Starting phenix.real_space_refine on Fri Jul 3 10:05:18 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.43 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191_neut.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ye9_39191/07_2026/8ye9_39191.map" } resolution = 3.43 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= 0.002 sd= 0.074 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: 5 Type Number sf(0) Gaussians P 90 5.49 5 S 26 5.16 5 C 8260 2.51 5 N 2372 2.21 5 O 2811 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 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: 13559 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 10896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1359, 10896 Classifications: {'peptide': 1359} Incomplete info: {'truncation_to_alanine': 56} Link IDs: {'PTRANS': 35, 'TRANS': 1323} Chain breaks: 3 Unresolved non-hydrogen bonds: 227 Unresolved non-hydrogen angles: 254 Unresolved non-hydrogen dihedrals: 202 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 3, 'ASP:plan': 4, 'GLN:plan1': 4, 'PHE:plan': 1} Unresolved non-hydrogen planarities: 101 Chain: "C" Number of atoms: 1928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 1928 Classifications: {'RNA': 90} Modifications used: {'rna2p_pur': 11, 'rna2p_pyr': 5, 'rna3p_pur': 42, 'rna3p_pyr': 32} Link IDs: {'rna2p': 16, 'rna3p': 73} Chain breaks: 1 Chain: "B" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 735 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'TRANS': 88} Time building chain proxies: 2.47, per 1000 atoms: 0.18 Number of scatterers: 13559 At special positions: 0 Unit cell: (93.5, 121, 129.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 26 16.00 P 90 15.00 O 2811 8.00 N 2372 7.00 C 8260 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: 0.80 Conformation dependent library (CDL) restraints added in 433.6 milliseconds 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2756 Finding SS restraints... Secondary structure from input PDB file: 64 helices and 7 sheets defined 49.0% alpha, 5.1% beta 13 base pairs and 39 stacking pairs defined. Time for finding SS restraints: 1.44 Creating SS restraints... Processing helix chain 'A' and resid 60 through 94 removed outlier: 5.388A pdb=" N ASN A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU A 89 " --> pdb=" O ILE A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 111 Processing helix chain 'A' and resid 121 through 132 removed outlier: 3.578A pdb=" N GLU A 125 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 145 removed outlier: 4.297A pdb=" N LEU A 138 " --> pdb=" O THR A 134 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER A 145 " --> pdb=" O LYS A 141 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 164 removed outlier: 3.556A pdb=" N ILE A 154 " --> pdb=" O ASP A 150 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N PHE A 164 " --> pdb=" O HIS A 160 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 196 removed outlier: 3.801A pdb=" N LEU A 184 " --> pdb=" O ASP A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 213 removed outlier: 3.613A pdb=" N ILE A 211 " --> pdb=" O ASP A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 218 through 227 Processing helix chain 'A' and resid 237 through 247 removed outlier: 3.620A pdb=" N GLY A 247 " --> pdb=" O ALA A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 252 through 257 removed outlier: 3.759A pdb=" N PHE A 256 " --> pdb=" O PHE A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 279 removed outlier: 3.811A pdb=" N ASP A 274 " --> pdb=" O THR A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 306 removed outlier: 4.130A pdb=" N PHE A 290 " --> pdb=" O TYR A 286 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS A 294 " --> pdb=" O PHE A 290 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU A 296 " --> pdb=" O ALA A 292 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 315 through 343 removed outlier: 3.822A pdb=" N ALA A 319 " --> pdb=" O ALA A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 346 through 352 removed outlier: 3.510A pdb=" N ILE A 350 " --> pdb=" O LYS A 346 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N PHE A 351 " --> pdb=" O TYR A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 359 through 364 Processing helix chain 'A' and resid 368 through 382 removed outlier: 3.611A pdb=" N PHE A 372 " --> pdb=" O SER A 368 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 386 through 395 Processing helix chain 'A' and resid 411 through 427 removed outlier: 4.346A pdb=" N HIS A 415 " --> pdb=" O PRO A 411 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLU A 427 " --> pdb=" O LEU A 423 " (cutoff:3.500A) Processing helix chain 'A' and resid 431 through 436 Processing helix chain 'A' and resid 437 through 445 Processing helix chain 'A' and resid 477 through 482 Processing helix chain 'A' and resid 484 through 493 Processing helix chain 'A' and resid 512 through 525 removed outlier: 3.745A pdb=" N GLU A 516 " --> pdb=" O SER A 512 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N THR A 525 " --> pdb=" O TYR A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 541 through 552 Processing helix chain 'A' and resid 560 through 566 Processing helix chain 'A' and resid 592 through 602 removed outlier: 3.582A pdb=" N LYS A 602 " --> pdb=" O LEU A 598 " (cutoff:3.500A) Processing helix chain 'A' and resid 612 through 626 removed outlier: 3.543A pdb=" N LEU A 616 " --> pdb=" O ASN A 612 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N PHE A 626 " --> pdb=" O THR A 622 " (cutoff:3.500A) Processing helix chain 'A' and resid 628 through 636 removed outlier: 3.855A pdb=" N ILE A 632 " --> pdb=" O ASP A 628 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 640 Processing helix chain 'A' and resid 644 through 652 removed outlier: 4.340A pdb=" N LYS A 652 " --> pdb=" O MET A 648 " (cutoff:3.500A) Processing helix chain 'A' and resid 663 through 669 removed outlier: 3.632A pdb=" N ILE A 667 " --> pdb=" O SER A 663 " (cutoff:3.500A) Processing helix chain 'A' and resid 678 through 685 Processing helix chain 'A' and resid 692 through 698 removed outlier: 4.131A pdb=" N HIS A 698 " --> pdb=" O MET A 694 " (cutoff:3.500A) Processing helix chain 'A' and resid 703 through 711 Processing helix chain 'A' and resid 719 through 726 removed outlier: 3.774A pdb=" N HIS A 723 " --> pdb=" O SER A 719 " (cutoff:3.500A) Processing helix chain 'A' and resid 730 through 751 removed outlier: 4.025A pdb=" N LYS A 734 " --> pdb=" O SER A 730 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N MET A 751 " --> pdb=" O LEU A 747 " (cutoff:3.500A) Processing helix chain 'A' and resid 775 through 792 removed outlier: 3.514A pdb=" N GLU A 779 " --> pdb=" O LYS A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 804 through 807 removed outlier: 4.111A pdb=" N GLN A 807 " --> pdb=" O THR A 804 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 804 through 807' Processing helix chain 'A' and resid 808 through 816 Processing helix chain 'A' and resid 874 through 879 Processing helix chain 'A' and resid 879 through 889 removed outlier: 3.533A pdb=" N ALA A 889 " --> pdb=" O GLN A 885 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 901 Processing helix chain 'A' and resid 909 through 920 removed outlier: 3.689A pdb=" N LYS A 913 " --> pdb=" O SER A 909 " (cutoff:3.500A) Processing helix chain 'A' and resid 927 through 940 removed outlier: 3.606A pdb=" N ASN A 940 " --> pdb=" O ASP A 936 " (cutoff:3.500A) Processing helix chain 'A' and resid 961 through 971 Processing helix chain 'A' and resid 981 through 1001 removed outlier: 3.595A pdb=" N ALA A 987 " --> pdb=" O HIS A 983 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N THR A 995 " --> pdb=" O ALA A 991 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR A1001 " --> pdb=" O LEU A 997 " (cutoff:3.500A) Processing helix chain 'A' and resid 1004 through 1009 removed outlier: 4.245A pdb=" N PHE A1008 " --> pdb=" O LEU A1004 " (cutoff:3.500A) Processing helix chain 'A' and resid 1043 through 1047 removed outlier: 3.822A pdb=" N PHE A1046 " --> pdb=" O MET A1043 " (cutoff:3.500A) Processing helix chain 'A' and resid 1078 through 1087 Processing helix chain 'A' and resid 1171 through 1177 removed outlier: 3.741A pdb=" N ASN A1177 " --> pdb=" O SER A1173 " (cutoff:3.500A) Processing helix chain 'A' and resid 1177 through 1185 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 removed outlier: 3.646A pdb=" N VAL A1233 " --> pdb=" O PRO A1229 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N HIS A1241 " --> pdb=" O TYR A1237 " (cutoff:3.500A) Processing helix chain 'A' and resid 1248 through 1262 removed outlier: 3.669A pdb=" N ASN A1252 " --> pdb=" O SER A1248 " (cutoff:3.500A) Processing helix chain 'A' and resid 1264 through 1280 Processing helix chain 'A' and resid 1284 through 1296 Processing helix chain 'A' and resid 1301 through 1311 removed outlier: 3.519A pdb=" N GLN A1305 " --> pdb=" O PRO A1301 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N GLU A1307 " --> pdb=" O ARG A1303 " (cutoff:3.500A) Processing helix chain 'A' and resid 1312 through 1315 Processing helix chain 'A' and resid 1340 through 1344 removed outlier: 3.594A pdb=" N LEU A1343 " --> pdb=" O LYS A1340 " (cutoff:3.500A) Processing helix chain 'B' and resid 20 through 33 removed outlier: 3.617A pdb=" N ARG B 32 " --> pdb=" O ASN B 28 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU B 33 " --> pdb=" O LEU B 29 " (cutoff:3.500A) Processing helix chain 'B' and resid 41 through 54 removed outlier: 3.824A pdb=" N HIS B 45 " --> pdb=" O LEU B 41 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU B 52 " --> pdb=" O LEU B 48 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA B 54 " --> pdb=" O GLY B 50 " (cutoff:3.500A) Processing helix chain 'B' and resid 63 through 77 removed outlier: 3.639A pdb=" N LEU B 67 " --> pdb=" O ASP B 63 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N HIS B 77 " --> pdb=" O VAL B 73 " (cutoff:3.500A) Processing helix chain 'B' and resid 84 through 92 removed outlier: 4.025A pdb=" N ILE B 88 " --> pdb=" O THR B 84 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU B 90 " --> pdb=" O ASP B 86 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 98 removed outlier: 3.699A pdb=" N ARG B 98 " --> pdb=" O LEU B 94 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 48 through 49 Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 46 removed outlier: 10.065A pdb=" N GLU A1357 " --> pdb=" O LYS A 31 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N LYS A 33 " --> pdb=" O GLU A1357 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N ARG A1359 " --> pdb=" O LYS A 33 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N LEU A 35 " --> pdb=" O ARG A1359 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N ASP A1361 " --> pdb=" O LEU A 35 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N LEU A1203 " --> pdb=" O ILE A1348 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER A1202 " --> pdb=" O LEU A1214 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 528 through 530 Processing sheet with id=AA4, first strand: chain 'A' and resid 837 through 840 Processing sheet with id=AA5, first strand: chain 'A' and resid 1064 through 1065 Processing sheet with id=AA6, first strand: chain 'A' and resid 1162 through 1167 removed outlier: 7.039A pdb=" N GLU A1162 " --> pdb=" O LEU A1144 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU A1144 " --> pdb=" O GLU A1162 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LEU A1164 " --> pdb=" O SER A1142 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER A1142 " --> pdb=" O LEU A1164 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ILE A1166 " --> pdb=" O ALA A1140 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE A1196 " --> pdb=" O LEU A1144 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1324 through 1325 444 hydrogen bonds defined for protein. 1293 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 32 hydrogen bonds 60 hydrogen bond angles 0 basepair planarities 13 basepair parallelities 39 stacking parallelities Total time for adding SS restraints: 2.47 Time building geometry restraints manager: 1.12 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: 3428 1.33 - 1.45: 3305 1.45 - 1.58: 7037 1.58 - 1.70: 175 1.70 - 1.82: 50 Bond restraints: 13995 Sorted by residual: bond pdb=" N9 A C 76 " pdb=" C4 A C 76 " ideal model delta sigma weight residual 1.374 1.396 -0.022 6.00e-03 2.78e+04 1.39e+01 bond pdb=" N1 C C 91 " pdb=" C6 C C 91 " ideal model delta sigma weight residual 1.367 1.345 0.022 6.00e-03 2.78e+04 1.38e+01 bond pdb=" N7 G C 62 " pdb=" C5 G C 62 " ideal model delta sigma weight residual 1.388 1.366 0.022 6.00e-03 2.78e+04 1.32e+01 bond pdb=" P A C 52 " pdb=" OP1 A C 52 " ideal model delta sigma weight residual 1.485 1.415 0.070 2.00e-02 2.50e+03 1.22e+01 bond pdb=" N7 A C 48 " pdb=" C5 A C 48 " ideal model delta sigma weight residual 1.388 1.368 0.020 6.00e-03 2.78e+04 1.06e+01 ... (remaining 13990 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.61: 19114 3.61 - 7.22: 184 7.22 - 10.83: 10 10.83 - 14.44: 2 14.44 - 18.05: 1 Bond angle restraints: 19311 Sorted by residual: angle pdb=" O2 U C 24 " pdb=" C2 U C 24 " pdb=" N3 U C 24 " ideal model delta sigma weight residual 122.20 116.25 5.95 7.00e-01 2.04e+00 7.22e+01 angle pdb=" C1' U C 24 " pdb=" N1 U C 24 " pdb=" C2 U C 24 " ideal model delta sigma weight residual 117.70 127.65 -9.95 1.20e+00 6.94e-01 6.88e+01 angle pdb=" N VAL B 96 " pdb=" CA VAL B 96 " pdb=" C VAL B 96 " ideal model delta sigma weight residual 113.71 106.64 7.07 9.50e-01 1.11e+00 5.54e+01 angle pdb=" N1 C C 96 " pdb=" C2 C C 96 " pdb=" O2 C C 96 " ideal model delta sigma weight residual 118.90 123.04 -4.14 6.00e-01 2.78e+00 4.75e+01 angle pdb=" N1 U C 24 " pdb=" C2 U C 24 " pdb=" O2 U C 24 " ideal model delta sigma weight residual 122.80 127.53 -4.73 7.00e-01 2.04e+00 4.57e+01 ... (remaining 19306 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.35: 8321 35.35 - 70.70: 231 70.70 - 106.05: 23 106.05 - 141.39: 3 141.39 - 176.74: 3 Dihedral angle restraints: 8581 sinusoidal: 4322 harmonic: 4259 Sorted by residual: dihedral pdb=" O4' U C 24 " pdb=" C1' U C 24 " pdb=" N1 U C 24 " pdb=" C2 U C 24 " ideal model delta sinusoidal sigma weight residual -160.00 11.12 -171.12 1 1.50e+01 4.44e-03 8.48e+01 dihedral pdb=" O4' U C 90 " pdb=" C1' U C 90 " pdb=" N1 U C 90 " pdb=" C2 U C 90 " ideal model delta sinusoidal sigma weight residual -128.00 48.74 -176.74 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CA LYS B 37 " pdb=" C LYS B 37 " pdb=" N ASP B 38 " pdb=" CA ASP B 38 " ideal model delta harmonic sigma weight residual 180.00 144.51 35.49 0 5.00e+00 4.00e-02 5.04e+01 ... (remaining 8578 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.065: 1748 0.065 - 0.129: 422 0.129 - 0.194: 51 0.194 - 0.258: 5 0.258 - 0.323: 4 Chirality restraints: 2230 Sorted by residual: chirality pdb=" C3' A C 42 " pdb=" C4' A C 42 " pdb=" O3' A C 42 " pdb=" C2' A C 42 " both_signs ideal model delta sigma weight residual False -2.48 -2.15 -0.32 2.00e-01 2.50e+01 2.61e+00 chirality pdb=" C1' A C 12 " pdb=" O4' A C 12 " pdb=" C2' A C 12 " pdb=" N9 A C 12 " both_signs ideal model delta sigma weight residual False 2.46 2.14 0.32 2.00e-01 2.50e+01 2.60e+00 chirality pdb=" C3' G C 92 " pdb=" C4' G C 92 " pdb=" O3' G C 92 " pdb=" C2' G C 92 " both_signs ideal model delta sigma weight residual False -2.48 -2.16 -0.32 2.00e-01 2.50e+01 2.54e+00 ... (remaining 2227 not shown) Planarity restraints: 2145 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A C 12 " 0.056 2.00e-02 2.50e+03 2.48e-02 1.70e+01 pdb=" N9 A C 12 " -0.056 2.00e-02 2.50e+03 pdb=" C8 A C 12 " -0.006 2.00e-02 2.50e+03 pdb=" N7 A C 12 " 0.003 2.00e-02 2.50e+03 pdb=" C5 A C 12 " 0.004 2.00e-02 2.50e+03 pdb=" C6 A C 12 " 0.009 2.00e-02 2.50e+03 pdb=" N6 A C 12 " 0.011 2.00e-02 2.50e+03 pdb=" N1 A C 12 " 0.006 2.00e-02 2.50e+03 pdb=" C2 A C 12 " -0.006 2.00e-02 2.50e+03 pdb=" N3 A C 12 " -0.012 2.00e-02 2.50e+03 pdb=" C4 A C 12 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C C 18 " 0.043 2.00e-02 2.50e+03 2.20e-02 1.09e+01 pdb=" N1 C C 18 " -0.047 2.00e-02 2.50e+03 pdb=" C2 C C 18 " -0.004 2.00e-02 2.50e+03 pdb=" O2 C C 18 " -0.005 2.00e-02 2.50e+03 pdb=" N3 C C 18 " 0.004 2.00e-02 2.50e+03 pdb=" C4 C C 18 " 0.005 2.00e-02 2.50e+03 pdb=" N4 C C 18 " 0.012 2.00e-02 2.50e+03 pdb=" C5 C C 18 " -0.000 2.00e-02 2.50e+03 pdb=" C6 C C 18 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS A1300 " 0.039 5.00e-02 4.00e+02 5.95e-02 5.67e+00 pdb=" N PRO A1301 " -0.103 5.00e-02 4.00e+02 pdb=" CA PRO A1301 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO A1301 " 0.033 5.00e-02 4.00e+02 ... (remaining 2142 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1281 2.74 - 3.28: 11869 3.28 - 3.82: 20450 3.82 - 4.36: 24292 4.36 - 4.90: 40386 Nonbonded interactions: 98278 Sorted by model distance: nonbonded pdb=" OH TYR B 70 " pdb=" NZ LYS B 74 " model vdw 2.195 3.120 nonbonded pdb=" NZ LYS A1300 " pdb=" OE1 GLU A1304 " model vdw 2.202 3.120 nonbonded pdb=" NH2 ARG A 864 " pdb=" O ASN A 869 " model vdw 2.216 3.120 nonbonded pdb=" OH TYR A 373 " pdb=" O LEU A 398 " model vdw 2.268 3.040 nonbonded pdb=" OE2 GLU A 103 " pdb=" ND1 HIS A 113 " model vdw 2.305 3.120 ... (remaining 98273 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: 1.250 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: 0.160 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 12.550 Find NCS groups from input model: 0.050 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 15.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 13995 Z= 0.417 Angle : 1.014 18.046 19311 Z= 0.687 Chirality : 0.056 0.323 2230 Planarity : 0.006 0.060 2145 Dihedral : 15.495 176.743 5825 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 3.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 0.24 % Allowed : 2.97 % Favored : 96.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -4.35 (0.17), residues: 1438 helix: -2.93 (0.14), residues: 640 sheet: -0.86 (0.61), residues: 79 loop : -3.10 (0.19), residues: 719 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 69 TYR 0.028 0.003 TYR B 49 PHE 0.030 0.003 PHE A 462 TRP 0.013 0.003 TRP A1074 HIS 0.013 0.003 HIS A 137 Details of bonding type rmsd/Z covalent geometry : bond 0.00724 / 0.42 (13995) covalent geometry : angle 1.01369 / 0.69 (19311) hydrogen bonds : bond 0.14118 / 8.99 ( 476) hydrogen bonds : angle 8.57757 / 6.04 ( 1353) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 220 time to evaluate : 0.383 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 284 ASP cc_start: 0.7486 (t0) cc_final: 0.6968 (t0) REVERT: A 695 GLN cc_start: 0.7703 (mt0) cc_final: 0.6872 (tm-30) REVERT: A 781 MET cc_start: 0.7747 (ttt) cc_final: 0.7326 (mpp) REVERT: A 1258 PHE cc_start: 0.7654 (t80) cc_final: 0.7450 (t80) REVERT: A 1297 HIS cc_start: 0.6618 (m-70) cc_final: 0.6157 (m170) REVERT: B 37 LYS cc_start: 0.7627 (mmmt) cc_final: 0.6634 (mttt) REVERT: B 66 GLU cc_start: 0.7871 (tp30) cc_final: 0.7619 (tp30) outliers start: 3 outliers final: 0 residues processed: 223 average time/residue: 0.1125 time to fit residues: 35.0878 Evaluate side-chains 110 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 110 time to evaluate : 0.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 98 optimal weight: 4.9990 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 0.5980 chunk 66 optimal weight: 5.9990 chunk 130 optimal weight: 0.6980 chunk 124 optimal weight: 8.9990 chunk 103 optimal weight: 9.9990 chunk 77 optimal weight: 8.9990 chunk 122 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 149 optimal weight: 0.5980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 88 ASN A 511 HIS A 522 ASN A 595 HIS A 609 ASN A 709 GLN A 840 HIS A 854 ASN A 899 ASN A 920 GLN A1261 GLN A1308 ASN B 40 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4289 r_free = 0.4289 target = 0.174162 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3905 r_free = 0.3905 target = 0.138964 restraints weight = 22970.170| |-----------------------------------------------------------------------------| r_work (start): 0.3864 rms_B_bonded: 4.46 r_work (final): 0.3864 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7319 moved from start: 0.1764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 13995 Z= 0.147 Angle : 0.628 10.418 19311 Z= 0.345 Chirality : 0.043 0.232 2230 Planarity : 0.005 0.047 2145 Dihedral : 18.502 177.663 2940 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.49 % Favored : 94.51 % Rotamer: Outliers : 1.28 % Allowed : 7.22 % Favored : 91.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -2.89 (0.20), residues: 1438 helix: -1.34 (0.18), residues: 662 sheet: -0.37 (0.58), residues: 88 loop : -2.75 (0.20), residues: 688 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 629 TYR 0.011 0.001 TYR B 49 PHE 0.013 0.002 PHE A 462 TRP 0.008 0.001 TRP A1074 HIS 0.005 0.001 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00301 / 0.15 (13995) covalent geometry : angle 0.62794 / 0.35 (19311) hydrogen bonds : bond 0.07288 / 4.73 ( 476) hydrogen bonds : angle 5.48395 / 3.85 ( 1353) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 124 time to evaluate : 0.317 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 284 ASP cc_start: 0.7018 (t0) cc_final: 0.6594 (t0) REVERT: A 383 MET cc_start: 0.6395 (OUTLIER) cc_final: 0.6068 (mtm) REVERT: A 599 LYS cc_start: 0.8889 (tppt) cc_final: 0.8087 (pttm) REVERT: A 695 GLN cc_start: 0.7739 (mt0) cc_final: 0.6908 (tm-30) REVERT: A 781 MET cc_start: 0.6648 (ttt) cc_final: 0.6402 (mpp) REVERT: A 822 MET cc_start: -0.0358 (ptt) cc_final: -0.1053 (mmt) REVERT: A 1189 GLU cc_start: 0.7848 (tt0) cc_final: 0.7561 (tm-30) REVERT: A 1297 HIS cc_start: 0.6991 (m-70) cc_final: 0.6595 (m170) REVERT: B 37 LYS cc_start: 0.7869 (mmmt) cc_final: 0.6906 (mtmm) REVERT: B 89 GLU cc_start: 0.7414 (pt0) cc_final: 0.7111 (tt0) outliers start: 16 outliers final: 9 residues processed: 134 average time/residue: 0.0945 time to fit residues: 18.7323 Evaluate side-chains 110 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 100 time to evaluate : 0.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 383 MET Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1043 MET Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 49 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 143 optimal weight: 20.0000 chunk 17 optimal weight: 0.9990 chunk 147 optimal weight: 2.9990 chunk 55 optimal weight: 8.9990 chunk 102 optimal weight: 20.0000 chunk 63 optimal weight: 2.9990 chunk 140 optimal weight: 9.9990 chunk 92 optimal weight: 2.9990 chunk 27 optimal weight: 7.9990 chunk 20 optimal weight: 3.9990 chunk 131 optimal weight: 7.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 807 GLN A 844 GLN A 920 GLN A 930 HIS A1311 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4247 r_free = 0.4247 target = 0.170324 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.132347 restraints weight = 23412.132| |-----------------------------------------------------------------------------| r_work (start): 0.3775 rms_B_bonded: 4.35 r_work: 0.3382 rms_B_bonded: 4.87 restraints_weight: 0.5000 r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7911 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 13995 Z= 0.220 Angle : 0.669 9.879 19311 Z= 0.363 Chirality : 0.045 0.249 2230 Planarity : 0.005 0.046 2145 Dihedral : 18.431 175.832 2940 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 5.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.02 % Favored : 92.98 % Rotamer: Outliers : 1.77 % Allowed : 8.67 % Favored : 89.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -2.25 (0.21), residues: 1438 helix: -0.63 (0.19), residues: 672 sheet: -0.45 (0.57), residues: 88 loop : -2.59 (0.21), residues: 678 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG A1335 TYR 0.020 0.002 TYR A 529 PHE 0.026 0.002 PHE A 462 TRP 0.008 0.001 TRP A1074 HIS 0.008 0.002 HIS A 137 Details of bonding type rmsd/Z covalent geometry : bond 0.00492 / 0.22 (13995) covalent geometry : angle 0.66942 / 0.36 (19311) hydrogen bonds : bond 0.07867 / 5.20 ( 476) hydrogen bonds : angle 5.14716 / 3.59 ( 1353) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 98 time to evaluate : 0.346 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 220 ARG cc_start: 0.7998 (tpp-160) cc_final: 0.7793 (tpm170) REVERT: A 284 ASP cc_start: 0.7784 (t0) cc_final: 0.7232 (t0) REVERT: A 383 MET cc_start: 0.7217 (mtm) cc_final: 0.6736 (mtm) REVERT: A 599 LYS cc_start: 0.8923 (tppt) cc_final: 0.8042 (pttm) REVERT: A 695 GLN cc_start: 0.8135 (mt0) cc_final: 0.7183 (tm-30) REVERT: A 698 HIS cc_start: 0.7944 (m-70) cc_final: 0.7650 (m-70) REVERT: A 781 MET cc_start: 0.7461 (ttt) cc_final: 0.7009 (mpp) REVERT: A 822 MET cc_start: -0.0365 (ptt) cc_final: -0.0996 (mmt) REVERT: A 856 VAL cc_start: -0.0954 (OUTLIER) cc_final: -0.1248 (t) REVERT: A 1297 HIS cc_start: 0.7046 (m-70) cc_final: 0.6579 (m170) REVERT: B 37 LYS cc_start: 0.7750 (mmmt) cc_final: 0.6706 (mttt) outliers start: 22 outliers final: 16 residues processed: 115 average time/residue: 0.0842 time to fit residues: 15.5260 Evaluate side-chains 105 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 88 time to evaluate : 0.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 856 VAL Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1280 VAL Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 49 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 55 optimal weight: 9.9990 chunk 87 optimal weight: 1.9990 chunk 22 optimal weight: 8.9990 chunk 6 optimal weight: 1.9990 chunk 124 optimal weight: 9.9990 chunk 30 optimal weight: 0.8980 chunk 38 optimal weight: 6.9990 chunk 13 optimal weight: 0.7980 chunk 133 optimal weight: 2.9990 chunk 125 optimal weight: 9.9990 chunk 76 optimal weight: 5.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 920 GLN ** A1224 ASN ** 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 = 0.4268 r_free = 0.4268 target = 0.172319 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.135665 restraints weight = 23415.140| |-----------------------------------------------------------------------------| r_work (start): 0.3811 rms_B_bonded: 5.06 r_work (final): 0.3811 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7435 moved from start: 0.2722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 13995 Z= 0.148 Angle : 0.565 11.506 19311 Z= 0.309 Chirality : 0.042 0.243 2230 Planarity : 0.004 0.044 2145 Dihedral : 18.298 177.829 2940 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 2.17 % Allowed : 9.23 % Favored : 88.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -1.61 (0.22), residues: 1438 helix: 0.05 (0.20), residues: 660 sheet: -0.18 (0.59), residues: 88 loop : -2.38 (0.22), residues: 690 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 63 TYR 0.012 0.001 TYR A1141 PHE 0.014 0.002 PHE B 95 TRP 0.004 0.001 TRP A1074 HIS 0.004 0.001 HIS A 137 Details of bonding type rmsd/Z covalent geometry : bond 0.00320 / 0.15 (13995) covalent geometry : angle 0.56503 / 0.31 (19311) hydrogen bonds : bond 0.06386 / 4.15 ( 476) hydrogen bonds : angle 4.61293 / 3.20 ( 1353) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 95 time to evaluate : 0.335 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 284 ASP cc_start: 0.7140 (t0) cc_final: 0.6819 (t0) REVERT: A 599 LYS cc_start: 0.8912 (tppt) cc_final: 0.8253 (pttp) REVERT: A 648 MET cc_start: 0.8896 (tpp) cc_final: 0.8520 (tpp) REVERT: A 698 HIS cc_start: 0.7557 (m-70) cc_final: 0.7215 (m-70) REVERT: A 1279 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7666 (ttt180) REVERT: A 1297 HIS cc_start: 0.6837 (m-70) cc_final: 0.6399 (m170) REVERT: B 26 MET cc_start: 0.7502 (mmm) cc_final: 0.7069 (mtp) REVERT: B 37 LYS cc_start: 0.7930 (mmmt) cc_final: 0.6943 (mttt) REVERT: B 89 GLU cc_start: 0.7642 (pt0) cc_final: 0.7298 (tt0) outliers start: 27 outliers final: 19 residues processed: 116 average time/residue: 0.0945 time to fit residues: 16.4252 Evaluate side-chains 104 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 84 time to evaluate : 0.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 625 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain A residue 1352 ILE Chi-restraints excluded: chain B residue 49 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 123 optimal weight: 0.4980 chunk 135 optimal weight: 9.9990 chunk 74 optimal weight: 0.8980 chunk 21 optimal weight: 0.9980 chunk 99 optimal weight: 8.9990 chunk 57 optimal weight: 8.9990 chunk 83 optimal weight: 20.0000 chunk 76 optimal weight: 0.5980 chunk 110 optimal weight: 2.9990 chunk 75 optimal weight: 0.9990 chunk 107 optimal weight: 5.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 920 GLN ** A1224 ASN ** 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 = 0.4287 r_free = 0.4287 target = 0.174053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.136849 restraints weight = 23367.294| |-----------------------------------------------------------------------------| r_work (start): 0.3835 rms_B_bonded: 4.02 r_work: 0.3466 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.3466 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.3030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 13995 Z= 0.112 Angle : 0.516 10.667 19311 Z= 0.283 Chirality : 0.040 0.236 2230 Planarity : 0.004 0.041 2145 Dihedral : 18.130 179.141 2940 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.01 % Favored : 94.99 % Rotamer: Outliers : 2.09 % Allowed : 9.87 % Favored : 88.04 % 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: -1.13 (0.22), residues: 1438 helix: 0.49 (0.21), residues: 663 sheet: -0.03 (0.59), residues: 88 loop : -2.18 (0.22), residues: 687 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 307 TYR 0.009 0.001 TYR A 882 PHE 0.012 0.001 PHE A1276 TRP 0.004 0.001 TRP A 476 HIS 0.003 0.001 HIS A 137 Details of bonding type rmsd/Z covalent geometry : bond 0.00232 / 0.11 (13995) covalent geometry : angle 0.51625 / 0.28 (19311) hydrogen bonds : bond 0.05317 / 3.48 ( 476) hydrogen bonds : angle 4.25116 / 2.95 ( 1353) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 92 time to evaluate : 0.274 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 284 ASP cc_start: 0.7462 (t0) cc_final: 0.7001 (t0) REVERT: A 599 LYS cc_start: 0.8941 (tppt) cc_final: 0.8244 (pttp) REVERT: A 648 MET cc_start: 0.9002 (tpp) cc_final: 0.8560 (tpp) REVERT: A 698 HIS cc_start: 0.7943 (m-70) cc_final: 0.7555 (m-70) REVERT: A 926 GLN cc_start: 0.5882 (OUTLIER) cc_final: 0.5446 (tp-100) REVERT: A 1279 ARG cc_start: 0.8098 (OUTLIER) cc_final: 0.7862 (ttt180) REVERT: A 1297 HIS cc_start: 0.6866 (m-70) cc_final: 0.6423 (m170) REVERT: B 19 GLU cc_start: 0.7526 (mm-30) cc_final: 0.7143 (mp0) REVERT: B 37 LYS cc_start: 0.7631 (mmmt) cc_final: 0.6652 (mttt) outliers start: 26 outliers final: 18 residues processed: 112 average time/residue: 0.0886 time to fit residues: 15.0604 Evaluate side-chains 104 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 84 time to evaluate : 0.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 926 GLN Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 64 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 76 optimal weight: 4.9990 chunk 127 optimal weight: 3.9990 chunk 89 optimal weight: 8.9990 chunk 144 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 87 optimal weight: 20.0000 chunk 106 optimal weight: 8.9990 chunk 37 optimal weight: 5.9990 chunk 118 optimal weight: 1.9990 chunk 6 optimal weight: 2.9990 chunk 93 optimal weight: 7.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN A 930 HIS ** A1224 ASN ** 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 = 0.4224 r_free = 0.4224 target = 0.168351 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.131827 restraints weight = 23431.242| |-----------------------------------------------------------------------------| r_work (start): 0.3774 rms_B_bonded: 4.48 r_work (final): 0.3774 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.3172 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 13995 Z= 0.275 Angle : 0.694 10.917 19311 Z= 0.372 Chirality : 0.046 0.257 2230 Planarity : 0.005 0.087 2145 Dihedral : 18.183 172.332 2940 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.02 % Favored : 92.98 % Rotamer: Outliers : 2.33 % Allowed : 10.19 % Favored : 87.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -1.36 (0.22), residues: 1438 helix: 0.29 (0.20), residues: 665 sheet: -0.40 (0.62), residues: 78 loop : -2.23 (0.22), residues: 695 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG B 93 TYR 0.030 0.002 TYR A 5 PHE 0.027 0.003 PHE A 462 TRP 0.006 0.001 TRP A 464 HIS 0.011 0.002 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00629 / 0.27 (13995) covalent geometry : angle 0.69396 / 0.37 (19311) hydrogen bonds : bond 0.07970 / 5.28 ( 476) hydrogen bonds : angle 4.79239 / 3.32 ( 1353) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 89 time to evaluate : 0.500 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 599 LYS cc_start: 0.8911 (tppt) cc_final: 0.8275 (pttp) REVERT: A 698 HIS cc_start: 0.7682 (m-70) cc_final: 0.7347 (m-70) REVERT: A 1279 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7726 (ttt180) REVERT: A 1297 HIS cc_start: 0.6989 (m-70) cc_final: 0.6561 (m170) REVERT: B 26 MET cc_start: 0.7514 (mmm) cc_final: 0.7177 (mtp) REVERT: B 37 LYS cc_start: 0.8045 (mmmt) cc_final: 0.6970 (mttt) REVERT: B 43 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7775 (mm-30) outliers start: 29 outliers final: 23 residues processed: 113 average time/residue: 0.0934 time to fit residues: 16.1191 Evaluate side-chains 105 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 81 time to evaluate : 0.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 376 ILE Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 625 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 856 VAL Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1299 ASP Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain A residue 1352 ILE Chi-restraints excluded: chain B residue 49 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 19 optimal weight: 0.6980 chunk 95 optimal weight: 6.9990 chunk 77 optimal weight: 7.9990 chunk 51 optimal weight: 0.9990 chunk 31 optimal weight: 2.9990 chunk 150 optimal weight: 4.9990 chunk 123 optimal weight: 6.9990 chunk 90 optimal weight: 1.9990 chunk 15 optimal weight: 0.6980 chunk 146 optimal weight: 1.9990 chunk 81 optimal weight: 4.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A1224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4262 r_free = 0.4262 target = 0.171731 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.134039 restraints weight = 23309.981| |-----------------------------------------------------------------------------| r_work (start): 0.3789 rms_B_bonded: 4.83 r_work (final): 0.3789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.3311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 13995 Z= 0.129 Angle : 0.549 10.965 19311 Z= 0.298 Chirality : 0.040 0.244 2230 Planarity : 0.004 0.047 2145 Dihedral : 18.133 176.961 2940 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 2.41 % Allowed : 10.03 % Favored : 87.56 % 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: -0.93 (0.22), residues: 1438 helix: 0.67 (0.21), residues: 662 sheet: -0.30 (0.58), residues: 88 loop : -2.04 (0.23), residues: 688 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 629 TYR 0.011 0.001 TYR A 594 PHE 0.020 0.001 PHE A1276 TRP 0.005 0.001 TRP A 476 HIS 0.004 0.001 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00277 / 0.13 (13995) covalent geometry : angle 0.54941 / 0.30 (19311) hydrogen bonds : bond 0.05994 / 3.92 ( 476) hydrogen bonds : angle 4.32490 / 2.98 ( 1353) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 88 time to evaluate : 0.499 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 599 LYS cc_start: 0.8880 (tppt) cc_final: 0.8279 (pttp) REVERT: A 698 HIS cc_start: 0.7731 (m-70) cc_final: 0.7338 (m-70) REVERT: A 1122 ARG cc_start: 0.8060 (OUTLIER) cc_final: 0.7506 (ttt-90) REVERT: A 1279 ARG cc_start: 0.7948 (OUTLIER) cc_final: 0.7734 (ttt180) REVERT: A 1297 HIS cc_start: 0.6890 (m-70) cc_final: 0.6507 (m170) REVERT: B 19 GLU cc_start: 0.7365 (mm-30) cc_final: 0.7051 (mt-10) REVERT: B 26 MET cc_start: 0.7621 (mmm) cc_final: 0.7208 (mtp) REVERT: B 37 LYS cc_start: 0.8045 (mmmt) cc_final: 0.7000 (mttt) outliers start: 30 outliers final: 25 residues processed: 112 average time/residue: 0.0944 time to fit residues: 16.1887 Evaluate side-chains 112 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 85 time to evaluate : 0.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 376 ILE Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 759 ILE Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1043 MET Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1122 ARG Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1269 ILE Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1299 ASP Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 49 TYR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 96 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 85 optimal weight: 30.0000 chunk 138 optimal weight: 10.0000 chunk 126 optimal weight: 5.9990 chunk 149 optimal weight: 5.9990 chunk 89 optimal weight: 5.9990 chunk 117 optimal weight: 0.9990 chunk 70 optimal weight: 3.9990 chunk 51 optimal weight: 0.4980 chunk 91 optimal weight: 8.9990 chunk 39 optimal weight: 0.7980 chunk 53 optimal weight: 10.0000 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 920 GLN ** A1224 ASN ** 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 = 0.4242 r_free = 0.4242 target = 0.169940 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3836 r_free = 0.3836 target = 0.132166 restraints weight = 23224.403| |-----------------------------------------------------------------------------| r_work (start): 0.3765 rms_B_bonded: 4.63 r_work (final): 0.3765 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.3435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 13995 Z= 0.189 Angle : 0.594 11.042 19311 Z= 0.321 Chirality : 0.042 0.255 2230 Planarity : 0.004 0.047 2145 Dihedral : 18.120 173.093 2940 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.33 % Favored : 93.67 % Rotamer: Outliers : 2.49 % Allowed : 10.11 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.97 (0.22), residues: 1438 helix: 0.66 (0.21), residues: 669 sheet: -0.49 (0.57), residues: 88 loop : -2.08 (0.23), residues: 681 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 629 TYR 0.015 0.002 TYR A1141 PHE 0.022 0.002 PHE A1276 TRP 0.005 0.001 TRP A 883 HIS 0.007 0.001 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00427 / 0.19 (13995) covalent geometry : angle 0.59376 / 0.32 (19311) hydrogen bonds : bond 0.06764 / 4.44 ( 476) hydrogen bonds : angle 4.43367 / 3.06 ( 1353) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 89 time to evaluate : 0.442 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.2230 (mtt) cc_final: 0.1824 (mtt) REVERT: A 599 LYS cc_start: 0.8888 (tppt) cc_final: 0.8280 (pttp) REVERT: A 926 GLN cc_start: 0.6421 (OUTLIER) cc_final: 0.5878 (tp-100) REVERT: A 1122 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7395 (ttt-90) REVERT: A 1297 HIS cc_start: 0.6983 (m-70) cc_final: 0.6606 (m170) REVERT: B 26 MET cc_start: 0.7663 (mmm) cc_final: 0.7260 (mtp) REVERT: B 37 LYS cc_start: 0.8078 (mmmt) cc_final: 0.7141 (mttt) outliers start: 31 outliers final: 25 residues processed: 115 average time/residue: 0.0928 time to fit residues: 16.3723 Evaluate side-chains 113 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 86 time to evaluate : 0.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 376 ILE Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 625 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 856 VAL Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 926 GLN Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1122 ARG Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1299 ASP Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain A residue 1352 ILE Chi-restraints excluded: chain B residue 49 TYR Chi-restraints excluded: chain B residue 96 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 29 optimal weight: 3.9990 chunk 11 optimal weight: 2.9990 chunk 115 optimal weight: 2.9990 chunk 57 optimal weight: 6.9990 chunk 54 optimal weight: 4.9990 chunk 122 optimal weight: 0.9990 chunk 120 optimal weight: 1.9990 chunk 150 optimal weight: 3.9990 chunk 149 optimal weight: 2.9990 chunk 19 optimal weight: 0.8980 chunk 25 optimal weight: 3.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 612 ASN A 920 GLN ** A1224 ASN ** 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 = 0.4251 r_free = 0.4251 target = 0.170611 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.132909 restraints weight = 23495.375| |-----------------------------------------------------------------------------| r_work (start): 0.3775 rms_B_bonded: 4.84 r_work (final): 0.3775 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7497 moved from start: 0.3553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 13995 Z= 0.156 Angle : 0.562 10.893 19311 Z= 0.304 Chirality : 0.041 0.257 2230 Planarity : 0.004 0.044 2145 Dihedral : 18.110 174.608 2940 Min Nonbonded Distance : 2.396 Molprobity Statistics. All-atom Clashscore : 4.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.29 % Favored : 94.71 % Rotamer: Outliers : 2.41 % Allowed : 10.91 % Favored : 86.68 % 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: 1438 helix: 0.80 (0.21), residues: 662 sheet: -0.52 (0.57), residues: 88 loop : -1.98 (0.23), residues: 688 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 629 TYR 0.012 0.001 TYR A1141 PHE 0.021 0.002 PHE A1276 TRP 0.005 0.001 TRP A 883 HIS 0.005 0.001 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00347 / 0.16 (13995) covalent geometry : angle 0.56185 / 0.30 (19311) hydrogen bonds : bond 0.06313 / 4.12 ( 476) hydrogen bonds : angle 4.33103 / 2.99 ( 1353) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 93 time to evaluate : 0.294 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.2005 (mtt) cc_final: 0.1688 (mtt) REVERT: A 599 LYS cc_start: 0.8880 (tppt) cc_final: 0.8273 (pttp) REVERT: A 926 GLN cc_start: 0.6438 (OUTLIER) cc_final: 0.5797 (tp-100) REVERT: A 1122 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7496 (ttt-90) REVERT: A 1279 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7730 (ttt180) REVERT: A 1297 HIS cc_start: 0.6939 (m-70) cc_final: 0.6558 (m170) REVERT: B 26 MET cc_start: 0.7685 (mmm) cc_final: 0.7314 (mtp) REVERT: B 37 LYS cc_start: 0.8167 (mmmt) cc_final: 0.7119 (mttt) outliers start: 30 outliers final: 24 residues processed: 117 average time/residue: 0.0904 time to fit residues: 15.9919 Evaluate side-chains 117 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 90 time to evaluate : 0.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 376 ILE Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 625 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 856 VAL Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 926 GLN Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1122 ARG Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1299 ASP Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 49 TYR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 96 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 117 optimal weight: 1.9990 chunk 113 optimal weight: 3.9990 chunk 5 optimal weight: 0.9990 chunk 14 optimal weight: 3.9990 chunk 118 optimal weight: 3.9990 chunk 19 optimal weight: 1.9990 chunk 91 optimal weight: 5.9990 chunk 27 optimal weight: 8.9990 chunk 143 optimal weight: 20.0000 chunk 102 optimal weight: 20.0000 chunk 7 optimal weight: 0.9980 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 497 ASN A 920 GLN ** A1224 ASN ** 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 = 0.4248 r_free = 0.4248 target = 0.170525 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.132826 restraints weight = 23282.461| |-----------------------------------------------------------------------------| r_work (start): 0.3772 rms_B_bonded: 4.66 r_work (final): 0.3772 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.3684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 13995 Z= 0.160 Angle : 0.565 10.667 19311 Z= 0.306 Chirality : 0.041 0.262 2230 Planarity : 0.004 0.044 2145 Dihedral : 18.100 173.819 2940 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.40 % Favored : 93.60 % Rotamer: Outliers : 2.17 % Allowed : 10.91 % Favored : 86.92 % 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: -0.71 (0.23), residues: 1438 helix: 0.95 (0.21), residues: 654 sheet: -0.59 (0.56), residues: 88 loop : -1.93 (0.23), residues: 696 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 629 TYR 0.014 0.001 TYR A1001 PHE 0.021 0.002 PHE A1276 TRP 0.006 0.001 TRP A 883 HIS 0.005 0.001 HIS B 92 Details of bonding type rmsd/Z covalent geometry : bond 0.00360 / 0.16 (13995) covalent geometry : angle 0.56466 / 0.31 (19311) hydrogen bonds : bond 0.06289 / 4.11 ( 476) hydrogen bonds : angle 4.30395 / 2.97 ( 1353) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2876 Ramachandran restraints generated. 1438 Oldfield, 0 Emsley, 1438 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 89 time to evaluate : 0.282 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.2008 (mtt) cc_final: 0.1774 (mtt) REVERT: A 383 MET cc_start: 0.7665 (tpp) cc_final: 0.6855 (mtt) REVERT: A 599 LYS cc_start: 0.8909 (tppt) cc_final: 0.8311 (pttp) REVERT: A 1122 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7506 (ttt-90) REVERT: A 1279 ARG cc_start: 0.7969 (OUTLIER) cc_final: 0.7767 (ttt180) REVERT: A 1297 HIS cc_start: 0.6994 (m-70) cc_final: 0.6621 (m170) REVERT: B 26 MET cc_start: 0.7663 (mmm) cc_final: 0.7296 (mtp) REVERT: B 37 LYS cc_start: 0.8241 (mmmt) cc_final: 0.7137 (mttt) outliers start: 27 outliers final: 22 residues processed: 111 average time/residue: 0.0934 time to fit residues: 15.6994 Evaluate side-chains 113 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 89 time to evaluate : 0.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 VAL Chi-restraints excluded: chain A residue 29 SER Chi-restraints excluded: chain A residue 80 CYS Chi-restraints excluded: chain A residue 376 ILE Chi-restraints excluded: chain A residue 517 TYR Chi-restraints excluded: chain A residue 564 LEU Chi-restraints excluded: chain A residue 627 GLU Chi-restraints excluded: chain A residue 703 THR Chi-restraints excluded: chain A residue 761 ILE Chi-restraints excluded: chain A residue 856 VAL Chi-restraints excluded: chain A residue 911 LEU Chi-restraints excluded: chain A residue 1065 THR Chi-restraints excluded: chain A residue 1122 ARG Chi-restraints excluded: chain A residue 1240 SER Chi-restraints excluded: chain A residue 1241 HIS Chi-restraints excluded: chain A residue 1279 ARG Chi-restraints excluded: chain A residue 1282 LEU Chi-restraints excluded: chain A residue 1299 ASP Chi-restraints excluded: chain A residue 1309 ILE Chi-restraints excluded: chain A residue 1343 LEU Chi-restraints excluded: chain A residue 1347 LEU Chi-restraints excluded: chain B residue 49 TYR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 96 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 135 optimal weight: 9.9990 chunk 37 optimal weight: 4.9990 chunk 59 optimal weight: 2.9990 chunk 114 optimal weight: 0.8980 chunk 92 optimal weight: 2.9990 chunk 75 optimal weight: 0.5980 chunk 121 optimal weight: 0.0170 chunk 112 optimal weight: 0.6980 chunk 93 optimal weight: 5.9990 chunk 53 optimal weight: 9.9990 chunk 64 optimal weight: 8.9990 overall best weight: 1.0420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 930 HIS ** A1224 ASN ** 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 = 0.4273 r_free = 0.4273 target = 0.172690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.136241 restraints weight = 23375.668| |-----------------------------------------------------------------------------| r_work (start): 0.3828 rms_B_bonded: 4.27 r_work (final): 0.3828 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7401 moved from start: 0.3795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 13995 Z= 0.113 Angle : 0.521 10.386 19311 Z= 0.282 Chirality : 0.040 0.252 2230 Planarity : 0.003 0.042 2145 Dihedral : 18.059 177.386 2940 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 1.77 % Allowed : 11.32 % Favored : 86.92 % 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: -0.47 (0.23), residues: 1438 helix: 1.14 (0.21), residues: 655 sheet: -0.47 (0.56), residues: 88 loop : -1.80 (0.23), residues: 695 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 629 TYR 0.012 0.001 TYR A1001 PHE 0.019 0.001 PHE A1276 TRP 0.005 0.001 TRP A 883 HIS 0.004 0.001 HIS A 930 Details of bonding type rmsd/Z covalent geometry : bond 0.00239 / 0.11 (13995) covalent geometry : angle 0.52147 / 0.28 (19311) hydrogen bonds : bond 0.05290 / 3.44 ( 476) hydrogen bonds : angle 4.09848 / 2.82 ( 1353) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2050.71 seconds wall clock time: 36 minutes 3.46 seconds (2163.46 seconds total)