Starting phenix.real_space_refine on Sun Apr 27 05:39:47 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.cif Found real_map, /net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.map" model { file = "/net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8oo9_17007/04_2025/8oo9_17007.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.014 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: 8 Type Number sf(0) Gaussians Al 1 5.89 5 P 44 5.49 5 Mg 1 5.21 5 S 24 5.16 5 C 2737 2.51 5 N 802 2.21 5 O 903 1.98 5 F 4 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib" Total number of atoms: 4516 Number of models: 1 Model: "" Number of chains: 4 Chain: "G" Number of atoms: 3622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 439, 3622 Classifications: {'peptide': 439} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 425} Chain breaks: 3 Chain: "K" Number of atoms: 431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 431 Classifications: {'DNA': 21} Link IDs: {'rna3p': 20} Chain: "L" Number of atoms: 430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 430 Classifications: {'DNA': 21} Link IDs: {'rna3p': 20} Chain: "G" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' MG': 1, 'ADP': 1, 'ALF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Time building chain proxies: 4.23, per 1000 atoms: 0.94 Number of scatterers: 4516 At special positions: 0 Unit cell: (78.09, 78.912, 83.022, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) S 24 16.00 P 44 15.00 Al 1 13.00 Mg 1 11.99 F 4 9.00 O 903 8.00 N 802 7.00 C 2737 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.35 Conformation dependent library (CDL) restraints added in 438.8 milliseconds 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 836 Finding SS restraints... Secondary structure from input PDB file: 23 helices and 3 sheets defined 54.2% alpha, 10.9% beta 14 base pairs and 38 stacking pairs defined. Time for finding SS restraints: 1.80 Creating SS restraints... Processing helix chain 'G' and resid 973 through 989 Processing helix chain 'G' and resid 1002 through 1019 removed outlier: 3.602A pdb=" N GLN G1006 " --> pdb=" O GLY G1002 " (cutoff:3.500A) Processing helix chain 'G' and resid 1029 through 1031 No H-bonds generated for 'chain 'G' and resid 1029 through 1031' Processing helix chain 'G' and resid 1032 through 1044 Processing helix chain 'G' and resid 1055 through 1063 Processing helix chain 'G' and resid 1064 through 1066 No H-bonds generated for 'chain 'G' and resid 1064 through 1066' Processing helix chain 'G' and resid 1087 through 1092 Processing helix chain 'G' and resid 1092 through 1097 Processing helix chain 'G' and resid 1108 through 1112 Processing helix chain 'G' and resid 1117 through 1125 Processing helix chain 'G' and resid 1142 through 1154 removed outlier: 3.658A pdb=" N LEU G1149 " --> pdb=" O GLU G1145 " (cutoff:3.500A) Processing helix chain 'G' and resid 1187 through 1194 removed outlier: 3.707A pdb=" N MET G1192 " --> pdb=" O LYS G1188 " (cutoff:3.500A) Processing helix chain 'G' and resid 1202 through 1207 Processing helix chain 'G' and resid 1223 through 1235 Processing helix chain 'G' and resid 1236 through 1239 Processing helix chain 'G' and resid 1257 through 1270 removed outlier: 3.740A pdb=" N MET G1262 " --> pdb=" O MET G1258 " (cutoff:3.500A) Processing helix chain 'G' and resid 1270 through 1275 removed outlier: 3.945A pdb=" N PHE G1274 " --> pdb=" O HIS G1270 " (cutoff:3.500A) Processing helix chain 'G' and resid 1544 through 1551 Processing helix chain 'G' and resid 1552 through 1568 removed outlier: 3.730A pdb=" N GLU G1567 " --> pdb=" O ARG G1563 " (cutoff:3.500A) Processing helix chain 'G' and resid 1578 through 1592 removed outlier: 3.737A pdb=" N ILE G1582 " --> pdb=" O MET G1578 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU G1586 " --> pdb=" O ILE G1582 " (cutoff:3.500A) Processing helix chain 'G' and resid 1604 through 1618 Processing helix chain 'G' and resid 1651 through 1660 Processing helix chain 'G' and resid 1681 through 1700 removed outlier: 3.866A pdb=" N ARG G1685 " --> pdb=" O THR G1681 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS G1693 " --> pdb=" O ARG G1689 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU G1694 " --> pdb=" O ALA G1690 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU G1695 " --> pdb=" O LEU G1691 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'G' and resid 1049 through 1052 removed outlier: 4.751A pdb=" N SER G1085 " --> pdb=" O TYR G1052 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N PHE G1024 " --> pdb=" O MET G1082 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N THR G1084 " --> pdb=" O PHE G1024 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N VAL G1026 " --> pdb=" O THR G1084 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N LEU G1025 " --> pdb=" O ILE G1105 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N MET G1104 " --> pdb=" O LEU G1132 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N LEU G1134 " --> pdb=" O MET G1104 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LEU G1106 " --> pdb=" O LEU G1134 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY G 993 " --> pdb=" O ARG G1131 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU G1133 " --> pdb=" O GLY G 993 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N ILE G 994 " --> pdb=" O LEU G1199 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 1100 through 1101 Processing sheet with id=AA3, first strand: chain 'G' and resid 1214 through 1220 removed outlier: 6.257A pdb=" N ILE G1214 " --> pdb=" O VAL G1673 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N ARG G1675 " --> pdb=" O ILE G1214 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N ILE G1216 " --> pdb=" O ARG G1675 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N ILE G1677 " --> pdb=" O ILE G1216 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N VAL G1218 " --> pdb=" O ILE G1677 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N VAL G1643 " --> pdb=" O TYR G1674 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N LEU G1676 " --> pdb=" O VAL G1643 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N PHE G1645 " --> pdb=" O LEU G1676 " (cutoff:3.500A) removed outlier: 8.311A pdb=" N THR G1678 " --> pdb=" O PHE G1645 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N LEU G1573 " --> pdb=" O ILE G1644 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N VAL G1572 " --> pdb=" O PHE G1624 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N LEU G1626 " --> pdb=" O VAL G1572 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N LEU G1574 " --> pdb=" O LEU G1626 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N CYS G1597 " --> pdb=" O LEU G1625 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N SER G1627 " --> pdb=" O CYS G1597 " (cutoff:3.500A) removed outlier: 7.731A pdb=" N LEU G1599 " --> pdb=" O SER G1627 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 143 hydrogen bonds defined for protein. 420 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 34 hydrogen bonds 68 hydrogen bond angles 0 basepair planarities 14 basepair parallelities 38 stacking parallelities Total time for adding SS restraints: 1.76 Time building geometry restraints manager: 1.56 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: 1330 1.34 - 1.46: 1151 1.46 - 1.58: 2088 1.58 - 1.70: 78 1.70 - 1.82: 46 Bond restraints: 4693 Sorted by residual: bond pdb=" F1 ALF G2003 " pdb="AL ALF G2003 " ideal model delta sigma weight residual 1.684 1.799 -0.115 2.00e-02 2.50e+03 3.33e+01 bond pdb=" F3 ALF G2003 " pdb="AL ALF G2003 " ideal model delta sigma weight residual 1.685 1.795 -0.110 2.00e-02 2.50e+03 3.03e+01 bond pdb=" F4 ALF G2003 " pdb="AL ALF G2003 " ideal model delta sigma weight residual 1.686 1.778 -0.092 2.00e-02 2.50e+03 2.09e+01 bond pdb=" F2 ALF G2003 " pdb="AL ALF G2003 " ideal model delta sigma weight residual 1.685 1.775 -0.090 2.00e-02 2.50e+03 2.02e+01 bond pdb=" C4' DG L -36 " pdb=" C3' DG L -36 " ideal model delta sigma weight residual 1.523 1.587 -0.064 2.00e-02 2.50e+03 1.04e+01 ... (remaining 4688 not shown) Histogram of bond angle deviations from ideal: 0.00 - 14.01: 6506 14.01 - 28.02: 4 28.02 - 42.04: 0 42.04 - 56.05: 0 56.05 - 70.06: 2 Bond angle restraints: 6512 Sorted by residual: angle pdb=" F3 ALF G2003 " pdb="AL ALF G2003 " pdb=" F4 ALF G2003 " ideal model delta sigma weight residual 109.63 179.69 -70.06 3.00e+00 1.11e-01 5.45e+02 angle pdb=" F1 ALF G2003 " pdb="AL ALF G2003 " pdb=" F2 ALF G2003 " ideal model delta sigma weight residual 108.68 178.52 -69.84 3.00e+00 1.11e-01 5.42e+02 angle pdb=" F1 ALF G2003 " pdb="AL ALF G2003 " pdb=" F4 ALF G2003 " ideal model delta sigma weight residual 109.02 88.48 20.54 3.00e+00 1.11e-01 4.69e+01 angle pdb=" F2 ALF G2003 " pdb="AL ALF G2003 " pdb=" F4 ALF G2003 " ideal model delta sigma weight residual 110.21 90.04 20.17 3.00e+00 1.11e-01 4.52e+01 angle pdb=" F2 ALF G2003 " pdb="AL ALF G2003 " pdb=" F3 ALF G2003 " ideal model delta sigma weight residual 109.59 89.92 19.67 3.00e+00 1.11e-01 4.30e+01 ... (remaining 6507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.81: 2477 32.81 - 65.62: 214 65.62 - 98.43: 7 98.43 - 131.25: 2 131.25 - 164.06: 1 Dihedral angle restraints: 2701 sinusoidal: 1412 harmonic: 1289 Sorted by residual: dihedral pdb=" O1B ADP G2001 " pdb=" O3A ADP G2001 " pdb=" PB ADP G2001 " pdb=" PA ADP G2001 " ideal model delta sinusoidal sigma weight residual 300.00 135.94 164.06 1 2.00e+01 2.50e-03 4.71e+01 dihedral pdb=" C5' ADP G2001 " pdb=" O5' ADP G2001 " pdb=" PA ADP G2001 " pdb=" O2A ADP G2001 " ideal model delta sinusoidal sigma weight residual 300.00 169.04 130.97 1 2.00e+01 2.50e-03 3.97e+01 dihedral pdb=" O2A ADP G2001 " pdb=" O3A ADP G2001 " pdb=" PA ADP G2001 " pdb=" PB ADP G2001 " ideal model delta sinusoidal sigma weight residual -60.00 53.46 -113.46 1 2.00e+01 2.50e-03 3.36e+01 ... (remaining 2698 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 442 0.054 - 0.107: 219 0.107 - 0.160: 49 0.160 - 0.214: 8 0.214 - 0.267: 2 Chirality restraints: 720 Sorted by residual: chirality pdb=" CB ILE G1582 " pdb=" CA ILE G1582 " pdb=" CG1 ILE G1582 " pdb=" CG2 ILE G1582 " both_signs ideal model delta sigma weight residual False 2.64 2.38 0.27 2.00e-01 2.50e+01 1.79e+00 chirality pdb=" C2' ADP G2001 " pdb=" C1' ADP G2001 " pdb=" C3' ADP G2001 " pdb=" O2' ADP G2001 " both_signs ideal model delta sigma weight residual False -2.51 -2.73 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CB ILE G1701 " pdb=" CA ILE G1701 " pdb=" CG1 ILE G1701 " pdb=" CG2 ILE G1701 " both_signs ideal model delta sigma weight residual False 2.64 2.85 -0.21 2.00e-01 2.50e+01 1.10e+00 ... (remaining 717 not shown) Planarity restraints: 667 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DC K 33 " -0.071 2.00e-02 2.50e+03 3.63e-02 2.97e+01 pdb=" N1 DC K 33 " 0.077 2.00e-02 2.50e+03 pdb=" C2 DC K 33 " 0.011 2.00e-02 2.50e+03 pdb=" O2 DC K 33 " 0.004 2.00e-02 2.50e+03 pdb=" N3 DC K 33 " -0.004 2.00e-02 2.50e+03 pdb=" C4 DC K 33 " -0.009 2.00e-02 2.50e+03 pdb=" N4 DC K 33 " -0.020 2.00e-02 2.50e+03 pdb=" C5 DC K 33 " -0.004 2.00e-02 2.50e+03 pdb=" C6 DC K 33 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC L -25 " 0.059 2.00e-02 2.50e+03 3.28e-02 2.43e+01 pdb=" N1 DC L -25 " -0.075 2.00e-02 2.50e+03 pdb=" C2 DC L -25 " -0.015 2.00e-02 2.50e+03 pdb=" O2 DC L -25 " 0.000 2.00e-02 2.50e+03 pdb=" N3 DC L -25 " 0.010 2.00e-02 2.50e+03 pdb=" C4 DC L -25 " 0.008 2.00e-02 2.50e+03 pdb=" N4 DC L -25 " 0.013 2.00e-02 2.50e+03 pdb=" C5 DC L -25 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DC L -25 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC L -28 " 0.048 2.00e-02 2.50e+03 2.77e-02 1.73e+01 pdb=" N1 DC L -28 " -0.066 2.00e-02 2.50e+03 pdb=" C2 DC L -28 " -0.011 2.00e-02 2.50e+03 pdb=" O2 DC L -28 " 0.002 2.00e-02 2.50e+03 pdb=" N3 DC L -28 " 0.008 2.00e-02 2.50e+03 pdb=" C4 DC L -28 " 0.006 2.00e-02 2.50e+03 pdb=" N4 DC L -28 " 0.010 2.00e-02 2.50e+03 pdb=" C5 DC L -28 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DC L -28 " 0.002 2.00e-02 2.50e+03 ... (remaining 664 not shown) Histogram of nonbonded interaction distances: 1.88 - 2.48: 13 2.48 - 3.09: 3126 3.09 - 3.69: 7057 3.69 - 4.30: 11365 4.30 - 4.90: 17524 Nonbonded interactions: 39085 Sorted by model distance: nonbonded pdb="MG MG G2002 " pdb=" F3 ALF G2003 " model vdw 1.879 2.120 nonbonded pdb=" O2B ADP G2001 " pdb="MG MG G2002 " model vdw 2.007 2.170 nonbonded pdb=" N2 DG K 40 " pdb=" O2 DC L -40 " model vdw 2.323 3.120 nonbonded pdb=" O TYR G 975 " pdb=" NH1 ARG G1201 " model vdw 2.327 3.120 nonbonded pdb=" NH2 ARG G1608 " pdb=" OP2 DC L -28 " model vdw 2.366 3.120 ... (remaining 39080 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 3.590 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.200 Check model and map are aligned: 0.030 Set scattering table: 0.050 Process input model: 18.240 Find NCS groups from input model: 0.050 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:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 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 : 0.013 0.534 4694 Z= 0.898 Angle : 1.701 70.061 6512 Z= 0.727 Chirality : 0.064 0.267 720 Planarity : 0.013 0.140 667 Dihedral : 20.609 164.056 1865 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 0.00 % Allowed : 0.76 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -2.21 (0.37), residues: 431 helix: -1.96 (0.28), residues: 215 sheet: -0.20 (0.76), residues: 54 loop : -0.88 (0.50), residues: 162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.004 TRP G1650 HIS 0.011 0.002 HIS G1663 PHE 0.039 0.005 PHE G1079 TYR 0.025 0.006 TYR G1588 ARG 0.036 0.004 ARG G1201 Details of bonding type rmsd hydrogen bonds : bond 0.22094 ( 177) hydrogen bonds : angle 8.94698 ( 488) covalent geometry : bond 0.01012 ( 4693) covalent geometry : angle 1.70081 ( 6512) Misc. bond : bond 0.53368 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 117 time to evaluate : 0.462 Fit side-chains revert: symmetry clash REVERT: G 1001 LEU cc_start: 0.8600 (mt) cc_final: 0.8312 (mm) REVERT: G 1020 ILE cc_start: 0.7443 (mm) cc_final: 0.7217 (mt) REVERT: G 1143 MET cc_start: 0.8052 (mmp) cc_final: 0.7527 (mmt) REVERT: G 1186 GLN cc_start: 0.5578 (pm20) cc_final: 0.5134 (tt0) REVERT: G 1224 TYR cc_start: 0.7796 (p90) cc_final: 0.7327 (p90) REVERT: G 1240 MET cc_start: 0.7127 (mmm) cc_final: 0.6864 (mmt) REVERT: G 1585 MET cc_start: 0.8656 (tpt) cc_final: 0.8376 (tpp) outliers start: 0 outliers final: 0 residues processed: 117 average time/residue: 0.2775 time to fit residues: 37.5277 Evaluate side-chains 63 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 63 time to evaluate : 0.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 39 optimal weight: 0.9980 chunk 35 optimal weight: 0.7980 chunk 19 optimal weight: 0.0870 chunk 12 optimal weight: 0.5980 chunk 24 optimal weight: 0.6980 chunk 36 optimal weight: 0.9980 chunk 14 optimal weight: 0.5980 chunk 22 optimal weight: 0.9990 chunk 27 optimal weight: 0.7980 chunk 42 optimal weight: 0.7980 chunk 23 optimal weight: 0.7980 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1663 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.107462 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.093594 restraints weight = 7530.370| |-----------------------------------------------------------------------------| r_work (start): 0.3430 rms_B_bonded: 0.86 r_work: 0.3322 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.3209 rms_B_bonded: 3.16 restraints_weight: 0.2500 r_work (final): 0.3209 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7795 moved from start: 0.2823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 4694 Z= 0.194 Angle : 1.065 29.856 6512 Z= 0.449 Chirality : 0.040 0.147 720 Planarity : 0.005 0.065 667 Dihedral : 24.589 145.925 947 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 0.76 % Allowed : 7.56 % Favored : 91.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.99 (0.39), residues: 431 helix: -0.70 (0.31), residues: 227 sheet: -0.23 (0.68), residues: 65 loop : -0.41 (0.55), residues: 139 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP G1650 HIS 0.003 0.001 HIS G1663 PHE 0.014 0.002 PHE G1264 TYR 0.010 0.001 TYR G 975 ARG 0.006 0.001 ARG G1201 Details of bonding type rmsd hydrogen bonds : bond 0.05689 ( 177) hydrogen bonds : angle 5.40257 ( 488) covalent geometry : bond 0.00431 ( 4693) covalent geometry : angle 1.06468 ( 6512) Misc. bond : bond 0.00078 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 73 time to evaluate : 0.527 Fit side-chains revert: symmetry clash REVERT: G 999 MET cc_start: 0.7622 (mpp) cc_final: 0.7146 (mpp) REVERT: G 1047 PHE cc_start: 0.8722 (m-80) cc_final: 0.8438 (m-80) REVERT: G 1186 GLN cc_start: 0.5459 (pm20) cc_final: 0.4888 (pt0) REVERT: G 1224 TYR cc_start: 0.7912 (p90) cc_final: 0.7637 (p90) REVERT: G 1688 LYS cc_start: 0.7501 (OUTLIER) cc_final: 0.6975 (tttp) outliers start: 3 outliers final: 1 residues processed: 75 average time/residue: 0.2289 time to fit residues: 20.7903 Evaluate side-chains 60 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 58 time to evaluate : 0.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1688 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 9 optimal weight: 0.6980 chunk 38 optimal weight: 0.9990 chunk 31 optimal weight: 0.0970 chunk 19 optimal weight: 0.0050 chunk 22 optimal weight: 0.1980 chunk 7 optimal weight: 0.9980 chunk 46 optimal weight: 0.9990 chunk 24 optimal weight: 0.6980 chunk 3 optimal weight: 1.9990 chunk 41 optimal weight: 0.3980 chunk 15 optimal weight: 0.6980 overall best weight: 0.2792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1035 ASN G1144 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.109193 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3474 r_free = 0.3474 target = 0.095317 restraints weight = 7476.022| |-----------------------------------------------------------------------------| r_work (start): 0.3472 rms_B_bonded: 0.87 r_work: 0.3359 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.3242 rms_B_bonded: 3.21 restraints_weight: 0.2500 r_work (final): 0.3242 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 0.3511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 4694 Z= 0.141 Angle : 1.011 29.743 6512 Z= 0.413 Chirality : 0.036 0.125 720 Planarity : 0.004 0.036 667 Dihedral : 24.139 127.329 947 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.01 % Allowed : 10.58 % Favored : 88.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.39 (0.40), residues: 431 helix: -0.05 (0.33), residues: 228 sheet: -0.09 (0.68), residues: 67 loop : -0.40 (0.55), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP G1053 HIS 0.007 0.001 HIS G1191 PHE 0.009 0.001 PHE G1615 TYR 0.009 0.001 TYR G 975 ARG 0.006 0.001 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04336 ( 177) hydrogen bonds : angle 4.84729 ( 488) covalent geometry : bond 0.00301 ( 4693) covalent geometry : angle 1.01082 ( 6512) Misc. bond : bond 0.00047 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 70 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 66 time to evaluate : 0.481 Fit side-chains revert: symmetry clash REVERT: G 1047 PHE cc_start: 0.8746 (m-80) cc_final: 0.8512 (m-80) outliers start: 4 outliers final: 2 residues processed: 68 average time/residue: 0.2191 time to fit residues: 18.3015 Evaluate side-chains 58 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 56 time to evaluate : 0.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 3 optimal weight: 0.6980 chunk 30 optimal weight: 0.9990 chunk 37 optimal weight: 0.5980 chunk 26 optimal weight: 0.6980 chunk 18 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 4 optimal weight: 0.5980 chunk 28 optimal weight: 0.5980 chunk 24 optimal weight: 0.9980 chunk 15 optimal weight: 0.8980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1097 GLN ** G1692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.105717 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.092216 restraints weight = 7457.469| |-----------------------------------------------------------------------------| r_work (start): 0.3411 rms_B_bonded: 0.87 r_work: 0.3298 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.3181 rms_B_bonded: 3.17 restraints_weight: 0.2500 r_work (final): 0.3181 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.3784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 4694 Z= 0.196 Angle : 1.043 30.438 6512 Z= 0.431 Chirality : 0.039 0.125 720 Planarity : 0.004 0.053 667 Dihedral : 24.224 114.291 947 Min Nonbonded Distance : 1.949 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.01 % Allowed : 13.60 % Favored : 85.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.40), residues: 431 helix: -0.07 (0.33), residues: 228 sheet: -0.22 (0.67), residues: 67 loop : -0.58 (0.53), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP G1650 HIS 0.003 0.001 HIS G1191 PHE 0.011 0.002 PHE G1079 TYR 0.013 0.001 TYR G 975 ARG 0.005 0.001 ARG G1201 Details of bonding type rmsd hydrogen bonds : bond 0.04770 ( 177) hydrogen bonds : angle 4.92425 ( 488) covalent geometry : bond 0.00443 ( 4693) covalent geometry : angle 1.04263 ( 6512) Misc. bond : bond 0.00049 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 56 time to evaluate : 0.476 Fit side-chains revert: symmetry clash REVERT: G 1047 PHE cc_start: 0.8816 (m-80) cc_final: 0.8535 (m-80) outliers start: 4 outliers final: 4 residues processed: 59 average time/residue: 0.2025 time to fit residues: 14.9105 Evaluate side-chains 56 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 52 time to evaluate : 0.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 1 optimal weight: 1.9990 chunk 27 optimal weight: 0.5980 chunk 15 optimal weight: 0.5980 chunk 14 optimal weight: 0.6980 chunk 28 optimal weight: 0.6980 chunk 11 optimal weight: 0.8980 chunk 45 optimal weight: 1.9990 chunk 8 optimal weight: 0.8980 chunk 25 optimal weight: 0.0070 chunk 31 optimal weight: 0.6980 chunk 43 optimal weight: 1.9990 overall best weight: 0.5198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1097 GLN ** G1692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.106057 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.092639 restraints weight = 7593.451| |-----------------------------------------------------------------------------| r_work (start): 0.3421 rms_B_bonded: 0.88 r_work: 0.3306 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3191 rms_B_bonded: 3.16 restraints_weight: 0.2500 r_work (final): 0.3191 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.4036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.024 4694 Z= 0.169 Angle : 1.018 29.702 6512 Z= 0.416 Chirality : 0.037 0.122 720 Planarity : 0.004 0.045 667 Dihedral : 23.854 106.179 947 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 5.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.76 % Allowed : 13.35 % Favored : 84.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.51 (0.40), residues: 431 helix: 0.01 (0.33), residues: 228 sheet: -0.33 (0.66), residues: 67 loop : -0.64 (0.54), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP G1650 HIS 0.002 0.000 HIS G1191 PHE 0.010 0.001 PHE G1047 TYR 0.009 0.001 TYR G 975 ARG 0.004 0.000 ARG G1689 Details of bonding type rmsd hydrogen bonds : bond 0.04421 ( 177) hydrogen bonds : angle 4.77489 ( 488) covalent geometry : bond 0.00378 ( 4693) covalent geometry : angle 1.01822 ( 6512) Misc. bond : bond 0.00012 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 56 time to evaluate : 0.428 Fit side-chains revert: symmetry clash REVERT: G 999 MET cc_start: 0.7636 (mpp) cc_final: 0.7112 (mpp) outliers start: 7 outliers final: 4 residues processed: 62 average time/residue: 0.1962 time to fit residues: 15.1489 Evaluate side-chains 57 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 53 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 45 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 15 optimal weight: 0.6980 chunk 1 optimal weight: 1.9990 chunk 42 optimal weight: 0.5980 chunk 22 optimal weight: 0.4980 chunk 6 optimal weight: 0.7980 chunk 39 optimal weight: 0.7980 chunk 23 optimal weight: 0.5980 chunk 46 optimal weight: 0.9990 chunk 12 optimal weight: 0.6980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1097 GLN G1140 GLN ** G1692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.104999 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.091909 restraints weight = 7492.746| |-----------------------------------------------------------------------------| r_work (start): 0.3403 rms_B_bonded: 0.87 r_work: 0.3290 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.3174 rms_B_bonded: 3.14 restraints_weight: 0.2500 r_work (final): 0.3174 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7849 moved from start: 0.4241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 4694 Z= 0.189 Angle : 1.034 30.588 6512 Z= 0.425 Chirality : 0.038 0.130 720 Planarity : 0.005 0.050 667 Dihedral : 23.898 106.346 947 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.27 % Allowed : 13.10 % Favored : 84.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.62 (0.40), residues: 431 helix: -0.02 (0.34), residues: 227 sheet: -0.46 (0.65), residues: 67 loop : -0.77 (0.54), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP G1650 HIS 0.002 0.001 HIS G1191 PHE 0.014 0.002 PHE G1047 TYR 0.021 0.002 TYR G1591 ARG 0.007 0.001 ARG G1689 Details of bonding type rmsd hydrogen bonds : bond 0.04677 ( 177) hydrogen bonds : angle 4.80789 ( 488) covalent geometry : bond 0.00429 ( 4693) covalent geometry : angle 1.03434 ( 6512) Misc. bond : bond 0.00022 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 56 time to evaluate : 0.440 Fit side-chains revert: symmetry clash REVERT: G 999 MET cc_start: 0.7666 (mpp) cc_final: 0.7107 (mpp) REVERT: G 1131 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.6876 (mtp85) REVERT: G 1240 MET cc_start: 0.7303 (mpp) cc_final: 0.7034 (mpp) outliers start: 9 outliers final: 7 residues processed: 64 average time/residue: 0.2155 time to fit residues: 16.8654 Evaluate side-chains 61 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 53 time to evaluate : 0.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 968 LEU Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1032 THR Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1131 ARG Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 45 optimal weight: 1.9990 chunk 36 optimal weight: 0.6980 chunk 8 optimal weight: 0.7980 chunk 16 optimal weight: 0.6980 chunk 18 optimal weight: 0.7980 chunk 27 optimal weight: 1.9990 chunk 11 optimal weight: 0.6980 chunk 17 optimal weight: 0.6980 chunk 21 optimal weight: 2.9990 chunk 22 optimal weight: 1.9990 chunk 41 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G1692 GLN ** 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 = 0.3610 r_free = 0.3610 target = 0.104175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.091241 restraints weight = 7529.253| |-----------------------------------------------------------------------------| r_work (start): 0.3392 rms_B_bonded: 0.87 r_work: 0.3278 rms_B_bonded: 1.87 restraints_weight: 0.5000 r_work: 0.3160 rms_B_bonded: 3.17 restraints_weight: 0.2500 r_work (final): 0.3160 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.4319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.029 4694 Z= 0.205 Angle : 1.041 30.913 6512 Z= 0.428 Chirality : 0.039 0.134 720 Planarity : 0.004 0.042 667 Dihedral : 23.799 108.290 947 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 2.52 % Allowed : 13.35 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.74 (0.40), residues: 431 helix: -0.07 (0.34), residues: 227 sheet: -0.60 (0.65), residues: 67 loop : -0.87 (0.54), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP G1650 HIS 0.002 0.001 HIS G1080 PHE 0.014 0.002 PHE G1047 TYR 0.014 0.002 TYR G1591 ARG 0.007 0.001 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04852 ( 177) hydrogen bonds : angle 4.82896 ( 488) covalent geometry : bond 0.00468 ( 4693) covalent geometry : angle 1.04079 ( 6512) Misc. bond : bond 0.00044 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 52 time to evaluate : 0.448 Fit side-chains revert: symmetry clash REVERT: G 966 LYS cc_start: 0.8177 (mmmt) cc_final: 0.7848 (tptp) REVERT: G 1001 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8266 (mm) REVERT: G 1131 ARG cc_start: 0.8107 (OUTLIER) cc_final: 0.6884 (mtt90) outliers start: 10 outliers final: 8 residues processed: 60 average time/residue: 0.2174 time to fit residues: 16.1461 Evaluate side-chains 61 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 51 time to evaluate : 0.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 968 LEU Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1001 LEU Chi-restraints excluded: chain G residue 1032 THR Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1131 ARG Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Chi-restraints excluded: chain G residue 1691 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 18 optimal weight: 0.5980 chunk 33 optimal weight: 0.8980 chunk 41 optimal weight: 0.0970 chunk 19 optimal weight: 0.9990 chunk 42 optimal weight: 0.3980 chunk 45 optimal weight: 1.9990 chunk 34 optimal weight: 0.8980 chunk 39 optimal weight: 0.1980 chunk 44 optimal weight: 0.9990 chunk 30 optimal weight: 0.5980 chunk 25 optimal weight: 0.9980 overall best weight: 0.3778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1692 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.105618 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.092783 restraints weight = 7540.724| |-----------------------------------------------------------------------------| r_work (start): 0.3421 rms_B_bonded: 0.87 r_work: 0.3310 rms_B_bonded: 1.85 restraints_weight: 0.5000 r_work: 0.3194 rms_B_bonded: 3.15 restraints_weight: 0.2500 r_work (final): 0.3194 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.4469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 4694 Z= 0.148 Angle : 1.010 30.201 6512 Z= 0.407 Chirality : 0.036 0.121 720 Planarity : 0.004 0.036 667 Dihedral : 23.578 104.763 947 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.27 % Allowed : 13.85 % Favored : 83.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.56 (0.40), residues: 431 helix: 0.13 (0.34), residues: 228 sheet: -0.53 (0.65), residues: 67 loop : -0.91 (0.54), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP G1650 HIS 0.002 0.000 HIS G1191 PHE 0.008 0.001 PHE G1548 TYR 0.010 0.001 TYR G1591 ARG 0.006 0.000 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04223 ( 177) hydrogen bonds : angle 4.65666 ( 488) covalent geometry : bond 0.00328 ( 4693) covalent geometry : angle 1.00957 ( 6512) Misc. bond : bond 0.00018 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 56 time to evaluate : 0.440 Fit side-chains revert: symmetry clash REVERT: G 966 LYS cc_start: 0.8133 (mmmt) cc_final: 0.7833 (tptp) REVERT: G 999 MET cc_start: 0.7709 (mpp) cc_final: 0.7096 (mpp) REVERT: G 1131 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.6969 (mtp85) outliers start: 9 outliers final: 7 residues processed: 63 average time/residue: 0.2273 time to fit residues: 17.3413 Evaluate side-chains 61 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 53 time to evaluate : 0.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 968 LEU Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1032 THR Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1131 ARG Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 20 optimal weight: 2.9990 chunk 36 optimal weight: 0.0000 chunk 27 optimal weight: 1.9990 chunk 2 optimal weight: 0.6980 chunk 10 optimal weight: 0.7980 chunk 11 optimal weight: 0.7980 chunk 46 optimal weight: 0.9990 chunk 0 optimal weight: 2.9990 chunk 30 optimal weight: 0.8980 chunk 23 optimal weight: 0.7980 chunk 40 optimal weight: 1.9990 overall best weight: 0.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1097 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.105021 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.092050 restraints weight = 7612.990| |-----------------------------------------------------------------------------| r_work (start): 0.3399 rms_B_bonded: 0.88 r_work: 0.3284 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3166 rms_B_bonded: 3.19 restraints_weight: 0.2500 r_work (final): 0.3166 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.4508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 4694 Z= 0.188 Angle : 1.033 30.219 6512 Z= 0.422 Chirality : 0.038 0.139 720 Planarity : 0.004 0.037 667 Dihedral : 23.629 105.981 947 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.52 % Allowed : 14.61 % Favored : 82.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.72 (0.40), residues: 431 helix: 0.03 (0.34), residues: 227 sheet: -0.60 (0.65), residues: 67 loop : -1.04 (0.53), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP G1650 HIS 0.002 0.001 HIS G1191 PHE 0.013 0.002 PHE G1047 TYR 0.017 0.002 TYR G1018 ARG 0.006 0.000 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04561 ( 177) hydrogen bonds : angle 4.72569 ( 488) covalent geometry : bond 0.00428 ( 4693) covalent geometry : angle 1.03286 ( 6512) Misc. bond : bond 0.00034 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 49 time to evaluate : 0.471 Fit side-chains revert: symmetry clash REVERT: G 966 LYS cc_start: 0.8160 (mmmt) cc_final: 0.7842 (tptp) REVERT: G 999 MET cc_start: 0.7728 (mpp) cc_final: 0.7138 (mpp) REVERT: G 1001 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8241 (mm) REVERT: G 1131 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.6897 (mtt90) REVERT: G 1240 MET cc_start: 0.7290 (mpp) cc_final: 0.7062 (mpp) outliers start: 10 outliers final: 7 residues processed: 58 average time/residue: 0.2174 time to fit residues: 15.5280 Evaluate side-chains 56 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 47 time to evaluate : 0.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 968 LEU Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1001 LEU Chi-restraints excluded: chain G residue 1032 THR Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1131 ARG Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 10 optimal weight: 0.5980 chunk 44 optimal weight: 0.9990 chunk 39 optimal weight: 0.3980 chunk 42 optimal weight: 0.6980 chunk 8 optimal weight: 0.6980 chunk 25 optimal weight: 0.4980 chunk 31 optimal weight: 0.9980 chunk 3 optimal weight: 0.6980 chunk 20 optimal weight: 0.8980 chunk 7 optimal weight: 0.9980 chunk 30 optimal weight: 0.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1692 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.105171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.091893 restraints weight = 7631.477| |-----------------------------------------------------------------------------| r_work (start): 0.3398 rms_B_bonded: 0.95 r_work: 0.3281 rms_B_bonded: 1.94 restraints_weight: 0.5000 r_work: 0.3161 rms_B_bonded: 3.29 restraints_weight: 0.2500 r_work (final): 0.3161 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.4560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 4694 Z= 0.179 Angle : 1.028 30.505 6512 Z= 0.419 Chirality : 0.038 0.136 720 Planarity : 0.004 0.037 667 Dihedral : 23.538 105.726 947 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.77 % Allowed : 14.61 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.74 (0.40), residues: 431 helix: 0.02 (0.34), residues: 227 sheet: -0.54 (0.66), residues: 67 loop : -1.09 (0.53), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP G1650 HIS 0.001 0.000 HIS G1191 PHE 0.012 0.002 PHE G1047 TYR 0.008 0.001 TYR G1591 ARG 0.006 0.000 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04461 ( 177) hydrogen bonds : angle 4.73756 ( 488) covalent geometry : bond 0.00405 ( 4693) covalent geometry : angle 1.02752 ( 6512) Misc. bond : bond 0.00016 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 862 Ramachandran restraints generated. 431 Oldfield, 0 Emsley, 431 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 48 time to evaluate : 0.492 Fit side-chains revert: symmetry clash REVERT: G 966 LYS cc_start: 0.8195 (mmmt) cc_final: 0.7881 (tptp) REVERT: G 999 MET cc_start: 0.7743 (mpp) cc_final: 0.7150 (mpp) REVERT: G 1001 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8246 (mm) REVERT: G 1131 ARG cc_start: 0.8054 (OUTLIER) cc_final: 0.6896 (mtp85) outliers start: 11 outliers final: 7 residues processed: 57 average time/residue: 0.2116 time to fit residues: 14.8731 Evaluate side-chains 57 residues out of total 397 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 48 time to evaluate : 0.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 968 LEU Chi-restraints excluded: chain G residue 991 ILE Chi-restraints excluded: chain G residue 1001 LEU Chi-restraints excluded: chain G residue 1032 THR Chi-restraints excluded: chain G residue 1076 ASP Chi-restraints excluded: chain G residue 1100 LYS Chi-restraints excluded: chain G residue 1131 ARG Chi-restraints excluded: chain G residue 1210 LEU Chi-restraints excluded: chain G residue 1648 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 42 optimal weight: 0.9980 chunk 17 optimal weight: 0.0060 chunk 29 optimal weight: 0.0980 chunk 30 optimal weight: 0.7980 chunk 37 optimal weight: 0.8980 chunk 27 optimal weight: 0.7980 chunk 44 optimal weight: 0.9990 chunk 7 optimal weight: 1.9990 chunk 26 optimal weight: 0.8980 chunk 5 optimal weight: 0.9980 chunk 9 optimal weight: 0.9990 overall best weight: 0.5196 ------------------------------------------------------------------------------- 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 = 0.3617 r_free = 0.3617 target = 0.105343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.092530 restraints weight = 7496.485| |-----------------------------------------------------------------------------| r_work (start): 0.3408 rms_B_bonded: 0.87 r_work: 0.3296 rms_B_bonded: 1.85 restraints_weight: 0.5000 r_work: 0.3180 rms_B_bonded: 3.15 restraints_weight: 0.2500 r_work (final): 0.3180 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7836 moved from start: 0.4642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 4694 Z= 0.170 Angle : 1.026 30.543 6512 Z= 0.417 Chirality : 0.037 0.135 720 Planarity : 0.004 0.037 667 Dihedral : 23.444 104.691 947 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.52 % Allowed : 14.86 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % 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: -0.73 (0.40), residues: 431 helix: 0.04 (0.34), residues: 227 sheet: -0.54 (0.66), residues: 67 loop : -1.11 (0.52), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP G1053 HIS 0.002 0.001 HIS G1191 PHE 0.011 0.001 PHE G1047 TYR 0.009 0.001 TYR G1591 ARG 0.006 0.000 ARG G1679 Details of bonding type rmsd hydrogen bonds : bond 0.04365 ( 177) hydrogen bonds : angle 4.70731 ( 488) covalent geometry : bond 0.00383 ( 4693) covalent geometry : angle 1.02554 ( 6512) Misc. bond : bond 0.00017 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2659.56 seconds wall clock time: 46 minutes 13.85 seconds (2773.85 seconds total)