Starting phenix.real_space_refine on Mon Apr 8 12:13:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.19 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7si3_25137/04_2024/7si3_25137_updated.pdb" } resolution = 3.19 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 ------------------------------------------------------------------------------- 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= 1.000 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 Mg 1 5.21 5 S 49 5.16 5 C 4234 2.51 5 N 1109 2.21 5 O 1201 1.98 5 F 4 1.80 5 H 6901 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 657": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 696": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 770": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 13500 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 13500 Number of conformers: 1 Conformer: "" Number of residues, atoms: 875, 13500 Unusual residues: {' MG': 1, 'ALF': 1} Classifications: {'peptide': 873, 'undetermined': 2} Link IDs: {'PTRANS': 34, 'TRANS': 838, None: 2} Not linked: pdbres="ARG A1417 " pdbres=" MG A1501 " Not linked: pdbres=" MG A1501 " pdbres="ALF A1502 " Unresolved chain links: 1 Chain breaks: 6 Unresolved chain link angles: 4 Unresolved chain link dihedrals: 5 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Time building chain proxies: 6.52, per 1000 atoms: 0.48 Number of scatterers: 13500 At special positions: 0 Unit cell: (90.95, 92.65, 140.25, 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 49 16.00 Al 1 13.00 Mg 1 11.99 F 4 9.00 O 1201 8.00 N 1109 7.00 C 4234 6.00 H 6901 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 496 " - pdb=" SG CYS A 499 " distance=2.03 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: 11.15 Conformation dependent library (CDL) restraints added in 1.7 seconds 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1620 Finding SS restraints... running ksdssp... Bad HELIX record, was skipped: HELIX 3 3 SER A 574 ARG A 585 12 Secondary structure from input PDB file: 35 helices and 7 sheets defined 48.5% alpha, 13.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.76 Creating SS restraints... Processing helix chain 'A' and resid 497 through 509 Processing helix chain 'A' and resid 536 through 545 Processing helix chain 'A' and resid 612 through 622 Processing helix chain 'A' and resid 641 through 670 Proline residue: A 660 - end of helix Processing helix chain 'A' and resid 691 through 706 Processing helix chain 'A' and resid 709 through 721 Processing helix chain 'A' and resid 726 through 751 Processing helix chain 'A' and resid 761 through 782 Proline residue: A 765 - end of helix removed outlier: 3.531A pdb=" N PHE A 770 " --> pdb=" O MET A 766 " (cutoff:3.500A) Processing helix chain 'A' and resid 788 through 795 Processing helix chain 'A' and resid 819 through 821 No H-bonds generated for 'chain 'A' and resid 819 through 821' Processing helix chain 'A' and resid 888 through 890 No H-bonds generated for 'chain 'A' and resid 888 through 890' Processing helix chain 'A' and resid 892 through 905 Processing helix chain 'A' and resid 913 through 942 removed outlier: 3.565A pdb=" N TYR A 920 " --> pdb=" O LYS A 916 " (cutoff:3.500A) Proline residue: A 923 - end of helix Processing helix chain 'A' and resid 945 through 950 Processing helix chain 'A' and resid 952 through 955 Processing helix chain 'A' and resid 960 through 979 Processing helix chain 'A' and resid 986 through 1002 removed outlier: 3.859A pdb=" N ALA A 991 " --> pdb=" O ALA A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1011 through 1013 No H-bonds generated for 'chain 'A' and resid 1011 through 1013' Processing helix chain 'A' and resid 1015 through 1017 No H-bonds generated for 'chain 'A' and resid 1015 through 1017' Processing helix chain 'A' and resid 1050 through 1060 Processing helix chain 'A' and resid 1067 through 1079 Processing helix chain 'A' and resid 1106 through 1111 Processing helix chain 'A' and resid 1157 through 1162 Processing helix chain 'A' and resid 1169 through 1181 removed outlier: 3.655A pdb=" N LYS A1181 " --> pdb=" O SER A1177 " (cutoff:3.500A) Processing helix chain 'A' and resid 1206 through 1218 removed outlier: 4.407A pdb=" N LEU A1210 " --> pdb=" O GLN A1206 " (cutoff:3.500A) Processing helix chain 'A' and resid 1230 through 1240 Processing helix chain 'A' and resid 1251 through 1264 removed outlier: 3.637A pdb=" N ASP A1264 " --> pdb=" O ALA A1260 " (cutoff:3.500A) Processing helix chain 'A' and resid 1278 through 1283 Processing helix chain 'A' and resid 1295 through 1300 Processing helix chain 'A' and resid 1310 through 1333 removed outlier: 3.500A pdb=" N VAL A1324 " --> pdb=" O LYS A1321 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG A1325 " --> pdb=" O ARG A1322 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG A1328 " --> pdb=" O ARG A1325 " (cutoff:3.500A) Processing helix chain 'A' and resid 1336 through 1346 Proline residue: A1343 - end of helix Processing helix chain 'A' and resid 1350 through 1352 No H-bonds generated for 'chain 'A' and resid 1350 through 1352' Processing helix chain 'A' and resid 1358 through 1381 removed outlier: 3.860A pdb=" N GLY A1361 " --> pdb=" O PRO A1358 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER A1369 " --> pdb=" O ALA A1366 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL A1370 " --> pdb=" O ALA A1367 " (cutoff:3.500A) Processing helix chain 'A' and resid 1387 through 1393 Processing helix chain 'A' and resid 1403 through 1405 No H-bonds generated for 'chain 'A' and resid 1403 through 1405' Processing sheet with id= A, first strand: chain 'A' and resid 549 through 552 Processing sheet with id= B, first strand: chain 'A' and resid 626 through 628 Processing sheet with id= C, first strand: chain 'A' and resid 799 through 803 Processing sheet with id= D, first strand: chain 'A' and resid 827 through 830 removed outlier: 7.197A pdb=" N ASP A 839 " --> pdb=" O THR A 885 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 861 through 863 Processing sheet with id= F, first strand: chain 'A' and resid 1004 through 1006 removed outlier: 6.812A pdb=" N ALA A1020 " --> pdb=" O ALA A1269 " (cutoff:3.500A) removed outlier: 7.919A pdb=" N VAL A1271 " --> pdb=" O ALA A1020 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N MET A1022 " --> pdb=" O VAL A1271 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N ASP A1221 " --> pdb=" O VAL A1021 " (cutoff:3.500A) removed outlier: 7.587A pdb=" N PHE A1023 " --> pdb=" O ASP A1221 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N VAL A1223 " --> pdb=" O PHE A1023 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N LYS A1244 " --> pdb=" O LEU A1224 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N SER A1407 " --> pdb=" O VAL A1245 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ALA A1247 " --> pdb=" O SER A1407 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N HIS A1409 " --> pdb=" O ALA A1247 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 1090 through 1094 removed outlier: 5.832A pdb=" N ILE A1190 " --> pdb=" O LEU A1194 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N LEU A1194 " --> pdb=" O ILE A1190 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ALA A1201 " --> pdb=" O VAL A1036 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N VAL A1036 " --> pdb=" O ALA A1201 " (cutoff:3.500A) 345 hydrogen bonds defined for protein. 888 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.21 Time building geometry restraints manager: 11.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 6886 1.04 - 1.23: 132 1.23 - 1.43: 2447 1.43 - 1.63: 4045 1.63 - 1.82: 87 Bond restraints: 13597 Sorted by residual: bond pdb=" F1 ALF A1502 " pdb="AL ALF A1502 " ideal model delta sigma weight residual 1.684 1.785 -0.101 2.00e-02 2.50e+03 2.53e+01 bond pdb=" F3 ALF A1502 " pdb="AL ALF A1502 " ideal model delta sigma weight residual 1.685 1.785 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" F2 ALF A1502 " pdb="AL ALF A1502 " ideal model delta sigma weight residual 1.685 1.785 -0.100 2.00e-02 2.50e+03 2.48e+01 bond pdb=" F4 ALF A1502 " pdb="AL ALF A1502 " ideal model delta sigma weight residual 1.686 1.785 -0.099 2.00e-02 2.50e+03 2.44e+01 bond pdb=" CB PRO A 909 " pdb=" CG PRO A 909 " ideal model delta sigma weight residual 1.492 1.538 -0.046 5.00e-02 4.00e+02 8.58e-01 ... (remaining 13592 not shown) Histogram of bond angle deviations from ideal: 89.97 - 107.97: 1988 107.97 - 125.97: 22679 125.97 - 143.96: 107 143.96 - 161.96: 0 161.96 - 179.96: 2 Bond angle restraints: 24776 Sorted by residual: angle pdb=" F1 ALF A1502 " pdb="AL ALF A1502 " pdb=" F2 ALF A1502 " ideal model delta sigma weight residual 108.68 179.83 -71.15 3.00e+00 1.11e-01 5.62e+02 angle pdb=" F3 ALF A1502 " pdb="AL ALF A1502 " pdb=" F4 ALF A1502 " ideal model delta sigma weight residual 109.63 179.96 -70.33 3.00e+00 1.11e-01 5.50e+02 angle pdb=" F2 ALF A1502 " pdb="AL ALF A1502 " pdb=" F4 ALF A1502 " ideal model delta sigma weight residual 110.21 90.01 20.20 3.00e+00 1.11e-01 4.53e+01 angle pdb=" F1 ALF A1502 " pdb="AL ALF A1502 " pdb=" F3 ALF A1502 " ideal model delta sigma weight residual 109.69 90.02 19.67 3.00e+00 1.11e-01 4.30e+01 angle pdb=" F2 ALF A1502 " pdb="AL ALF A1502 " pdb=" F3 ALF A1502 " ideal model delta sigma weight residual 109.59 89.97 19.62 3.00e+00 1.11e-01 4.28e+01 ... (remaining 24771 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.52: 5732 16.52 - 33.03: 412 33.03 - 49.55: 117 49.55 - 66.06: 45 66.06 - 82.58: 8 Dihedral angle restraints: 6314 sinusoidal: 3520 harmonic: 2794 Sorted by residual: dihedral pdb=" CG ARG A1157 " pdb=" CD ARG A1157 " pdb=" NE ARG A1157 " pdb=" CZ ARG A1157 " ideal model delta sinusoidal sigma weight residual -90.00 -133.95 43.95 2 1.50e+01 4.44e-03 1.03e+01 dihedral pdb=" CA ASP A 682 " pdb=" CB ASP A 682 " pdb=" CG ASP A 682 " pdb=" OD1 ASP A 682 " ideal model delta sinusoidal sigma weight residual -30.00 -84.33 54.33 1 2.00e+01 2.50e-03 1.00e+01 dihedral pdb=" CB LYS A 835 " pdb=" CG LYS A 835 " pdb=" CD LYS A 835 " pdb=" CE LYS A 835 " ideal model delta sinusoidal sigma weight residual -60.00 -118.80 58.80 3 1.50e+01 4.44e-03 9.47e+00 ... (remaining 6311 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 740 0.027 - 0.054: 184 0.054 - 0.081: 102 0.081 - 0.108: 50 0.108 - 0.135: 39 Chirality restraints: 1115 Sorted by residual: chirality pdb=" CA ILE A1154 " pdb=" N ILE A1154 " pdb=" C ILE A1154 " pdb=" CB ILE A1154 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.57e-01 chirality pdb=" CA VAL A1094 " pdb=" N VAL A1094 " pdb=" C VAL A1094 " pdb=" CB VAL A1094 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.09e-01 chirality pdb=" CA ILE A 566 " pdb=" N ILE A 566 " pdb=" C ILE A 566 " pdb=" CB ILE A 566 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.97e-01 ... (remaining 1112 not shown) Planarity restraints: 1959 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA A 908 " 0.029 5.00e-02 4.00e+02 4.35e-02 3.02e+00 pdb=" N PRO A 909 " -0.075 5.00e-02 4.00e+02 pdb=" CA PRO A 909 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 909 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL A 831 " 0.027 5.00e-02 4.00e+02 4.13e-02 2.72e+00 pdb=" N PRO A 832 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO A 832 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 832 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS A 864 " 0.023 5.00e-02 4.00e+02 3.49e-02 1.95e+00 pdb=" N PRO A 865 " -0.060 5.00e-02 4.00e+02 pdb=" CA PRO A 865 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO A 865 " 0.020 5.00e-02 4.00e+02 ... (remaining 1956 not shown) Histogram of nonbonded interaction distances: 1.60 - 2.20: 689 2.20 - 2.80: 28249 2.80 - 3.40: 36264 3.40 - 4.00: 46018 4.00 - 4.60: 72376 Nonbonded interactions: 183596 Sorted by model distance: nonbonded pdb=" OD1 ASP A1228 " pdb=" H ASN A1229 " model vdw 1.600 1.850 nonbonded pdb=" OD1 ASP A 839 " pdb=" H ALA A 871 " model vdw 1.611 1.850 nonbonded pdb="HH12 ARG A1326 " pdb=" OE1 GLN A1378 " model vdw 1.641 1.850 nonbonded pdb=" O LEU A1012 " pdb=" HG SER A1320 " model vdw 1.660 1.850 nonbonded pdb=" O VAL A1275 " pdb=" HG SER A1278 " model vdw 1.672 1.850 ... (remaining 183591 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.090 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: 0.210 Extract box with map and model: 1.360 Check model and map are aligned: 0.220 Set scattering table: 0.130 Process input model: 48.130 Find NCS groups from input model: 0.400 Set up NCS constraints: 0.040 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:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 53.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7597 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.101 6696 Z= 0.186 Angle : 1.193 71.147 9068 Z= 0.425 Chirality : 0.041 0.135 1115 Planarity : 0.003 0.043 1128 Dihedral : 12.999 82.577 2456 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 2.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.72 (0.30), residues: 858 helix: 3.49 (0.24), residues: 455 sheet: 1.97 (0.44), residues: 145 loop : 0.85 (0.41), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 936 HIS 0.001 0.000 HIS A1031 PHE 0.009 0.001 PHE A 944 TYR 0.005 0.000 TYR A 950 ARG 0.001 0.000 ARG A1326 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 115 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 115 time to evaluate : 1.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 721 HIS cc_start: 0.7090 (t-90) cc_final: 0.6744 (t-90) REVERT: A 759 THR cc_start: 0.7065 (p) cc_final: 0.6779 (p) REVERT: A 864 LYS cc_start: 0.7835 (mtmt) cc_final: 0.7626 (mtmt) REVERT: A 929 SER cc_start: 0.8395 (t) cc_final: 0.8176 (m) REVERT: A 1299 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7119 (mm-30) outliers start: 0 outliers final: 0 residues processed: 115 average time/residue: 0.3924 time to fit residues: 62.6142 Evaluate side-chains 105 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 105 time to evaluate : 1.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 73 optimal weight: 0.9990 chunk 65 optimal weight: 20.0000 chunk 36 optimal weight: 10.0000 chunk 22 optimal weight: 5.9990 chunk 44 optimal weight: 7.9990 chunk 35 optimal weight: 0.7980 chunk 68 optimal weight: 2.9990 chunk 26 optimal weight: 0.7980 chunk 41 optimal weight: 0.8980 chunk 50 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1206 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7629 moved from start: 0.0779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 6696 Z= 0.134 Angle : 0.820 29.902 9068 Z= 0.328 Chirality : 0.042 0.142 1115 Planarity : 0.004 0.032 1128 Dihedral : 2.862 11.682 911 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 3.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 0.00 % Allowed : 3.60 % Favored : 96.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.08 (0.29), residues: 858 helix: 2.84 (0.24), residues: 454 sheet: 2.11 (0.45), residues: 134 loop : 0.64 (0.39), residues: 270 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 936 HIS 0.003 0.000 HIS A1213 PHE 0.005 0.001 PHE A1023 TYR 0.015 0.001 TYR A 716 ARG 0.001 0.000 ARG A1267 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 108 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 108 time to evaluate : 0.993 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 721 HIS cc_start: 0.7056 (t-90) cc_final: 0.6718 (t-90) REVERT: A 759 THR cc_start: 0.7318 (p) cc_final: 0.7046 (p) REVERT: A 1299 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7164 (mm-30) outliers start: 0 outliers final: 0 residues processed: 108 average time/residue: 0.3652 time to fit residues: 54.5320 Evaluate side-chains 105 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 105 time to evaluate : 1.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 43 optimal weight: 3.9990 chunk 24 optimal weight: 7.9990 chunk 65 optimal weight: 20.0000 chunk 53 optimal weight: 5.9990 chunk 21 optimal weight: 6.9990 chunk 79 optimal weight: 4.9990 chunk 85 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 chunk 78 optimal weight: 3.9990 chunk 26 optimal weight: 4.9990 chunk 63 optimal weight: 10.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 646 GLN A 684 ASN A 693 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.1356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6696 Z= 0.253 Angle : 0.844 31.843 9068 Z= 0.346 Chirality : 0.043 0.149 1115 Planarity : 0.004 0.038 1128 Dihedral : 3.336 17.353 911 Min Nonbonded Distance : 1.943 Molprobity Statistics. All-atom Clashscore : 3.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 0.97 % Allowed : 5.12 % Favored : 93.91 % 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: 2.38 (0.29), residues: 858 helix: 2.19 (0.25), residues: 456 sheet: 1.59 (0.46), residues: 126 loop : 0.64 (0.37), residues: 276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.015 0.002 PHE A 760 TYR 0.014 0.001 TYR A 716 ARG 0.001 0.000 ARG A 648 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 114 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 107 time to evaluate : 1.027 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 721 HIS cc_start: 0.7012 (t-90) cc_final: 0.6714 (t-90) REVERT: A 1406 ILE cc_start: 0.8135 (mt) cc_final: 0.7867 (mt) outliers start: 7 outliers final: 5 residues processed: 108 average time/residue: 0.3804 time to fit residues: 56.1496 Evaluate side-chains 109 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 104 time to evaluate : 1.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 663 ILE Chi-restraints excluded: chain A residue 698 ILE Chi-restraints excluded: chain A residue 817 VAL Chi-restraints excluded: chain A residue 1217 SER Chi-restraints excluded: chain A residue 1292 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 78 optimal weight: 5.9990 chunk 59 optimal weight: 40.0000 chunk 41 optimal weight: 0.9980 chunk 8 optimal weight: 50.0000 chunk 37 optimal weight: 0.8980 chunk 53 optimal weight: 6.9990 chunk 79 optimal weight: 2.9990 chunk 84 optimal weight: 7.9990 chunk 75 optimal weight: 4.9990 chunk 22 optimal weight: 4.9990 chunk 70 optimal weight: 5.9990 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7777 moved from start: 0.1673 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6696 Z= 0.205 Angle : 0.838 31.476 9068 Z= 0.337 Chirality : 0.043 0.137 1115 Planarity : 0.003 0.037 1128 Dihedral : 3.410 17.685 911 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 3.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.41 % Allowed : 7.33 % Favored : 92.25 % 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: 2.19 (0.29), residues: 858 helix: 2.06 (0.25), residues: 455 sheet: 1.47 (0.46), residues: 126 loop : 0.51 (0.37), residues: 277 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.011 0.001 PHE A 760 TYR 0.024 0.001 TYR A 716 ARG 0.001 0.000 ARG A1322 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 106 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 103 time to evaluate : 1.137 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 3 residues processed: 103 average time/residue: 0.3459 time to fit residues: 48.7804 Evaluate side-chains 106 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 103 time to evaluate : 1.117 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 817 VAL Chi-restraints excluded: chain A residue 1217 SER Chi-restraints excluded: chain A residue 1292 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 47 optimal weight: 0.0000 chunk 1 optimal weight: 3.9990 chunk 62 optimal weight: 40.0000 chunk 34 optimal weight: 9.9990 chunk 71 optimal weight: 0.7980 chunk 58 optimal weight: 50.0000 chunk 0 optimal weight: 20.0000 chunk 42 optimal weight: 4.9990 chunk 75 optimal weight: 4.9990 chunk 21 optimal weight: 6.9990 chunk 28 optimal weight: 4.9990 overall best weight: 2.9590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 646 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7796 moved from start: 0.1877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 6696 Z= 0.211 Angle : 0.836 31.765 9068 Z= 0.337 Chirality : 0.043 0.153 1115 Planarity : 0.003 0.038 1128 Dihedral : 3.477 18.705 911 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 3.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 1.11 % Allowed : 7.05 % Favored : 91.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.09 (0.29), residues: 858 helix: 1.84 (0.25), residues: 462 sheet: 1.46 (0.46), residues: 125 loop : 0.71 (0.38), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.010 0.001 PHE A1023 TYR 0.019 0.001 TYR A 954 ARG 0.001 0.000 ARG A1328 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 118 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 110 time to evaluate : 1.288 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 844 GLU cc_start: 0.7370 (mm-30) cc_final: 0.7005 (tm-30) outliers start: 8 outliers final: 5 residues processed: 111 average time/residue: 0.3950 time to fit residues: 60.3158 Evaluate side-chains 114 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 109 time to evaluate : 1.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 747 VAL Chi-restraints excluded: chain A residue 817 VAL Chi-restraints excluded: chain A residue 946 ILE Chi-restraints excluded: chain A residue 1217 SER Chi-restraints excluded: chain A residue 1292 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 75 optimal weight: 1.9990 chunk 16 optimal weight: 0.0030 chunk 49 optimal weight: 6.9990 chunk 20 optimal weight: 5.9990 chunk 84 optimal weight: 5.9990 chunk 69 optimal weight: 4.9990 chunk 38 optimal weight: 5.9990 chunk 6 optimal weight: 20.0000 chunk 27 optimal weight: 6.9990 chunk 44 optimal weight: 3.9990 chunk 81 optimal weight: 0.8980 overall best weight: 2.3796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7792 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 6696 Z= 0.181 Angle : 0.830 31.179 9068 Z= 0.332 Chirality : 0.042 0.135 1115 Planarity : 0.003 0.035 1128 Dihedral : 3.456 18.792 911 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 1.11 % Allowed : 7.88 % Favored : 91.01 % 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: 2.07 (0.29), residues: 858 helix: 1.85 (0.25), residues: 462 sheet: 1.38 (0.46), residues: 125 loop : 0.70 (0.38), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.009 0.001 PHE A1023 TYR 0.018 0.001 TYR A 716 ARG 0.001 0.000 ARG A 582 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 116 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 108 time to evaluate : 1.090 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 843 ILE cc_start: 0.8376 (tp) cc_final: 0.8155 (tt) REVERT: A 844 GLU cc_start: 0.7388 (mm-30) cc_final: 0.6933 (tm-30) outliers start: 8 outliers final: 5 residues processed: 110 average time/residue: 0.3987 time to fit residues: 60.2854 Evaluate side-chains 113 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 108 time to evaluate : 1.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 747 VAL Chi-restraints excluded: chain A residue 1200 ILE Chi-restraints excluded: chain A residue 1217 SER Chi-restraints excluded: chain A residue 1302 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 9 optimal weight: 50.0000 chunk 47 optimal weight: 0.8980 chunk 61 optimal weight: 20.0000 chunk 70 optimal weight: 7.9990 chunk 83 optimal weight: 0.8980 chunk 52 optimal weight: 6.9990 chunk 51 optimal weight: 4.9990 chunk 38 optimal weight: 8.9990 chunk 33 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 693 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7792 moved from start: 0.2040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6696 Z= 0.169 Angle : 0.827 31.538 9068 Z= 0.329 Chirality : 0.042 0.135 1115 Planarity : 0.003 0.034 1128 Dihedral : 3.435 18.643 911 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 0.83 % Allowed : 8.16 % Favored : 91.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.29), residues: 858 helix: 1.84 (0.25), residues: 462 sheet: 1.33 (0.46), residues: 125 loop : 0.63 (0.38), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.008 0.001 PHE A1023 TYR 0.015 0.001 TYR A 716 ARG 0.001 0.000 ARG A 582 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 114 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 108 time to evaluate : 1.082 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 843 ILE cc_start: 0.8396 (tp) cc_final: 0.8177 (tt) REVERT: A 844 GLU cc_start: 0.7426 (mm-30) cc_final: 0.6934 (tm-30) outliers start: 6 outliers final: 4 residues processed: 110 average time/residue: 0.3888 time to fit residues: 59.0456 Evaluate side-chains 110 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 106 time to evaluate : 1.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 747 VAL Chi-restraints excluded: chain A residue 1200 ILE Chi-restraints excluded: chain A residue 1217 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 16 optimal weight: 0.8980 chunk 53 optimal weight: 2.9990 chunk 57 optimal weight: 8.9990 chunk 41 optimal weight: 0.6980 chunk 7 optimal weight: 30.0000 chunk 65 optimal weight: 9.9990 chunk 76 optimal weight: 0.9980 chunk 80 optimal weight: 0.0770 chunk 73 optimal weight: 3.9990 chunk 78 optimal weight: 4.9990 chunk 47 optimal weight: 4.9990 overall best weight: 1.1340 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7774 moved from start: 0.2095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 6696 Z= 0.133 Angle : 0.823 30.642 9068 Z= 0.325 Chirality : 0.042 0.135 1115 Planarity : 0.003 0.033 1128 Dihedral : 3.361 18.044 911 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 0.55 % Allowed : 8.99 % Favored : 90.46 % 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: 2.14 (0.29), residues: 858 helix: 1.94 (0.25), residues: 462 sheet: 1.34 (0.46), residues: 125 loop : 0.68 (0.39), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 936 HIS 0.002 0.000 HIS A1213 PHE 0.007 0.001 PHE A1023 TYR 0.014 0.001 TYR A 716 ARG 0.001 0.000 ARG A 582 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 114 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 110 time to evaluate : 1.116 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 843 ILE cc_start: 0.8394 (tp) cc_final: 0.8179 (tt) REVERT: A 844 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6934 (tm-30) outliers start: 4 outliers final: 4 residues processed: 111 average time/residue: 0.3877 time to fit residues: 59.1849 Evaluate side-chains 111 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 107 time to evaluate : 1.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 747 VAL Chi-restraints excluded: chain A residue 1200 ILE Chi-restraints excluded: chain A residue 1302 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 34 optimal weight: 9.9990 chunk 61 optimal weight: 8.9990 chunk 23 optimal weight: 3.9990 chunk 70 optimal weight: 7.9990 chunk 73 optimal weight: 0.9990 chunk 77 optimal weight: 3.9990 chunk 51 optimal weight: 0.5980 chunk 82 optimal weight: 0.0980 chunk 50 optimal weight: 1.9990 chunk 39 optimal weight: 1.9990 chunk 57 optimal weight: 1.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7767 moved from start: 0.2138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 6696 Z= 0.133 Angle : 0.823 30.798 9068 Z= 0.324 Chirality : 0.042 0.133 1115 Planarity : 0.003 0.034 1128 Dihedral : 3.316 17.423 911 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.41 % Allowed : 8.99 % Favored : 90.59 % 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: 2.20 (0.29), residues: 858 helix: 2.00 (0.25), residues: 462 sheet: 1.34 (0.46), residues: 125 loop : 0.71 (0.39), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 936 HIS 0.002 0.000 HIS A1213 PHE 0.006 0.001 PHE A 696 TYR 0.012 0.001 TYR A 716 ARG 0.001 0.000 ARG A1157 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 111 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 108 time to evaluate : 1.066 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 843 ILE cc_start: 0.8395 (tp) cc_final: 0.8186 (tt) REVERT: A 844 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6931 (tm-30) outliers start: 3 outliers final: 2 residues processed: 109 average time/residue: 0.3855 time to fit residues: 57.5903 Evaluate side-chains 110 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 108 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 747 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 86 optimal weight: 10.0000 chunk 79 optimal weight: 0.8980 chunk 69 optimal weight: 2.9990 chunk 7 optimal weight: 20.0000 chunk 53 optimal weight: 1.9990 chunk 42 optimal weight: 3.9990 chunk 54 optimal weight: 30.0000 chunk 73 optimal weight: 2.9990 chunk 21 optimal weight: 0.9990 chunk 63 optimal weight: 9.9990 chunk 10 optimal weight: 50.0000 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.2214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 6696 Z= 0.164 Angle : 0.832 31.457 9068 Z= 0.330 Chirality : 0.042 0.134 1115 Planarity : 0.003 0.035 1128 Dihedral : 3.361 18.142 911 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.28 % Allowed : 9.27 % Favored : 90.46 % 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: 2.12 (0.29), residues: 858 helix: 1.93 (0.25), residues: 462 sheet: 1.34 (0.46), residues: 125 loop : 0.66 (0.38), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.008 0.001 PHE A1023 TYR 0.014 0.001 TYR A 716 ARG 0.003 0.000 ARG A 585 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1716 Ramachandran restraints generated. 858 Oldfield, 0 Emsley, 858 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 1026 is missing expected H atoms. Skipping. Residue LEU 1042 is missing expected H atoms. Skipping. Evaluate side-chains 109 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 107 time to evaluate : 1.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 843 ILE cc_start: 0.8396 (tp) cc_final: 0.8184 (tt) REVERT: A 844 GLU cc_start: 0.7467 (mm-30) cc_final: 0.6974 (tp30) outliers start: 2 outliers final: 2 residues processed: 108 average time/residue: 0.3927 time to fit residues: 58.2036 Evaluate side-chains 109 residues out of total 727 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 107 time to evaluate : 1.282 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 747 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 87 random chunks: chunk 19 optimal weight: 3.9990 chunk 69 optimal weight: 1.9990 chunk 28 optimal weight: 5.9990 chunk 70 optimal weight: 4.9990 chunk 8 optimal weight: 20.0000 chunk 12 optimal weight: 30.0000 chunk 60 optimal weight: 30.0000 chunk 3 optimal weight: 20.0000 chunk 49 optimal weight: 3.9990 chunk 79 optimal weight: 0.9990 chunk 46 optimal weight: 0.9980 overall best weight: 2.3988 ------------------------------------------------------------------------------- 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 = 0.4197 r_free = 0.4197 target = 0.209504 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.135953 restraints weight = 21849.107| |-----------------------------------------------------------------------------| r_work (start): 0.3391 rms_B_bonded: 2.44 r_work: 0.3227 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3084 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3084 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.2341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6696 Z= 0.180 Angle : 0.835 31.769 9068 Z= 0.333 Chirality : 0.042 0.136 1115 Planarity : 0.003 0.033 1128 Dihedral : 3.449 19.056 911 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.55 % Allowed : 8.99 % Favored : 90.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.03 (0.29), residues: 858 helix: 1.85 (0.25), residues: 462 sheet: 1.30 (0.45), residues: 125 loop : 0.64 (0.38), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 936 HIS 0.003 0.001 HIS A1213 PHE 0.008 0.001 PHE A 760 TYR 0.012 0.001 TYR A 716 ARG 0.002 0.000 ARG A 585 =============================================================================== Job complete usr+sys time: 3619.50 seconds wall clock time: 70 minutes 16.61 seconds (4216.61 seconds total)