Starting phenix.real_space_refine on Sat Aug 23 18:28:36 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.cif Found real_map, /net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.91 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.map" model { file = "/net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8oze_17306/08_2025/8oze_17306.cif" } resolution = 2.91 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= 0.034 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 502 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 74 5.49 5 S 40 5.16 5 C 8420 2.51 5 N 2244 2.21 5 O 2656 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 14 residue(s): 0.01s 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: 13434 Number of models: 1 Model: "" Number of chains: 4 Chain: "N" Number of atoms: 435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 435 Classifications: {'RNA': 20} Modifications used: {'p5*END': 1, 'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 12, 'rna3p_pyr': 6} Link IDs: {'rna2p': 1, 'rna3p': 18} Chain: "P" Number of atoms: 339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 339 Classifications: {'DNA': 17} Link IDs: {'rna3p': 16} Chain: "E" Number of atoms: 2122 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 2122 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "F" Number of atoms: 3821 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3821 Classifications: {'peptide': 473} Link IDs: {'PTRANS': 24, 'TRANS': 448} Chain breaks: 1 Restraints were copied for chains: A, B, G, H Time building chain proxies: 4.06, per 1000 atoms: 0.30 Number of scatterers: 13434 At special positions: 0 Unit cell: (153.67, 129.47, 84.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 40 16.00 P 74 15.00 O 2656 8.00 N 2244 7.00 C 8420 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.07 Conformation dependent library (CDL) restraints added in 506.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2748 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 14 sheets defined 35.9% alpha, 16.9% beta 21 base pairs and 58 stacking pairs defined. Time for finding SS restraints: 1.48 Creating SS restraints... Processing helix chain 'E' and resid 190 through 194 Processing helix chain 'E' and resid 199 through 203 removed outlier: 3.556A pdb=" N GLU E 202 " --> pdb=" O ASP E 199 " (cutoff:3.500A) Processing helix chain 'E' and resid 227 through 233 removed outlier: 3.590A pdb=" N GLU E 231 " --> pdb=" O PRO E 228 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N THR E 232 " --> pdb=" O LYS E 229 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 238 Processing helix chain 'E' and resid 243 through 249 Processing helix chain 'E' and resid 257 through 280 removed outlier: 3.504A pdb=" N ARG E 263 " --> pdb=" O ALA E 259 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU E 264 " --> pdb=" O GLU E 260 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE E 265 " --> pdb=" O CYS E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 353 through 366 Processing helix chain 'E' and resid 369 through 385 removed outlier: 3.834A pdb=" N LYS E 376 " --> pdb=" O THR E 372 " (cutoff:3.500A) Processing helix chain 'F' and resid 15 through 17 No H-bonds generated for 'chain 'F' and resid 15 through 17' Processing helix chain 'F' and resid 22 through 30 Processing helix chain 'F' and resid 46 through 62 removed outlier: 3.643A pdb=" N ILE F 52 " --> pdb=" O GLN F 48 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS F 62 " --> pdb=" O ASP F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 83 Processing helix chain 'F' and resid 97 through 104 removed outlier: 3.717A pdb=" N PHE F 104 " --> pdb=" O ASP F 100 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 131 removed outlier: 4.123A pdb=" N LYS F 124 " --> pdb=" O LEU F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 144 through 150 removed outlier: 3.568A pdb=" N TYR F 148 " --> pdb=" O PRO F 144 " (cutoff:3.500A) Processing helix chain 'F' and resid 158 through 162 Processing helix chain 'F' and resid 205 through 214 removed outlier: 3.574A pdb=" N LEU F 214 " --> pdb=" O PHE F 210 " (cutoff:3.500A) Processing helix chain 'F' and resid 248 through 264 Processing helix chain 'F' and resid 331 through 351 removed outlier: 3.586A pdb=" N GLN F 349 " --> pdb=" O SER F 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 366 through 377 removed outlier: 3.564A pdb=" N VAL F 376 " --> pdb=" O ALA F 372 " (cutoff:3.500A) Processing helix chain 'F' and resid 427 through 430 Processing helix chain 'F' and resid 451 through 463 Processing helix chain 'F' and resid 477 through 491 Processing helix chain 'F' and resid 502 through 506 removed outlier: 3.592A pdb=" N TYR F 505 " --> pdb=" O ALA F 502 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 194 Processing helix chain 'G' and resid 199 through 203 removed outlier: 3.556A pdb=" N GLU G 202 " --> pdb=" O ASP G 199 " (cutoff:3.500A) Processing helix chain 'G' and resid 227 through 233 removed outlier: 3.590A pdb=" N GLU G 231 " --> pdb=" O PRO G 228 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N THR G 232 " --> pdb=" O LYS G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 234 through 238 Processing helix chain 'G' and resid 243 through 249 Processing helix chain 'G' and resid 257 through 280 removed outlier: 3.504A pdb=" N ARG G 263 " --> pdb=" O ALA G 259 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU G 264 " --> pdb=" O GLU G 260 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE G 265 " --> pdb=" O CYS G 261 " (cutoff:3.500A) Processing helix chain 'G' and resid 353 through 366 Processing helix chain 'G' and resid 369 through 385 removed outlier: 3.834A pdb=" N LYS G 376 " --> pdb=" O THR G 372 " (cutoff:3.500A) Processing helix chain 'H' and resid 15 through 17 No H-bonds generated for 'chain 'H' and resid 15 through 17' Processing helix chain 'H' and resid 22 through 30 Processing helix chain 'H' and resid 46 through 62 removed outlier: 3.642A pdb=" N ILE H 52 " --> pdb=" O GLN H 48 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 83 Processing helix chain 'H' and resid 97 through 104 removed outlier: 3.718A pdb=" N PHE H 104 " --> pdb=" O ASP H 100 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 131 removed outlier: 4.123A pdb=" N LYS H 124 " --> pdb=" O LEU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 144 through 150 removed outlier: 3.567A pdb=" N TYR H 148 " --> pdb=" O PRO H 144 " (cutoff:3.500A) Processing helix chain 'H' and resid 158 through 162 Processing helix chain 'H' and resid 205 through 214 removed outlier: 3.575A pdb=" N LEU H 214 " --> pdb=" O PHE H 210 " (cutoff:3.500A) Processing helix chain 'H' and resid 248 through 264 Processing helix chain 'H' and resid 331 through 351 removed outlier: 3.586A pdb=" N GLN H 349 " --> pdb=" O SER H 345 " (cutoff:3.500A) Processing helix chain 'H' and resid 366 through 377 removed outlier: 3.564A pdb=" N VAL H 376 " --> pdb=" O ALA H 372 " (cutoff:3.500A) Processing helix chain 'H' and resid 427 through 430 Processing helix chain 'H' and resid 451 through 463 Processing helix chain 'H' and resid 477 through 491 Processing helix chain 'H' and resid 502 through 506 removed outlier: 3.592A pdb=" N TYR H 505 " --> pdb=" O ALA H 502 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'E' and resid 169 through 180 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 169 through 180 current: chain 'E' and resid 317 through 328 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 334 through 344 current: chain 'E' and resid 400 through 412 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 2 through 6 current: chain 'F' and resid 297 through 305 removed outlier: 7.400A pdb=" N CYS F 298 " --> pdb=" O GLY F 318 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N GLY F 318 " --> pdb=" O CYS F 298 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA F 300 " --> pdb=" O GLU F 316 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 311 through 321 current: chain 'F' and resid 382 through 389 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 382 through 389 current: chain 'F' and resid 417 through 420 Processing sheet with id=AA2, first strand: chain 'E' and resid 208 through 210 Processing sheet with id=AA3, first strand: chain 'E' and resid 283 through 286 Processing sheet with id=AA4, first strand: chain 'E' and resid 304 through 305 removed outlier: 3.639A pdb=" N PHE E 305 " --> pdb=" O THR E 308 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 19 through 20 Processing sheet with id=AA6, first strand: chain 'F' and resid 92 through 95 removed outlier: 6.346A pdb=" N GLY F 42 " --> pdb=" O PHE F 140 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N ILE F 142 " --> pdb=" O GLY F 42 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ILE F 44 " --> pdb=" O ILE F 142 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N TRP F 139 " --> pdb=" O GLN F 222 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N PHE F 224 " --> pdb=" O TRP F 139 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N VAL F 141 " --> pdb=" O PHE F 224 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'F' and resid 425 through 426 removed outlier: 4.035A pdb=" N THR F 431 " --> pdb=" O VAL F 426 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'G' and resid 169 through 180 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 169 through 180 current: chain 'G' and resid 317 through 328 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 334 through 344 current: chain 'G' and resid 400 through 412 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 2 through 6 current: chain 'H' and resid 297 through 305 removed outlier: 7.400A pdb=" N CYS H 298 " --> pdb=" O GLY H 318 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N GLY H 318 " --> pdb=" O CYS H 298 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA H 300 " --> pdb=" O GLU H 316 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 311 through 321 current: chain 'H' and resid 382 through 389 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 382 through 389 current: chain 'H' and resid 417 through 420 Processing sheet with id=AA9, first strand: chain 'G' and resid 208 through 210 Processing sheet with id=AB1, first strand: chain 'G' and resid 283 through 286 Processing sheet with id=AB2, first strand: chain 'G' and resid 304 through 305 removed outlier: 3.639A pdb=" N PHE G 305 " --> pdb=" O THR G 308 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 18 through 20 removed outlier: 3.557A pdb=" N GLN H 18 " --> pdb=" O PHE H 14 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 92 through 95 removed outlier: 6.346A pdb=" N GLY H 42 " --> pdb=" O PHE H 140 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N ILE H 142 " --> pdb=" O GLY H 42 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ILE H 44 " --> pdb=" O ILE H 142 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N TRP H 139 " --> pdb=" O GLN H 222 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N PHE H 224 " --> pdb=" O TRP H 139 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N VAL H 141 " --> pdb=" O PHE H 224 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 425 through 426 removed outlier: 4.034A pdb=" N THR H 431 " --> pdb=" O VAL H 426 " (cutoff:3.500A) 409 hydrogen bonds defined for protein. 1095 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 52 hydrogen bonds 104 hydrogen bond angles 0 basepair planarities 21 basepair parallelities 58 stacking parallelities Total time for adding SS restraints: 2.04 Time building geometry restraints manager: 1.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2871 1.33 - 1.45: 3531 1.45 - 1.57: 7324 1.57 - 1.69: 144 1.69 - 1.81: 62 Bond restraints: 13932 Sorted by residual: bond pdb=" C ARG H 152 " pdb=" N PRO H 153 " ideal model delta sigma weight residual 1.331 1.350 -0.019 1.27e-02 6.20e+03 2.22e+00 bond pdb=" C ARG F 152 " pdb=" N PRO F 153 " ideal model delta sigma weight residual 1.331 1.350 -0.019 1.27e-02 6.20e+03 2.22e+00 bond pdb=" CB VAL H 317 " pdb=" CG1 VAL H 317 " ideal model delta sigma weight residual 1.521 1.480 0.041 3.30e-02 9.18e+02 1.56e+00 bond pdb=" CB VAL F 317 " pdb=" CG1 VAL F 317 " ideal model delta sigma weight residual 1.521 1.480 0.041 3.30e-02 9.18e+02 1.56e+00 bond pdb=" CG LEU H 490 " pdb=" CD1 LEU H 490 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.41e+00 ... (remaining 13927 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.15: 18295 1.15 - 2.30: 704 2.30 - 3.45: 132 3.45 - 4.61: 29 4.61 - 5.76: 12 Bond angle restraints: 19172 Sorted by residual: angle pdb=" C PHE H 82 " pdb=" N ASP H 83 " pdb=" CA ASP H 83 " ideal model delta sigma weight residual 121.54 126.73 -5.19 1.91e+00 2.74e-01 7.37e+00 angle pdb=" C PHE F 82 " pdb=" N ASP F 83 " pdb=" CA ASP F 83 " ideal model delta sigma weight residual 121.54 126.66 -5.12 1.91e+00 2.74e-01 7.20e+00 angle pdb=" N ILE F 489 " pdb=" CA ILE F 489 " pdb=" C ILE F 489 " ideal model delta sigma weight residual 110.72 113.38 -2.66 1.01e+00 9.80e-01 6.93e+00 angle pdb=" N ILE H 489 " pdb=" CA ILE H 489 " pdb=" C ILE H 489 " ideal model delta sigma weight residual 110.72 113.34 -2.62 1.01e+00 9.80e-01 6.75e+00 angle pdb=" CA LYS G 302 " pdb=" CB LYS G 302 " pdb=" CG LYS G 302 " ideal model delta sigma weight residual 114.10 118.94 -4.84 2.00e+00 2.50e-01 5.85e+00 ... (remaining 19167 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.91: 7942 35.91 - 71.82: 318 71.82 - 107.74: 14 107.74 - 143.65: 0 143.65 - 179.56: 6 Dihedral angle restraints: 8280 sinusoidal: 4014 harmonic: 4266 Sorted by residual: dihedral pdb=" O4' U N 13 " pdb=" C1' U N 13 " pdb=" N1 U N 13 " pdb=" C2 U N 13 " ideal model delta sinusoidal sigma weight residual 200.00 20.44 179.56 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U A 13 " pdb=" C1' U A 13 " pdb=" N1 U A 13 " pdb=" C2 U A 13 " ideal model delta sinusoidal sigma weight residual 200.00 20.44 179.56 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U N 9 " pdb=" C1' U N 9 " pdb=" N1 U N 9 " pdb=" C2 U N 9 " ideal model delta sinusoidal sigma weight residual -160.00 -10.62 -149.38 1 1.50e+01 4.44e-03 7.94e+01 ... (remaining 8277 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 1409 0.033 - 0.067: 495 0.067 - 0.100: 131 0.100 - 0.133: 52 0.133 - 0.166: 5 Chirality restraints: 2092 Sorted by residual: chirality pdb=" CB ILE E 239 " pdb=" CA ILE E 239 " pdb=" CG1 ILE E 239 " pdb=" CG2 ILE E 239 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 6.93e-01 chirality pdb=" CB ILE G 239 " pdb=" CA ILE G 239 " pdb=" CG1 ILE G 239 " pdb=" CG2 ILE G 239 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.16 2.00e-01 2.50e+01 6.78e-01 chirality pdb=" CA ILE H 388 " pdb=" N ILE H 388 " pdb=" C ILE H 388 " pdb=" CB ILE H 388 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.94e-01 ... (remaining 2089 not shown) Planarity restraints: 2156 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS H 392 " 0.047 5.00e-02 4.00e+02 7.07e-02 8.00e+00 pdb=" N PRO H 393 " -0.122 5.00e-02 4.00e+02 pdb=" CA PRO H 393 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO H 393 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS F 392 " -0.046 5.00e-02 4.00e+02 7.06e-02 7.97e+00 pdb=" N PRO F 393 " 0.122 5.00e-02 4.00e+02 pdb=" CA PRO F 393 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO F 393 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG F 72 " 0.038 5.00e-02 4.00e+02 5.78e-02 5.34e+00 pdb=" N PRO F 73 " -0.100 5.00e-02 4.00e+02 pdb=" CA PRO F 73 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO F 73 " 0.032 5.00e-02 4.00e+02 ... (remaining 2153 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 351 2.68 - 3.24: 12584 3.24 - 3.79: 22295 3.79 - 4.35: 31171 4.35 - 4.90: 49036 Nonbonded interactions: 115437 Sorted by model distance: nonbonded pdb=" OE2 GLU E 284 " pdb=" OG1 THR E 291 " model vdw 2.128 3.040 nonbonded pdb=" OE2 GLU G 284 " pdb=" OG1 THR G 291 " model vdw 2.128 3.040 nonbonded pdb=" OH TYR G 221 " pdb=" O TYR G 233 " model vdw 2.224 3.040 nonbonded pdb=" OH TYR E 221 " pdb=" O TYR E 233 " model vdw 2.224 3.040 nonbonded pdb=" O LYS F 11 " pdb=" OG SER F 272 " model vdw 2.258 3.040 ... (remaining 115432 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 'N' selection = chain 'A' } ncs_group { reference = chain 'P' selection = chain 'B' } ncs_group { reference = chain 'E' selection = chain 'G' } ncs_group { reference = chain 'F' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.740 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.050 Construct map_model_manager: 0.010 Extract box with map and model: 0.210 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 14.180 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:6.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 23.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7417 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 13932 Z= 0.152 Angle : 0.548 5.757 19172 Z= 0.301 Chirality : 0.039 0.166 2092 Planarity : 0.005 0.071 2156 Dihedral : 17.976 179.559 5532 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.69 % Favored : 93.04 % Rotamer: Outliers : 0.00 % Allowed : 0.39 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.72 (0.22), residues: 1436 helix: 0.86 (0.25), residues: 442 sheet: -0.64 (0.31), residues: 274 loop : -1.26 (0.22), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG H 24 TYR 0.009 0.001 TYR H 280 PHE 0.014 0.001 PHE E 342 TRP 0.010 0.001 TRP H 370 HIS 0.003 0.001 HIS H 329 Details of bonding type rmsd covalent geometry : bond 0.00337 (13932) covalent geometry : angle 0.54813 (19172) hydrogen bonds : bond 0.18154 ( 461) hydrogen bonds : angle 7.28465 ( 1199) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 193 time to evaluate : 0.573 Fit side-chains revert: symmetry clash REVERT: E 336 MET cc_start: 0.8148 (mtt) cc_final: 0.7877 (mtt) REVERT: F 227 SER cc_start: 0.7807 (m) cc_final: 0.7418 (m) REVERT: G 279 ASP cc_start: 0.7416 (t70) cc_final: 0.7151 (t70) REVERT: G 336 MET cc_start: 0.8195 (mtt) cc_final: 0.7983 (mtt) REVERT: G 369 TRP cc_start: 0.6536 (m100) cc_final: 0.6180 (m100) REVERT: H 56 TYR cc_start: 0.7477 (t80) cc_final: 0.7158 (t80) REVERT: H 227 SER cc_start: 0.7634 (m) cc_final: 0.7205 (m) outliers start: 0 outliers final: 1 residues processed: 193 average time/residue: 0.4821 time to fit residues: 103.4763 Evaluate side-chains 114 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 113 time to evaluate : 0.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 387 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 98 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 0.9990 chunk 66 optimal weight: 3.9990 chunk 130 optimal weight: 1.9990 chunk 124 optimal weight: 2.9990 chunk 103 optimal weight: 2.9990 chunk 77 optimal weight: 0.9980 chunk 122 optimal weight: 0.6980 chunk 91 optimal weight: 2.9990 chunk 149 optimal weight: 2.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 371 ASN F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 344 GLN H 209 GLN ** H 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 344 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4289 r_free = 0.4289 target = 0.191617 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.155053 restraints weight = 16663.701| |-----------------------------------------------------------------------------| r_work (start): 0.3903 rms_B_bonded: 2.43 r_work: 0.3752 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.3752 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7555 moved from start: 0.1241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 13932 Z= 0.219 Angle : 0.640 6.966 19172 Z= 0.336 Chirality : 0.044 0.226 2092 Planarity : 0.006 0.060 2156 Dihedral : 18.780 176.580 2582 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.99 % Favored : 93.73 % Rotamer: Outliers : 2.01 % Allowed : 8.49 % Favored : 89.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.75 (0.22), residues: 1436 helix: 1.02 (0.24), residues: 438 sheet: -0.65 (0.32), residues: 272 loop : -1.39 (0.22), residues: 726 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG H 24 TYR 0.014 0.002 TYR G 225 PHE 0.016 0.002 PHE E 187 TRP 0.013 0.002 TRP G 219 HIS 0.004 0.001 HIS F 59 Details of bonding type rmsd covalent geometry : bond 0.00513 (13932) covalent geometry : angle 0.64017 (19172) hydrogen bonds : bond 0.05060 ( 461) hydrogen bonds : angle 5.12749 ( 1199) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 129 time to evaluate : 0.571 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 172 ASP cc_start: 0.8329 (m-30) cc_final: 0.8062 (m-30) REVERT: E 287 MET cc_start: 0.8079 (mmm) cc_final: 0.7476 (mmm) REVERT: E 336 MET cc_start: 0.8517 (mtt) cc_final: 0.8173 (mtt) REVERT: F 1 MET cc_start: 0.7443 (tpp) cc_final: 0.7129 (tpp) REVERT: F 113 ARG cc_start: 0.6506 (ptm160) cc_final: 0.6123 (ptm-80) REVERT: F 117 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7839 (mp) REVERT: F 161 MET cc_start: -0.0351 (ppp) cc_final: -0.1676 (pmt) REVERT: F 227 SER cc_start: 0.8722 (m) cc_final: 0.8429 (m) REVERT: F 333 LYS cc_start: 0.8847 (tttt) cc_final: 0.8617 (tptt) REVERT: G 254 ASN cc_start: 0.7723 (OUTLIER) cc_final: 0.7372 (t0) REVERT: G 336 MET cc_start: 0.8586 (mtt) cc_final: 0.8222 (mtt) REVERT: H 56 TYR cc_start: 0.7880 (t80) cc_final: 0.7337 (t80) REVERT: H 227 SER cc_start: 0.8648 (m) cc_final: 0.8355 (m) REVERT: H 334 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.7830 (mt-10) outliers start: 26 outliers final: 18 residues processed: 144 average time/residue: 0.5369 time to fit residues: 85.9479 Evaluate side-chains 134 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 113 time to evaluate : 0.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain E residue 387 ASP Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 143 VAL Chi-restraints excluded: chain F residue 267 LYS Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 507 ILE Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 267 LYS Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 334 GLU Chi-restraints excluded: chain H residue 406 LEU Chi-restraints excluded: chain H residue 507 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 52 optimal weight: 1.9990 chunk 111 optimal weight: 3.9990 chunk 8 optimal weight: 6.9990 chunk 85 optimal weight: 0.5980 chunk 93 optimal weight: 8.9990 chunk 106 optimal weight: 8.9990 chunk 24 optimal weight: 0.7980 chunk 50 optimal weight: 0.9980 chunk 33 optimal weight: 0.5980 chunk 123 optimal weight: 0.6980 chunk 140 optimal weight: 0.9980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 322 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4320 r_free = 0.4320 target = 0.194838 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3972 r_free = 0.3972 target = 0.158627 restraints weight = 16662.373| |-----------------------------------------------------------------------------| r_work (start): 0.3940 rms_B_bonded: 2.43 r_work: 0.3793 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work (final): 0.3793 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7516 moved from start: 0.1553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 13932 Z= 0.141 Angle : 0.566 8.973 19172 Z= 0.299 Chirality : 0.041 0.133 2092 Planarity : 0.005 0.055 2156 Dihedral : 18.613 175.164 2582 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 9.33 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.29 % Favored : 94.43 % Rotamer: Outliers : 2.47 % Allowed : 9.88 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.53 (0.22), residues: 1436 helix: 1.24 (0.25), residues: 436 sheet: -0.57 (0.33), residues: 272 loop : -1.27 (0.22), residues: 728 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG G 186 TYR 0.016 0.001 TYR E 225 PHE 0.015 0.001 PHE E 198 TRP 0.013 0.001 TRP F 370 HIS 0.003 0.001 HIS H 217 Details of bonding type rmsd covalent geometry : bond 0.00319 (13932) covalent geometry : angle 0.56638 (19172) hydrogen bonds : bond 0.04198 ( 461) hydrogen bonds : angle 4.81306 ( 1199) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 133 time to evaluate : 0.493 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 172 ASP cc_start: 0.8287 (m-30) cc_final: 0.8038 (m-30) REVERT: E 287 MET cc_start: 0.7869 (mmm) cc_final: 0.7199 (mmm) REVERT: E 336 MET cc_start: 0.8545 (mtt) cc_final: 0.8268 (mtt) REVERT: F 18 GLN cc_start: 0.7374 (mt0) cc_final: 0.7066 (tt0) REVERT: F 113 ARG cc_start: 0.6331 (OUTLIER) cc_final: 0.5935 (ptm-80) REVERT: F 205 GLN cc_start: 0.6866 (OUTLIER) cc_final: 0.6417 (tt0) REVERT: F 227 SER cc_start: 0.8704 (m) cc_final: 0.8410 (m) REVERT: F 322 ASN cc_start: 0.7344 (t0) cc_final: 0.7005 (t0) REVERT: F 333 LYS cc_start: 0.8810 (tttt) cc_final: 0.8570 (tptt) REVERT: G 186 ARG cc_start: 0.6895 (OUTLIER) cc_final: 0.6642 (mpp80) REVERT: G 254 ASN cc_start: 0.7760 (OUTLIER) cc_final: 0.7434 (OUTLIER) REVERT: G 336 MET cc_start: 0.8624 (mtt) cc_final: 0.8338 (mtt) REVERT: H 18 GLN cc_start: 0.7798 (mt0) cc_final: 0.7537 (mp10) REVERT: H 56 TYR cc_start: 0.7825 (t80) cc_final: 0.7291 (t80) REVERT: H 161 MET cc_start: 0.0022 (ppp) cc_final: -0.1263 (pmt) REVERT: H 227 SER cc_start: 0.8625 (m) cc_final: 0.8330 (m) outliers start: 32 outliers final: 16 residues processed: 155 average time/residue: 0.4777 time to fit residues: 82.7344 Evaluate side-chains 131 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 112 time to evaluate : 0.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 254 ASN Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain E residue 387 ASP Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 507 ILE Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain G residue 415 SER Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 267 LYS Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 507 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 55 optimal weight: 0.5980 chunk 58 optimal weight: 2.9990 chunk 121 optimal weight: 0.9980 chunk 122 optimal weight: 0.9980 chunk 41 optimal weight: 4.9990 chunk 57 optimal weight: 0.9980 chunk 142 optimal weight: 0.5980 chunk 123 optimal weight: 0.6980 chunk 64 optimal weight: 0.8980 chunk 115 optimal weight: 3.9990 chunk 117 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 209 GLN H 322 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4324 r_free = 0.4324 target = 0.195387 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.159176 restraints weight = 16591.525| |-----------------------------------------------------------------------------| r_work (start): 0.3943 rms_B_bonded: 2.43 r_work: 0.3799 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work (final): 0.3799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7515 moved from start: 0.1735 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 13932 Z= 0.140 Angle : 0.556 10.562 19172 Z= 0.292 Chirality : 0.040 0.132 2092 Planarity : 0.005 0.057 2156 Dihedral : 18.578 174.325 2582 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 9.52 Ramachandran Plot: Outliers : 0.28 % Allowed : 4.94 % Favored : 94.78 % Rotamer: Outliers : 2.62 % Allowed : 10.73 % Favored : 86.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.43 (0.22), residues: 1436 helix: 1.30 (0.24), residues: 440 sheet: -0.51 (0.33), residues: 272 loop : -1.20 (0.23), residues: 724 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG H 24 TYR 0.015 0.001 TYR G 225 PHE 0.020 0.001 PHE E 198 TRP 0.011 0.001 TRP F 86 HIS 0.003 0.001 HIS H 217 Details of bonding type rmsd covalent geometry : bond 0.00319 (13932) covalent geometry : angle 0.55620 (19172) hydrogen bonds : bond 0.03964 ( 461) hydrogen bonds : angle 4.72282 ( 1199) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 122 time to evaluate : 0.373 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 172 ASP cc_start: 0.8253 (m-30) cc_final: 0.8047 (m-30) REVERT: E 287 MET cc_start: 0.7912 (mmm) cc_final: 0.7248 (mmm) REVERT: E 313 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.8098 (tptm) REVERT: E 336 MET cc_start: 0.8486 (mtt) cc_final: 0.8165 (mtt) REVERT: F 18 GLN cc_start: 0.7402 (mt0) cc_final: 0.6401 (tt0) REVERT: F 30 PHE cc_start: 0.6721 (m-10) cc_final: 0.6038 (m-10) REVERT: F 161 MET cc_start: -0.0659 (ppp) cc_final: -0.1888 (pmt) REVERT: F 205 GLN cc_start: 0.6730 (OUTLIER) cc_final: 0.6282 (tt0) REVERT: F 227 SER cc_start: 0.8711 (m) cc_final: 0.8399 (m) REVERT: F 322 ASN cc_start: 0.7411 (t0) cc_final: 0.7030 (t0) REVERT: F 333 LYS cc_start: 0.8836 (tttt) cc_final: 0.8590 (tptt) REVERT: G 186 ARG cc_start: 0.6992 (OUTLIER) cc_final: 0.6682 (mpp80) REVERT: G 210 TYR cc_start: 0.7186 (t80) cc_final: 0.6899 (t80) REVERT: G 254 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7477 (OUTLIER) REVERT: G 294 TRP cc_start: 0.7746 (p-90) cc_final: 0.7469 (p-90) REVERT: G 306 GLU cc_start: 0.7338 (mt-10) cc_final: 0.7120 (mt-10) REVERT: G 336 MET cc_start: 0.8568 (mtt) cc_final: 0.8244 (mtt) REVERT: H 18 GLN cc_start: 0.7947 (mt0) cc_final: 0.7375 (mm-40) REVERT: H 56 TYR cc_start: 0.7823 (t80) cc_final: 0.7363 (t80) REVERT: H 227 SER cc_start: 0.8628 (m) cc_final: 0.8321 (m) outliers start: 34 outliers final: 22 residues processed: 147 average time/residue: 0.5327 time to fit residues: 86.5375 Evaluate side-chains 136 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 111 time to evaluate : 0.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 313 LYS Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain E residue 387 ASP Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 143 VAL Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 267 LYS Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 507 ILE Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain G residue 415 SER Chi-restraints excluded: chain H residue 113 ARG Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 267 LYS Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 406 LEU Chi-restraints excluded: chain H residue 507 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 119 optimal weight: 0.0060 chunk 140 optimal weight: 0.5980 chunk 132 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 50 optimal weight: 0.7980 chunk 25 optimal weight: 5.9990 chunk 98 optimal weight: 0.4980 chunk 4 optimal weight: 0.0470 chunk 10 optimal weight: 0.7980 chunk 57 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 overall best weight: 0.3894 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 18 GLN H 209 GLN H 322 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4337 r_free = 0.4337 target = 0.195640 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.160373 restraints weight = 16631.689| |-----------------------------------------------------------------------------| r_work (start): 0.3987 rms_B_bonded: 2.37 r_work: 0.3848 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.3848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7482 moved from start: 0.1987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 13932 Z= 0.114 Angle : 0.540 10.614 19172 Z= 0.283 Chirality : 0.040 0.179 2092 Planarity : 0.005 0.051 2156 Dihedral : 18.453 173.127 2582 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.28 % Allowed : 4.67 % Favored : 95.06 % Rotamer: Outliers : 2.01 % Allowed : 12.19 % Favored : 85.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.28 (0.23), residues: 1436 helix: 1.44 (0.25), residues: 442 sheet: -0.51 (0.32), residues: 284 loop : -1.09 (0.23), residues: 710 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 72 TYR 0.015 0.001 TYR G 225 PHE 0.023 0.001 PHE E 198 TRP 0.013 0.001 TRP G 219 HIS 0.003 0.001 HIS H 217 Details of bonding type rmsd covalent geometry : bond 0.00250 (13932) covalent geometry : angle 0.54019 (19172) hydrogen bonds : bond 0.03657 ( 461) hydrogen bonds : angle 4.53235 ( 1199) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 128 time to evaluate : 0.301 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7873 (mmm) cc_final: 0.7186 (mmm) REVERT: E 336 MET cc_start: 0.8486 (mtt) cc_final: 0.8172 (mtt) REVERT: F 18 GLN cc_start: 0.7346 (mt0) cc_final: 0.6378 (tt0) REVERT: F 30 PHE cc_start: 0.6773 (m-10) cc_final: 0.6139 (m-10) REVERT: F 59 HIS cc_start: 0.7193 (t-90) cc_final: 0.6736 (t70) REVERT: F 113 ARG cc_start: 0.6683 (ptm160) cc_final: 0.6392 (ptm160) REVERT: F 205 GLN cc_start: 0.6722 (OUTLIER) cc_final: 0.6383 (tt0) REVERT: F 227 SER cc_start: 0.8663 (m) cc_final: 0.8362 (m) REVERT: F 322 ASN cc_start: 0.7401 (t0) cc_final: 0.7001 (t0) REVERT: G 186 ARG cc_start: 0.7068 (OUTLIER) cc_final: 0.6121 (mpp80) REVERT: G 254 ASN cc_start: 0.7712 (p0) cc_final: 0.7453 (OUTLIER) REVERT: G 306 GLU cc_start: 0.7318 (mt-10) cc_final: 0.7096 (mt-10) REVERT: G 336 MET cc_start: 0.8560 (mtt) cc_final: 0.8231 (mtt) REVERT: H 18 GLN cc_start: 0.7828 (mt0) cc_final: 0.7342 (mm-40) REVERT: H 56 TYR cc_start: 0.7782 (t80) cc_final: 0.7272 (t80) REVERT: H 161 MET cc_start: -0.0750 (ppp) cc_final: -0.2153 (pmt) outliers start: 26 outliers final: 13 residues processed: 148 average time/residue: 0.4477 time to fit residues: 73.7227 Evaluate side-chains 124 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 110 time to evaluate : 0.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 79 GLU Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 143 VAL Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 79 GLU Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 322 ASN Chi-restraints excluded: chain H residue 406 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 40 optimal weight: 0.8980 chunk 24 optimal weight: 0.9980 chunk 58 optimal weight: 2.9990 chunk 87 optimal weight: 3.9990 chunk 124 optimal weight: 3.9990 chunk 83 optimal weight: 0.1980 chunk 141 optimal weight: 0.0270 chunk 21 optimal weight: 1.9990 chunk 114 optimal weight: 0.5980 chunk 108 optimal weight: 0.7980 chunk 99 optimal weight: 2.9990 overall best weight: 0.5038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 209 GLN H 322 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4335 r_free = 0.4335 target = 0.195464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.160181 restraints weight = 16704.409| |-----------------------------------------------------------------------------| r_work (start): 0.3984 rms_B_bonded: 2.38 r_work: 0.3844 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.3844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.2072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 13932 Z= 0.119 Angle : 0.537 11.291 19172 Z= 0.281 Chirality : 0.040 0.173 2092 Planarity : 0.005 0.054 2156 Dihedral : 18.376 172.511 2580 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.08 % Favored : 94.64 % Rotamer: Outliers : 1.93 % Allowed : 13.27 % Favored : 84.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.21 (0.23), residues: 1436 helix: 1.50 (0.25), residues: 442 sheet: -0.61 (0.31), residues: 302 loop : -0.99 (0.24), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 24 TYR 0.016 0.001 TYR F 403 PHE 0.026 0.001 PHE E 198 TRP 0.012 0.001 TRP G 219 HIS 0.003 0.001 HIS H 329 Details of bonding type rmsd covalent geometry : bond 0.00266 (13932) covalent geometry : angle 0.53683 (19172) hydrogen bonds : bond 0.03601 ( 461) hydrogen bonds : angle 4.49558 ( 1199) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 114 time to evaluate : 0.484 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7884 (mmm) cc_final: 0.7224 (mmm) REVERT: E 336 MET cc_start: 0.8497 (mtt) cc_final: 0.8180 (mtt) REVERT: F 18 GLN cc_start: 0.7341 (mt0) cc_final: 0.6360 (tt0) REVERT: F 30 PHE cc_start: 0.6775 (m-10) cc_final: 0.6126 (m-10) REVERT: F 59 HIS cc_start: 0.7216 (t-90) cc_final: 0.6763 (t70) REVERT: F 113 ARG cc_start: 0.6596 (ptm160) cc_final: 0.6354 (ptm160) REVERT: F 161 MET cc_start: -0.0815 (ppp) cc_final: -0.2360 (pmt) REVERT: F 205 GLN cc_start: 0.6714 (OUTLIER) cc_final: 0.6404 (tt0) REVERT: F 227 SER cc_start: 0.8671 (m) cc_final: 0.8371 (m) REVERT: F 322 ASN cc_start: 0.7418 (t0) cc_final: 0.6993 (t0) REVERT: G 186 ARG cc_start: 0.7100 (OUTLIER) cc_final: 0.6133 (mpp80) REVERT: G 254 ASN cc_start: 0.7683 (OUTLIER) cc_final: 0.7414 (OUTLIER) REVERT: G 306 GLU cc_start: 0.7325 (mt-10) cc_final: 0.7102 (mt-10) REVERT: G 336 MET cc_start: 0.8561 (mtt) cc_final: 0.8217 (mtt) REVERT: H 18 GLN cc_start: 0.7713 (mt0) cc_final: 0.7300 (mm-40) REVERT: H 56 TYR cc_start: 0.7750 (t80) cc_final: 0.7217 (t80) REVERT: H 91 ILE cc_start: 0.6890 (OUTLIER) cc_final: 0.6290 (pt) REVERT: H 324 LYS cc_start: 0.8116 (mttp) cc_final: 0.7569 (mtpp) REVERT: H 380 GLU cc_start: 0.7561 (tp30) cc_final: 0.7303 (tp30) outliers start: 25 outliers final: 14 residues processed: 131 average time/residue: 0.5013 time to fit residues: 72.8754 Evaluate side-chains 125 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 108 time to evaluate : 0.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 79 GLU Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 79 GLU Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 274 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 6 optimal weight: 0.6980 chunk 144 optimal weight: 2.9990 chunk 119 optimal weight: 0.9980 chunk 71 optimal weight: 3.9990 chunk 149 optimal weight: 2.9990 chunk 58 optimal weight: 2.9990 chunk 21 optimal weight: 0.5980 chunk 124 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 14 optimal weight: 5.9990 chunk 127 optimal weight: 0.8980 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 307 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 205 GLN ** H 322 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 = 0.4320 r_free = 0.4320 target = 0.194823 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.158455 restraints weight = 16599.972| |-----------------------------------------------------------------------------| r_work (start): 0.3934 rms_B_bonded: 2.44 r_work: 0.3788 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.3788 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7525 moved from start: 0.2110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 13932 Z= 0.162 Angle : 0.569 12.321 19172 Z= 0.297 Chirality : 0.041 0.150 2092 Planarity : 0.005 0.057 2156 Dihedral : 18.447 172.511 2580 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.50 % Favored : 94.22 % Rotamer: Outliers : 1.93 % Allowed : 13.43 % Favored : 84.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.29 (0.23), residues: 1436 helix: 1.36 (0.24), residues: 442 sheet: -0.50 (0.33), residues: 284 loop : -1.05 (0.23), residues: 710 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 24 TYR 0.018 0.001 TYR E 210 PHE 0.032 0.002 PHE E 198 TRP 0.016 0.002 TRP F 86 HIS 0.003 0.001 HIS F 59 Details of bonding type rmsd covalent geometry : bond 0.00375 (13932) covalent geometry : angle 0.56912 (19172) hydrogen bonds : bond 0.03802 ( 461) hydrogen bonds : angle 4.59305 ( 1199) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 115 time to evaluate : 0.513 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7922 (mmm) cc_final: 0.7294 (mmm) REVERT: E 336 MET cc_start: 0.8551 (mtt) cc_final: 0.8266 (mtt) REVERT: F 18 GLN cc_start: 0.7498 (mt0) cc_final: 0.6673 (mt0) REVERT: F 30 PHE cc_start: 0.6881 (m-80) cc_final: 0.6091 (m-10) REVERT: F 57 LEU cc_start: 0.7401 (OUTLIER) cc_final: 0.6822 (tt) REVERT: F 205 GLN cc_start: 0.6696 (OUTLIER) cc_final: 0.6331 (tt0) REVERT: F 227 SER cc_start: 0.8742 (m) cc_final: 0.8412 (m) REVERT: F 322 ASN cc_start: 0.7480 (t0) cc_final: 0.7047 (t0) REVERT: G 186 ARG cc_start: 0.7283 (OUTLIER) cc_final: 0.7035 (mpp80) REVERT: G 254 ASN cc_start: 0.7779 (OUTLIER) cc_final: 0.7506 (t0) REVERT: G 294 TRP cc_start: 0.7803 (p-90) cc_final: 0.7488 (p-90) REVERT: G 306 GLU cc_start: 0.7348 (mt-10) cc_final: 0.7115 (mt-10) REVERT: G 336 MET cc_start: 0.8606 (mtt) cc_final: 0.8296 (mtt) REVERT: H 18 GLN cc_start: 0.7900 (mt0) cc_final: 0.7334 (mm-40) REVERT: H 56 TYR cc_start: 0.7791 (t80) cc_final: 0.7331 (t80) REVERT: H 57 LEU cc_start: 0.7421 (OUTLIER) cc_final: 0.6823 (tt) REVERT: H 91 ILE cc_start: 0.7528 (OUTLIER) cc_final: 0.6931 (pt) REVERT: H 161 MET cc_start: -0.0693 (ppp) cc_final: -0.2408 (pmt) REVERT: H 324 LYS cc_start: 0.8230 (mttp) cc_final: 0.7654 (mtpp) outliers start: 25 outliers final: 14 residues processed: 131 average time/residue: 0.5153 time to fit residues: 74.9689 Evaluate side-chains 128 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 108 time to evaluate : 0.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 352 GLU Chi-restraints excluded: chain F residue 507 ILE Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 57 LEU Chi-restraints excluded: chain H residue 79 GLU Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 507 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 74 optimal weight: 0.6980 chunk 95 optimal weight: 5.9990 chunk 144 optimal weight: 0.8980 chunk 43 optimal weight: 0.2980 chunk 28 optimal weight: 0.6980 chunk 123 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 116 optimal weight: 6.9990 chunk 91 optimal weight: 2.9990 chunk 77 optimal weight: 1.9990 chunk 125 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.193804 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3984 r_free = 0.3984 target = 0.158580 restraints weight = 16550.430| |-----------------------------------------------------------------------------| r_work (start): 0.3955 rms_B_bonded: 2.36 r_work: 0.3822 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work (final): 0.3822 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7520 moved from start: 0.2218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 13932 Z= 0.130 Angle : 0.554 13.544 19172 Z= 0.287 Chirality : 0.040 0.145 2092 Planarity : 0.005 0.055 2156 Dihedral : 18.399 171.853 2580 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.15 % Favored : 94.57 % Rotamer: Outliers : 1.85 % Allowed : 14.04 % Favored : 84.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.21 (0.23), residues: 1436 helix: 1.44 (0.25), residues: 442 sheet: -0.47 (0.33), residues: 284 loop : -1.01 (0.24), residues: 710 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 24 TYR 0.017 0.001 TYR E 210 PHE 0.034 0.001 PHE E 198 TRP 0.016 0.001 TRP F 86 HIS 0.002 0.001 HIS F 329 Details of bonding type rmsd covalent geometry : bond 0.00296 (13932) covalent geometry : angle 0.55441 (19172) hydrogen bonds : bond 0.03631 ( 461) hydrogen bonds : angle 4.49834 ( 1199) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 113 time to evaluate : 0.385 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7914 (mmm) cc_final: 0.7264 (mmm) REVERT: E 336 MET cc_start: 0.8522 (mtt) cc_final: 0.8223 (mtt) REVERT: F 18 GLN cc_start: 0.7360 (mt0) cc_final: 0.6435 (tt0) REVERT: F 30 PHE cc_start: 0.6859 (m-80) cc_final: 0.5991 (m-10) REVERT: F 57 LEU cc_start: 0.7408 (OUTLIER) cc_final: 0.6800 (tt) REVERT: F 59 HIS cc_start: 0.7437 (t-90) cc_final: 0.6979 (t70) REVERT: F 113 ARG cc_start: 0.6659 (ptm160) cc_final: 0.6056 (mtm180) REVERT: F 161 MET cc_start: -0.1369 (ppp) cc_final: -0.2989 (pmt) REVERT: F 205 GLN cc_start: 0.6732 (OUTLIER) cc_final: 0.6424 (tt0) REVERT: F 227 SER cc_start: 0.8740 (m) cc_final: 0.8415 (m) REVERT: F 322 ASN cc_start: 0.7464 (t0) cc_final: 0.7005 (t0) REVERT: G 186 ARG cc_start: 0.7171 (OUTLIER) cc_final: 0.6513 (mpp80) REVERT: G 254 ASN cc_start: 0.7807 (OUTLIER) cc_final: 0.7566 (t0) REVERT: G 306 GLU cc_start: 0.7241 (mt-10) cc_final: 0.7035 (mt-10) REVERT: G 336 MET cc_start: 0.8572 (mtt) cc_final: 0.8236 (mtt) REVERT: H 18 GLN cc_start: 0.7778 (mt0) cc_final: 0.7332 (mm-40) REVERT: H 56 TYR cc_start: 0.7768 (t80) cc_final: 0.7268 (t80) REVERT: H 91 ILE cc_start: 0.7207 (OUTLIER) cc_final: 0.6629 (pt) REVERT: H 380 GLU cc_start: 0.7631 (tp30) cc_final: 0.7314 (tp30) outliers start: 24 outliers final: 13 residues processed: 130 average time/residue: 0.5181 time to fit residues: 75.0511 Evaluate side-chains 123 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 105 time to evaluate : 0.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 406 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 105 optimal weight: 0.8980 chunk 57 optimal weight: 2.9990 chunk 112 optimal weight: 0.8980 chunk 142 optimal weight: 0.8980 chunk 14 optimal weight: 5.9990 chunk 126 optimal weight: 6.9990 chunk 74 optimal weight: 0.9990 chunk 60 optimal weight: 0.7980 chunk 23 optimal weight: 4.9990 chunk 22 optimal weight: 6.9990 chunk 6 optimal weight: 10.0000 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 322 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4324 r_free = 0.4324 target = 0.195318 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.159143 restraints weight = 16715.161| |-----------------------------------------------------------------------------| r_work (start): 0.3942 rms_B_bonded: 2.44 r_work: 0.3799 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.3799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.2272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 13932 Z= 0.149 Angle : 0.569 12.784 19172 Z= 0.293 Chirality : 0.040 0.137 2092 Planarity : 0.005 0.058 2156 Dihedral : 18.422 171.569 2580 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.71 % Favored : 94.01 % Rotamer: Outliers : 1.93 % Allowed : 14.66 % Favored : 83.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.26 (0.23), residues: 1436 helix: 1.37 (0.25), residues: 442 sheet: -0.47 (0.33), residues: 284 loop : -1.03 (0.24), residues: 710 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 24 TYR 0.019 0.001 TYR F 403 PHE 0.033 0.001 PHE E 198 TRP 0.021 0.002 TRP F 86 HIS 0.002 0.001 HIS F 329 Details of bonding type rmsd covalent geometry : bond 0.00345 (13932) covalent geometry : angle 0.56914 (19172) hydrogen bonds : bond 0.03694 ( 461) hydrogen bonds : angle 4.52779 ( 1199) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 118 time to evaluate : 0.376 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7924 (mmm) cc_final: 0.7334 (mmm) REVERT: E 336 MET cc_start: 0.8537 (mtt) cc_final: 0.8245 (mtt) REVERT: F 57 LEU cc_start: 0.7401 (OUTLIER) cc_final: 0.6817 (tt) REVERT: F 59 HIS cc_start: 0.7421 (t-90) cc_final: 0.6929 (t70) REVERT: F 113 ARG cc_start: 0.6576 (ptm160) cc_final: 0.6063 (mtm180) REVERT: F 205 GLN cc_start: 0.6728 (OUTLIER) cc_final: 0.6398 (tt0) REVERT: F 227 SER cc_start: 0.8747 (m) cc_final: 0.8417 (m) REVERT: F 322 ASN cc_start: 0.7465 (t0) cc_final: 0.7017 (t0) REVERT: G 186 ARG cc_start: 0.7279 (OUTLIER) cc_final: 0.6561 (mpp80) REVERT: G 232 THR cc_start: 0.8303 (m) cc_final: 0.8088 (m) REVERT: G 254 ASN cc_start: 0.7875 (OUTLIER) cc_final: 0.7588 (t0) REVERT: G 306 GLU cc_start: 0.7386 (mt-10) cc_final: 0.7131 (mt-10) REVERT: G 336 MET cc_start: 0.8576 (mtt) cc_final: 0.8240 (mtt) REVERT: G 395 MET cc_start: 0.7804 (mmp) cc_final: 0.7604 (mmp) REVERT: H 18 GLN cc_start: 0.7919 (mt0) cc_final: 0.7346 (mm-40) REVERT: H 56 TYR cc_start: 0.7804 (t80) cc_final: 0.7300 (t80) REVERT: H 91 ILE cc_start: 0.7540 (OUTLIER) cc_final: 0.6951 (pt) REVERT: H 324 LYS cc_start: 0.8137 (mttp) cc_final: 0.7524 (mtpp) outliers start: 25 outliers final: 17 residues processed: 138 average time/residue: 0.5345 time to fit residues: 82.3597 Evaluate side-chains 134 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 112 time to evaluate : 0.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 254 ASN Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 291 THR Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 267 LYS Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 406 LEU Chi-restraints excluded: chain H residue 507 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 63 optimal weight: 0.9980 chunk 47 optimal weight: 0.4980 chunk 112 optimal weight: 0.5980 chunk 18 optimal weight: 1.9990 chunk 84 optimal weight: 0.2980 chunk 95 optimal weight: 3.9990 chunk 143 optimal weight: 0.8980 chunk 54 optimal weight: 0.0040 chunk 70 optimal weight: 0.7980 chunk 58 optimal weight: 1.9990 chunk 131 optimal weight: 0.8980 overall best weight: 0.4392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 ASN ** F 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 322 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4337 r_free = 0.4337 target = 0.195450 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.160362 restraints weight = 16667.245| |-----------------------------------------------------------------------------| r_work (start): 0.3987 rms_B_bonded: 2.36 r_work: 0.3848 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.2414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 13932 Z= 0.116 Angle : 0.563 14.393 19172 Z= 0.290 Chirality : 0.040 0.166 2092 Planarity : 0.005 0.053 2156 Dihedral : 18.337 170.685 2580 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.01 % Favored : 94.71 % Rotamer: Outliers : 1.54 % Allowed : 15.28 % Favored : 83.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.04 (0.23), residues: 1436 helix: 1.69 (0.25), residues: 430 sheet: -0.24 (0.33), residues: 282 loop : -1.01 (0.23), residues: 724 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 72 TYR 0.019 0.001 TYR G 210 PHE 0.034 0.001 PHE E 198 TRP 0.017 0.002 TRP F 86 HIS 0.003 0.001 HIS H 217 Details of bonding type rmsd covalent geometry : bond 0.00259 (13932) covalent geometry : angle 0.56287 (19172) hydrogen bonds : bond 0.03457 ( 461) hydrogen bonds : angle 4.41500 ( 1199) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2872 Ramachandran restraints generated. 1436 Oldfield, 0 Emsley, 1436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 120 time to evaluate : 0.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 287 MET cc_start: 0.7878 (mmm) cc_final: 0.7208 (mmm) REVERT: E 336 MET cc_start: 0.8527 (mtt) cc_final: 0.8220 (mtt) REVERT: E 395 MET cc_start: 0.7639 (mmp) cc_final: 0.7368 (mmp) REVERT: F 59 HIS cc_start: 0.7336 (t-90) cc_final: 0.6954 (t70) REVERT: F 113 ARG cc_start: 0.6544 (ptm160) cc_final: 0.6130 (mtm180) REVERT: F 205 GLN cc_start: 0.6787 (OUTLIER) cc_final: 0.6443 (tt0) REVERT: F 227 SER cc_start: 0.8712 (m) cc_final: 0.8400 (m) REVERT: F 322 ASN cc_start: 0.7400 (t0) cc_final: 0.6953 (t0) REVERT: G 186 ARG cc_start: 0.7204 (OUTLIER) cc_final: 0.6567 (mpp80) REVERT: G 222 ASP cc_start: 0.7874 (m-30) cc_final: 0.7613 (m-30) REVERT: G 232 THR cc_start: 0.8205 (OUTLIER) cc_final: 0.7990 (m) REVERT: G 254 ASN cc_start: 0.7862 (OUTLIER) cc_final: 0.7623 (t0) REVERT: G 336 MET cc_start: 0.8492 (mtt) cc_final: 0.8119 (mtt) REVERT: G 395 MET cc_start: 0.7682 (mmp) cc_final: 0.7469 (mmp) REVERT: H 18 GLN cc_start: 0.7756 (mt0) cc_final: 0.7296 (mm-40) REVERT: H 56 TYR cc_start: 0.7760 (t80) cc_final: 0.7255 (t80) REVERT: H 324 LYS cc_start: 0.8134 (mttp) cc_final: 0.7593 (mtpp) outliers start: 20 outliers final: 13 residues processed: 133 average time/residue: 0.5134 time to fit residues: 76.7100 Evaluate side-chains 129 residues out of total 1296 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 112 time to evaluate : 0.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 215 CYS Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 291 THR Chi-restraints excluded: chain E residue 332 PHE Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 274 VAL Chi-restraints excluded: chain G residue 186 ARG Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 254 ASN Chi-restraints excluded: chain G residue 291 THR Chi-restraints excluded: chain G residue 332 PHE Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain H residue 274 VAL Chi-restraints excluded: chain H residue 406 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 87 optimal weight: 0.2980 chunk 43 optimal weight: 1.9990 chunk 114 optimal weight: 0.7980 chunk 82 optimal weight: 3.9990 chunk 105 optimal weight: 0.6980 chunk 57 optimal weight: 4.9990 chunk 18 optimal weight: 3.9990 chunk 32 optimal weight: 0.8980 chunk 108 optimal weight: 1.9990 chunk 113 optimal weight: 2.9990 chunk 130 optimal weight: 3.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 413 ASN ** F 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 322 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4328 r_free = 0.4328 target = 0.195379 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3979 r_free = 0.3979 target = 0.159136 restraints weight = 16613.520| |-----------------------------------------------------------------------------| r_work (start): 0.3949 rms_B_bonded: 2.44 r_work: 0.3805 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.3805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7505 moved from start: 0.2413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 13932 Z= 0.154 Angle : 0.580 13.196 19172 Z= 0.298 Chirality : 0.041 0.130 2092 Planarity : 0.005 0.058 2156 Dihedral : 18.395 170.820 2580 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.28 % Allowed : 5.78 % Favored : 93.94 % Rotamer: Outliers : 1.70 % Allowed : 15.20 % Favored : 83.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.12 % 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: -0.14 (0.23), residues: 1436 helix: 1.55 (0.25), residues: 430 sheet: -0.11 (0.34), residues: 264 loop : -1.10 (0.23), residues: 742 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 24 TYR 0.019 0.001 TYR E 210 PHE 0.035 0.001 PHE E 198 TRP 0.021 0.002 TRP H 86 HIS 0.002 0.001 HIS F 329 Details of bonding type rmsd covalent geometry : bond 0.00359 (13932) covalent geometry : angle 0.58042 (19172) hydrogen bonds : bond 0.03642 ( 461) hydrogen bonds : angle 4.50721 ( 1199) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3564.71 seconds wall clock time: 62 minutes 1.91 seconds (3721.91 seconds total)