 'A' and resid 1728 through 1741 Processing helix chain 'A' and resid 1741 through 1752 removed outlier: 3.629A pdb=" N TYR A1752 " --> pdb=" O LEU A1748 " (cutoff:3.500A) Processing helix chain 'A' and resid 1754 through 1758 removed outlier: 3.594A pdb=" N TYR A1757 " --> pdb=" O TYR A1754 " (cutoff:3.500A) Processing helix chain 'A' and resid 1764 through 1777 removed outlier: 3.866A pdb=" N VAL A1768 " --> pdb=" O GLU A1764 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ILE A1769 " --> pdb=" O LEU A1765 " (cutoff:3.500A) Processing helix chain 'A' and resid 1805 through 1812 removed outlier: 3.608A pdb=" N GLY A1809 " --> pdb=" O PRO A1805 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N PHE A1812 " --> pdb=" O MET A1808 " (cutoff:3.500A) Processing helix chain 'A' and resid 1813 through 1823 removed outlier: 3.753A pdb=" N GLY A1817 " --> pdb=" O GLU A1813 " (cutoff:3.500A) Processing helix chain 'A' and resid 1826 through 1849 removed outlier: 3.661A pdb=" N VAL A1830 " --> pdb=" O SER A1826 " (cutoff:3.500A) Proline residue: A1836 - end of helix Proline residue: A1840 - end of helix removed outlier: 4.615A pdb=" N ALA A1847 " --> pdb=" O GLU A1843 " (cutoff:3.500A) Processing helix chain 'A' and resid 1852 through 1861 Processing helix chain 'A' and resid 1896 through 1912 removed outlier: 3.817A pdb=" N SER A1911 " --> pdb=" O ARG A1907 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU A1912 " --> pdb=" O ALA A1908 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 747 through 750 Processing sheet with id=AA2, first strand: chain 'A' and resid 769 through 770 Processing sheet with id=AA3, first strand: chain 'A' and resid 801 through 804 Processing sheet with id=AA4, first strand: chain 'A' and resid 816 through 820 removed outlier: 3.762A pdb=" N THR A 820 " --> pdb=" O GLY A 823 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY A 823 " --> pdb=" O THR A 820 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 866 through 867 removed outlier: 4.742A pdb=" N GLU A 866 " --> pdb=" O VAL A1386 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL A1386 " --> pdb=" O GLU A 866 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 1032 through 1033 removed outlier: 3.506A pdb=" N LEU A1033 " --> pdb=" O LEU A 988 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ALA A 930 " --> pdb=" O VAL A 947 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N VAL A 931 " --> pdb=" O HIS A1041 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1871 through 1872 removed outlier: 3.638A pdb=" N GLU A1871 " --> pdb=" O ARG A1879 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1881 through 1883 210 hydrogen bonds defined for protein. 600 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 23 hydrogen bonds 34 hydrogen bond angles 0 basepair planarities 10 basepair parallelities 31 stacking parallelities Total time for adding SS restraints: 2.18 Time building geometry restraints manager: 3.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 1028 1.31 - 1.44: 2237 1.44 - 1.56: 3854 1.56 - 1.69: 104 1.69 - 1.81: 42 Bond restraints: 7265 Sorted by residual: bond pdb=" N THR A 955 " pdb=" CA THR A 955 " ideal model delta sigma weight residual 1.455 1.489 -0.034 7.00e-03 2.04e+04 2.30e+01 bond pdb=" N ILE A 933 " pdb=" CA ILE A 933 " ideal model delta sigma weight residual 1.460 1.502 -0.042 9.30e-03 1.16e+04 2.00e+01 bond pdb=" N VAL A1804 " pdb=" CA VAL A1804 " ideal model delta sigma weight residual 1.461 1.499 -0.038 9.10e-03 1.21e+04 1.76e+01 bond pdb=" N LYS A 862 " pdb=" CA LYS A 862 " ideal model delta sigma weight residual 1.453 1.486 -0.033 8.30e-03 1.45e+04 1.54e+01 bond pdb=" N ILE A1802 " pdb=" CA ILE A1802 " ideal model delta sigma weight residual 1.456 1.498 -0.042 1.11e-02 8.12e+03 1.45e+01 ... (remaining 7260 not shown) Histogram of bond angle deviations from ideal: 99.64 - 106.57: 534 106.57 - 113.50: 3952 113.50 - 120.43: 2984 120.43 - 127.36: 2497 127.36 - 134.29: 133 Bond angle restraints: 10100 Sorted by residual: angle pdb=" N GLU A1068 " pdb=" CA GLU A1068 " pdb=" C GLU A1068 " ideal model delta sigma weight residual 112.93 101.24 11.69 1.12e+00 7.97e-01 1.09e+02 angle pdb=" N LEU A1065 " pdb=" CA LEU A1065 " pdb=" C LEU A1065 " ideal model delta sigma weight residual 111.28 101.22 10.06 1.09e+00 8.42e-01 8.51e+01 angle pdb=" N GLU A1069 " pdb=" CA GLU A1069 " pdb=" C GLU A1069 " ideal model delta sigma weight residual 112.38 105.22 7.16 1.22e+00 6.72e-01 3.44e+01 angle pdb=" N LEU A1315 " pdb=" CA LEU A1315 " pdb=" C LEU A1315 " ideal model delta sigma weight residual 114.56 107.21 7.35 1.27e+00 6.20e-01 3.35e+01 angle pdb=" N LEU A1061 " pdb=" CA LEU A1061 " pdb=" C LEU A1061 " ideal model delta sigma weight residual 111.71 105.23 6.48 1.15e+00 7.56e-01 3.18e+01 ... (remaining 10095 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.64: 4310 35.64 - 71.27: 161 71.27 - 106.91: 20 106.91 - 142.55: 0 142.55 - 178.18: 1 Dihedral angle restraints: 4492 sinusoidal: 2340 harmonic: 2152 Sorted by residual: dihedral pdb=" O4' U C 1 " pdb=" C1' U C 1 " pdb=" N1 U C 1 " pdb=" C2 U C 1 " ideal model delta sinusoidal sigma weight residual -128.00 50.18 -178.18 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CA GLU A1883 " pdb=" C GLU A1883 " pdb=" N VAL A1884 " pdb=" CA VAL A1884 " ideal model delta harmonic sigma weight residual 180.00 151.52 28.48 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA GLN A1389 " pdb=" C GLN A1389 " pdb=" N ASP A1390 " pdb=" CA ASP A1390 " ideal model delta harmonic sigma weight residual 180.00 153.17 26.83 0 5.00e+00 4.00e-02 2.88e+01 ... (remaining 4489 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 971 0.076 - 0.151: 148 0.151 - 0.226: 33 0.226 - 0.302: 16 0.302 - 0.377: 3 Chirality restraints: 1171 Sorted by residual: chirality pdb=" CA THR A1066 " pdb=" N THR A1066 " pdb=" C THR A1066 " pdb=" CB THR A1066 " both_signs ideal model delta sigma weight residual False 2.53 2.15 0.38 2.00e-01 2.50e+01 3.56e+00 chirality pdb=" CA LEU A 890 " pdb=" N LEU A 890 " pdb=" C LEU A 890 " pdb=" CB LEU A 890 " both_signs ideal model delta sigma weight residual False 2.51 2.84 -0.33 2.00e-01 2.50e+01 2.76e+00 chirality pdb=" CA ASN A 938 " pdb=" N ASN A 938 " pdb=" C ASN A 938 " pdb=" CB ASN A 938 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.65e+00 ... (remaining 1168 not shown) Planarity restraints: 1092 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE A1332 " -0.018 2.00e-02 2.50e+03 3.46e-02 1.20e+01 pdb=" C PHE A1332 " 0.060 2.00e-02 2.50e+03 pdb=" O PHE A1332 " -0.022 2.00e-02 2.50e+03 pdb=" N CYS A1333 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA CYS A1063 " -0.016 2.00e-02 2.50e+03 3.38e-02 1.15e+01 pdb=" C CYS A1063 " 0.058 2.00e-02 2.50e+03 pdb=" O CYS A1063 " -0.022 2.00e-02 2.50e+03 pdb=" N LEU A1064 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG A1314 " 0.017 2.00e-02 2.50e+03 3.30e-02 1.09e+01 pdb=" C ARG A1314 " -0.057 2.00e-02 2.50e+03 pdb=" O ARG A1314 " 0.022 2.00e-02 2.50e+03 pdb=" N LEU A1315 " 0.019 2.00e-02 2.50e+03 ... (remaining 1089 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.49: 18 2.49 - 3.09: 4796 3.09 - 3.70: 10579 3.70 - 4.30: 15726 4.30 - 4.90: 24783 Nonbonded interactions: 55902 Sorted by model distance: nonbonded pdb=" OE2 GLU A1705 " pdb="CA CA A2002 " model vdw 1.891 2.510 nonbonded pdb=" OP1 C C 52 " pdb="CA CA A2001 " model vdw 1.983 2.510 nonbonded pdb=" OP1 U C 23 " pdb="CA CA A2002 " model vdw 2.043 2.510 nonbonded pdb=" O2' U C 24 " pdb=" OP2 A C 25 " model vdw 2.385 2.440 nonbonded pdb=" O SER A 760 " pdb=" OG SER A 760 " model vdw 2.385 2.440 ... (remaining 55897 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 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: 1.010 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: 4.950 Check model and map are aligned: 0.110 Set scattering table: 0.070 Process input model: 24.800 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:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6818 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 : 0.007 0.049 7265 Z= 0.465 Angle : 1.051 11.692 10100 Z= 0.714 Chirality : 0.068 0.377 1171 Planarity : 0.007 0.054 1092 Dihedral : 17.355 178.182 3100 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 0.92 % Allowed : 6.91 % Favored : 92.17 % Cbeta Deviations : 0.29 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.30 (0.26), residues: 715 helix: -1.82 (0.27), residues: 284 sheet: -3.43 (0.51), residues: 49 loop : -2.32 (0.27), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.004 TRP A1048 HIS 0.010 0.002 HIS A1062 PHE 0.017 0.003 PHE A1745 TYR 0.025 0.003 TYR A1754 ARG 0.005 0.001 ARG A 906 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 99 time to evaluate : 0.671 Fit side-chains REVERT: A 895 LYS cc_start: 0.8157 (mppt) cc_final: 0.7644 (ttpp) outliers start: 6 outliers final: 2 residues processed: 104 average time/residue: 0.2600 time to fit residues: 34.0706 Evaluate side-chains 65 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 63 time to evaluate : 0.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1063 CYS Chi-restraints excluded: chain A residue 1705 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 65 optimal weight: 0.7980 chunk 58 optimal weight: 5.9990 chunk 32 optimal weight: 0.9990 chunk 19 optimal weight: 0.6980 chunk 39 optimal weight: 3.9990 chunk 31 optimal weight: 0.5980 chunk 60 optimal weight: 6.9990 chunk 23 optimal weight: 0.9980 chunk 36 optimal weight: 3.9990 chunk 44 optimal weight: 0.4980 chunk 69 optimal weight: 6.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 928 GLN A 938 ASN A 985 GLN A1006 ASN A1029 ASN A1062 HIS A1073 GLN A1293 ASN A1379 ASN A1389 GLN A1689 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6760 moved from start: 0.1818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 7265 Z= 0.173 Angle : 0.605 6.362 10100 Z= 0.311 Chirality : 0.039 0.142 1171 Planarity : 0.005 0.048 1092 Dihedral : 16.728 179.883 1633 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 1.54 % Allowed : 11.52 % Favored : 86.94 % 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: -2.06 (0.29), residues: 715 helix: -0.50 (0.30), residues: 290 sheet: -2.90 (0.53), residues: 51 loop : -1.84 (0.28), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1048 HIS 0.015 0.001 HIS A1062 PHE 0.027 0.002 PHE A 960 TYR 0.036 0.002 TYR A 946 ARG 0.006 0.001 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 72 time to evaluate : 0.748 Fit side-chains REVERT: A 844 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7462 (mt-10) REVERT: A 1357 TYR cc_start: 0.6562 (t80) cc_final: 0.6270 (t80) REVERT: A 1705 GLU cc_start: 0.5168 (OUTLIER) cc_final: 0.4845 (pp20) REVERT: A 1808 MET cc_start: 0.6130 (mmp) cc_final: 0.5886 (mmp) REVERT: A 1859 GLU cc_start: 0.6563 (OUTLIER) cc_final: 0.6263 (mp0) outliers start: 10 outliers final: 6 residues processed: 80 average time/residue: 0.1780 time to fit residues: 19.9378 Evaluate side-chains 66 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 57 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 844 GLU Chi-restraints excluded: chain A residue 879 LEU Chi-restraints excluded: chain A residue 1063 CYS Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1697 ILE Chi-restraints excluded: chain A residue 1705 GLU Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 38 optimal weight: 7.9990 chunk 21 optimal weight: 0.6980 chunk 58 optimal weight: 6.9990 chunk 47 optimal weight: 2.9990 chunk 19 optimal weight: 0.9980 chunk 70 optimal weight: 9.9990 chunk 75 optimal weight: 5.9990 chunk 62 optimal weight: 2.9990 chunk 69 optimal weight: 10.0000 chunk 23 optimal weight: 0.7980 chunk 56 optimal weight: 4.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 850 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6920 moved from start: 0.2370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 7265 Z= 0.287 Angle : 0.662 8.352 10100 Z= 0.339 Chirality : 0.042 0.232 1171 Planarity : 0.006 0.052 1092 Dihedral : 16.708 179.076 1633 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.01 % Favored : 93.99 % Rotamer: Outliers : 2.46 % Allowed : 12.29 % Favored : 85.25 % 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: -1.95 (0.29), residues: 715 helix: -0.44 (0.30), residues: 289 sheet: -1.80 (0.66), residues: 56 loop : -1.92 (0.29), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A1048 HIS 0.007 0.001 HIS A 850 PHE 0.025 0.003 PHE A 945 TYR 0.026 0.002 TYR A1701 ARG 0.008 0.001 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 70 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 54 time to evaluate : 0.809 Fit side-chains REVERT: A 1357 TYR cc_start: 0.6826 (OUTLIER) cc_final: 0.6388 (t80) REVERT: A 1808 MET cc_start: 0.6170 (mmp) cc_final: 0.5782 (mmp) REVERT: A 1859 GLU cc_start: 0.6650 (OUTLIER) cc_final: 0.6162 (mp0) outliers start: 16 outliers final: 7 residues processed: 67 average time/residue: 0.2101 time to fit residues: 19.2112 Evaluate side-chains 57 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 48 time to evaluate : 0.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1750 VAL Chi-restraints excluded: chain A residue 1859 GLU Chi-restraints excluded: chain A residue 1881 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 69 optimal weight: 10.0000 chunk 52 optimal weight: 0.7980 chunk 36 optimal weight: 0.9990 chunk 7 optimal weight: 0.8980 chunk 33 optimal weight: 0.0970 chunk 47 optimal weight: 1.9990 chunk 70 optimal weight: 9.9990 chunk 74 optimal weight: 6.9990 chunk 66 optimal weight: 3.9990 chunk 20 optimal weight: 0.8980 chunk 61 optimal weight: 3.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6815 moved from start: 0.2730 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 7265 Z= 0.165 Angle : 0.547 6.516 10100 Z= 0.281 Chirality : 0.038 0.183 1171 Planarity : 0.005 0.053 1092 Dihedral : 16.475 179.920 1629 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 2.61 % Allowed : 13.52 % Favored : 83.87 % 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: -1.42 (0.30), residues: 715 helix: 0.14 (0.31), residues: 282 sheet: -1.80 (0.66), residues: 56 loop : -1.68 (0.29), residues: 377 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1048 HIS 0.003 0.001 HIS A 850 PHE 0.017 0.002 PHE A 960 TYR 0.022 0.001 TYR A 946 ARG 0.003 0.000 ARG A1368 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 60 time to evaluate : 0.873 Fit side-chains REVERT: A 1357 TYR cc_start: 0.6802 (OUTLIER) cc_final: 0.6397 (t80) REVERT: A 1808 MET cc_start: 0.6280 (mmp) cc_final: 0.5873 (mmp) REVERT: A 1859 GLU cc_start: 0.6580 (OUTLIER) cc_final: 0.6168 (mp0) outliers start: 17 outliers final: 6 residues processed: 69 average time/residue: 0.1898 time to fit residues: 18.1093 Evaluate side-chains 63 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 55 time to evaluate : 0.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1320 ASP Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1554 ILE Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 42 optimal weight: 2.9990 chunk 1 optimal weight: 0.8980 chunk 55 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 63 optimal weight: 4.9990 chunk 51 optimal weight: 0.5980 chunk 0 optimal weight: 3.9990 chunk 38 optimal weight: 6.9990 chunk 66 optimal weight: 6.9990 chunk 18 optimal weight: 0.5980 chunk 25 optimal weight: 2.9990 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.2993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 7265 Z= 0.278 Angle : 0.620 7.539 10100 Z= 0.318 Chirality : 0.041 0.210 1171 Planarity : 0.005 0.055 1092 Dihedral : 16.587 177.490 1629 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Rotamer: Outliers : 2.61 % Allowed : 14.44 % Favored : 82.95 % 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: -1.46 (0.30), residues: 715 helix: -0.01 (0.30), residues: 294 sheet: -1.81 (0.68), residues: 56 loop : -1.63 (0.30), residues: 365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A1048 HIS 0.003 0.001 HIS A1549 PHE 0.017 0.002 PHE A 960 TYR 0.028 0.002 TYR A 946 ARG 0.007 0.001 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 70 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 53 time to evaluate : 0.703 Fit side-chains REVERT: A 1357 TYR cc_start: 0.6852 (OUTLIER) cc_final: 0.6397 (t80) REVERT: A 1705 GLU cc_start: 0.5513 (OUTLIER) cc_final: 0.4968 (pp20) REVERT: A 1859 GLU cc_start: 0.6553 (OUTLIER) cc_final: 0.6098 (mp0) outliers start: 17 outliers final: 9 residues processed: 64 average time/residue: 0.2191 time to fit residues: 18.7745 Evaluate side-chains 61 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 49 time to evaluate : 0.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1041 HIS Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1554 ILE Chi-restraints excluded: chain A residue 1569 CYS Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1705 GLU Chi-restraints excluded: chain A residue 1859 GLU Chi-restraints excluded: chain A residue 1860 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 67 optimal weight: 0.8980 chunk 14 optimal weight: 0.8980 chunk 43 optimal weight: 4.9990 chunk 18 optimal weight: 1.9990 chunk 74 optimal weight: 6.9990 chunk 61 optimal weight: 2.9990 chunk 34 optimal weight: 2.9990 chunk 6 optimal weight: 0.8980 chunk 24 optimal weight: 0.7980 chunk 39 optimal weight: 3.9990 chunk 71 optimal weight: 8.9990 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6892 moved from start: 0.3183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 7265 Z= 0.211 Angle : 0.571 7.424 10100 Z= 0.291 Chirality : 0.039 0.185 1171 Planarity : 0.005 0.054 1092 Dihedral : 16.520 177.487 1629 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.43 % Favored : 93.57 % Rotamer: Outliers : 2.00 % Allowed : 15.98 % Favored : 82.03 % 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: -1.22 (0.31), residues: 715 helix: 0.25 (0.31), residues: 288 sheet: -1.77 (0.69), residues: 56 loop : -1.52 (0.31), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1048 HIS 0.002 0.001 HIS A1339 PHE 0.016 0.002 PHE A 960 TYR 0.026 0.001 TYR A 946 ARG 0.005 0.000 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 54 time to evaluate : 0.736 Fit side-chains REVERT: A 1357 TYR cc_start: 0.6810 (OUTLIER) cc_final: 0.6377 (t80) REVERT: A 1859 GLU cc_start: 0.6589 (OUTLIER) cc_final: 0.6179 (mp0) outliers start: 13 outliers final: 9 residues processed: 62 average time/residue: 0.1852 time to fit residues: 16.1657 Evaluate side-chains 62 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 51 time to evaluate : 0.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1339 HIS Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1554 ILE Chi-restraints excluded: chain A residue 1569 CYS Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 8 optimal weight: 0.0470 chunk 42 optimal weight: 2.9990 chunk 54 optimal weight: 2.9990 chunk 62 optimal weight: 2.9990 chunk 41 optimal weight: 0.0670 chunk 74 optimal weight: 6.9990 chunk 46 optimal weight: 0.6980 chunk 45 optimal weight: 0.7980 chunk 34 optimal weight: 0.1980 chunk 29 optimal weight: 1.9990 chunk 44 optimal weight: 0.9990 overall best weight: 0.3616 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6776 moved from start: 0.3449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 7265 Z= 0.132 Angle : 0.521 7.749 10100 Z= 0.265 Chirality : 0.037 0.148 1171 Planarity : 0.005 0.052 1092 Dihedral : 16.438 178.993 1629 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 2.00 % Allowed : 16.90 % 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: -0.76 (0.31), residues: 715 helix: 0.78 (0.31), residues: 284 sheet: -1.76 (0.69), residues: 56 loop : -1.33 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A1048 HIS 0.003 0.001 HIS A 850 PHE 0.015 0.001 PHE A 960 TYR 0.019 0.001 TYR A 946 ARG 0.004 0.000 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 60 time to evaluate : 0.728 Fit side-chains REVERT: A 1339 HIS cc_start: 0.5185 (OUTLIER) cc_final: 0.4878 (t-170) REVERT: A 1357 TYR cc_start: 0.6798 (OUTLIER) cc_final: 0.6362 (t80) REVERT: A 1859 GLU cc_start: 0.6558 (OUTLIER) cc_final: 0.6133 (mp0) outliers start: 13 outliers final: 6 residues processed: 67 average time/residue: 0.1779 time to fit residues: 16.8387 Evaluate side-chains 64 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 55 time to evaluate : 0.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 879 LEU Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1320 ASP Chi-restraints excluded: chain A residue 1339 HIS Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 22 optimal weight: 3.9990 chunk 14 optimal weight: 0.8980 chunk 47 optimal weight: 1.9990 chunk 50 optimal weight: 0.9990 chunk 36 optimal weight: 4.9990 chunk 6 optimal weight: 0.6980 chunk 58 optimal weight: 0.8980 chunk 67 optimal weight: 0.9990 chunk 71 optimal weight: 8.9990 chunk 64 optimal weight: 4.9990 chunk 69 optimal weight: 5.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6839 moved from start: 0.3494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 7265 Z= 0.189 Angle : 0.568 9.796 10100 Z= 0.288 Chirality : 0.039 0.282 1171 Planarity : 0.005 0.052 1092 Dihedral : 16.464 177.844 1629 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 2.30 % Allowed : 16.59 % 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: -0.83 (0.31), residues: 715 helix: 0.63 (0.31), residues: 284 sheet: -1.75 (0.70), residues: 56 loop : -1.29 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A1048 HIS 0.002 0.001 HIS A1339 PHE 0.019 0.002 PHE A 945 TYR 0.025 0.001 TYR A 946 ARG 0.004 0.000 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 54 time to evaluate : 0.743 Fit side-chains REVERT: A 1339 HIS cc_start: 0.5240 (OUTLIER) cc_final: 0.4938 (t-170) REVERT: A 1357 TYR cc_start: 0.6825 (OUTLIER) cc_final: 0.6320 (t80) REVERT: A 1705 GLU cc_start: 0.5402 (OUTLIER) cc_final: 0.4831 (pp20) REVERT: A 1859 GLU cc_start: 0.6508 (OUTLIER) cc_final: 0.5977 (mp0) outliers start: 15 outliers final: 7 residues processed: 65 average time/residue: 0.2081 time to fit residues: 18.6805 Evaluate side-chains 64 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 53 time to evaluate : 0.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1320 ASP Chi-restraints excluded: chain A residue 1339 HIS Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1569 CYS Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1705 GLU Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 71 optimal weight: 5.9990 chunk 41 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 chunk 54 optimal weight: 0.5980 chunk 21 optimal weight: 3.9990 chunk 62 optimal weight: 1.9990 chunk 65 optimal weight: 0.9990 chunk 68 optimal weight: 5.9990 chunk 45 optimal weight: 0.8980 chunk 73 optimal weight: 5.9990 chunk 44 optimal weight: 0.9980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6835 moved from start: 0.3602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7265 Z= 0.180 Angle : 0.566 10.137 10100 Z= 0.285 Chirality : 0.038 0.221 1171 Planarity : 0.005 0.052 1092 Dihedral : 16.449 178.077 1629 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.87 % Favored : 94.13 % Rotamer: Outliers : 1.69 % Allowed : 17.36 % Favored : 80.95 % 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: -0.80 (0.31), residues: 715 helix: 0.62 (0.31), residues: 285 sheet: -1.68 (0.72), residues: 56 loop : -1.27 (0.32), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A1048 HIS 0.003 0.001 HIS A1339 PHE 0.017 0.001 PHE A 945 TYR 0.024 0.001 TYR A 946 ARG 0.003 0.000 ARG A1855 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 56 time to evaluate : 0.712 Fit side-chains REVERT: A 1339 HIS cc_start: 0.5214 (OUTLIER) cc_final: 0.4923 (t-170) REVERT: A 1357 TYR cc_start: 0.6821 (OUTLIER) cc_final: 0.6327 (t80) REVERT: A 1859 GLU cc_start: 0.6497 (OUTLIER) cc_final: 0.5839 (mp0) outliers start: 11 outliers final: 8 residues processed: 64 average time/residue: 0.1619 time to fit residues: 15.0582 Evaluate side-chains 66 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 55 time to evaluate : 0.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 879 LEU Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1320 ASP Chi-restraints excluded: chain A residue 1339 HIS Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1569 CYS Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 34 optimal weight: 0.8980 chunk 50 optimal weight: 1.9990 chunk 76 optimal weight: 5.9990 chunk 70 optimal weight: 8.9990 chunk 61 optimal weight: 6.9990 chunk 6 optimal weight: 2.9990 chunk 47 optimal weight: 1.9990 chunk 37 optimal weight: 0.5980 chunk 48 optimal weight: 0.9980 chunk 65 optimal weight: 3.9990 chunk 18 optimal weight: 0.7980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.3664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7265 Z= 0.212 Angle : 0.584 8.567 10100 Z= 0.295 Chirality : 0.039 0.237 1171 Planarity : 0.005 0.052 1092 Dihedral : 16.469 177.156 1629 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Rotamer: Outliers : 2.00 % Allowed : 17.20 % Favored : 80.80 % 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: -0.90 (0.31), residues: 715 helix: 0.49 (0.31), residues: 285 sheet: -1.63 (0.73), residues: 56 loop : -1.30 (0.32), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1048 HIS 0.003 0.001 HIS A1549 PHE 0.017 0.002 PHE A 945 TYR 0.027 0.001 TYR A 946 ARG 0.005 0.000 ARG A1855 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1430 Ramachandran restraints generated. 715 Oldfield, 0 Emsley, 715 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 54 time to evaluate : 0.770 Fit side-chains REVERT: A 1339 HIS cc_start: 0.5279 (OUTLIER) cc_final: 0.4943 (t-170) REVERT: A 1357 TYR cc_start: 0.6788 (OUTLIER) cc_final: 0.6290 (t80) REVERT: A 1705 GLU cc_start: 0.5473 (OUTLIER) cc_final: 0.4963 (pp20) REVERT: A 1859 GLU cc_start: 0.6513 (OUTLIER) cc_final: 0.5887 (mp0) outliers start: 13 outliers final: 7 residues processed: 64 average time/residue: 0.1673 time to fit residues: 15.5332 Evaluate side-chains 64 residues out of total 651 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 53 time to evaluate : 0.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 798 THR Chi-restraints excluded: chain A residue 946 TYR Chi-restraints excluded: chain A residue 1066 THR Chi-restraints excluded: chain A residue 1320 ASP Chi-restraints excluded: chain A residue 1339 HIS Chi-restraints excluded: chain A residue 1357 TYR Chi-restraints excluded: chain A residue 1569 CYS Chi-restraints excluded: chain A residue 1668 ASN Chi-restraints excluded: chain A residue 1688 THR Chi-restraints excluded: chain A residue 1705 GLU Chi-restraints excluded: chain A residue 1859 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 77 random chunks: chunk 56 optimal weight: 4.9990 chunk 9 optimal weight: 0.9980 chunk 16 optimal weight: 0.9990 chunk 61 optimal weight: 7.9990 chunk 25 optimal weight: 0.7980 chunk 62 optimal weight: 1.9990 chunk 7 optimal weight: 0.9990 chunk 11 optimal weight: 0.7980 chunk 53 optimal weight: 0.0370 chunk 3 optimal weight: 0.5980 chunk 44 optimal weight: 0.0980 overall best weight: 0.4658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4564 r_free = 0.4564 target = 0.201453 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4178 r_free = 0.4178 target = 0.161490 restraints weight = 8430.046| |-----------------------------------------------------------------------------| r_work (start): 0.4152 rms_B_bonded: 2.33 r_work: 0.3986 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.3986 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.3856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 7265 Z= 0.145 Angle : 0.539 8.264 10100 Z= 0.272 Chirality : 0.037 0.192 1171 Planarity : 0.005 0.051 1092 Dihedral : 16.357 178.569 1629 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 1.54 % Allowed : 17.67 % Favored : 80.80 % 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: -0.61 (0.32), residues: 715 helix: 0.83 (0.32), residues: 285 sheet: -1.58 (0.72), residues: 56 loop : -1.20 (0.32), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A1048 HIS 0.003 0.001 HIS A1339 PHE 0.014 0.001 PHE A 945 TYR 0.020 0.001 TYR A 946 ARG 0.003 0.000 ARG A 763 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1614.24 seconds wall clock time: 30 minutes 5.69 seconds (1805.69 seconds total)