Starting phenix.real_space_refine on Sun Aug 24 00:48:37 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.44 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995.map" model { file = "/net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bx6_44995/08_2025/9bx6_44995_neut.cif" } resolution = 3.44 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= 0.001 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: 7 Type Number sf(0) Gaussians Mn 4 7.51 5 P 12 5.49 5 Mg 2 5.21 5 S 82 5.16 5 C 10190 2.51 5 N 2598 2.21 5 O 3066 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 41 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 15954 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 5554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 683, 5554 Classifications: {'peptide': 683} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 665} Chain: "B" Number of atoms: 5554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 683, 5554 Classifications: {'peptide': 683} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 665} Chain: "C" Number of atoms: 2360 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2360 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 7, 'TRANS': 279} Chain breaks: 1 Chain: "D" Number of atoms: 2360 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2360 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 7, 'TRANS': 279} Chain breaks: 1 Chain: "A" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 61 Unusual residues: {' MG': 1, 'ATP': 1, 'TTP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 61 Unusual residues: {' MG': 1, 'ATP': 1, 'TTP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N SER D 187 " occ=0.50 ... (4 atoms not shown) pdb=" OG SER D 187 " occ=0.50 residue: pdb=" N SER D 253 " occ=0.50 ... (4 atoms not shown) pdb=" OG SER D 253 " occ=0.50 residue: pdb="MN MN C 401 " occ=0.85 residue: pdb="MN MN C 402 " occ=0.85 Time building chain proxies: 3.77, per 1000 atoms: 0.24 Number of scatterers: 15954 At special positions: 0 Unit cell: (94.024, 136.948, 132.86, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Mn 4 24.99 S 82 16.00 P 12 15.00 Mg 2 11.99 O 3066 8.00 N 2598 7.00 C 10190 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.26 Conformation dependent library (CDL) restraints added in 451.4 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3688 Finding SS restraints... Secondary structure from input PDB file: 99 helices and 10 sheets defined 64.3% alpha, 6.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.55 Creating SS restraints... Processing helix chain 'A' and resid 7 through 15 Processing helix chain 'A' and resid 27 through 41 removed outlier: 3.554A pdb=" N GLU A 31 " --> pdb=" O ASP A 27 " (cutoff:3.500A) Processing helix chain 'A' and resid 50 through 61 Processing helix chain 'A' and resid 65 through 70 removed outlier: 4.076A pdb=" N LEU A 69 " --> pdb=" O GLU A 65 " (cutoff:3.500A) Processing helix chain 'A' and resid 73 through 87 removed outlier: 4.058A pdb=" N LYS A 87 " --> pdb=" O THR A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 104 removed outlier: 3.706A pdb=" N ALA A 97 " --> pdb=" O SER A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 117 through 131 Processing helix chain 'A' and resid 133 through 146 Processing helix chain 'A' and resid 152 through 159 Processing helix chain 'A' and resid 178 through 195 Processing helix chain 'A' and resid 222 through 237 removed outlier: 3.873A pdb=" N VAL A 226 " --> pdb=" O GLY A 222 " (cutoff:3.500A) Processing helix chain 'A' and resid 238 through 242 removed outlier: 3.793A pdb=" N GLN A 242 " --> pdb=" O GLN A 239 " (cutoff:3.500A) Processing helix chain 'A' and resid 257 through 264 Processing helix chain 'A' and resid 285 through 294 removed outlier: 3.639A pdb=" N VAL A 289 " --> pdb=" O PRO A 285 " (cutoff:3.500A) Processing helix chain 'A' and resid 302 through 311 Processing helix chain 'A' and resid 313 through 317 Processing helix chain 'A' and resid 318 through 329 removed outlier: 6.056A pdb=" N ASP A 324 " --> pdb=" O ASN A 320 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LYS A 325 " --> pdb=" O GLU A 321 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 354 Processing helix chain 'A' and resid 361 through 366 Processing helix chain 'A' and resid 416 through 423 Processing helix chain 'A' and resid 424 through 442 Processing helix chain 'A' and resid 448 through 459 Processing helix chain 'A' and resid 467 through 474 Processing helix chain 'A' and resid 481 through 511 Processing helix chain 'A' and resid 520 through 525 Processing helix chain 'A' and resid 528 through 534 Processing helix chain 'A' and resid 540 through 547 removed outlier: 3.520A pdb=" N PHE A 547 " --> pdb=" O ILE A 543 " (cutoff:3.500A) Processing helix chain 'A' and resid 554 through 569 Processing helix chain 'A' and resid 583 through 589 removed outlier: 4.274A pdb=" N VAL A 587 " --> pdb=" O SER A 583 " (cutoff:3.500A) Processing helix chain 'A' and resid 628 through 632 Processing helix chain 'A' and resid 633 through 646 Processing helix chain 'A' and resid 663 through 677 Processing helix chain 'B' and resid 7 through 15 Processing helix chain 'B' and resid 27 through 41 removed outlier: 3.547A pdb=" N GLU B 31 " --> pdb=" O ASP B 27 " (cutoff:3.500A) Processing helix chain 'B' and resid 50 through 61 Processing helix chain 'B' and resid 65 through 70 removed outlier: 3.949A pdb=" N LEU B 69 " --> pdb=" O GLU B 65 " (cutoff:3.500A) Processing helix chain 'B' and resid 73 through 87 removed outlier: 3.960A pdb=" N LYS B 87 " --> pdb=" O THR B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 104 removed outlier: 3.721A pdb=" N ALA B 97 " --> pdb=" O SER B 93 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 131 Processing helix chain 'B' and resid 133 through 146 Processing helix chain 'B' and resid 152 through 159 Processing helix chain 'B' and resid 178 through 195 Processing helix chain 'B' and resid 222 through 237 removed outlier: 3.779A pdb=" N VAL B 226 " --> pdb=" O GLY B 222 " (cutoff:3.500A) Processing helix chain 'B' and resid 238 through 242 Processing helix chain 'B' and resid 257 through 264 Processing helix chain 'B' and resid 285 through 295 removed outlier: 3.573A pdb=" N VAL B 289 " --> pdb=" O PRO B 285 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 311 Processing helix chain 'B' and resid 313 through 317 Processing helix chain 'B' and resid 318 through 329 removed outlier: 5.841A pdb=" N ASP B 324 " --> pdb=" O ASN B 320 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N LYS B 325 " --> pdb=" O GLU B 321 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 354 Processing helix chain 'B' and resid 361 through 367 removed outlier: 4.174A pdb=" N VAL B 367 " --> pdb=" O ASN B 363 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 423 Processing helix chain 'B' and resid 424 through 443 Processing helix chain 'B' and resid 448 through 459 Processing helix chain 'B' and resid 467 through 474 Processing helix chain 'B' and resid 481 through 511 Processing helix chain 'B' and resid 520 through 525 Processing helix chain 'B' and resid 528 through 534 Processing helix chain 'B' and resid 540 through 547 removed outlier: 3.566A pdb=" N PHE B 547 " --> pdb=" O ILE B 543 " (cutoff:3.500A) Processing helix chain 'B' and resid 554 through 569 Processing helix chain 'B' and resid 583 through 589 removed outlier: 4.403A pdb=" N VAL B 587 " --> pdb=" O SER B 583 " (cutoff:3.500A) Processing helix chain 'B' and resid 628 through 632 Processing helix chain 'B' and resid 633 through 646 Processing helix chain 'B' and resid 663 through 677 Processing helix chain 'C' and resid 17 through 28 Processing helix chain 'C' and resid 31 through 35 Processing helix chain 'C' and resid 37 through 39 No H-bonds generated for 'chain 'C' and resid 37 through 39' Processing helix chain 'C' and resid 40 through 46 Processing helix chain 'C' and resid 48 through 72 Processing helix chain 'C' and resid 72 through 81 Processing helix chain 'C' and resid 83 through 100 Processing helix chain 'C' and resid 100 through 113 removed outlier: 3.545A pdb=" N TYR C 105 " --> pdb=" O HIS C 101 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SER C 106 " --> pdb=" O ALA C 102 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 128 removed outlier: 3.515A pdb=" N LYS C 126 " --> pdb=" O PHE C 122 " (cutoff:3.500A) Processing helix chain 'C' and resid 128 through 144 Processing helix chain 'C' and resid 149 through 166 Processing helix chain 'C' and resid 168 through 180 removed outlier: 4.935A pdb=" N TYR C 174 " --> pdb=" O SER C 170 " (cutoff:3.500A) Proline residue: C 175 - end of helix Processing helix chain 'C' and resid 184 through 214 removed outlier: 3.566A pdb=" N ILE C 200 " --> pdb=" O ARG C 196 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 248 Processing helix chain 'C' and resid 249 through 251 No H-bonds generated for 'chain 'C' and resid 249 through 251' Processing helix chain 'C' and resid 252 through 271 Processing helix chain 'C' and resid 283 through 289 Processing helix chain 'C' and resid 316 through 321 Processing helix chain 'D' and resid 17 through 28 Processing helix chain 'D' and resid 31 through 35 Processing helix chain 'D' and resid 37 through 39 No H-bonds generated for 'chain 'D' and resid 37 through 39' Processing helix chain 'D' and resid 40 through 45 Processing helix chain 'D' and resid 48 through 72 Processing helix chain 'D' and resid 72 through 81 Processing helix chain 'D' and resid 83 through 100 Processing helix chain 'D' and resid 100 through 113 Processing helix chain 'D' and resid 114 through 128 Processing helix chain 'D' and resid 128 through 144 Processing helix chain 'D' and resid 149 through 166 Processing helix chain 'D' and resid 168 through 180 removed outlier: 4.875A pdb=" N TYR D 174 " --> pdb=" O SER D 170 " (cutoff:3.500A) Proline residue: D 175 - end of helix Processing helix chain 'D' and resid 184 through 214 Processing helix chain 'D' and resid 217 through 248 Processing helix chain 'D' and resid 249 through 251 No H-bonds generated for 'chain 'D' and resid 249 through 251' Processing helix chain 'D' and resid 252 through 271 Processing helix chain 'D' and resid 283 through 290 Processing sheet with id=AA1, first strand: chain 'A' and resid 149 through 151 removed outlier: 6.889A pdb=" N GLY A 462 " --> pdb=" O SER A 408 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ASN A 410 " --> pdb=" O GLY A 462 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N GLY A 464 " --> pdb=" O ASN A 410 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N GLY A 412 " --> pdb=" O GLY A 464 " (cutoff:3.500A) removed outlier: 7.170A pdb=" N MET A 466 " --> pdb=" O GLY A 412 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N LEU A 414 " --> pdb=" O MET A 466 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 149 through 151 removed outlier: 3.737A pdb=" N CYS A 409 " --> pdb=" O CYS A 170 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N CYS A 170 " --> pdb=" O CYS A 409 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 298 through 301 Processing sheet with id=AA4, first strand: chain 'A' and resid 601 through 606 Processing sheet with id=AA5, first strand: chain 'A' and resid 655 through 658 Processing sheet with id=AA6, first strand: chain 'B' and resid 149 through 151 removed outlier: 5.889A pdb=" N ASN B 410 " --> pdb=" O GLY B 462 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLY B 464 " --> pdb=" O ASN B 410 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N GLY B 412 " --> pdb=" O GLY B 464 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N MET B 466 " --> pdb=" O GLY B 412 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N LEU B 414 " --> pdb=" O MET B 466 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 407 through 408 removed outlier: 6.457A pdb=" N GLY B 247 " --> pdb=" O SER B 279 " (cutoff:3.500A) removed outlier: 7.884A pdb=" N GLY B 281 " --> pdb=" O GLY B 247 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N ALA B 249 " --> pdb=" O GLY B 281 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N VAL B 283 " --> pdb=" O ALA B 249 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N LEU B 251 " --> pdb=" O VAL B 283 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 298 through 301 Processing sheet with id=AA9, first strand: chain 'B' and resid 601 through 606 Processing sheet with id=AB1, first strand: chain 'B' and resid 655 through 659 898 hydrogen bonds defined for protein. 2616 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.70 Time building geometry restraints manager: 1.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 4936 1.34 - 1.46: 2932 1.46 - 1.58: 8255 1.58 - 1.70: 19 1.70 - 1.82: 156 Bond restraints: 16298 Sorted by residual: bond pdb=" CA VAL C 125 " pdb=" CB VAL C 125 " ideal model delta sigma weight residual 1.540 1.601 -0.061 1.25e-02 6.40e+03 2.38e+01 bond pdb=" CA ILE D 138 " pdb=" CB ILE D 138 " ideal model delta sigma weight residual 1.539 1.578 -0.039 1.20e-02 6.94e+03 1.06e+01 bond pdb=" CA VAL C 250 " pdb=" CB VAL C 250 " ideal model delta sigma weight residual 1.542 1.575 -0.032 1.08e-02 8.57e+03 8.91e+00 bond pdb=" CA ILE D 35 " pdb=" CB ILE D 35 " ideal model delta sigma weight residual 1.537 1.569 -0.032 1.17e-02 7.31e+03 7.39e+00 bond pdb=" CA VAL D 203 " pdb=" CB VAL D 203 " ideal model delta sigma weight residual 1.540 1.573 -0.033 1.25e-02 6.40e+03 6.92e+00 ... (remaining 16293 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.09: 21503 2.09 - 4.17: 464 4.17 - 6.26: 33 6.26 - 8.34: 2 8.34 - 10.43: 2 Bond angle restraints: 22004 Sorted by residual: angle pdb=" N VAL C 125 " pdb=" CA VAL C 125 " pdb=" CB VAL C 125 " ideal model delta sigma weight residual 110.54 116.63 -6.09 1.36e+00 5.41e-01 2.01e+01 angle pdb=" N LEU C 167 " pdb=" CA LEU C 167 " pdb=" C LEU C 167 " ideal model delta sigma weight residual 111.71 116.10 -4.39 1.15e+00 7.56e-01 1.46e+01 angle pdb=" N TYR C 247 " pdb=" CA TYR C 247 " pdb=" C TYR C 247 " ideal model delta sigma weight residual 113.50 117.83 -4.33 1.23e+00 6.61e-01 1.24e+01 angle pdb=" C MET D 74 " pdb=" N PRO D 75 " pdb=" CA PRO D 75 " ideal model delta sigma weight residual 119.19 115.51 3.68 1.06e+00 8.90e-01 1.21e+01 angle pdb=" N ASN D 38 " pdb=" CA ASN D 38 " pdb=" C ASN D 38 " ideal model delta sigma weight residual 111.71 115.70 -3.99 1.15e+00 7.56e-01 1.20e+01 ... (remaining 21999 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.32: 9429 34.32 - 68.63: 329 68.63 - 102.95: 48 102.95 - 137.26: 0 137.26 - 171.58: 2 Dihedral angle restraints: 9808 sinusoidal: 4062 harmonic: 5746 Sorted by residual: dihedral pdb=" C2 TTP A 801 " pdb=" C1' TTP A 801 " pdb=" N1 TTP A 801 " pdb=" O4' TTP A 801 " ideal model delta sinusoidal sigma weight residual 301.68 130.11 171.58 1 2.00e+01 2.50e-03 4.77e+01 dihedral pdb=" C2 TTP B 801 " pdb=" C1' TTP B 801 " pdb=" N1 TTP B 801 " pdb=" O4' TTP B 801 " ideal model delta sinusoidal sigma weight residual 301.68 135.71 165.97 1 2.00e+01 2.50e-03 4.73e+01 dihedral pdb=" C VAL C 125 " pdb=" N VAL C 125 " pdb=" CA VAL C 125 " pdb=" CB VAL C 125 " ideal model delta harmonic sigma weight residual -122.00 -134.30 12.30 0 2.50e+00 1.60e-01 2.42e+01 ... (remaining 9805 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.093: 2127 0.093 - 0.185: 181 0.185 - 0.278: 32 0.278 - 0.371: 6 0.371 - 0.464: 2 Chirality restraints: 2348 Sorted by residual: chirality pdb=" CA ASN C 98 " pdb=" N ASN C 98 " pdb=" C ASN C 98 " pdb=" CB ASN C 98 " both_signs ideal model delta sigma weight residual False 2.51 2.05 0.46 2.00e-01 2.50e+01 5.37e+00 chirality pdb=" CA TYR C 169 " pdb=" N TYR C 169 " pdb=" C TYR C 169 " pdb=" CB TYR C 169 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.64e+00 chirality pdb=" CA TYR D 169 " pdb=" N TYR D 169 " pdb=" C TYR D 169 " pdb=" CB TYR D 169 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.97e+00 ... (remaining 2345 not shown) Planarity restraints: 2812 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL B 6 " 0.036 5.00e-02 4.00e+02 5.50e-02 4.84e+00 pdb=" N PRO B 7 " -0.095 5.00e-02 4.00e+02 pdb=" CA PRO B 7 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO B 7 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET D 74 " -0.027 5.00e-02 4.00e+02 4.10e-02 2.68e+00 pdb=" N PRO D 75 " 0.071 5.00e-02 4.00e+02 pdb=" CA PRO D 75 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO D 75 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 92 " 0.017 2.00e-02 2.50e+03 1.11e-02 2.15e+00 pdb=" CG PHE D 92 " -0.021 2.00e-02 2.50e+03 pdb=" CD1 PHE D 92 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 PHE D 92 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE D 92 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE D 92 " 0.003 2.00e-02 2.50e+03 pdb=" CZ PHE D 92 " 0.009 2.00e-02 2.50e+03 ... (remaining 2809 not shown) Histogram of nonbonded interaction distances: 1.91 - 2.51: 132 2.51 - 3.11: 11864 3.11 - 3.70: 26421 3.70 - 4.30: 41219 4.30 - 4.90: 64952 Nonbonded interactions: 144588 Sorted by model distance: nonbonded pdb=" OE2 GLU D 97 " pdb="MN MN D 401 " model vdw 1.911 2.320 nonbonded pdb=" O1B TTP A 801 " pdb="MG MG A 802 " model vdw 1.919 2.170 nonbonded pdb=" O2A TTP B 801 " pdb="MG MG B 802 " model vdw 1.929 2.170 nonbonded pdb=" OE2 GLU C 97 " pdb="MN MN C 401 " model vdw 1.961 2.320 nonbonded pdb=" OE2 GLU C 164 " pdb="MN MN C 401 " model vdw 1.965 2.320 ... (remaining 144583 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: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.43 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: 1.140 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: 0.180 Check model and map are aligned: 0.050 Set scattering table: 0.040 Process input model: 14.440 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7164 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 : 0.008 0.833 16299 Z= 0.724 Angle : 0.707 10.429 22004 Z= 0.453 Chirality : 0.059 0.464 2348 Planarity : 0.003 0.055 2812 Dihedral : 17.179 171.576 6120 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 17.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.40 % Allowed : 14.06 % Favored : 84.54 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.10 (0.18), residues: 1928 helix: 1.05 (0.15), residues: 1133 sheet: 0.46 (0.39), residues: 146 loop : 0.45 (0.24), residues: 649 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 261 TYR 0.020 0.002 TYR D 179 PHE 0.021 0.002 PHE D 92 TRP 0.008 0.002 TRP D 44 HIS 0.006 0.001 HIS C 254 Details of bonding type rmsd covalent geometry : bond 0.00542 (16298) covalent geometry : angle 0.70747 (22004) hydrogen bonds : bond 0.16166 ( 896) hydrogen bonds : angle 6.35133 ( 2616) Misc. bond : bond 0.83331 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 789 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 765 time to evaluate : 0.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.6946 (m90) cc_final: 0.6572 (m90) REVERT: A 172 LEU cc_start: 0.9000 (mp) cc_final: 0.8766 (mp) REVERT: A 231 ASP cc_start: 0.8049 (t70) cc_final: 0.7848 (t0) REVERT: A 584 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.8404 (tp) REVERT: B 40 TYR cc_start: 0.8191 (t80) cc_final: 0.7943 (t80) REVERT: B 172 LEU cc_start: 0.9229 (mp) cc_final: 0.9014 (mp) REVERT: B 309 GLU cc_start: 0.7790 (tp30) cc_final: 0.7493 (tp30) REVERT: B 362 ASP cc_start: 0.7788 (m-30) cc_final: 0.7540 (m-30) REVERT: B 375 LYS cc_start: 0.8497 (mptp) cc_final: 0.8283 (mmtt) REVERT: C 47 LEU cc_start: 0.1019 (mt) cc_final: 0.0744 (mt) REVERT: C 273 PHE cc_start: 0.1305 (m-80) cc_final: 0.0989 (t80) REVERT: C 286 VAL cc_start: 0.4277 (t) cc_final: 0.3500 (p) outliers start: 24 outliers final: 6 residues processed: 771 average time/residue: 0.1359 time to fit residues: 150.8941 Evaluate side-chains 486 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 479 time to evaluate : 0.596 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 SER Chi-restraints excluded: chain A residue 273 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 584 ILE Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 316 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 98 optimal weight: 1.9990 chunk 107 optimal weight: 6.9990 chunk 10 optimal weight: 3.9990 chunk 66 optimal weight: 1.9990 chunk 130 optimal weight: 5.9990 chunk 124 optimal weight: 3.9990 chunk 103 optimal weight: 3.9990 chunk 77 optimal weight: 3.9990 chunk 122 optimal weight: 3.9990 chunk 91 optimal weight: 10.0000 chunk 149 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 GLN A 14 ASN ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 645 GLN B 14 ASN ** B 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 418 ASN ** B 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 98 ASN C 181 GLN C 234 GLN C 249 GLN D 24 GLN D 28 GLN D 71 ASN D 186 GLN D 238 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3783 r_free = 0.3783 target = 0.152176 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2916 r_free = 0.2916 target = 0.091999 restraints weight = 25768.056| |-----------------------------------------------------------------------------| r_work (start): 0.2871 rms_B_bonded: 2.91 r_work: 0.2707 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.2707 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2709 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2709 r_free = 0.2709 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2707 r_free = 0.2707 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.2707 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.3867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.052 16299 Z= 0.328 Angle : 0.713 12.228 22004 Z= 0.377 Chirality : 0.047 0.348 2348 Planarity : 0.004 0.055 2812 Dihedral : 9.541 167.651 2228 Min Nonbonded Distance : 1.792 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 3.62 % Allowed : 17.09 % Favored : 79.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.55 (0.19), residues: 1928 helix: 1.42 (0.15), residues: 1127 sheet: 0.13 (0.39), residues: 148 loop : 0.77 (0.24), residues: 653 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 331 TYR 0.029 0.002 TYR C 173 PHE 0.034 0.002 PHE A 100 TRP 0.027 0.002 TRP D 124 HIS 0.007 0.001 HIS C 201 Details of bonding type rmsd covalent geometry : bond 0.00739 (16298) covalent geometry : angle 0.71344 (22004) hydrogen bonds : bond 0.04837 ( 896) hydrogen bonds : angle 5.25252 ( 2616) Misc. bond : bond 0.00414 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 583 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 521 time to evaluate : 0.553 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8711 (m90) cc_final: 0.8163 (m90) REVERT: A 67 GLU cc_start: 0.8827 (mp0) cc_final: 0.8452 (mp0) REVERT: A 144 MET cc_start: 0.9272 (mtm) cc_final: 0.9070 (mtp) REVERT: A 266 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.8721 (mtmm) REVERT: A 274 ARG cc_start: 0.8478 (ttm-80) cc_final: 0.8169 (ttm-80) REVERT: A 336 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.9288 (mtpp) REVERT: A 383 SER cc_start: 0.9448 (m) cc_final: 0.9236 (t) REVERT: A 394 TYR cc_start: 0.9404 (m-80) cc_final: 0.9081 (m-80) REVERT: A 444 ASP cc_start: 0.8145 (t70) cc_final: 0.7914 (t70) REVERT: A 548 GLU cc_start: 0.8801 (tp30) cc_final: 0.8480 (tp30) REVERT: A 598 MET cc_start: 0.9091 (ttm) cc_final: 0.8802 (mtt) REVERT: A 628 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8681 (mt-10) REVERT: B 31 GLU cc_start: 0.8867 (mp0) cc_final: 0.8400 (mp0) REVERT: B 56 ASP cc_start: 0.9020 (m-30) cc_final: 0.8642 (m-30) REVERT: B 64 TYR cc_start: 0.9249 (m-10) cc_final: 0.8749 (m-10) REVERT: B 109 ASN cc_start: 0.8902 (OUTLIER) cc_final: 0.8477 (m110) REVERT: B 116 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8387 (mt-10) REVERT: B 148 GLU cc_start: 0.8903 (mt-10) cc_final: 0.8452 (mt-10) REVERT: B 274 ARG cc_start: 0.8102 (ptp-170) cc_final: 0.7328 (ptp-170) REVERT: B 276 LYS cc_start: 0.9204 (OUTLIER) cc_final: 0.8693 (mmtm) REVERT: B 375 LYS cc_start: 0.9329 (mptp) cc_final: 0.9116 (mmtt) REVERT: B 493 MET cc_start: 0.9577 (tmm) cc_final: 0.9314 (tmm) REVERT: B 586 TYR cc_start: 0.9397 (m-80) cc_final: 0.9098 (m-80) REVERT: B 628 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8301 (mt-10) REVERT: B 681 THR cc_start: 0.9429 (p) cc_final: 0.9135 (p) REVERT: B 686 ARG cc_start: 0.8653 (mmm-85) cc_final: 0.8164 (ttm-80) REVERT: C 28 GLN cc_start: 0.8697 (mm110) cc_final: 0.8476 (mm110) REVERT: C 47 LEU cc_start: 0.5572 (mt) cc_final: 0.4940 (tp) REVERT: C 124 TRP cc_start: 0.7640 (t60) cc_final: 0.7340 (t60) REVERT: C 157 MET cc_start: 0.9259 (mtm) cc_final: 0.8688 (ptt) REVERT: C 178 PHE cc_start: 0.7959 (m-80) cc_final: 0.7498 (m-80) REVERT: C 184 LEU cc_start: 0.5011 (mt) cc_final: 0.4111 (pp) REVERT: C 193 LEU cc_start: 0.8003 (mt) cc_final: 0.7607 (tp) REVERT: C 224 LEU cc_start: 0.9103 (mt) cc_final: 0.8899 (mt) REVERT: C 270 ASN cc_start: 0.7725 (m-40) cc_final: 0.7451 (t0) REVERT: C 273 PHE cc_start: 0.6436 (m-80) cc_final: 0.5793 (m-10) REVERT: C 282 ILE cc_start: 0.3971 (tt) cc_final: 0.3677 (tp) REVERT: D 31 LEU cc_start: 0.7220 (OUTLIER) cc_final: 0.6950 (pp) REVERT: D 51 GLU cc_start: 0.6589 (mm-30) cc_final: 0.6334 (mm-30) REVERT: D 124 TRP cc_start: 0.8819 (t60) cc_final: 0.8560 (t-100) REVERT: D 155 LYS cc_start: 0.8196 (pttp) cc_final: 0.7852 (pptt) REVERT: D 183 LYS cc_start: 0.8474 (mttt) cc_final: 0.8198 (tptt) REVERT: D 242 TYR cc_start: 0.7835 (t80) cc_final: 0.7519 (t80) outliers start: 62 outliers final: 30 residues processed: 552 average time/residue: 0.1250 time to fit residues: 101.4628 Evaluate side-chains 463 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 428 time to evaluate : 0.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 267 ILE Chi-restraints excluded: chain A residue 273 VAL Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 312 GLN Chi-restraints excluded: chain A residue 336 LYS Chi-restraints excluded: chain A residue 460 SER Chi-restraints excluded: chain A residue 499 SER Chi-restraints excluded: chain A residue 664 THR Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 109 ASN Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 427 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 115 THR Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 TYR Chi-restraints excluded: chain C residue 208 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 231 LEU Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 207 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 10 optimal weight: 0.6980 chunk 87 optimal weight: 0.7980 chunk 181 optimal weight: 8.9990 chunk 149 optimal weight: 4.9990 chunk 125 optimal weight: 0.6980 chunk 90 optimal weight: 0.9990 chunk 64 optimal weight: 1.9990 chunk 156 optimal weight: 10.0000 chunk 168 optimal weight: 10.0000 chunk 77 optimal weight: 0.9980 chunk 113 optimal weight: 2.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 GLN A 232 ASN ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 608 ASN A 668 ASN B 320 ASN B 474 GLN ** B 645 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 GLN ** C 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 ASN D 24 GLN D 132 GLN ** D 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.154742 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2988 r_free = 0.2988 target = 0.095837 restraints weight = 25878.218| |-----------------------------------------------------------------------------| r_work (start): 0.2934 rms_B_bonded: 2.88 r_work: 0.2772 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.2772 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2771 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2771 r_free = 0.2771 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2771 r_free = 0.2771 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2771 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.4385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 16299 Z= 0.147 Angle : 0.602 13.542 22004 Z= 0.319 Chirality : 0.043 0.274 2348 Planarity : 0.004 0.059 2812 Dihedral : 8.925 162.991 2218 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 2.86 % Allowed : 18.79 % Favored : 78.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.40 (0.18), residues: 1928 helix: 1.33 (0.15), residues: 1145 sheet: -0.02 (0.39), residues: 148 loop : 0.66 (0.24), residues: 635 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG D 196 TYR 0.025 0.001 TYR C 173 PHE 0.028 0.002 PHE C 172 TRP 0.009 0.001 TRP D 44 HIS 0.005 0.001 HIS D 101 Details of bonding type rmsd covalent geometry : bond 0.00325 (16298) covalent geometry : angle 0.60181 (22004) hydrogen bonds : bond 0.04235 ( 896) hydrogen bonds : angle 5.05772 ( 2616) Misc. bond : bond 0.00028 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 545 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 496 time to evaluate : 0.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8635 (m90) cc_final: 0.8332 (m-70) REVERT: A 64 TYR cc_start: 0.9263 (m-10) cc_final: 0.8881 (m-10) REVERT: A 104 TYR cc_start: 0.9402 (m-80) cc_final: 0.8845 (m-80) REVERT: A 172 LEU cc_start: 0.9550 (mp) cc_final: 0.9276 (mp) REVERT: A 228 LYS cc_start: 0.9337 (mtpp) cc_final: 0.8978 (mtpp) REVERT: A 274 ARG cc_start: 0.8510 (ttm-80) cc_final: 0.7633 (tpp80) REVERT: A 334 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.8580 (ptpt) REVERT: A 336 LYS cc_start: 0.9467 (OUTLIER) cc_final: 0.9220 (mmtt) REVERT: A 350 ARG cc_start: 0.9415 (mtp85) cc_final: 0.8622 (mtp85) REVERT: A 394 TYR cc_start: 0.9431 (m-80) cc_final: 0.9160 (m-80) REVERT: A 598 MET cc_start: 0.9047 (ttm) cc_final: 0.8841 (ttm) REVERT: B 31 GLU cc_start: 0.8864 (mp0) cc_final: 0.8341 (pm20) REVERT: B 52 LYS cc_start: 0.9378 (OUTLIER) cc_final: 0.8838 (tptt) REVERT: B 56 ASP cc_start: 0.9016 (m-30) cc_final: 0.8595 (m-30) REVERT: B 64 TYR cc_start: 0.9198 (m-10) cc_final: 0.8709 (m-10) REVERT: B 75 GLU cc_start: 0.8443 (mp0) cc_final: 0.8102 (mp0) REVERT: B 79 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8250 (mm-30) REVERT: B 276 LYS cc_start: 0.9195 (OUTLIER) cc_final: 0.8894 (mtpp) REVERT: B 320 ASN cc_start: 0.8743 (m-40) cc_final: 0.8377 (m-40) REVERT: B 474 GLN cc_start: 0.8837 (mt0) cc_final: 0.8627 (mt0) REVERT: B 493 MET cc_start: 0.9564 (tmm) cc_final: 0.9360 (tmm) REVERT: B 586 TYR cc_start: 0.9320 (m-80) cc_final: 0.9054 (m-80) REVERT: B 628 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8328 (mt-10) REVERT: B 681 THR cc_start: 0.9271 (p) cc_final: 0.9038 (p) REVERT: B 686 ARG cc_start: 0.8608 (mmm-85) cc_final: 0.8150 (ttm-80) REVERT: C 68 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8290 (mt-10) REVERT: C 93 MET cc_start: 0.8170 (mtt) cc_final: 0.7849 (mtt) REVERT: C 96 MET cc_start: 0.8611 (mmm) cc_final: 0.8014 (mmm) REVERT: C 157 MET cc_start: 0.9324 (mtm) cc_final: 0.8962 (ptt) REVERT: C 169 TYR cc_start: 0.8527 (m-80) cc_final: 0.8244 (m-80) REVERT: C 181 GLN cc_start: 0.7627 (mp10) cc_final: 0.7335 (mp10) REVERT: C 193 LEU cc_start: 0.7890 (mt) cc_final: 0.7604 (tt) REVERT: C 203 VAL cc_start: 0.7574 (t) cc_final: 0.7207 (t) REVERT: C 212 ILE cc_start: 0.7479 (mm) cc_final: 0.7163 (mm) REVERT: C 270 ASN cc_start: 0.7749 (m-40) cc_final: 0.7489 (t0) REVERT: D 44 TRP cc_start: 0.7456 (t-100) cc_final: 0.7084 (t-100) REVERT: D 47 LEU cc_start: 0.7572 (OUTLIER) cc_final: 0.7262 (mm) REVERT: D 124 TRP cc_start: 0.8822 (t60) cc_final: 0.8494 (t-100) REVERT: D 183 LYS cc_start: 0.8491 (mttt) cc_final: 0.8138 (tptt) REVERT: D 242 TYR cc_start: 0.7843 (t80) cc_final: 0.7498 (t80) REVERT: D 282 ILE cc_start: 0.7706 (OUTLIER) cc_final: 0.7426 (mm) outliers start: 49 outliers final: 21 residues processed: 523 average time/residue: 0.1207 time to fit residues: 94.0116 Evaluate side-chains 466 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 439 time to evaluate : 0.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 267 ILE Chi-restraints excluded: chain A residue 273 VAL Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 336 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 460 SER Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 145 ILE Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 20 MET Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 208 LEU Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 77 VAL Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 93 optimal weight: 4.9990 chunk 30 optimal weight: 5.9990 chunk 147 optimal weight: 20.0000 chunk 132 optimal weight: 2.9990 chunk 185 optimal weight: 5.9990 chunk 89 optimal weight: 0.0970 chunk 54 optimal weight: 2.9990 chunk 145 optimal weight: 10.0000 chunk 172 optimal weight: 5.9990 chunk 134 optimal weight: 2.9990 chunk 171 optimal weight: 20.0000 overall best weight: 2.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN B 645 GLN C 91 ASN C 181 GLN ** D 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.152488 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2926 r_free = 0.2926 target = 0.093008 restraints weight = 25917.685| |-----------------------------------------------------------------------------| r_work (start): 0.2872 rms_B_bonded: 2.87 r_work: 0.2712 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work (final): 0.2712 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2721 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2721 r_free = 0.2721 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2721 r_free = 0.2721 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2721 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.4750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 16299 Z= 0.284 Angle : 0.645 12.947 22004 Z= 0.339 Chirality : 0.045 0.265 2348 Planarity : 0.004 0.057 2812 Dihedral : 9.024 163.962 2218 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 12.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 3.73 % Allowed : 19.78 % Favored : 76.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.31 (0.19), residues: 1928 helix: 1.29 (0.15), residues: 1143 sheet: -0.27 (0.40), residues: 142 loop : 0.61 (0.24), residues: 643 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG A 164 TYR 0.021 0.002 TYR C 173 PHE 0.024 0.002 PHE C 172 TRP 0.012 0.002 TRP B 9 HIS 0.005 0.001 HIS A 438 Details of bonding type rmsd covalent geometry : bond 0.00640 (16298) covalent geometry : angle 0.64518 (22004) hydrogen bonds : bond 0.04206 ( 896) hydrogen bonds : angle 5.14214 ( 2616) Misc. bond : bond 0.00172 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 513 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 449 time to evaluate : 0.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8734 (m90) cc_final: 0.8473 (m-70) REVERT: A 144 MET cc_start: 0.9225 (mtm) cc_final: 0.8956 (mtp) REVERT: A 178 SER cc_start: 0.9289 (OUTLIER) cc_final: 0.8982 (p) REVERT: A 274 ARG cc_start: 0.8570 (ttm-80) cc_final: 0.8350 (ttm-80) REVERT: A 286 ASP cc_start: 0.8831 (m-30) cc_final: 0.8421 (m-30) REVERT: A 334 LYS cc_start: 0.9339 (OUTLIER) cc_final: 0.8793 (ptpt) REVERT: A 384 GLU cc_start: 0.9138 (OUTLIER) cc_final: 0.8176 (pm20) REVERT: A 406 ASP cc_start: 0.8445 (m-30) cc_final: 0.8065 (t0) REVERT: A 444 ASP cc_start: 0.8381 (t70) cc_final: 0.7687 (t70) REVERT: A 446 ARG cc_start: 0.8797 (mtp85) cc_final: 0.8482 (mmm160) REVERT: A 684 TYR cc_start: 0.8448 (OUTLIER) cc_final: 0.7601 (t80) REVERT: B 31 GLU cc_start: 0.8933 (mp0) cc_final: 0.8445 (mp0) REVERT: B 52 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.8753 (tptm) REVERT: B 56 ASP cc_start: 0.9046 (m-30) cc_final: 0.8496 (m-30) REVERT: B 79 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8303 (mm-30) REVERT: B 148 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8456 (mt-10) REVERT: B 150 GLN cc_start: 0.9245 (tp-100) cc_final: 0.8958 (tp-100) REVERT: B 274 ARG cc_start: 0.8088 (OUTLIER) cc_final: 0.7017 (ptp-170) REVERT: B 276 LYS cc_start: 0.9235 (OUTLIER) cc_final: 0.8803 (mmtm) REVERT: B 474 GLN cc_start: 0.9051 (mt0) cc_final: 0.8731 (mt0) REVERT: B 493 MET cc_start: 0.9591 (tmm) cc_final: 0.9242 (tmm) REVERT: B 586 TYR cc_start: 0.9374 (m-80) cc_final: 0.9096 (m-80) REVERT: B 588 GLN cc_start: 0.9332 (mm-40) cc_final: 0.9077 (mm-40) REVERT: B 589 SER cc_start: 0.9682 (OUTLIER) cc_final: 0.9336 (p) REVERT: B 628 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8357 (mt-10) REVERT: B 681 THR cc_start: 0.9471 (p) cc_final: 0.9258 (p) REVERT: B 686 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8228 (ttm-80) REVERT: C 68 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8347 (mt-10) REVERT: C 93 MET cc_start: 0.8205 (mtt) cc_final: 0.7768 (mtt) REVERT: C 157 MET cc_start: 0.9327 (mtm) cc_final: 0.8795 (ptt) REVERT: C 174 TYR cc_start: 0.7625 (OUTLIER) cc_final: 0.7322 (t80) REVERT: C 193 LEU cc_start: 0.7840 (mt) cc_final: 0.7554 (tt) REVERT: C 203 VAL cc_start: 0.7895 (t) cc_final: 0.7597 (t) REVERT: C 212 ILE cc_start: 0.7825 (mm) cc_final: 0.7593 (mm) REVERT: C 270 ASN cc_start: 0.8004 (m-40) cc_final: 0.7747 (t0) REVERT: D 124 TRP cc_start: 0.8833 (t60) cc_final: 0.8614 (t-100) REVERT: D 242 TYR cc_start: 0.7956 (t80) cc_final: 0.7567 (t80) REVERT: D 282 ILE cc_start: 0.7705 (OUTLIER) cc_final: 0.7468 (mm) outliers start: 64 outliers final: 34 residues processed: 481 average time/residue: 0.1186 time to fit residues: 85.5524 Evaluate side-chains 458 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 414 time to evaluate : 0.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 267 ILE Chi-restraints excluded: chain A residue 273 VAL Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 460 SER Chi-restraints excluded: chain A residue 684 TYR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 410 ASN Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 589 SER Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 20 MET Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 76 ILE Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 208 LEU Chi-restraints excluded: chain C residue 217 THR Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 241 GLU Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain D residue 77 VAL Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 66 optimal weight: 3.9990 chunk 8 optimal weight: 1.9990 chunk 33 optimal weight: 0.8980 chunk 191 optimal weight: 0.9990 chunk 19 optimal weight: 0.9990 chunk 102 optimal weight: 0.7980 chunk 164 optimal weight: 8.9990 chunk 189 optimal weight: 6.9990 chunk 31 optimal weight: 0.7980 chunk 145 optimal weight: 7.9990 chunk 107 optimal weight: 4.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 320 ASN ** C 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 181 GLN D 80 HIS ** D 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 216 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 = 0.3818 r_free = 0.3818 target = 0.155246 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3000 r_free = 0.3000 target = 0.096903 restraints weight = 25567.823| |-----------------------------------------------------------------------------| r_work (start): 0.2945 rms_B_bonded: 2.93 r_work: 0.2780 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.2780 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2783 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2783 r_free = 0.2783 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2783 r_free = 0.2783 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2783 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.5007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 16299 Z= 0.143 Angle : 0.582 12.788 22004 Z= 0.306 Chirality : 0.042 0.239 2348 Planarity : 0.004 0.053 2812 Dihedral : 8.632 159.573 2218 Min Nonbonded Distance : 1.949 Molprobity Statistics. All-atom Clashscore : 11.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 2.80 % Allowed : 20.54 % Favored : 76.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.26 (0.19), residues: 1928 helix: 1.29 (0.15), residues: 1138 sheet: -0.28 (0.40), residues: 152 loop : 0.51 (0.24), residues: 638 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG C 225 TYR 0.027 0.001 TYR C 130 PHE 0.026 0.002 PHE C 172 TRP 0.008 0.001 TRP A 9 HIS 0.004 0.001 HIS D 80 Details of bonding type rmsd covalent geometry : bond 0.00318 (16298) covalent geometry : angle 0.58152 (22004) hydrogen bonds : bond 0.03861 ( 896) hydrogen bonds : angle 4.98077 ( 2616) Misc. bond : bond 0.00051 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 520 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 472 time to evaluate : 0.656 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8690 (m90) cc_final: 0.8488 (m-70) REVERT: A 104 TYR cc_start: 0.9349 (m-80) cc_final: 0.8839 (m-80) REVERT: A 172 LEU cc_start: 0.9555 (mp) cc_final: 0.8966 (mp) REVERT: A 178 SER cc_start: 0.9335 (OUTLIER) cc_final: 0.8971 (p) REVERT: A 231 ASP cc_start: 0.9109 (t0) cc_final: 0.8647 (t0) REVERT: A 266 LYS cc_start: 0.8981 (mtmm) cc_final: 0.8683 (mtmm) REVERT: A 274 ARG cc_start: 0.8573 (ttm-80) cc_final: 0.8279 (ttm-80) REVERT: A 286 ASP cc_start: 0.8797 (m-30) cc_final: 0.8381 (m-30) REVERT: A 334 LYS cc_start: 0.9304 (OUTLIER) cc_final: 0.8779 (ptpt) REVERT: A 350 ARG cc_start: 0.9483 (mtp85) cc_final: 0.8647 (mtp85) REVERT: A 384 GLU cc_start: 0.9083 (OUTLIER) cc_final: 0.8077 (pm20) REVERT: A 406 ASP cc_start: 0.8445 (m-30) cc_final: 0.8118 (t0) REVERT: A 444 ASP cc_start: 0.8412 (t70) cc_final: 0.7805 (t70) REVERT: A 446 ARG cc_start: 0.8730 (mtp85) cc_final: 0.8499 (mmm160) REVERT: A 684 TYR cc_start: 0.8399 (OUTLIER) cc_final: 0.7633 (t80) REVERT: B 31 GLU cc_start: 0.8944 (mp0) cc_final: 0.8435 (mp0) REVERT: B 52 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.8838 (tptt) REVERT: B 56 ASP cc_start: 0.9056 (m-30) cc_final: 0.8614 (m-30) REVERT: B 75 GLU cc_start: 0.8512 (mp0) cc_final: 0.8235 (mp0) REVERT: B 79 GLU cc_start: 0.8706 (mm-30) cc_final: 0.8406 (mm-30) REVERT: B 150 GLN cc_start: 0.9199 (tp-100) cc_final: 0.8886 (tp-100) REVERT: B 184 ARG cc_start: 0.9225 (tpp-160) cc_final: 0.8962 (tpp80) REVERT: B 263 ASP cc_start: 0.8999 (m-30) cc_final: 0.8612 (m-30) REVERT: B 274 ARG cc_start: 0.8063 (OUTLIER) cc_final: 0.6892 (ptp-170) REVERT: B 276 LYS cc_start: 0.9217 (OUTLIER) cc_final: 0.8788 (mmtt) REVERT: B 320 ASN cc_start: 0.8536 (m-40) cc_final: 0.8214 (m-40) REVERT: B 474 GLN cc_start: 0.9044 (mt0) cc_final: 0.8655 (mt0) REVERT: B 493 MET cc_start: 0.9578 (tmm) cc_final: 0.9340 (tmm) REVERT: B 586 TYR cc_start: 0.9282 (m-80) cc_final: 0.9025 (m-80) REVERT: B 588 GLN cc_start: 0.9212 (mm-40) cc_final: 0.8868 (mm-40) REVERT: B 628 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8357 (mt-10) REVERT: B 681 THR cc_start: 0.9302 (p) cc_final: 0.9086 (p) REVERT: B 686 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8287 (ttm-80) REVERT: C 21 PHE cc_start: 0.8612 (m-80) cc_final: 0.8354 (m-80) REVERT: C 67 THR cc_start: 0.7386 (t) cc_final: 0.7073 (p) REVERT: C 68 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8216 (mt-10) REVERT: C 93 MET cc_start: 0.8224 (mtt) cc_final: 0.7810 (mtt) REVERT: C 174 TYR cc_start: 0.7543 (OUTLIER) cc_final: 0.7258 (t80) REVERT: C 179 TYR cc_start: 0.7854 (t80) cc_final: 0.7470 (t80) REVERT: C 185 MET cc_start: 0.1651 (pmm) cc_final: 0.0906 (ptp) REVERT: C 203 VAL cc_start: 0.7907 (t) cc_final: 0.7611 (t) REVERT: C 211 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8230 (pt0) REVERT: C 212 ILE cc_start: 0.8047 (mm) cc_final: 0.7724 (mm) REVERT: C 241 GLU cc_start: 0.8946 (pt0) cc_final: 0.8505 (pm20) REVERT: C 270 ASN cc_start: 0.8099 (m-40) cc_final: 0.7847 (t0) REVERT: D 44 TRP cc_start: 0.7450 (t-100) cc_final: 0.7233 (t-100) REVERT: D 95 MET cc_start: 0.8569 (tmm) cc_final: 0.8317 (tmm) REVERT: D 124 TRP cc_start: 0.8919 (t60) cc_final: 0.8692 (t-100) REVERT: D 150 GLU cc_start: 0.5424 (tp30) cc_final: 0.4919 (mm-30) REVERT: D 242 TYR cc_start: 0.7952 (t80) cc_final: 0.7611 (t80) REVERT: D 282 ILE cc_start: 0.7635 (OUTLIER) cc_final: 0.7429 (mm) outliers start: 48 outliers final: 20 residues processed: 496 average time/residue: 0.1250 time to fit residues: 93.2288 Evaluate side-chains 457 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 428 time to evaluate : 0.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 LYS Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 684 TYR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 410 ASN Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 20 MET Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 76 ILE Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 92 optimal weight: 4.9990 chunk 14 optimal weight: 3.9990 chunk 23 optimal weight: 0.5980 chunk 4 optimal weight: 3.9990 chunk 82 optimal weight: 1.9990 chunk 125 optimal weight: 0.8980 chunk 72 optimal weight: 7.9990 chunk 84 optimal weight: 2.9990 chunk 86 optimal weight: 0.6980 chunk 22 optimal weight: 0.5980 chunk 42 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 418 ASN ** A 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 62 GLN ** B 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 132 GLN C 263 ASN D 80 HIS ** D 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.157033 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.098827 restraints weight = 25448.897| |-----------------------------------------------------------------------------| r_work (start): 0.2977 rms_B_bonded: 2.88 r_work: 0.2811 rms_B_bonded: 3.29 restraints_weight: 0.5000 r_work (final): 0.2811 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2813 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2813 r_free = 0.2813 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2813 r_free = 0.2813 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2813 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.5267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 16299 Z= 0.133 Angle : 0.591 12.344 22004 Z= 0.309 Chirality : 0.042 0.217 2348 Planarity : 0.003 0.056 2812 Dihedral : 8.429 156.383 2216 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 11.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Rotamer: Outliers : 2.74 % Allowed : 21.76 % Favored : 75.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.25 (0.19), residues: 1928 helix: 1.31 (0.15), residues: 1142 sheet: -0.29 (0.40), residues: 152 loop : 0.46 (0.24), residues: 634 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG C 225 TYR 0.026 0.001 TYR D 162 PHE 0.019 0.002 PHE C 172 TRP 0.009 0.001 TRP A 9 HIS 0.004 0.001 HIS B 438 Details of bonding type rmsd covalent geometry : bond 0.00294 (16298) covalent geometry : angle 0.59096 (22004) hydrogen bonds : bond 0.03752 ( 896) hydrogen bonds : angle 4.97513 ( 2616) Misc. bond : bond 0.00146 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 521 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 474 time to evaluate : 0.656 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8632 (m90) cc_final: 0.8417 (m-70) REVERT: A 104 TYR cc_start: 0.9323 (m-80) cc_final: 0.8921 (m-80) REVERT: A 178 SER cc_start: 0.9329 (OUTLIER) cc_final: 0.8960 (p) REVERT: A 266 LYS cc_start: 0.9004 (mtmm) cc_final: 0.8745 (mtmm) REVERT: A 274 ARG cc_start: 0.8576 (ttm-80) cc_final: 0.8177 (ttm-80) REVERT: A 286 ASP cc_start: 0.8782 (m-30) cc_final: 0.8378 (m-30) REVERT: A 334 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.8714 (ptpt) REVERT: A 350 ARG cc_start: 0.9433 (mtp85) cc_final: 0.8586 (mtp85) REVERT: A 384 GLU cc_start: 0.9077 (OUTLIER) cc_final: 0.8040 (pm20) REVERT: A 444 ASP cc_start: 0.8372 (t70) cc_final: 0.7789 (t70) REVERT: A 446 ARG cc_start: 0.8790 (mtp85) cc_final: 0.8540 (mmm160) REVERT: A 659 LYS cc_start: 0.8772 (pttp) cc_final: 0.8424 (pptt) REVERT: B 31 GLU cc_start: 0.8893 (mp0) cc_final: 0.8361 (pm20) REVERT: B 52 LYS cc_start: 0.9428 (OUTLIER) cc_final: 0.8847 (tptt) REVERT: B 56 ASP cc_start: 0.8993 (m-30) cc_final: 0.8531 (m-30) REVERT: B 75 GLU cc_start: 0.8500 (mp0) cc_final: 0.8232 (mp0) REVERT: B 79 GLU cc_start: 0.8692 (mm-30) cc_final: 0.8400 (mm-30) REVERT: B 184 ARG cc_start: 0.9259 (tpp-160) cc_final: 0.8971 (tpp80) REVERT: B 263 ASP cc_start: 0.8958 (m-30) cc_final: 0.8547 (m-30) REVERT: B 274 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.6990 (ptp-170) REVERT: B 276 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8794 (mmtt) REVERT: B 320 ASN cc_start: 0.8563 (m-40) cc_final: 0.8284 (m-40) REVERT: B 359 MET cc_start: 0.9425 (ttp) cc_final: 0.9158 (tmm) REVERT: B 493 MET cc_start: 0.9551 (tmm) cc_final: 0.9319 (tmm) REVERT: B 570 MET cc_start: 0.9081 (mtp) cc_final: 0.8765 (tpp) REVERT: B 589 SER cc_start: 0.9665 (t) cc_final: 0.9302 (p) REVERT: B 628 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8373 (mt-10) REVERT: B 681 THR cc_start: 0.9253 (p) cc_final: 0.9044 (p) REVERT: B 686 ARG cc_start: 0.8657 (mmm-85) cc_final: 0.8297 (ttm-80) REVERT: C 67 THR cc_start: 0.7459 (t) cc_final: 0.7187 (p) REVERT: C 68 GLU cc_start: 0.8388 (mm-30) cc_final: 0.8144 (mt-10) REVERT: C 93 MET cc_start: 0.8244 (mtt) cc_final: 0.7957 (mtt) REVERT: C 95 MET cc_start: 0.7853 (tmm) cc_final: 0.7545 (tmm) REVERT: C 109 PHE cc_start: 0.8291 (m-10) cc_final: 0.7859 (m-10) REVERT: C 149 ASP cc_start: 0.8231 (t70) cc_final: 0.8010 (p0) REVERT: C 157 MET cc_start: 0.9117 (mtp) cc_final: 0.8908 (ptp) REVERT: C 174 TYR cc_start: 0.7414 (OUTLIER) cc_final: 0.7092 (t80) REVERT: C 241 GLU cc_start: 0.9070 (pt0) cc_final: 0.8653 (pm20) REVERT: C 269 MET cc_start: 0.8769 (ptt) cc_final: 0.8381 (ppp) REVERT: D 95 MET cc_start: 0.8639 (tmm) cc_final: 0.8353 (tmm) REVERT: D 124 TRP cc_start: 0.8849 (t60) cc_final: 0.8598 (t-100) REVERT: D 150 GLU cc_start: 0.5704 (tp30) cc_final: 0.5103 (mm-30) REVERT: D 242 TYR cc_start: 0.7906 (t80) cc_final: 0.7589 (t80) REVERT: D 282 ILE cc_start: 0.7517 (OUTLIER) cc_final: 0.7302 (mm) outliers start: 47 outliers final: 22 residues processed: 499 average time/residue: 0.1291 time to fit residues: 97.2819 Evaluate side-chains 470 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 440 time to evaluate : 0.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain B residue 145 ILE Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 20 MET Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 76 ILE Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 250 VAL Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 196 ARG Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 2 optimal weight: 5.9990 chunk 165 optimal weight: 1.9990 chunk 32 optimal weight: 0.9980 chunk 3 optimal weight: 0.7980 chunk 11 optimal weight: 0.7980 chunk 60 optimal weight: 0.7980 chunk 147 optimal weight: 7.9990 chunk 21 optimal weight: 3.9990 chunk 46 optimal weight: 1.9990 chunk 23 optimal weight: 3.9990 chunk 100 optimal weight: 2.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN B 361 GLN ** B 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 25 ASN D 80 HIS ** D 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.156129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.098700 restraints weight = 25358.664| |-----------------------------------------------------------------------------| r_work (start): 0.2967 rms_B_bonded: 2.88 r_work: 0.2803 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.2803 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2809 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2809 r_free = 0.2809 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2809 r_free = 0.2809 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2809 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.5427 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 16299 Z= 0.153 Angle : 0.601 11.852 22004 Z= 0.313 Chirality : 0.043 0.206 2348 Planarity : 0.004 0.053 2812 Dihedral : 8.322 154.923 2216 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 11.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 2.68 % Allowed : 22.40 % Favored : 74.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.24 (0.19), residues: 1928 helix: 1.30 (0.15), residues: 1141 sheet: -0.26 (0.40), residues: 152 loop : 0.45 (0.24), residues: 635 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 225 TYR 0.032 0.002 TYR C 236 PHE 0.018 0.002 PHE A 492 TRP 0.015 0.001 TRP D 44 HIS 0.004 0.001 HIS A 438 Details of bonding type rmsd covalent geometry : bond 0.00342 (16298) covalent geometry : angle 0.60109 (22004) hydrogen bonds : bond 0.03732 ( 896) hydrogen bonds : angle 4.97014 ( 2616) Misc. bond : bond 0.00166 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 503 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 457 time to evaluate : 0.664 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 HIS cc_start: 0.8640 (m90) cc_final: 0.8436 (m-70) REVERT: A 104 TYR cc_start: 0.9372 (m-80) cc_final: 0.8997 (m-80) REVERT: A 178 SER cc_start: 0.9305 (OUTLIER) cc_final: 0.9010 (p) REVERT: A 274 ARG cc_start: 0.8583 (ttm-80) cc_final: 0.8340 (ttm-80) REVERT: A 286 ASP cc_start: 0.8779 (m-30) cc_final: 0.8382 (m-30) REVERT: A 334 LYS cc_start: 0.9284 (OUTLIER) cc_final: 0.8686 (ptpt) REVERT: A 350 ARG cc_start: 0.9419 (mtp85) cc_final: 0.8566 (mtp85) REVERT: A 406 ASP cc_start: 0.8321 (m-30) cc_final: 0.7934 (t0) REVERT: A 420 MET cc_start: 0.9324 (mmm) cc_final: 0.9109 (mmp) REVERT: A 444 ASP cc_start: 0.8307 (t70) cc_final: 0.7697 (t70) REVERT: A 446 ARG cc_start: 0.8766 (mtp85) cc_final: 0.8508 (mmm160) REVERT: B 31 GLU cc_start: 0.8951 (mp0) cc_final: 0.8437 (mp0) REVERT: B 75 GLU cc_start: 0.8513 (mp0) cc_final: 0.8240 (mp0) REVERT: B 79 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8413 (mm-30) REVERT: B 184 ARG cc_start: 0.9237 (tpp-160) cc_final: 0.8939 (tpp80) REVERT: B 263 ASP cc_start: 0.8993 (m-30) cc_final: 0.8593 (m-30) REVERT: B 274 ARG cc_start: 0.8124 (OUTLIER) cc_final: 0.7002 (ptp-170) REVERT: B 276 LYS cc_start: 0.9198 (OUTLIER) cc_final: 0.8786 (mmtt) REVERT: B 320 ASN cc_start: 0.8583 (m-40) cc_final: 0.8273 (m-40) REVERT: B 359 MET cc_start: 0.9440 (ttp) cc_final: 0.9177 (tmm) REVERT: B 361 GLN cc_start: 0.9258 (OUTLIER) cc_final: 0.8596 (tt0) REVERT: B 493 MET cc_start: 0.9545 (tmm) cc_final: 0.9288 (tmm) REVERT: B 570 MET cc_start: 0.9129 (mtp) cc_final: 0.8800 (tpp) REVERT: B 586 TYR cc_start: 0.9226 (m-80) cc_final: 0.8973 (m-80) REVERT: B 589 SER cc_start: 0.9662 (t) cc_final: 0.9277 (p) REVERT: B 602 GLU cc_start: 0.8807 (tt0) cc_final: 0.8329 (tt0) REVERT: B 628 GLU cc_start: 0.8622 (mt-10) cc_final: 0.8418 (mt-10) REVERT: B 681 THR cc_start: 0.9289 (p) cc_final: 0.9075 (p) REVERT: B 686 ARG cc_start: 0.8669 (mmm-85) cc_final: 0.8302 (ttm-80) REVERT: C 67 THR cc_start: 0.7605 (t) cc_final: 0.7261 (p) REVERT: C 68 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8186 (pt0) REVERT: C 93 MET cc_start: 0.8290 (mtt) cc_final: 0.7920 (mtt) REVERT: C 109 PHE cc_start: 0.8211 (m-10) cc_final: 0.7776 (m-10) REVERT: C 174 TYR cc_start: 0.7445 (OUTLIER) cc_final: 0.7052 (t80) REVERT: C 269 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8649 (ptt) REVERT: C 270 ASN cc_start: 0.8240 (m-40) cc_final: 0.7983 (t0) REVERT: D 150 GLU cc_start: 0.5809 (tp30) cc_final: 0.5382 (mm-30) REVERT: D 242 TYR cc_start: 0.7871 (t80) cc_final: 0.7640 (t80) REVERT: D 282 ILE cc_start: 0.7528 (OUTLIER) cc_final: 0.7298 (mm) outliers start: 46 outliers final: 30 residues processed: 479 average time/residue: 0.1230 time to fit residues: 88.8891 Evaluate side-chains 465 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 427 time to evaluate : 0.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 SER Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 425 ILE Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 145 ILE Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 180 ASN Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 361 GLN Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 598 MET Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 20 MET Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 269 MET Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain D residue 90 LEU Chi-restraints excluded: chain D residue 161 VAL Chi-restraints excluded: chain D residue 196 ARG Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 138 optimal weight: 7.9990 chunk 8 optimal weight: 3.9990 chunk 28 optimal weight: 4.9990 chunk 68 optimal weight: 6.9990 chunk 55 optimal weight: 3.9990 chunk 184 optimal weight: 5.9990 chunk 167 optimal weight: 0.2980 chunk 154 optimal weight: 9.9990 chunk 174 optimal weight: 8.9990 chunk 71 optimal weight: 3.9990 chunk 122 optimal weight: 0.0970 overall best weight: 2.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 410 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 668 ASN B 150 GLN B 232 ASN ** B 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 80 HIS ** D 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.152776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2957 r_free = 0.2957 target = 0.094723 restraints weight = 25753.061| |-----------------------------------------------------------------------------| r_work (start): 0.2902 rms_B_bonded: 2.87 r_work: 0.2743 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work (final): 0.2743 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2743 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2743 r_free = 0.2743 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2743 r_free = 0.2743 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2743 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.5509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 16299 Z= 0.253 Angle : 0.646 11.596 22004 Z= 0.338 Chirality : 0.045 0.206 2348 Planarity : 0.004 0.052 2812 Dihedral : 8.604 158.608 2216 Min Nonbonded Distance : 1.817 Molprobity Statistics. All-atom Clashscore : 11.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 2.80 % Allowed : 21.88 % Favored : 75.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.18 (0.19), residues: 1928 helix: 1.27 (0.15), residues: 1137 sheet: -0.31 (0.40), residues: 152 loop : 0.38 (0.24), residues: 639 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG B 350 TYR 0.026 0.002 TYR C 179 PHE 0.021 0.002 PHE A 492 TRP 0.011 0.002 TRP D 44 HIS 0.005 0.001 HIS A 438 Details of bonding type rmsd covalent geometry : bond 0.00573 (16298) covalent geometry : angle 0.64600 (22004) hydrogen bonds : bond 0.03900 ( 896) hydrogen bonds : angle 5.05324 ( 2616) Misc. bond : bond 0.00296 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 483 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 435 time to evaluate : 0.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8726 (tppt) cc_final: 0.8499 (tppt) REVERT: A 49 HIS cc_start: 0.8656 (m90) cc_final: 0.8382 (m-70) REVERT: A 178 SER cc_start: 0.9292 (OUTLIER) cc_final: 0.8972 (p) REVERT: A 228 LYS cc_start: 0.9315 (mtpt) cc_final: 0.9018 (mtpp) REVERT: A 266 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8770 (mtmm) REVERT: A 274 ARG cc_start: 0.8546 (ttm-80) cc_final: 0.8127 (ttm-80) REVERT: A 286 ASP cc_start: 0.8795 (m-30) cc_final: 0.8406 (m-30) REVERT: A 334 LYS cc_start: 0.9318 (OUTLIER) cc_final: 0.8773 (ptpt) REVERT: A 338 ASN cc_start: 0.9371 (t0) cc_final: 0.9049 (t0) REVERT: A 406 ASP cc_start: 0.8409 (m-30) cc_final: 0.8014 (t0) REVERT: A 684 TYR cc_start: 0.8422 (OUTLIER) cc_final: 0.7535 (t80) REVERT: B 31 GLU cc_start: 0.8978 (mp0) cc_final: 0.8464 (mp0) REVERT: B 75 GLU cc_start: 0.8507 (mp0) cc_final: 0.8125 (mp0) REVERT: B 79 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8400 (mm-30) REVERT: B 148 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8482 (mt-10) REVERT: B 150 GLN cc_start: 0.8975 (tp-100) cc_final: 0.8773 (tp-100) REVERT: B 274 ARG cc_start: 0.8163 (OUTLIER) cc_final: 0.7104 (ptp-170) REVERT: B 276 LYS cc_start: 0.9238 (OUTLIER) cc_final: 0.8830 (mmtt) REVERT: B 493 MET cc_start: 0.9594 (tmm) cc_final: 0.9245 (tmm) REVERT: B 586 TYR cc_start: 0.9272 (m-80) cc_final: 0.9068 (m-80) REVERT: B 589 SER cc_start: 0.9618 (t) cc_final: 0.9331 (p) REVERT: B 681 THR cc_start: 0.9431 (p) cc_final: 0.9216 (p) REVERT: B 686 ARG cc_start: 0.8662 (mmm-85) cc_final: 0.8257 (ttm-80) REVERT: C 17 PHE cc_start: 0.8484 (p90) cc_final: 0.8162 (p90) REVERT: C 68 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8280 (pt0) REVERT: C 93 MET cc_start: 0.8362 (mtt) cc_final: 0.7908 (mtt) REVERT: C 154 PHE cc_start: 0.8846 (t80) cc_final: 0.8414 (m-80) REVERT: C 174 TYR cc_start: 0.7580 (OUTLIER) cc_final: 0.7163 (t80) REVERT: C 270 ASN cc_start: 0.8407 (m-40) cc_final: 0.8186 (t0) REVERT: D 68 GLU cc_start: 0.6742 (tt0) cc_final: 0.6440 (mm-30) REVERT: D 150 GLU cc_start: 0.5812 (tp30) cc_final: 0.5265 (mm-30) REVERT: D 282 ILE cc_start: 0.7592 (OUTLIER) cc_final: 0.7279 (mm) outliers start: 48 outliers final: 31 residues processed: 458 average time/residue: 0.1034 time to fit residues: 71.3936 Evaluate side-chains 454 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 416 time to evaluate : 0.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 SER Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 499 SER Chi-restraints excluded: chain A residue 684 TYR Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 180 ASN Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 598 MET Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain B residue 684 TYR Chi-restraints excluded: chain B residue 687 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 166 PHE Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 230 ASP Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain D residue 90 LEU Chi-restraints excluded: chain D residue 161 VAL Chi-restraints excluded: chain D residue 196 ARG Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 74 optimal weight: 2.9990 chunk 63 optimal weight: 0.7980 chunk 143 optimal weight: 5.9990 chunk 28 optimal weight: 0.9980 chunk 113 optimal weight: 0.9990 chunk 45 optimal weight: 4.9990 chunk 50 optimal weight: 0.7980 chunk 107 optimal weight: 2.9990 chunk 76 optimal weight: 0.9990 chunk 68 optimal weight: 6.9990 chunk 12 optimal weight: 0.4980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 668 ASN B 232 ASN B 320 ASN B 361 GLN ** B 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 214 ASN ** D 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 80 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3836 r_free = 0.3836 target = 0.156848 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.099699 restraints weight = 25453.933| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 2.88 r_work: 0.2820 rms_B_bonded: 3.24 restraints_weight: 0.5000 r_work (final): 0.2820 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2821 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2821 r_free = 0.2821 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2821 r_free = 0.2821 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2821 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8175 moved from start: 0.5704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 16299 Z= 0.141 Angle : 0.619 12.644 22004 Z= 0.324 Chirality : 0.044 0.262 2348 Planarity : 0.004 0.050 2812 Dihedral : 8.363 154.159 2216 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 2.22 % Allowed : 23.57 % Favored : 74.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.13 (0.19), residues: 1928 helix: 1.25 (0.15), residues: 1146 sheet: -0.28 (0.41), residues: 152 loop : 0.29 (0.24), residues: 630 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG C 225 TYR 0.026 0.001 TYR C 179 PHE 0.053 0.002 PHE D 227 TRP 0.032 0.002 TRP D 124 HIS 0.004 0.001 HIS B 438 Details of bonding type rmsd covalent geometry : bond 0.00316 (16298) covalent geometry : angle 0.61881 (22004) hydrogen bonds : bond 0.03738 ( 896) hydrogen bonds : angle 4.99610 ( 2616) Misc. bond : bond 0.00047 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 498 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 460 time to evaluate : 0.511 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 TYR cc_start: 0.9334 (m-80) cc_final: 0.8945 (m-80) REVERT: A 178 SER cc_start: 0.9305 (OUTLIER) cc_final: 0.9020 (p) REVERT: A 184 ARG cc_start: 0.9226 (tpp-160) cc_final: 0.8954 (tpp-160) REVERT: A 266 LYS cc_start: 0.8967 (mtmm) cc_final: 0.8718 (mtmm) REVERT: A 274 ARG cc_start: 0.8525 (ttm-80) cc_final: 0.8189 (ttm-80) REVERT: A 286 ASP cc_start: 0.8758 (m-30) cc_final: 0.8365 (m-30) REVERT: A 334 LYS cc_start: 0.9276 (OUTLIER) cc_final: 0.8631 (ptpt) REVERT: A 338 ASN cc_start: 0.9362 (t0) cc_final: 0.9024 (t0) REVERT: A 406 ASP cc_start: 0.8285 (m-30) cc_final: 0.7892 (t0) REVERT: A 659 LYS cc_start: 0.8830 (pptt) cc_final: 0.8450 (pptt) REVERT: A 662 MET cc_start: 0.8629 (mtm) cc_final: 0.8347 (mtp) REVERT: B 31 GLU cc_start: 0.8935 (mp0) cc_final: 0.8452 (mp0) REVERT: B 56 ASP cc_start: 0.9003 (m-30) cc_final: 0.8601 (m-30) REVERT: B 75 GLU cc_start: 0.8487 (mp0) cc_final: 0.8124 (mp0) REVERT: B 79 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8392 (mm-30) REVERT: B 184 ARG cc_start: 0.9261 (tpp-160) cc_final: 0.8961 (tpp80) REVERT: B 263 ASP cc_start: 0.8959 (m-30) cc_final: 0.8541 (m-30) REVERT: B 274 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7140 (ptp-170) REVERT: B 276 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.8798 (mmtt) REVERT: B 296 LYS cc_start: 0.8875 (mmmt) cc_final: 0.8624 (mmmt) REVERT: B 320 ASN cc_start: 0.8499 (m-40) cc_final: 0.8232 (m-40) REVERT: B 359 MET cc_start: 0.9426 (ttp) cc_final: 0.9114 (tmm) REVERT: B 361 GLN cc_start: 0.9279 (OUTLIER) cc_final: 0.8733 (tt0) REVERT: B 570 MET cc_start: 0.9065 (mtp) cc_final: 0.8755 (tpp) REVERT: B 589 SER cc_start: 0.9628 (t) cc_final: 0.9352 (p) REVERT: B 628 GLU cc_start: 0.8626 (mt-10) cc_final: 0.8425 (mt-10) REVERT: B 681 THR cc_start: 0.9234 (p) cc_final: 0.9012 (p) REVERT: B 686 ARG cc_start: 0.8654 (mmm-85) cc_final: 0.8245 (ttm-80) REVERT: C 17 PHE cc_start: 0.8477 (p90) cc_final: 0.8193 (p90) REVERT: C 28 GLN cc_start: 0.8927 (mm-40) cc_final: 0.8703 (mp10) REVERT: C 68 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8269 (pt0) REVERT: C 93 MET cc_start: 0.8657 (mtt) cc_final: 0.8199 (mtt) REVERT: C 118 ILE cc_start: 0.9214 (mm) cc_final: 0.8985 (pt) REVERT: C 137 MET cc_start: 0.6210 (mtt) cc_final: 0.5821 (mpp) REVERT: C 174 TYR cc_start: 0.7440 (OUTLIER) cc_final: 0.7072 (t80) REVERT: C 230 ASP cc_start: 0.8986 (t70) cc_final: 0.8462 (m-30) REVERT: C 269 MET cc_start: 0.8865 (ptt) cc_final: 0.8452 (ptp) REVERT: C 277 PHE cc_start: 0.1415 (m-10) cc_final: 0.1176 (m-10) REVERT: D 68 GLU cc_start: 0.6706 (tt0) cc_final: 0.6429 (mm-30) REVERT: D 95 MET cc_start: 0.8501 (tmm) cc_final: 0.8068 (tmm) REVERT: D 150 GLU cc_start: 0.5980 (tp30) cc_final: 0.5528 (mm-30) REVERT: D 215 LYS cc_start: 0.7427 (mmtm) cc_final: 0.7215 (mmmt) REVERT: D 282 ILE cc_start: 0.7558 (OUTLIER) cc_final: 0.7262 (mm) outliers start: 38 outliers final: 27 residues processed: 480 average time/residue: 0.1019 time to fit residues: 73.5768 Evaluate side-chains 464 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 430 time to evaluate : 0.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 231 ASP Chi-restraints excluded: chain A residue 334 LYS Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 180 ASN Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 361 GLN Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 598 MET Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain B residue 687 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 316 LYS Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 90 LEU Chi-restraints excluded: chain D residue 161 VAL Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 51 optimal weight: 0.9980 chunk 130 optimal weight: 0.9990 chunk 191 optimal weight: 3.9990 chunk 49 optimal weight: 2.9990 chunk 64 optimal weight: 0.5980 chunk 12 optimal weight: 0.8980 chunk 174 optimal weight: 10.0000 chunk 57 optimal weight: 0.9980 chunk 121 optimal weight: 0.0770 chunk 62 optimal weight: 3.9990 chunk 68 optimal weight: 7.9990 overall best weight: 0.7138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN D 80 HIS ** D 91 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 = 0.3842 r_free = 0.3842 target = 0.157460 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.100674 restraints weight = 25452.273| |-----------------------------------------------------------------------------| r_work (start): 0.2997 rms_B_bonded: 2.89 r_work: 0.2831 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2836 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2836 r_free = 0.2836 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2836 r_free = 0.2836 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2836 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8170 moved from start: 0.5838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 16299 Z= 0.139 Angle : 0.648 13.932 22004 Z= 0.337 Chirality : 0.044 0.268 2348 Planarity : 0.004 0.048 2812 Dihedral : 8.239 151.661 2216 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 12.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 2.16 % Allowed : 23.22 % Favored : 74.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.18 (0.19), residues: 1928 helix: 1.29 (0.15), residues: 1132 sheet: -0.31 (0.40), residues: 152 loop : 0.35 (0.24), residues: 644 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 225 TYR 0.026 0.001 TYR C 179 PHE 0.039 0.002 PHE D 172 TRP 0.026 0.002 TRP D 124 HIS 0.004 0.001 HIS A 438 Details of bonding type rmsd covalent geometry : bond 0.00313 (16298) covalent geometry : angle 0.64831 (22004) hydrogen bonds : bond 0.03755 ( 896) hydrogen bonds : angle 5.03774 ( 2616) Misc. bond : bond 0.00149 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3856 Ramachandran restraints generated. 1928 Oldfield, 0 Emsley, 1928 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 496 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 459 time to evaluate : 0.424 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 TYR cc_start: 0.9299 (m-80) cc_final: 0.9051 (m-80) REVERT: A 178 SER cc_start: 0.9270 (OUTLIER) cc_final: 0.8990 (p) REVERT: A 184 ARG cc_start: 0.9213 (tpp-160) cc_final: 0.8949 (tpp-160) REVERT: A 266 LYS cc_start: 0.8885 (mtmm) cc_final: 0.8575 (mtmm) REVERT: A 274 ARG cc_start: 0.8543 (ttm-80) cc_final: 0.8188 (ttm-80) REVERT: A 286 ASP cc_start: 0.8758 (m-30) cc_final: 0.8366 (m-30) REVERT: A 338 ASN cc_start: 0.9357 (t0) cc_final: 0.9023 (t0) REVERT: A 384 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.7935 (pm20) REVERT: A 406 ASP cc_start: 0.8266 (m-30) cc_final: 0.7859 (t0) REVERT: A 659 LYS cc_start: 0.8766 (pptt) cc_final: 0.8367 (pptt) REVERT: A 662 MET cc_start: 0.8621 (mtm) cc_final: 0.8322 (mtp) REVERT: B 31 GLU cc_start: 0.8941 (mp0) cc_final: 0.8435 (mp0) REVERT: B 75 GLU cc_start: 0.8505 (mp0) cc_final: 0.8139 (mp0) REVERT: B 79 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8384 (mm-30) REVERT: B 263 ASP cc_start: 0.9000 (m-30) cc_final: 0.8578 (m-30) REVERT: B 274 ARG cc_start: 0.8121 (OUTLIER) cc_final: 0.7103 (ptp-170) REVERT: B 276 LYS cc_start: 0.9185 (OUTLIER) cc_final: 0.8756 (mmtt) REVERT: B 296 LYS cc_start: 0.8868 (mmmt) cc_final: 0.8601 (mmmt) REVERT: B 320 ASN cc_start: 0.8527 (m-40) cc_final: 0.8286 (m-40) REVERT: B 359 MET cc_start: 0.9395 (ttp) cc_final: 0.9095 (tmm) REVERT: B 570 MET cc_start: 0.9088 (mtp) cc_final: 0.8777 (tpp) REVERT: B 589 SER cc_start: 0.9615 (t) cc_final: 0.9349 (p) REVERT: B 628 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8401 (mt-10) REVERT: B 686 ARG cc_start: 0.8659 (mmm-85) cc_final: 0.8281 (ttm-80) REVERT: C 17 PHE cc_start: 0.8544 (p90) cc_final: 0.8223 (p90) REVERT: C 68 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8250 (pt0) REVERT: C 93 MET cc_start: 0.8558 (mtt) cc_final: 0.8251 (mtt) REVERT: C 118 ILE cc_start: 0.9206 (mm) cc_final: 0.8981 (pt) REVERT: C 137 MET cc_start: 0.6360 (mtt) cc_final: 0.5975 (mpp) REVERT: C 174 TYR cc_start: 0.7486 (OUTLIER) cc_final: 0.7129 (t80) REVERT: C 230 ASP cc_start: 0.9027 (t70) cc_final: 0.8518 (m-30) REVERT: C 269 MET cc_start: 0.8629 (ptt) cc_final: 0.8358 (ptp) REVERT: C 270 ASN cc_start: 0.8236 (t0) cc_final: 0.8008 (t0) REVERT: C 273 PHE cc_start: 0.5331 (m-80) cc_final: 0.5043 (m-80) REVERT: D 68 GLU cc_start: 0.6768 (tt0) cc_final: 0.6491 (mm-30) REVERT: D 95 MET cc_start: 0.8342 (tmm) cc_final: 0.7887 (tmm) REVERT: D 150 GLU cc_start: 0.5911 (tp30) cc_final: 0.5574 (mm-30) REVERT: D 242 TYR cc_start: 0.8014 (t80) cc_final: 0.7738 (t80) REVERT: D 282 ILE cc_start: 0.7613 (OUTLIER) cc_final: 0.7333 (mm) outliers start: 37 outliers final: 25 residues processed: 478 average time/residue: 0.1141 time to fit residues: 81.6550 Evaluate side-chains 457 residues out of total 1714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 426 time to evaluate : 0.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 SER Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain B residue 155 THR Chi-restraints excluded: chain B residue 180 ASN Chi-restraints excluded: chain B residue 231 ASP Chi-restraints excluded: chain B residue 274 ARG Chi-restraints excluded: chain B residue 276 LYS Chi-restraints excluded: chain B residue 375 LYS Chi-restraints excluded: chain B residue 435 SER Chi-restraints excluded: chain B residue 439 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 598 MET Chi-restraints excluded: chain B residue 661 THR Chi-restraints excluded: chain B residue 687 THR Chi-restraints excluded: chain C residue 18 THR Chi-restraints excluded: chain C residue 55 TYR Chi-restraints excluded: chain C residue 174 TYR Chi-restraints excluded: chain C residue 288 ASN Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 316 LYS Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 90 LEU Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 282 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 97 optimal weight: 0.0670 chunk 123 optimal weight: 3.9990 chunk 151 optimal weight: 20.0000 chunk 162 optimal weight: 30.0000 chunk 146 optimal weight: 8.9990 chunk 96 optimal weight: 4.9990 chunk 16 optimal weight: 0.9980 chunk 147 optimal weight: 7.9990 chunk 120 optimal weight: 2.9990 chunk 135 optimal weight: 0.8980 chunk 80 optimal weight: 0.9990 overall best weight: 1.1922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN ** C 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 80 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.156587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.100167 restraints weight = 25524.745| |-----------------------------------------------------------------------------| r_work (start): 0.2988 rms_B_bonded: 2.85 r_work: 0.2821 rms_B_bonded: 3.22 restraints_weight: 0.5000 r_work (final): 0.2821 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2828 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2828 r_free = 0.2828 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2828 r_free = 0.2828 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2828 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.5905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 16299 Z= 0.165 Angle : 0.673 13.789 22004 Z= 0.347 Chirality : 0.045 0.352 2348 Planarity : 0.004 0.050 2812 Dihedral : 8.242 152.116 2216 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 1.87 % Allowed : 23.69 % Favored : 74.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.17 % 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 aren not related in a simple way. whole: 1.05 (0.19), residues: 1928 helix: 1.21 (0.15), residues: 1144 sheet: -0.32 (0.40), residues: 152 loop : 0.23 (0.24), residues: 632 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 225 TYR 0.025 0.001 TYR C 179 PHE 0.045 0.002 PHE D 172 TRP 0.036 0.002 TRP D 44 HIS 0.004 0.001 HIS A 49 Details of bonding type rmsd covalent geometry : bond 0.00376 (16298) covalent geometry : angle 0.67339 (22004) hydrogen bonds : bond 0.03781 ( 896) hydrogen bonds : angle 5.07584 ( 2616) Misc. bond : bond 0.00122 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4162.54 seconds wall clock time: 72 minutes 14.93 seconds (4334.93 seconds total)