Starting phenix.real_space_refine on Fri Jul 3 07:24:19 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.cif Found real_map, /net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.76 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9eak_47834/07_2026/9eak_47834.map" } resolution = 2.76 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.012 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 149 5.49 5 Mg 1 5.21 5 S 18 5.16 5 C 7648 2.51 5 N 2308 2.21 5 O 2755 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 7 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 12879 Number of models: 1 Model: "" Number of chains: 5 Chain: "B" Number of atoms: 2038 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 2038 Classifications: {'RNA': 95} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 5, 'rna3p_pur': 51, 'rna3p_pyr': 33} Link IDs: {'rna2p': 11, 'rna3p': 83} Chain: "C" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 648 Classifications: {'DNA': 32} Link IDs: {'rna3p': 31} Chain: "D" Number of atoms: 457 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 457 Classifications: {'DNA': 22} Link IDs: {'rna3p': 21} Chain: "A" Number of atoms: 9735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1356, 9735 Classifications: {'peptide': 1356} Incomplete info: {'truncation_to_alanine': 358} Link IDs: {'PTRANS': 35, 'TRANS': 1320} Chain breaks: 2 Unresolved non-hydrogen bonds: 1377 Unresolved non-hydrogen angles: 1703 Unresolved non-hydrogen dihedrals: 1103 Unresolved non-hydrogen chiralities: 95 Planarities with less than four sites: {'ASP:plan': 46, 'GLU:plan': 62, 'PHE:plan': 11, 'GLN:plan1': 26, 'ASN:plan1': 27, 'ARG:plan': 20, 'TYR:plan': 7, 'HIS:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 782 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.89, per 1000 atoms: 0.22 Number of scatterers: 12879 At special positions: 0 Unit cell: (96.6512, 135.812, 124.147, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 18 16.00 P 149 15.00 Mg 1 11.99 O 2755 8.00 N 2308 7.00 C 7648 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.11 Conformation dependent library (CDL) restraints added in 560.5 milliseconds 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2578 Finding SS restraints... Secondary structure from input PDB file: 64 helices and 10 sheets defined 52.7% alpha, 9.1% beta 50 base pairs and 101 stacking pairs defined. Time for finding SS restraints: 1.82 Creating SS restraints... Processing helix chain 'A' and resid 60 through 91 removed outlier: 5.092A pdb=" N ASN A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N GLU A 89 " --> pdb=" O ILE A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 96 through 103 Processing helix chain 'A' and resid 121 through 132 Processing helix chain 'A' and resid 134 through 145 removed outlier: 3.716A pdb=" N LEU A 138 " --> pdb=" O THR A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 164 Processing helix chain 'A' and resid 181 through 197 Processing helix chain 'A' and resid 217 through 229 Processing helix chain 'A' and resid 236 through 246 removed outlier: 3.844A pdb=" N ASN A 240 " --> pdb=" O GLY A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 252 through 256 Processing helix chain 'A' and resid 269 through 283 removed outlier: 4.134A pdb=" N ASP A 273 " --> pdb=" O ASP A 269 " (cutoff:3.500A) Processing helix chain 'A' and resid 288 through 303 removed outlier: 3.587A pdb=" N ALA A 293 " --> pdb=" O LEU A 289 " (cutoff:3.500A) Processing helix chain 'A' and resid 315 through 343 Processing helix chain 'A' and resid 346 through 352 Processing helix chain 'A' and resid 358 through 364 Processing helix chain 'A' and resid 368 through 382 Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 386 through 395 Processing helix chain 'A' and resid 404 through 410 removed outlier: 3.566A pdb=" N ASN A 407 " --> pdb=" O THR A 404 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY A 408 " --> pdb=" O PHE A 405 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER A 409 " --> pdb=" O ASP A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 411 through 426 removed outlier: 4.154A pdb=" N HIS A 415 " --> pdb=" O PRO A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 430 through 436 removed outlier: 3.755A pdb=" N LYS A 434 " --> pdb=" O TYR A 430 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASP A 435 " --> pdb=" O PRO A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 436 through 446 Processing helix chain 'A' and resid 477 through 482 Processing helix chain 'A' and resid 483 through 494 removed outlier: 3.716A pdb=" N ILE A 492 " --> pdb=" O ALA A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 526 removed outlier: 4.091A pdb=" N LYS A 526 " --> pdb=" O ASN A 522 " (cutoff:3.500A) Processing helix chain 'A' and resid 541 through 552 Processing helix chain 'A' and resid 561 through 571 Processing helix chain 'A' and resid 592 through 602 removed outlier: 3.554A pdb=" N ASP A 596 " --> pdb=" O GLY A 592 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 609 removed outlier: 3.904A pdb=" N LEU A 607 " --> pdb=" O ASP A 603 " (cutoff:3.500A) Processing helix chain 'A' and resid 612 through 626 Processing helix chain 'A' and resid 629 through 637 Processing helix chain 'A' and resid 638 through 643 removed outlier: 4.999A pdb=" N HIS A 641 " --> pdb=" O THR A 638 " (cutoff:3.500A) Processing helix chain 'A' and resid 644 through 653 removed outlier: 3.942A pdb=" N ARG A 653 " --> pdb=" O LYS A 649 " (cutoff:3.500A) Processing helix chain 'A' and resid 663 through 669 Processing helix chain 'A' and resid 678 through 685 Processing helix chain 'A' and resid 692 through 697 Processing helix chain 'A' and resid 702 through 716 removed outlier: 3.554A pdb=" N GLU A 706 " --> pdb=" O LEU A 702 " (cutoff:3.500A) Processing helix chain 'A' and resid 719 through 726 Processing helix chain 'A' and resid 730 through 751 Processing helix chain 'A' and resid 776 through 792 Processing helix chain 'A' and resid 794 through 799 Processing helix chain 'A' and resid 811 through 817 Processing helix chain 'A' and resid 832 through 836 Processing helix chain 'A' and resid 873 through 889 removed outlier: 3.777A pdb=" N ASN A 881 " --> pdb=" O LYS A 877 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N TYR A 882 " --> pdb=" O LYS A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 902 Processing helix chain 'A' and resid 909 through 922 Processing helix chain 'A' and resid 925 through 940 removed outlier: 3.637A pdb=" N LYS A 929 " --> pdb=" O ARG A 925 " (cutoff:3.500A) Processing helix chain 'A' and resid 959 through 971 removed outlier: 4.090A pdb=" N VAL A 963 " --> pdb=" O LYS A 959 " (cutoff:3.500A) Processing helix chain 'A' and resid 980 through 1001 removed outlier: 4.391A pdb=" N ALA A 984 " --> pdb=" O ASN A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 1004 through 1009 removed outlier: 3.823A pdb=" N PHE A1008 " --> pdb=" O LEU A1004 " (cutoff:3.500A) Processing helix chain 'A' and resid 1017 through 1022 removed outlier: 3.712A pdb=" N MET A1021 " --> pdb=" O ASP A1017 " (cutoff:3.500A) Processing helix chain 'A' and resid 1043 through 1047 Processing helix chain 'A' and resid 1078 through 1088 Processing helix chain 'A' and resid 1127 through 1132 Processing helix chain 'A' and resid 1170 through 1177 Processing helix chain 'A' and resid 1177 through 1186 Processing helix chain 'A' and resid 1191 through 1195 removed outlier: 3.754A pdb=" N ILE A1195 " --> pdb=" O LYS A1192 " (cutoff:3.500A) Processing helix chain 'A' and resid 1207 through 1209 No H-bonds generated for 'chain 'A' and resid 1207 through 1209' Processing helix chain 'A' and resid 1229 through 1241 Processing helix chain 'A' and resid 1248 through 1262 Processing helix chain 'A' and resid 1264 through 1280 removed outlier: 3.518A pdb=" N GLU A1268 " --> pdb=" O HIS A1264 " (cutoff:3.500A) Processing helix chain 'A' and resid 1283 through 1297 Processing helix chain 'A' and resid 1301 through 1312 removed outlier: 3.580A pdb=" N HIS A1311 " --> pdb=" O GLU A1307 " (cutoff:3.500A) Processing helix chain 'A' and resid 1313 through 1316 Processing helix chain 'A' and resid 1341 through 1344 removed outlier: 3.640A pdb=" N ASP A1344 " --> pdb=" O GLU A1341 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1341 through 1344' Processing helix chain 'A' and resid 1363 through 1365 No H-bonds generated for 'chain 'A' and resid 1363 through 1365' Processing sheet with id=AA1, first strand: chain 'A' and resid 954 through 957 removed outlier: 7.008A pdb=" N ILE A 7 " --> pdb=" O VAL A 760 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 46 removed outlier: 4.614A pdb=" N GLU A1357 " --> pdb=" O LYS A 33 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LEU A1203 " --> pdb=" O ILE A1348 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N SER A1202 " --> pdb=" O LEU A1214 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLU A1219 " --> pdb=" O ALA A1215 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 248 through 251 Processing sheet with id=AA4, first strand: chain 'A' and resid 838 through 840 Processing sheet with id=AA5, first strand: chain 'A' and resid 1049 through 1051 Processing sheet with id=AA6, first strand: chain 'A' and resid 1063 through 1065 removed outlier: 3.673A pdb=" N TRP A1074 " --> pdb=" O GLU A1064 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1120 through 1121 Processing sheet with id=AA8, first strand: chain 'A' and resid 1156 through 1167 removed outlier: 3.516A pdb=" N TYR A1141 " --> pdb=" O ILE A1166 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1156 through 1167 removed outlier: 3.516A pdb=" N TYR A1141 " --> pdb=" O ILE A1166 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 1324 through 1325 510 hydrogen bonds defined for protein. 1479 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 121 hydrogen bonds 238 hydrogen bond angles 0 basepair planarities 50 basepair parallelities 101 stacking parallelities Total time for adding SS restraints: 3.49 Time building geometry restraints manager: 1.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2794 1.33 - 1.45: 3769 1.45 - 1.58: 6537 1.58 - 1.70: 296 1.70 - 1.82: 34 Bond restraints: 13430 Sorted by residual: bond pdb=" C3' DG C 8 " pdb=" O3' DG C 8 " ideal model delta sigma weight residual 1.435 1.490 -0.055 1.30e-02 5.92e+03 1.78e+01 bond pdb=" N TYR A 639 " pdb=" CA TYR A 639 " ideal model delta sigma weight residual 1.456 1.493 -0.037 1.22e-02 6.72e+03 9.11e+00 bond pdb=" N ASP A 384 " pdb=" CA ASP A 384 " ideal model delta sigma weight residual 1.454 1.490 -0.036 1.19e-02 7.06e+03 9.01e+00 bond pdb=" N VAL A 339 " pdb=" CA VAL A 339 " ideal model delta sigma weight residual 1.462 1.496 -0.034 1.18e-02 7.18e+03 8.30e+00 bond pdb=" N MET A 383 " pdb=" CA MET A 383 " ideal model delta sigma weight residual 1.454 1.488 -0.034 1.18e-02 7.18e+03 8.24e+00 ... (remaining 13425 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.09: 18256 2.09 - 4.19: 571 4.19 - 6.28: 73 6.28 - 8.37: 17 8.37 - 10.47: 5 Bond angle restraints: 18922 Sorted by residual: angle pdb=" O4' DC C 26 " pdb=" C4' DC C 26 " pdb=" C3' DC C 26 " ideal model delta sigma weight residual 106.00 102.88 3.12 6.00e-01 2.78e+00 2.70e+01 angle pdb=" N1 U B 72 " pdb=" C2 U B 72 " pdb=" O2 U B 72 " ideal model delta sigma weight residual 122.80 125.95 -3.15 7.00e-01 2.04e+00 2.02e+01 angle pdb=" C1' U B 72 " pdb=" N1 U B 72 " pdb=" C2 U B 72 " ideal model delta sigma weight residual 117.70 123.09 -5.39 1.20e+00 6.94e-01 2.02e+01 angle pdb=" O4' DT C 23 " pdb=" C4' DT C 23 " pdb=" C3' DT C 23 " ideal model delta sigma weight residual 106.00 103.31 2.69 6.00e-01 2.78e+00 2.01e+01 angle pdb=" N3 DT C 16 " pdb=" C4 DT C 16 " pdb=" O4 DT C 16 " ideal model delta sigma weight residual 119.90 122.57 -2.67 6.00e-01 2.78e+00 1.98e+01 ... (remaining 18917 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.83: 7423 34.83 - 69.65: 505 69.65 - 104.48: 32 104.48 - 139.31: 1 139.31 - 174.13: 6 Dihedral angle restraints: 7967 sinusoidal: 3988 harmonic: 3979 Sorted by residual: dihedral pdb=" O4' C B 70 " pdb=" C1' C B 70 " pdb=" N1 C B 70 " pdb=" C2 C B 70 " ideal model delta sinusoidal sigma weight residual 200.00 32.88 167.12 1 1.50e+01 4.44e-03 8.43e+01 dihedral pdb=" O4' G B 5 " pdb=" C1' G B 5 " pdb=" N9 G B 5 " pdb=" C4 G B 5 " ideal model delta sinusoidal sigma weight residual 70.00 -5.54 75.54 1 2.00e+01 2.50e-03 1.80e+01 dihedral pdb=" C4' DC D 34 " pdb=" C3' DC D 34 " pdb=" O3' DC D 34 " pdb=" P DG D 35 " ideal model delta sinusoidal sigma weight residual -140.00 34.13 -174.13 1 3.50e+01 8.16e-04 1.56e+01 ... (remaining 7964 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.103: 2124 0.103 - 0.206: 129 0.206 - 0.309: 4 0.309 - 0.411: 0 0.411 - 0.514: 5 Chirality restraints: 2262 Sorted by residual: chirality pdb=" P C B 67 " pdb=" OP1 C B 67 " pdb=" OP2 C B 67 " pdb=" O5' C B 67 " both_signs ideal model delta sigma weight residual True 2.41 -2.92 -0.51 2.00e-01 2.50e+01 6.61e+00 chirality pdb=" P A B 69 " pdb=" OP1 A B 69 " pdb=" OP2 A B 69 " pdb=" O5' A B 69 " both_signs ideal model delta sigma weight residual True 2.41 -2.92 -0.51 2.00e-01 2.50e+01 6.41e+00 chirality pdb=" P A B 68 " pdb=" OP1 A B 68 " pdb=" OP2 A B 68 " pdb=" O5' A B 68 " both_signs ideal model delta sigma weight residual True 2.41 -2.91 -0.50 2.00e-01 2.50e+01 6.26e+00 ... (remaining 2259 not shown) Planarity restraints: 1893 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 951 " -0.335 9.50e-02 1.11e+02 1.50e-01 1.39e+01 pdb=" NE ARG A 951 " 0.021 2.00e-02 2.50e+03 pdb=" CZ ARG A 951 " 0.000 2.00e-02 2.50e+03 pdb=" NH1 ARG A 951 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG A 951 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL A 549 " 0.016 2.00e-02 2.50e+03 3.19e-02 1.02e+01 pdb=" C VAL A 549 " -0.055 2.00e-02 2.50e+03 pdb=" O VAL A 549 " 0.020 2.00e-02 2.50e+03 pdb=" N ASP A 550 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLU A 566 " -0.015 2.00e-02 2.50e+03 3.09e-02 9.53e+00 pdb=" CD GLU A 566 " 0.053 2.00e-02 2.50e+03 pdb=" OE1 GLU A 566 " -0.019 2.00e-02 2.50e+03 pdb=" OE2 GLU A 566 " -0.019 2.00e-02 2.50e+03 ... (remaining 1890 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 2024 2.76 - 3.30: 11761 3.30 - 3.83: 23259 3.83 - 4.37: 26961 4.37 - 4.90: 42016 Nonbonded interactions: 106021 Sorted by model distance: nonbonded pdb=" OE2 GLU A 762 " pdb=" OG SER A 960 " model vdw 2.229 3.040 nonbonded pdb=" O2' A B 47 " pdb=" O LEU A 101 " model vdw 2.255 3.040 nonbonded pdb=" OH TYR A 5 " pdb=" O HIS A 754 " model vdw 2.273 3.040 nonbonded pdb=" O ILE A1273 " pdb=" OG SER A1277 " model vdw 2.294 3.040 nonbonded pdb=" OH TYR A 517 " pdb=" NZ LYS A 554 " model vdw 2.295 3.120 ... (remaining 106016 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=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: 12.570 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: 0.240 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 15.630 Find NCS groups from input model: 0.060 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:7.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 36.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8755 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 : 0.005 0.060 13430 Z= 0.356 Angle : 0.832 10.468 18922 Z= 0.589 Chirality : 0.054 0.514 2262 Planarity : 0.007 0.150 1893 Dihedral : 20.181 174.133 5389 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 0.61 % Allowed : 21.19 % Favored : 78.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.95 (0.21), residues: 1350 helix: -0.13 (0.19), residues: 641 sheet: 0.14 (0.45), residues: 119 loop : -1.28 (0.23), residues: 590 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG A 400 TYR 0.032 0.002 TYR A 594 PHE 0.050 0.002 PHE A 897 TRP 0.013 0.002 TRP A 476 HIS 0.009 0.001 HIS A 328 Details of bonding type rmsd/Z covalent geometry : bond 0.00512 / 0.36 (13430) covalent geometry : angle 0.83199 / 0.59 (18922) hydrogen bonds : bond 0.13050 / 12.38 ( 620) hydrogen bonds : angle 6.49412 / 8.54 ( 1717) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 114 time to evaluate : 0.444 Fit side-chains REVERT: A 84 GLU cc_start: 0.8781 (pp20) cc_final: 0.8560 (tm-30) REVERT: A 397 ASP cc_start: 0.7885 (t0) cc_final: 0.7434 (t0) REVERT: A 424 ARG cc_start: 0.8587 (mmm-85) cc_final: 0.8051 (mmt-90) REVERT: A 506 LYS cc_start: 0.7786 (mtmt) cc_final: 0.7057 (mmmt) REVERT: A 517 TYR cc_start: 0.8409 (m-80) cc_final: 0.8188 (m-10) REVERT: A 649 LYS cc_start: 0.8884 (tttm) cc_final: 0.8517 (tptt) REVERT: A 663 SER cc_start: 0.8890 (t) cc_final: 0.8659 (p) REVERT: A 721 HIS cc_start: 0.8225 (m90) cc_final: 0.7793 (t-170) REVERT: A 757 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8398 (mt-10) REVERT: A 933 GLN cc_start: 0.8621 (tt0) cc_final: 0.8264 (tm-30) REVERT: A 1124 LYS cc_start: 0.8562 (tppt) cc_final: 0.8068 (tmtm) REVERT: A 1160 VAL cc_start: 0.8536 (p) cc_final: 0.8218 (m) outliers start: 5 outliers final: 3 residues processed: 116 average time/residue: 0.5957 time to fit residues: 75.6353 Evaluate side-chains 103 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 100 time to evaluate : 0.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 98 optimal weight: 20.0000 chunk 107 optimal weight: 6.9990 chunk 10 optimal weight: 4.9990 chunk 66 optimal weight: 2.9990 chunk 130 optimal weight: 0.9990 chunk 124 optimal weight: 0.6980 chunk 103 optimal weight: 0.0060 chunk 77 optimal weight: 2.9990 chunk 122 optimal weight: 0.9990 chunk 91 optimal weight: 5.9990 chunk 55 optimal weight: 0.9990 overall best weight: 0.7402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 612 ASN A 758 ASN A 844 GLN ** A 920 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.130049 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3207 r_free = 0.3207 target = 0.086877 restraints weight = 21855.064| |-----------------------------------------------------------------------------| r_work (start): 0.3063 rms_B_bonded: 1.98 r_work: 0.2937 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.2830 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.2830 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.1016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 13430 Z= 0.171 Angle : 0.567 8.877 18922 Z= 0.326 Chirality : 0.042 0.267 2262 Planarity : 0.004 0.054 1893 Dihedral : 21.086 174.682 3477 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 4.00 % Allowed : 16.95 % Favored : 79.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.06 (0.22), residues: 1350 helix: 0.75 (0.20), residues: 647 sheet: 0.17 (0.46), residues: 121 loop : -0.94 (0.24), residues: 582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 664 TYR 0.014 0.001 TYR A 362 PHE 0.018 0.001 PHE A 897 TRP 0.012 0.001 TRP A 476 HIS 0.003 0.001 HIS A 160 Details of bonding type rmsd/Z covalent geometry : bond 0.00356 / 0.17 (13430) covalent geometry : angle 0.56707 / 0.33 (18922) hydrogen bonds : bond 0.04499 / 4.59 ( 620) hydrogen bonds : angle 4.85575 / 6.34 ( 1717) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 103 time to evaluate : 0.466 Fit side-chains REVERT: A 342 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7740 (mm-40) REVERT: A 383 MET cc_start: 0.7987 (ttm) cc_final: 0.7763 (mtm) REVERT: A 390 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8656 (mm) REVERT: A 397 ASP cc_start: 0.8307 (t0) cc_final: 0.7776 (t0) REVERT: A 424 ARG cc_start: 0.8561 (mmm-85) cc_final: 0.8036 (mmt-90) REVERT: A 506 LYS cc_start: 0.7778 (mtmt) cc_final: 0.6922 (mmmt) REVERT: A 544 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.8269 (pm20) REVERT: A 649 LYS cc_start: 0.8811 (tttm) cc_final: 0.8448 (tptt) REVERT: A 663 SER cc_start: 0.8592 (t) cc_final: 0.8374 (m) REVERT: A 721 HIS cc_start: 0.8199 (m90) cc_final: 0.7829 (t-170) REVERT: A 933 GLN cc_start: 0.8668 (tt0) cc_final: 0.8113 (tm130) REVERT: A 1124 LYS cc_start: 0.8625 (tppt) cc_final: 0.8130 (tptp) outliers start: 33 outliers final: 14 residues processed: 130 average time/residue: 0.5398 time to fit residues: 77.4006 Evaluate side-chains 108 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 91 time to evaluate : 0.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 342 GLN Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 544 GLN Chi-restraints excluded: chain A residue 619 ILE Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 75 optimal weight: 0.9980 chunk 140 optimal weight: 0.5980 chunk 101 optimal weight: 0.9990 chunk 107 optimal weight: 0.1980 chunk 90 optimal weight: 1.9990 chunk 31 optimal weight: 0.9990 chunk 0 optimal weight: 9.9990 chunk 32 optimal weight: 6.9990 chunk 88 optimal weight: 0.9990 chunk 24 optimal weight: 0.0870 chunk 23 optimal weight: 0.9990 overall best weight: 0.5760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 612 ASN ** A 920 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 = 0.3796 r_free = 0.3796 target = 0.127781 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.083408 restraints weight = 21707.016| |-----------------------------------------------------------------------------| r_work (start): 0.3056 rms_B_bonded: 1.93 r_work: 0.2944 rms_B_bonded: 2.73 restraints_weight: 0.5000 r_work: 0.2838 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.2838 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.1407 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 13430 Z= 0.143 Angle : 0.514 7.757 18922 Z= 0.300 Chirality : 0.040 0.267 2262 Planarity : 0.003 0.053 1893 Dihedral : 21.124 174.758 3477 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 3.39 % Allowed : 18.64 % Favored : 77.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.33 (0.23), residues: 1350 helix: 1.18 (0.21), residues: 654 sheet: 0.10 (0.46), residues: 123 loop : -0.83 (0.26), residues: 573 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A1078 TYR 0.025 0.001 TYR A 515 PHE 0.015 0.001 PHE A 916 TRP 0.012 0.001 TRP A 476 HIS 0.004 0.001 HIS A 328 Details of bonding type rmsd/Z covalent geometry : bond 0.00282 / 0.14 (13430) covalent geometry : angle 0.51447 / 0.30 (18922) hydrogen bonds : bond 0.04085 / 4.17 ( 620) hydrogen bonds : angle 4.50341 / 5.83 ( 1717) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 102 time to evaluate : 0.445 Fit side-chains REVERT: A 390 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8674 (mm) REVERT: A 397 ASP cc_start: 0.8294 (t0) cc_final: 0.7794 (t0) REVERT: A 424 ARG cc_start: 0.8531 (mmm-85) cc_final: 0.8033 (mmt-90) REVERT: A 506 LYS cc_start: 0.7781 (mtmt) cc_final: 0.7062 (mmmt) REVERT: A 649 LYS cc_start: 0.8835 (tttm) cc_final: 0.8451 (tptt) REVERT: A 653 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7923 (mmp-170) REVERT: A 663 SER cc_start: 0.8567 (t) cc_final: 0.8278 (p) REVERT: A 721 HIS cc_start: 0.8289 (m90) cc_final: 0.7891 (t-170) REVERT: A 917 ILE cc_start: 0.7887 (OUTLIER) cc_final: 0.7286 (pp) REVERT: A 933 GLN cc_start: 0.8643 (tt0) cc_final: 0.8293 (tm130) REVERT: A 1124 LYS cc_start: 0.8598 (tppt) cc_final: 0.8119 (tmtm) outliers start: 28 outliers final: 10 residues processed: 124 average time/residue: 0.5410 time to fit residues: 74.0069 Evaluate side-chains 99 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 86 time to evaluate : 0.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 58 optimal weight: 0.8980 chunk 105 optimal weight: 0.0770 chunk 132 optimal weight: 0.7980 chunk 21 optimal weight: 1.9990 chunk 15 optimal weight: 3.9990 chunk 118 optimal weight: 0.7980 chunk 55 optimal weight: 1.9990 chunk 148 optimal weight: 1.9990 chunk 20 optimal weight: 0.5980 chunk 44 optimal weight: 0.0670 chunk 70 optimal weight: 4.9990 overall best weight: 0.4676 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 612 ASN A 899 ASN ** A 920 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 = 0.3801 r_free = 0.3801 target = 0.128223 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3197 r_free = 0.3197 target = 0.083884 restraints weight = 21876.157| |-----------------------------------------------------------------------------| r_work (start): 0.3057 rms_B_bonded: 1.93 r_work: 0.2945 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.2838 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2838 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.1724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 13430 Z= 0.129 Angle : 0.487 7.406 18922 Z= 0.287 Chirality : 0.039 0.262 2262 Planarity : 0.003 0.052 1893 Dihedral : 21.064 174.726 3477 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 2.91 % Allowed : 18.77 % Favored : 78.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.61 (0.23), residues: 1350 helix: 1.45 (0.21), residues: 647 sheet: 0.04 (0.46), residues: 123 loop : -0.68 (0.26), residues: 580 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 664 TYR 0.012 0.001 TYR A 155 PHE 0.014 0.001 PHE A 916 TRP 0.010 0.001 TRP A 476 HIS 0.007 0.001 HIS A 840 Details of bonding type rmsd/Z covalent geometry : bond 0.00251 / 0.13 (13430) covalent geometry : angle 0.48691 / 0.29 (18922) hydrogen bonds : bond 0.03685 / 3.78 ( 620) hydrogen bonds : angle 4.29662 / 5.54 ( 1717) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 94 time to evaluate : 0.337 Fit side-chains revert: symmetry clash REVERT: A 84 GLU cc_start: 0.8855 (tm-30) cc_final: 0.8652 (tp30) REVERT: A 390 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8656 (mm) REVERT: A 397 ASP cc_start: 0.8298 (t0) cc_final: 0.7885 (t0) REVERT: A 424 ARG cc_start: 0.8584 (mmm-85) cc_final: 0.8088 (mmt-90) REVERT: A 649 LYS cc_start: 0.8818 (tttm) cc_final: 0.8436 (tptt) REVERT: A 653 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.7976 (mmp-170) REVERT: A 663 SER cc_start: 0.8509 (t) cc_final: 0.8202 (p) REVERT: A 664 ARG cc_start: 0.8612 (mmm-85) cc_final: 0.8348 (tpp80) REVERT: A 721 HIS cc_start: 0.8327 (m90) cc_final: 0.7906 (t-170) REVERT: A 863 ASN cc_start: 0.6770 (p0) cc_final: 0.6552 (p0) REVERT: A 917 ILE cc_start: 0.7967 (OUTLIER) cc_final: 0.7456 (pp) REVERT: A 933 GLN cc_start: 0.8637 (tt0) cc_final: 0.8090 (tm130) REVERT: A 948 LYS cc_start: 0.8226 (tppp) cc_final: 0.7787 (tppt) REVERT: A 1124 LYS cc_start: 0.8614 (tppt) cc_final: 0.8136 (tmtm) outliers start: 24 outliers final: 11 residues processed: 112 average time/residue: 0.5655 time to fit residues: 69.6786 Evaluate side-chains 103 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 89 time to evaluate : 0.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 44 optimal weight: 0.9980 chunk 74 optimal weight: 2.9990 chunk 119 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 36 optimal weight: 7.9990 chunk 145 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 89 optimal weight: 0.8980 chunk 65 optimal weight: 2.9990 chunk 81 optimal weight: 6.9990 chunk 91 optimal weight: 5.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 899 ASN ** A 920 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 = 0.3782 r_free = 0.3782 target = 0.127413 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.084036 restraints weight = 21998.159| |-----------------------------------------------------------------------------| r_work (start): 0.2996 rms_B_bonded: 1.97 r_work: 0.2860 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2750 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.2750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8990 moved from start: 0.2046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 13430 Z= 0.243 Angle : 0.566 8.761 18922 Z= 0.325 Chirality : 0.043 0.312 2262 Planarity : 0.004 0.094 1893 Dihedral : 21.172 174.438 3477 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 3.75 % Allowed : 17.19 % Favored : 79.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.51 (0.23), residues: 1350 helix: 1.34 (0.21), residues: 647 sheet: 0.14 (0.46), residues: 120 loop : -0.73 (0.26), residues: 583 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 557 TYR 0.021 0.002 TYR A 362 PHE 0.015 0.002 PHE A1327 TRP 0.014 0.002 TRP A 476 HIS 0.006 0.001 HIS A1241 Details of bonding type rmsd/Z covalent geometry : bond 0.00519 / 0.24 (13430) covalent geometry : angle 0.56555 / 0.33 (18922) hydrogen bonds : bond 0.04424 / 4.51 ( 620) hydrogen bonds : angle 4.36114 / 5.63 ( 1717) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 88 time to evaluate : 0.432 Fit side-chains REVERT: A 40 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.8247 (ttt180) REVERT: A 390 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8814 (mm) REVERT: A 397 ASP cc_start: 0.8495 (t0) cc_final: 0.8040 (t0) REVERT: A 424 ARG cc_start: 0.8790 (mmm-85) cc_final: 0.8272 (mmt-90) REVERT: A 506 LYS cc_start: 0.8129 (mtmt) cc_final: 0.7385 (mmmt) REVERT: A 653 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.8117 (mmp-170) REVERT: A 933 GLN cc_start: 0.8816 (tt0) cc_final: 0.8462 (tm130) REVERT: A 948 LYS cc_start: 0.8300 (tppp) cc_final: 0.7957 (tppt) REVERT: A 1124 LYS cc_start: 0.8752 (tppt) cc_final: 0.8340 (tmtm) outliers start: 31 outliers final: 14 residues processed: 114 average time/residue: 0.5726 time to fit residues: 71.4660 Evaluate side-chains 101 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 84 time to evaluate : 0.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ARG Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 457 ARG Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 922 VAL Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 127 optimal weight: 0.8980 chunk 119 optimal weight: 2.9990 chunk 46 optimal weight: 0.5980 chunk 129 optimal weight: 0.7980 chunk 2 optimal weight: 3.9990 chunk 27 optimal weight: 0.2980 chunk 12 optimal weight: 10.0000 chunk 96 optimal weight: 20.0000 chunk 58 optimal weight: 0.5980 chunk 121 optimal weight: 1.9990 chunk 20 optimal weight: 0.7980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 920 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 = 0.3751 r_free = 0.3751 target = 0.124954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.080248 restraints weight = 21539.905| |-----------------------------------------------------------------------------| r_work (start): 0.2988 rms_B_bonded: 1.93 r_work: 0.2870 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.2764 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2764 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8777 moved from start: 0.2132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 13430 Z= 0.140 Angle : 0.502 9.049 18922 Z= 0.292 Chirality : 0.040 0.274 2262 Planarity : 0.003 0.054 1893 Dihedral : 21.195 174.104 3477 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 5.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 3.03 % Allowed : 17.92 % Favored : 79.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.68 (0.23), residues: 1350 helix: 1.54 (0.21), residues: 647 sheet: 0.02 (0.46), residues: 124 loop : -0.67 (0.26), residues: 579 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 967 TYR 0.014 0.001 TYR A 515 PHE 0.013 0.001 PHE A 916 TRP 0.010 0.001 TRP A 476 HIS 0.003 0.001 HIS A 328 Details of bonding type rmsd/Z covalent geometry : bond 0.00282 / 0.14 (13430) covalent geometry : angle 0.50208 / 0.29 (18922) hydrogen bonds : bond 0.03809 / 3.92 ( 620) hydrogen bonds : angle 4.25629 / 5.48 ( 1717) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 88 time to evaluate : 0.438 Fit side-chains REVERT: A 390 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8609 (mm) REVERT: A 397 ASP cc_start: 0.8245 (t0) cc_final: 0.7747 (t0) REVERT: A 404 THR cc_start: 0.9188 (OUTLIER) cc_final: 0.8908 (p) REVERT: A 424 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.7945 (mmt-90) REVERT: A 506 LYS cc_start: 0.7969 (mtmt) cc_final: 0.7238 (mmmt) REVERT: A 557 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7612 (mmt-90) REVERT: A 653 ARG cc_start: 0.8274 (OUTLIER) cc_final: 0.8018 (mmp-170) REVERT: A 863 ASN cc_start: 0.6702 (p0) cc_final: 0.6439 (p0) REVERT: A 895 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.7524 (ptm-80) REVERT: A 897 PHE cc_start: 0.8110 (t80) cc_final: 0.7846 (t80) REVERT: A 917 ILE cc_start: 0.8024 (OUTLIER) cc_final: 0.7525 (pp) REVERT: A 933 GLN cc_start: 0.8621 (tt0) cc_final: 0.8238 (tm130) REVERT: A 948 LYS cc_start: 0.8355 (tppp) cc_final: 0.7977 (tppt) REVERT: A 1124 LYS cc_start: 0.8646 (tppt) cc_final: 0.8153 (tmtm) outliers start: 25 outliers final: 12 residues processed: 108 average time/residue: 0.5120 time to fit residues: 61.0071 Evaluate side-chains 104 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 86 time to evaluate : 0.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 557 ARG Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 895 ARG Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 8 optimal weight: 4.9990 chunk 140 optimal weight: 0.6980 chunk 146 optimal weight: 0.9980 chunk 122 optimal weight: 1.9990 chunk 125 optimal weight: 0.1980 chunk 26 optimal weight: 0.9990 chunk 4 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 40 optimal weight: 0.5980 chunk 29 optimal weight: 0.9980 chunk 97 optimal weight: 0.0980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 920 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 = 0.3760 r_free = 0.3760 target = 0.125667 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.081191 restraints weight = 21544.469| |-----------------------------------------------------------------------------| r_work (start): 0.3004 rms_B_bonded: 1.93 r_work: 0.2882 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2775 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.2775 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8776 moved from start: 0.2242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 13430 Z= 0.131 Angle : 0.486 9.145 18922 Z= 0.284 Chirality : 0.039 0.270 2262 Planarity : 0.003 0.054 1893 Dihedral : 21.091 175.118 3477 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 4.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 3.27 % Allowed : 17.31 % Favored : 79.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.78 (0.23), residues: 1350 helix: 1.64 (0.21), residues: 647 sheet: 0.04 (0.46), residues: 124 loop : -0.64 (0.26), residues: 579 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 557 TYR 0.012 0.001 TYR A 155 PHE 0.011 0.001 PHE A 446 TRP 0.009 0.001 TRP A 476 HIS 0.003 0.001 HIS A 116 Details of bonding type rmsd/Z covalent geometry : bond 0.00257 / 0.13 (13430) covalent geometry : angle 0.48625 / 0.28 (18922) hydrogen bonds : bond 0.03679 / 3.79 ( 620) hydrogen bonds : angle 4.16275 / 5.36 ( 1717) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 93 time to evaluate : 0.471 Fit side-chains REVERT: A 390 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8602 (mm) REVERT: A 397 ASP cc_start: 0.8296 (t0) cc_final: 0.7810 (t0) REVERT: A 404 THR cc_start: 0.9185 (OUTLIER) cc_final: 0.8906 (p) REVERT: A 424 ARG cc_start: 0.8578 (mmm-85) cc_final: 0.8055 (mmt-90) REVERT: A 506 LYS cc_start: 0.7973 (mtmt) cc_final: 0.7207 (mmmm) REVERT: A 557 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7649 (mmt-90) REVERT: A 653 ARG cc_start: 0.8246 (OUTLIER) cc_final: 0.8000 (mmp-170) REVERT: A 863 ASN cc_start: 0.6659 (p0) cc_final: 0.6420 (p0) REVERT: A 895 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.7519 (ptm-80) REVERT: A 897 PHE cc_start: 0.8118 (t80) cc_final: 0.7834 (t80) REVERT: A 917 ILE cc_start: 0.8035 (OUTLIER) cc_final: 0.7545 (pp) REVERT: A 933 GLN cc_start: 0.8629 (tt0) cc_final: 0.8242 (tm130) REVERT: A 948 LYS cc_start: 0.8338 (tppp) cc_final: 0.7989 (tppt) REVERT: A 952 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8277 (mt-10) REVERT: A 1124 LYS cc_start: 0.8647 (tppt) cc_final: 0.8163 (tmtm) outliers start: 27 outliers final: 13 residues processed: 113 average time/residue: 0.5168 time to fit residues: 64.2589 Evaluate side-chains 106 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 87 time to evaluate : 0.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 557 ARG Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 895 ARG Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1037 PHE Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 127 optimal weight: 0.6980 chunk 111 optimal weight: 0.9980 chunk 41 optimal weight: 7.9990 chunk 131 optimal weight: 0.9990 chunk 86 optimal weight: 2.9990 chunk 4 optimal weight: 3.9990 chunk 76 optimal weight: 0.8980 chunk 56 optimal weight: 0.0870 chunk 93 optimal weight: 6.9990 chunk 71 optimal weight: 20.0000 chunk 140 optimal weight: 1.9990 overall best weight: 0.7360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 920 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 = 0.3748 r_free = 0.3748 target = 0.124755 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3117 r_free = 0.3117 target = 0.079968 restraints weight = 21585.684| |-----------------------------------------------------------------------------| r_work (start): 0.2982 rms_B_bonded: 1.94 r_work: 0.2861 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2754 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.2754 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8783 moved from start: 0.2357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 13430 Z= 0.156 Angle : 0.506 7.441 18922 Z= 0.293 Chirality : 0.040 0.278 2262 Planarity : 0.003 0.054 1893 Dihedral : 21.087 175.306 3477 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 4.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 2.91 % Allowed : 17.80 % Favored : 79.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.79 (0.23), residues: 1350 helix: 1.65 (0.21), residues: 645 sheet: 0.11 (0.46), residues: 122 loop : -0.64 (0.26), residues: 583 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 967 TYR 0.014 0.001 TYR A 155 PHE 0.012 0.001 PHE A 446 TRP 0.010 0.001 TRP A 476 HIS 0.004 0.001 HIS A1241 Details of bonding type rmsd/Z covalent geometry : bond 0.00326 / 0.16 (13430) covalent geometry : angle 0.50606 / 0.29 (18922) hydrogen bonds : bond 0.03771 / 3.86 ( 620) hydrogen bonds : angle 4.15325 / 5.37 ( 1717) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 86 time to evaluate : 0.416 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 390 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8599 (mm) REVERT: A 397 ASP cc_start: 0.8277 (t0) cc_final: 0.7771 (t0) REVERT: A 404 THR cc_start: 0.9177 (OUTLIER) cc_final: 0.8901 (p) REVERT: A 424 ARG cc_start: 0.8579 (mmm-85) cc_final: 0.8058 (mmt-90) REVERT: A 587 PHE cc_start: 0.8146 (m-10) cc_final: 0.7934 (m-10) REVERT: A 653 ARG cc_start: 0.8205 (OUTLIER) cc_final: 0.7974 (mmp-170) REVERT: A 895 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7551 (ptm-80) REVERT: A 897 PHE cc_start: 0.8152 (t80) cc_final: 0.7863 (t80) REVERT: A 917 ILE cc_start: 0.8088 (OUTLIER) cc_final: 0.7592 (pp) REVERT: A 933 GLN cc_start: 0.8648 (tt0) cc_final: 0.8259 (tm130) REVERT: A 948 LYS cc_start: 0.8375 (tppp) cc_final: 0.8034 (tppt) REVERT: A 952 GLU cc_start: 0.8820 (mt-10) cc_final: 0.8293 (mt-10) REVERT: A 1124 LYS cc_start: 0.8653 (tppt) cc_final: 0.8158 (tmtm) outliers start: 24 outliers final: 14 residues processed: 105 average time/residue: 0.4948 time to fit residues: 57.3318 Evaluate side-chains 104 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 85 time to evaluate : 0.424 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 653 ARG Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 895 ARG Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1183 GLU Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 132 optimal weight: 3.9990 chunk 34 optimal weight: 9.9990 chunk 129 optimal weight: 0.8980 chunk 80 optimal weight: 2.9990 chunk 143 optimal weight: 0.7980 chunk 25 optimal weight: 0.2980 chunk 110 optimal weight: 1.9990 chunk 17 optimal weight: 1.9990 chunk 133 optimal weight: 0.6980 chunk 61 optimal weight: 0.9980 chunk 103 optimal weight: 7.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 77 ASN ** A 920 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 = 0.3748 r_free = 0.3748 target = 0.124751 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3117 r_free = 0.3117 target = 0.079952 restraints weight = 21570.486| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 1.94 r_work: 0.2865 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.2759 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.2759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8781 moved from start: 0.2479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 13430 Z= 0.154 Angle : 0.499 7.382 18922 Z= 0.290 Chirality : 0.040 0.278 2262 Planarity : 0.003 0.053 1893 Dihedral : 21.113 175.192 3477 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 3.03 % Allowed : 18.04 % Favored : 78.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.82 (0.23), residues: 1350 helix: 1.68 (0.21), residues: 645 sheet: 0.13 (0.46), residues: 122 loop : -0.64 (0.26), residues: 583 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 557 TYR 0.013 0.001 TYR A 155 PHE 0.014 0.001 PHE A1037 TRP 0.010 0.001 TRP A 476 HIS 0.003 0.001 HIS A 116 Details of bonding type rmsd/Z covalent geometry : bond 0.00321 / 0.15 (13430) covalent geometry : angle 0.49850 / 0.29 (18922) hydrogen bonds : bond 0.03730 / 3.83 ( 620) hydrogen bonds : angle 4.14031 / 5.35 ( 1717) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 84 time to evaluate : 0.355 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 390 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8601 (mm) REVERT: A 397 ASP cc_start: 0.8222 (t0) cc_final: 0.7705 (t0) REVERT: A 404 THR cc_start: 0.9188 (OUTLIER) cc_final: 0.8918 (p) REVERT: A 424 ARG cc_start: 0.8570 (mmm-85) cc_final: 0.7938 (mmt-90) REVERT: A 557 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.7701 (tpp80) REVERT: A 895 ARG cc_start: 0.7973 (OUTLIER) cc_final: 0.7580 (ptm-80) REVERT: A 897 PHE cc_start: 0.8166 (t80) cc_final: 0.7949 (t80) REVERT: A 917 ILE cc_start: 0.8144 (OUTLIER) cc_final: 0.7656 (pp) REVERT: A 933 GLN cc_start: 0.8674 (tt0) cc_final: 0.8329 (tm130) REVERT: A 948 LYS cc_start: 0.8396 (tppp) cc_final: 0.8061 (tppt) REVERT: A 952 GLU cc_start: 0.8815 (mt-10) cc_final: 0.8290 (mt-10) REVERT: A 1124 LYS cc_start: 0.8646 (tppt) cc_final: 0.8169 (tmtm) outliers start: 25 outliers final: 15 residues processed: 104 average time/residue: 0.5614 time to fit residues: 64.0478 Evaluate side-chains 99 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 79 time to evaluate : 0.468 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 557 ARG Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 680 LEU Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 750 VAL Chi-restraints excluded: chain A residue 895 ARG Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1183 GLU Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 33 optimal weight: 0.0570 chunk 135 optimal weight: 0.0170 chunk 102 optimal weight: 2.9990 chunk 66 optimal weight: 1.9990 chunk 61 optimal weight: 0.9990 chunk 79 optimal weight: 2.9990 chunk 128 optimal weight: 0.8980 chunk 81 optimal weight: 2.9990 chunk 32 optimal weight: 0.9980 chunk 56 optimal weight: 0.1980 chunk 123 optimal weight: 2.9990 overall best weight: 0.4336 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 920 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 = 0.3764 r_free = 0.3764 target = 0.125870 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3143 r_free = 0.3143 target = 0.081293 restraints weight = 21728.604| |-----------------------------------------------------------------------------| r_work (start): 0.3006 rms_B_bonded: 1.93 r_work: 0.2885 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2778 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.2778 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8763 moved from start: 0.2540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 13430 Z= 0.122 Angle : 0.483 7.391 18922 Z= 0.283 Chirality : 0.039 0.264 2262 Planarity : 0.003 0.053 1893 Dihedral : 21.076 175.760 3477 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 2.54 % Allowed : 18.40 % Favored : 79.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.87 (0.23), residues: 1350 helix: 1.71 (0.21), residues: 648 sheet: 0.11 (0.46), residues: 121 loop : -0.60 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 557 TYR 0.011 0.001 TYR A 155 PHE 0.011 0.001 PHE A 446 TRP 0.008 0.001 TRP A 476 HIS 0.003 0.001 HIS A 116 Details of bonding type rmsd/Z covalent geometry : bond 0.00237 / 0.12 (13430) covalent geometry : angle 0.48291 / 0.28 (18922) hydrogen bonds : bond 0.03575 / 3.68 ( 620) hydrogen bonds : angle 4.08703 / 5.29 ( 1717) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2700 Ramachandran restraints generated. 1350 Oldfield, 0 Emsley, 1350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.472 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 145 SER cc_start: 0.8154 (t) cc_final: 0.7928 (p) REVERT: A 390 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8595 (mm) REVERT: A 397 ASP cc_start: 0.8199 (t0) cc_final: 0.7684 (t0) REVERT: A 404 THR cc_start: 0.9182 (OUTLIER) cc_final: 0.8914 (p) REVERT: A 424 ARG cc_start: 0.8556 (mmm-85) cc_final: 0.7921 (mmt-90) REVERT: A 557 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7706 (tpp80) REVERT: A 917 ILE cc_start: 0.8140 (OUTLIER) cc_final: 0.7752 (mp) REVERT: A 933 GLN cc_start: 0.8713 (tt0) cc_final: 0.8311 (tm130) REVERT: A 948 LYS cc_start: 0.8398 (tppp) cc_final: 0.8050 (tppt) REVERT: A 952 GLU cc_start: 0.8800 (mt-10) cc_final: 0.8305 (mt-10) REVERT: A 1124 LYS cc_start: 0.8647 (tppt) cc_final: 0.8159 (tmtm) REVERT: A 1312 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8949 (mp) outliers start: 21 outliers final: 13 residues processed: 98 average time/residue: 0.5446 time to fit residues: 58.7652 Evaluate side-chains 98 residues out of total 1217 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 80 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 524 LEU Chi-restraints excluded: chain A residue 557 ARG Chi-restraints excluded: chain A residue 559 VAL Chi-restraints excluded: chain A residue 651 LEU Chi-restraints excluded: chain A residue 730 SER Chi-restraints excluded: chain A residue 733 ILE Chi-restraints excluded: chain A residue 917 ILE Chi-restraints excluded: chain A residue 953 VAL Chi-restraints excluded: chain A residue 1092 VAL Chi-restraints excluded: chain A residue 1183 GLU Chi-restraints excluded: chain A residue 1225 GLU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1312 LEU Chi-restraints excluded: chain A residue 1342 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 149 random chunks: chunk 48 optimal weight: 0.9980 chunk 72 optimal weight: 5.9990 chunk 133 optimal weight: 0.0770 chunk 89 optimal weight: 0.7980 chunk 146 optimal weight: 0.2980 chunk 37 optimal weight: 8.9990 chunk 82 optimal weight: 0.8980 chunk 107 optimal weight: 0.0060 chunk 30 optimal weight: 1.9990 chunk 55 optimal weight: 0.7980 chunk 140 optimal weight: 1.9990 overall best weight: 0.3954 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 920 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 = 0.3773 r_free = 0.3773 target = 0.126547 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.082069 restraints weight = 21648.507| |-----------------------------------------------------------------------------| r_work (start): 0.3026 rms_B_bonded: 1.94 r_work: 0.2912 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.2806 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.2806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8779 moved from start: 0.2664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 13430 Z= 0.119 Angle : 0.475 7.843 18922 Z= 0.278 Chirality : 0.038 0.261 2262 Planarity : 0.003 0.053 1893 Dihedral : 21.012 176.356 3477 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 2.54 % Allowed : 18.40 % Favored : 79.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.95 (0.23), residues: 1350 helix: 1.78 (0.21), residues: 649 sheet: 0.12 (0.47), residues: 121 loop : -0.56 (0.26), residues: 580 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 557 TYR 0.011 0.001 TYR A 155 PHE 0.015 0.001 PHE A 897 TRP 0.007 0.001 TRP A 476 HIS 0.002 0.001 HIS A 160 Details of bonding type rmsd/Z covalent geometry : bond 0.00230 / 0.12 (13430) covalent geometry : angle 0.47459 / 0.28 (18922) hydrogen bonds : bond 0.03471 / 3.56 ( 620) hydrogen bonds : angle 4.02500 / 5.22 ( 1717) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4909.05 seconds wall clock time: 84 minutes 18.69 seconds (5058.69 seconds total)