Starting phenix.real_space_refine on Mon Mar 11 09:40:23 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.13 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8itm_35707/03_2024/8itm_35707.pdb" } resolution = 3.13 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= -0.003 sd= 0.092 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: 4 Type Number sf(0) Gaussians S 47 5.16 5 C 5008 2.51 5 N 1410 2.21 5 O 1440 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 138": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 7905 Number of models: 1 Model: "" Number of chains: 5 Chain: "R" Number of atoms: 2153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 278, 2153 Classifications: {'peptide': 278} Incomplete info: {'truncation_to_alanine': 33} Link IDs: {'PTRANS': 6, 'TRANS': 271} Chain breaks: 1 Unresolved non-hydrogen bonds: 147 Unresolved non-hydrogen angles: 185 Unresolved non-hydrogen dihedrals: 121 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2, 'ASN:plan1': 1, 'HIS:plan': 1, 'PHE:plan': 5, 'GLU:plan': 7, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 111 Chain: "A" Number of atoms: 1868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1868 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 6, 'TRANS': 225} Chain breaks: 2 Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 43 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 35 Chain: "B" Number of atoms: 2552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2552 Classifications: {'peptide': 341} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 335} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 79 Unresolved non-hydrogen dihedrals: 49 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 2, 'ASP:plan': 8} Unresolved non-hydrogen planarities: 54 Chain: "G" Number of atoms: 382 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 382 Classifications: {'peptide': 57} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 4, 'TRANS': 52} Unresolved non-hydrogen bonds: 54 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "N" Number of atoms: 950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 950 Classifications: {'peptide': 127} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 121} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 4.86, per 1000 atoms: 0.61 Number of scatterers: 7905 At special positions: 0 Unit cell: (76.041, 101.745, 127.449, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 47 16.00 O 1440 8.00 N 1410 7.00 C 5008 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS R 155 " - pdb=" SG CYS R 225 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.03 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.04 Conformation dependent library (CDL) restraints added in 1.5 seconds 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1942 Finding SS restraints... Secondary structure from input PDB file: 25 helices and 11 sheets defined 43.1% alpha, 19.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.84 Creating SS restraints... Processing helix chain 'R' and resid 63 through 101 Processing helix chain 'R' and resid 106 through 133 removed outlier: 3.723A pdb=" N LEU R 127 " --> pdb=" O ALA R 123 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 186 removed outlier: 3.935A pdb=" N TYR R 170 " --> pdb=" O VAL R 166 " (cutoff:3.500A) Processing helix chain 'R' and resid 194 through 220 Proline residue: R 206 - end of helix Proline residue: R 212 - end of helix Processing helix chain 'R' and resid 231 through 268 removed outlier: 3.856A pdb=" N ILE R 237 " --> pdb=" O ALA R 233 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE R 238 " --> pdb=" O ILE R 234 " (cutoff:3.500A) Proline residue: R 241 - end of helix removed outlier: 3.783A pdb=" N ARG R 267 " --> pdb=" O LYS R 263 " (cutoff:3.500A) Processing helix chain 'R' and resid 270 through 290 removed outlier: 3.910A pdb=" N ARG R 277 " --> pdb=" O ASP R 273 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU R 278 " --> pdb=" O TYR R 274 " (cutoff:3.500A) Proline residue: R 287 - end of helix Processing helix chain 'R' and resid 290 through 296 Processing helix chain 'R' and resid 306 through 331 removed outlier: 4.265A pdb=" N PHE R 310 " --> pdb=" O GLY R 306 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE R 317 " --> pdb=" O LEU R 313 " (cutoff:3.500A) Processing helix chain 'R' and resid 335 through 354 Processing helix chain 'A' and resid 10 through 40 removed outlier: 3.757A pdb=" N GLN A 35 " --> pdb=" O GLN A 31 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 60 Processing helix chain 'A' and resid 234 through 239 removed outlier: 3.694A pdb=" N ASN A 239 " --> pdb=" O GLN A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 264 through 279 removed outlier: 3.529A pdb=" N ALA A 268 " --> pdb=" O ASN A 264 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER A 275 " --> pdb=" O LYS A 271 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 303 Processing helix chain 'A' and resid 307 through 312 Processing helix chain 'A' and resid 313 through 316 removed outlier: 3.837A pdb=" N ALA A 316 " --> pdb=" O PRO A 313 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 313 through 316' Processing helix chain 'A' and resid 331 through 352 removed outlier: 4.318A pdb=" N SER A 352 " --> pdb=" O ILE A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 391 Processing helix chain 'B' and resid 4 through 26 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'B' and resid 35 through 37 No H-bonds generated for 'chain 'B' and resid 35 through 37' Processing helix chain 'G' and resid 7 through 24 Processing helix chain 'G' and resid 29 through 44 Processing helix chain 'N' and resid 28 through 32 removed outlier: 3.573A pdb=" N TYR N 32 " --> pdb=" O PHE N 29 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 91 Processing sheet with id=AA1, first strand: chain 'A' and resid 208 through 209 removed outlier: 3.623A pdb=" N PHE A 212 " --> pdb=" O PHE A 219 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 208 through 209 removed outlier: 6.615A pdb=" N HIS A 41 " --> pdb=" O HIS A 220 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N PHE A 222 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N LEU A 43 " --> pdb=" O PHE A 222 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA A 243 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL A 247 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 45 through 51 removed outlier: 5.274A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.904A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N LEU B 79 " --> pdb=" O ALA B 92 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ALA B 92 " --> pdb=" O LEU B 79 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE B 81 " --> pdb=" O VAL B 90 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 100 through 105 removed outlier: 3.567A pdb=" N GLY B 115 " --> pdb=" O THR B 102 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN B 125 " --> pdb=" O ARG B 134 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.526A pdb=" N SER B 161 " --> pdb=" O THR B 165 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.597A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.793A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN B 259 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.584A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N CYS B 294 " --> pdb=" O LEU B 308 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'N' and resid 5 through 6 Processing sheet with id=AB2, first strand: chain 'N' and resid 10 through 12 removed outlier: 5.741A pdb=" N GLY N 10 " --> pdb=" O THR N 125 " (cutoff:3.500A) 428 hydrogen bonds defined for protein. 1242 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: 2.40 Time building geometry restraints manager: 3.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2619 1.34 - 1.46: 1947 1.46 - 1.58: 3429 1.58 - 1.70: 0 1.70 - 1.83: 65 Bond restraints: 8060 Sorted by residual: bond pdb=" C VAL R 286 " pdb=" N PRO R 287 " ideal model delta sigma weight residual 1.335 1.354 -0.020 1.28e-02 6.10e+03 2.37e+00 bond pdb=" CA GLU R 301 " pdb=" C GLU R 301 " ideal model delta sigma weight residual 1.525 1.508 0.017 1.29e-02 6.01e+03 1.79e+00 bond pdb=" C ALA R 297 " pdb=" O ALA R 297 " ideal model delta sigma weight residual 1.244 1.231 0.012 1.00e-02 1.00e+04 1.54e+00 bond pdb=" CA THR R 300 " pdb=" C THR R 300 " ideal model delta sigma weight residual 1.528 1.512 0.015 1.33e-02 5.65e+03 1.33e+00 bond pdb=" CB ASN R 249 " pdb=" CG ASN R 249 " ideal model delta sigma weight residual 1.516 1.488 0.028 2.50e-02 1.60e+03 1.28e+00 ... (remaining 8055 not shown) Histogram of bond angle deviations from ideal: 97.56 - 104.85: 90 104.85 - 112.15: 4068 112.15 - 119.44: 2527 119.44 - 126.73: 4146 126.73 - 134.03: 117 Bond angle restraints: 10948 Sorted by residual: angle pdb=" C VAL R 286 " pdb=" CA VAL R 286 " pdb=" CB VAL R 286 " ideal model delta sigma weight residual 113.70 110.17 3.53 9.50e-01 1.11e+00 1.38e+01 angle pdb=" N GLU R 316 " pdb=" CA GLU R 316 " pdb=" CB GLU R 316 " ideal model delta sigma weight residual 110.16 115.59 -5.43 1.48e+00 4.57e-01 1.34e+01 angle pdb=" N GLU R 301 " pdb=" CA GLU R 301 " pdb=" C GLU R 301 " ideal model delta sigma weight residual 112.04 107.15 4.89 1.44e+00 4.82e-01 1.15e+01 angle pdb=" CA ALA R 297 " pdb=" C ALA R 297 " pdb=" N PRO R 298 " ideal model delta sigma weight residual 120.77 117.70 3.07 9.70e-01 1.06e+00 1.00e+01 angle pdb=" N ARG R 305 " pdb=" CA ARG R 305 " pdb=" C ARG R 305 " ideal model delta sigma weight residual 109.76 114.66 -4.90 1.59e+00 3.96e-01 9.50e+00 ... (remaining 10943 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.46: 4283 17.46 - 34.92: 401 34.92 - 52.37: 73 52.37 - 69.83: 9 69.83 - 87.29: 8 Dihedral angle restraints: 4774 sinusoidal: 1770 harmonic: 3004 Sorted by residual: dihedral pdb=" CB CYS N 99 " pdb=" SG CYS N 99 " pdb=" SG CYS N 107 " pdb=" CB CYS N 107 " ideal model delta sinusoidal sigma weight residual -86.00 -17.74 -68.26 1 1.00e+01 1.00e-02 6.04e+01 dihedral pdb=" CB CYS R 155 " pdb=" SG CYS R 155 " pdb=" SG CYS R 225 " pdb=" CB CYS R 225 " ideal model delta sinusoidal sigma weight residual 93.00 45.78 47.22 1 1.00e+01 1.00e-02 3.08e+01 dihedral pdb=" CA ALA B 60 " pdb=" C ALA B 60 " pdb=" N MET B 61 " pdb=" CA MET B 61 " ideal model delta harmonic sigma weight residual 180.00 162.99 17.01 0 5.00e+00 4.00e-02 1.16e+01 ... (remaining 4771 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 719 0.029 - 0.058: 352 0.058 - 0.087: 110 0.087 - 0.117: 62 0.117 - 0.146: 18 Chirality restraints: 1261 Sorted by residual: chirality pdb=" CG LEU B 14 " pdb=" CB LEU B 14 " pdb=" CD1 LEU B 14 " pdb=" CD2 LEU B 14 " both_signs ideal model delta sigma weight residual False -2.59 -2.44 -0.15 2.00e-01 2.50e+01 5.31e-01 chirality pdb=" CG LEU R 183 " pdb=" CB LEU R 183 " pdb=" CD1 LEU R 183 " pdb=" CD2 LEU R 183 " both_signs ideal model delta sigma weight residual False -2.59 -2.73 0.14 2.00e-01 2.50e+01 5.12e-01 chirality pdb=" CA ILE A 207 " pdb=" N ILE A 207 " pdb=" C ILE A 207 " pdb=" CB ILE A 207 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.46e-01 ... (remaining 1258 not shown) Planarity restraints: 1397 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL R 327 " 0.009 2.00e-02 2.50e+03 1.85e-02 3.42e+00 pdb=" C VAL R 327 " -0.032 2.00e-02 2.50e+03 pdb=" O VAL R 327 " 0.012 2.00e-02 2.50e+03 pdb=" N SER R 328 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS R 312 " 0.008 2.00e-02 2.50e+03 1.62e-02 2.61e+00 pdb=" C LYS R 312 " -0.028 2.00e-02 2.50e+03 pdb=" O LYS R 312 " 0.010 2.00e-02 2.50e+03 pdb=" N LEU R 313 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 59 " 0.013 2.00e-02 2.50e+03 1.11e-02 2.48e+00 pdb=" CG TYR B 59 " -0.027 2.00e-02 2.50e+03 pdb=" CD1 TYR B 59 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR B 59 " 0.003 2.00e-02 2.50e+03 pdb=" CE1 TYR B 59 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR B 59 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 59 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR B 59 " 0.001 2.00e-02 2.50e+03 ... (remaining 1394 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 1135 2.75 - 3.29: 7700 3.29 - 3.83: 13201 3.83 - 4.36: 14907 4.36 - 4.90: 26941 Nonbonded interactions: 63884 Sorted by model distance: nonbonded pdb=" OG SER B 74 " pdb=" OD1 ASP B 76 " model vdw 2.218 2.440 nonbonded pdb=" O CYS B 204 " pdb=" OH TYR N 117 " model vdw 2.234 2.440 nonbonded pdb=" O GLY B 310 " pdb=" NZ LYS B 337 " model vdw 2.257 2.520 nonbonded pdb=" NZ LYS B 57 " pdb=" OH TYR B 59 " model vdw 2.260 2.520 nonbonded pdb=" OG SER R 118 " pdb=" OD1 ASN R 169 " model vdw 2.270 2.440 ... (remaining 63879 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.960 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: 3.960 Check model and map are aligned: 0.110 Set scattering table: 0.070 Process input model: 24.740 Find NCS groups from input model: 0.220 Set up NCS constraints: 0.030 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:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.030 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7435 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 : 0.004 0.037 8060 Z= 0.255 Angle : 0.609 8.076 10948 Z= 0.346 Chirality : 0.042 0.146 1261 Planarity : 0.003 0.031 1397 Dihedral : 14.137 87.289 2823 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 0.00 % Allowed : 0.37 % Favored : 99.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.27), residues: 1019 helix: 1.81 (0.26), residues: 422 sheet: -0.77 (0.35), residues: 226 loop : -1.55 (0.32), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 234 HIS 0.008 0.001 HIS A 220 PHE 0.016 0.001 PHE R 310 TYR 0.027 0.002 TYR B 59 ARG 0.012 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 140 time to evaluate : 0.939 Fit side-chains revert: symmetry clash REVERT: R 191 GLU cc_start: 0.5105 (pp20) cc_final: 0.3897 (pm20) REVERT: R 234 ILE cc_start: 0.7892 (mm) cc_final: 0.7567 (pt) REVERT: A 31 GLN cc_start: 0.7830 (tp-100) cc_final: 0.7358 (tp-100) REVERT: A 381 ASP cc_start: 0.8420 (t0) cc_final: 0.8156 (t0) REVERT: B 243 THR cc_start: 0.8781 (p) cc_final: 0.8521 (p) REVERT: B 262 MET cc_start: 0.7858 (ppp) cc_final: 0.7612 (ppp) REVERT: B 264 TYR cc_start: 0.8516 (m-80) cc_final: 0.8006 (m-80) outliers start: 0 outliers final: 0 residues processed: 140 average time/residue: 0.2302 time to fit residues: 42.2734 Evaluate side-chains 121 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 121 time to evaluate : 0.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 85 optimal weight: 1.9990 chunk 76 optimal weight: 3.9990 chunk 42 optimal weight: 0.0040 chunk 26 optimal weight: 2.9990 chunk 51 optimal weight: 3.9990 chunk 40 optimal weight: 1.9990 chunk 79 optimal weight: 2.9990 chunk 30 optimal weight: 0.9990 chunk 48 optimal weight: 0.8980 chunk 58 optimal weight: 0.9980 chunk 91 optimal weight: 0.9980 overall best weight: 0.7794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 109 ASN ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7431 moved from start: 0.0840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8060 Z= 0.209 Angle : 0.532 6.555 10948 Z= 0.279 Chirality : 0.041 0.140 1261 Planarity : 0.003 0.030 1397 Dihedral : 4.053 18.942 1130 Min Nonbonded Distance : 2.233 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 1.62 % Allowed : 8.84 % Favored : 89.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.27), residues: 1019 helix: 1.97 (0.26), residues: 427 sheet: -0.65 (0.34), residues: 213 loop : -1.43 (0.31), residues: 379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 297 HIS 0.004 0.001 HIS A 220 PHE 0.016 0.001 PHE R 310 TYR 0.028 0.001 TYR R 80 ARG 0.004 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 128 time to evaluate : 0.913 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7548 (OUTLIER) cc_final: 0.6908 (mm) REVERT: R 191 GLU cc_start: 0.5104 (pp20) cc_final: 0.3986 (pm20) REVERT: R 234 ILE cc_start: 0.7895 (mm) cc_final: 0.7569 (pt) REVERT: A 31 GLN cc_start: 0.7879 (tp-100) cc_final: 0.7407 (tp-100) REVERT: A 381 ASP cc_start: 0.8414 (t0) cc_final: 0.8140 (t0) REVERT: A 386 MET cc_start: 0.7581 (tmm) cc_final: 0.7287 (tmm) REVERT: B 264 TYR cc_start: 0.8465 (m-80) cc_final: 0.8074 (m-80) REVERT: N 82 GLN cc_start: 0.8083 (tp40) cc_final: 0.7776 (tp-100) outliers start: 13 outliers final: 10 residues processed: 134 average time/residue: 0.2088 time to fit residues: 37.6198 Evaluate side-chains 131 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 120 time to evaluate : 0.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 50 optimal weight: 10.0000 chunk 28 optimal weight: 5.9990 chunk 76 optimal weight: 1.9990 chunk 62 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 99 optimal weight: 0.0770 chunk 81 optimal weight: 2.9990 chunk 31 optimal weight: 0.6980 chunk 73 optimal weight: 0.9990 chunk 90 optimal weight: 3.9990 overall best weight: 1.1544 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 82 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7462 moved from start: 0.1058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8060 Z= 0.271 Angle : 0.538 6.559 10948 Z= 0.282 Chirality : 0.042 0.146 1261 Planarity : 0.003 0.030 1397 Dihedral : 4.067 19.334 1130 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.62 % Allowed : 11.08 % Favored : 86.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.27), residues: 1019 helix: 1.88 (0.26), residues: 431 sheet: -0.59 (0.33), residues: 221 loop : -1.54 (0.31), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 297 HIS 0.004 0.001 HIS A 220 PHE 0.017 0.002 PHE R 310 TYR 0.027 0.002 TYR R 80 ARG 0.004 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 127 time to evaluate : 1.063 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7617 (OUTLIER) cc_final: 0.6929 (mm) REVERT: R 183 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8194 (tp) REVERT: R 191 GLU cc_start: 0.4849 (pp20) cc_final: 0.3996 (pm20) REVERT: R 234 ILE cc_start: 0.7932 (mm) cc_final: 0.7650 (pt) REVERT: A 31 GLN cc_start: 0.7961 (tp-100) cc_final: 0.7486 (tp-100) REVERT: A 381 ASP cc_start: 0.8436 (t70) cc_final: 0.8155 (t0) REVERT: A 386 MET cc_start: 0.7477 (tmm) cc_final: 0.7196 (tmm) REVERT: B 264 TYR cc_start: 0.8506 (m-80) cc_final: 0.8031 (m-80) outliers start: 21 outliers final: 14 residues processed: 140 average time/residue: 0.2039 time to fit residues: 38.7496 Evaluate side-chains 134 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 118 time to evaluate : 0.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 69 optimal weight: 0.9990 chunk 47 optimal weight: 1.9990 chunk 10 optimal weight: 0.5980 chunk 43 optimal weight: 0.4980 chunk 61 optimal weight: 0.7980 chunk 92 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 48 optimal weight: 0.6980 chunk 87 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 81 optimal weight: 2.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7441 moved from start: 0.1221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8060 Z= 0.191 Angle : 0.500 6.600 10948 Z= 0.261 Chirality : 0.040 0.159 1261 Planarity : 0.003 0.029 1397 Dihedral : 3.938 18.533 1130 Min Nonbonded Distance : 2.222 Molprobity Statistics. All-atom Clashscore : 9.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 2.86 % Allowed : 13.70 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.27), residues: 1019 helix: 2.02 (0.26), residues: 430 sheet: -0.51 (0.33), residues: 221 loop : -1.55 (0.31), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 297 HIS 0.003 0.001 HIS A 357 PHE 0.017 0.001 PHE R 310 TYR 0.025 0.001 TYR R 80 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 125 time to evaluate : 0.961 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7425 (OUTLIER) cc_final: 0.6912 (mm) REVERT: R 191 GLU cc_start: 0.4785 (pp20) cc_final: 0.3867 (pm20) REVERT: R 234 ILE cc_start: 0.7968 (mm) cc_final: 0.7612 (pt) REVERT: R 331 TYR cc_start: 0.6355 (OUTLIER) cc_final: 0.5835 (t80) REVERT: A 31 GLN cc_start: 0.7967 (tp-100) cc_final: 0.7512 (tp-100) REVERT: A 372 ILE cc_start: 0.7808 (OUTLIER) cc_final: 0.7590 (mp) REVERT: A 381 ASP cc_start: 0.8414 (t70) cc_final: 0.8141 (t0) REVERT: B 55 LEU cc_start: 0.8262 (OUTLIER) cc_final: 0.8035 (pp) REVERT: B 262 MET cc_start: 0.7861 (ppp) cc_final: 0.7537 (ptm) REVERT: B 264 TYR cc_start: 0.8542 (m-80) cc_final: 0.7937 (m-80) outliers start: 23 outliers final: 15 residues processed: 141 average time/residue: 0.2120 time to fit residues: 40.4746 Evaluate side-chains 141 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 122 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 55 optimal weight: 0.9980 chunk 1 optimal weight: 3.9990 chunk 72 optimal weight: 3.9990 chunk 40 optimal weight: 6.9990 chunk 83 optimal weight: 0.9990 chunk 67 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 49 optimal weight: 0.0020 chunk 87 optimal weight: 0.9990 chunk 24 optimal weight: 3.9990 chunk 32 optimal weight: 0.9990 overall best weight: 0.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7449 moved from start: 0.1345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8060 Z= 0.204 Angle : 0.506 6.582 10948 Z= 0.263 Chirality : 0.041 0.186 1261 Planarity : 0.003 0.029 1397 Dihedral : 3.896 18.348 1130 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 3.61 % Allowed : 14.69 % Favored : 81.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.27), residues: 1019 helix: 2.01 (0.26), residues: 430 sheet: -0.32 (0.34), residues: 209 loop : -1.58 (0.30), residues: 380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.003 0.001 HIS A 357 PHE 0.016 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 124 time to evaluate : 0.953 Fit side-chains revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7393 (OUTLIER) cc_final: 0.7021 (mm) REVERT: R 191 GLU cc_start: 0.4790 (pp20) cc_final: 0.3888 (pm20) REVERT: R 234 ILE cc_start: 0.7991 (mm) cc_final: 0.7639 (pt) REVERT: R 331 TYR cc_start: 0.6366 (OUTLIER) cc_final: 0.5757 (t80) REVERT: A 31 GLN cc_start: 0.8002 (tp-100) cc_final: 0.7543 (tp-100) REVERT: A 60 MET cc_start: 0.5266 (ptt) cc_final: 0.4483 (ptt) REVERT: A 381 ASP cc_start: 0.8415 (t70) cc_final: 0.8126 (t0) REVERT: B 262 MET cc_start: 0.7842 (ppp) cc_final: 0.7571 (ptm) REVERT: B 264 TYR cc_start: 0.8528 (m-80) cc_final: 0.8007 (m-80) REVERT: N 6 GLU cc_start: 0.8110 (mp0) cc_final: 0.7904 (mp0) outliers start: 29 outliers final: 19 residues processed: 140 average time/residue: 0.2113 time to fit residues: 39.7362 Evaluate side-chains 144 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 123 time to evaluate : 0.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 87 optimal weight: 0.2980 chunk 19 optimal weight: 9.9990 chunk 57 optimal weight: 0.6980 chunk 24 optimal weight: 0.8980 chunk 97 optimal weight: 0.0470 chunk 81 optimal weight: 0.7980 chunk 45 optimal weight: 0.5980 chunk 8 optimal weight: 4.9990 chunk 32 optimal weight: 0.8980 chunk 51 optimal weight: 1.9990 chunk 94 optimal weight: 3.9990 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 109 ASN ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7422 moved from start: 0.1484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 8060 Z= 0.153 Angle : 0.482 6.556 10948 Z= 0.249 Chirality : 0.040 0.159 1261 Planarity : 0.003 0.030 1397 Dihedral : 3.761 17.283 1130 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.99 % Allowed : 16.44 % Favored : 80.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.27), residues: 1019 helix: 2.20 (0.26), residues: 425 sheet: -0.33 (0.33), residues: 222 loop : -1.42 (0.31), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 297 HIS 0.003 0.000 HIS A 357 PHE 0.015 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.006 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 127 time to evaluate : 0.921 Fit side-chains revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7369 (OUTLIER) cc_final: 0.7169 (mm) REVERT: R 191 GLU cc_start: 0.4788 (pp20) cc_final: 0.3922 (pm20) REVERT: R 199 LEU cc_start: 0.8333 (tp) cc_final: 0.8130 (mt) REVERT: R 234 ILE cc_start: 0.7946 (mm) cc_final: 0.7612 (pt) REVERT: R 331 TYR cc_start: 0.6432 (OUTLIER) cc_final: 0.5957 (t80) REVERT: A 60 MET cc_start: 0.5389 (ptt) cc_final: 0.4919 (ptt) REVERT: A 381 ASP cc_start: 0.8394 (t70) cc_final: 0.8137 (t0) REVERT: B 212 ASP cc_start: 0.7266 (p0) cc_final: 0.6971 (p0) REVERT: B 234 PHE cc_start: 0.9091 (OUTLIER) cc_final: 0.7669 (t80) REVERT: B 262 MET cc_start: 0.7847 (OUTLIER) cc_final: 0.7381 (ptm) REVERT: B 264 TYR cc_start: 0.8458 (m-80) cc_final: 0.7974 (m-80) REVERT: N 6 GLU cc_start: 0.8147 (mp0) cc_final: 0.7866 (mp0) outliers start: 24 outliers final: 16 residues processed: 139 average time/residue: 0.2029 time to fit residues: 38.1875 Evaluate side-chains 139 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 119 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain N residue 52 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 11 optimal weight: 7.9990 chunk 55 optimal weight: 0.7980 chunk 71 optimal weight: 3.9990 chunk 82 optimal weight: 2.9990 chunk 54 optimal weight: 1.9990 chunk 97 optimal weight: 1.9990 chunk 60 optimal weight: 1.9990 chunk 59 optimal weight: 2.9990 chunk 44 optimal weight: 0.8980 chunk 38 optimal weight: 0.9990 chunk 58 optimal weight: 0.5980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 109 ASN ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7465 moved from start: 0.1522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 8060 Z= 0.250 Angle : 0.528 7.722 10948 Z= 0.272 Chirality : 0.041 0.142 1261 Planarity : 0.003 0.029 1397 Dihedral : 3.899 18.210 1130 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 3.49 % Allowed : 17.19 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.27), residues: 1019 helix: 2.11 (0.26), residues: 425 sheet: -0.23 (0.34), residues: 209 loop : -1.42 (0.31), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.004 0.001 HIS A 357 PHE 0.015 0.001 PHE R 310 TYR 0.024 0.001 TYR R 80 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 125 time to evaluate : 0.909 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 92 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.6972 (mm) REVERT: R 120 MET cc_start: 0.6884 (mmm) cc_final: 0.6611 (mmt) REVERT: R 191 GLU cc_start: 0.4798 (pp20) cc_final: 0.3917 (pm20) REVERT: R 199 LEU cc_start: 0.8359 (tp) cc_final: 0.8155 (mt) REVERT: R 234 ILE cc_start: 0.7918 (mm) cc_final: 0.7587 (pt) REVERT: R 331 TYR cc_start: 0.6653 (OUTLIER) cc_final: 0.6063 (t80) REVERT: A 31 GLN cc_start: 0.8002 (tp-100) cc_final: 0.7554 (tp-100) REVERT: A 60 MET cc_start: 0.5437 (ptt) cc_final: 0.5009 (ptt) REVERT: A 381 ASP cc_start: 0.8416 (t70) cc_final: 0.8162 (t0) REVERT: B 212 ASP cc_start: 0.7387 (p0) cc_final: 0.6968 (p0) REVERT: B 234 PHE cc_start: 0.9085 (OUTLIER) cc_final: 0.7661 (t80) REVERT: B 262 MET cc_start: 0.7901 (OUTLIER) cc_final: 0.7462 (ptm) REVERT: B 264 TYR cc_start: 0.8478 (m-80) cc_final: 0.8041 (m-80) REVERT: N 6 GLU cc_start: 0.8165 (mp0) cc_final: 0.7870 (mp0) outliers start: 28 outliers final: 20 residues processed: 139 average time/residue: 0.1962 time to fit residues: 37.6063 Evaluate side-chains 149 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 125 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 29 optimal weight: 0.9990 chunk 19 optimal weight: 0.0040 chunk 18 optimal weight: 0.0970 chunk 61 optimal weight: 0.9990 chunk 66 optimal weight: 1.9990 chunk 48 optimal weight: 0.6980 chunk 9 optimal weight: 0.5980 chunk 76 optimal weight: 1.9990 chunk 88 optimal weight: 0.9990 chunk 93 optimal weight: 0.5980 chunk 85 optimal weight: 0.4980 overall best weight: 0.3590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7414 moved from start: 0.1648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 8060 Z= 0.140 Angle : 0.496 10.272 10948 Z= 0.253 Chirality : 0.039 0.141 1261 Planarity : 0.003 0.030 1397 Dihedral : 3.709 16.840 1130 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 2.99 % Allowed : 17.68 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.27), residues: 1019 helix: 2.26 (0.26), residues: 425 sheet: -0.20 (0.33), residues: 222 loop : -1.35 (0.31), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 297 HIS 0.002 0.000 HIS A 357 PHE 0.015 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.007 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 129 time to evaluate : 0.928 Fit side-chains revert: symmetry clash REVERT: R 88 LEU cc_start: 0.7589 (mm) cc_final: 0.7266 (mm) REVERT: R 92 LEU cc_start: 0.7516 (OUTLIER) cc_final: 0.6957 (mm) REVERT: R 120 MET cc_start: 0.6893 (mmm) cc_final: 0.6531 (mmt) REVERT: R 191 GLU cc_start: 0.4682 (pp20) cc_final: 0.3768 (pm20) REVERT: R 234 ILE cc_start: 0.7859 (mm) cc_final: 0.7539 (pt) REVERT: R 331 TYR cc_start: 0.6519 (OUTLIER) cc_final: 0.6023 (t80) REVERT: A 27 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6926 (tp30) REVERT: A 60 MET cc_start: 0.5298 (ptt) cc_final: 0.4918 (ptt) REVERT: A 381 ASP cc_start: 0.8412 (t70) cc_final: 0.8141 (t0) REVERT: B 212 ASP cc_start: 0.7387 (p0) cc_final: 0.6953 (p0) REVERT: B 234 PHE cc_start: 0.9084 (OUTLIER) cc_final: 0.7635 (t80) REVERT: B 262 MET cc_start: 0.7756 (OUTLIER) cc_final: 0.7553 (ppp) REVERT: B 264 TYR cc_start: 0.8426 (m-80) cc_final: 0.8029 (m-80) outliers start: 24 outliers final: 20 residues processed: 142 average time/residue: 0.1964 time to fit residues: 38.2140 Evaluate side-chains 144 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 120 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 90 optimal weight: 0.0470 chunk 93 optimal weight: 0.9980 chunk 54 optimal weight: 0.7980 chunk 39 optimal weight: 0.9990 chunk 71 optimal weight: 5.9990 chunk 27 optimal weight: 5.9990 chunk 81 optimal weight: 2.9990 chunk 85 optimal weight: 3.9990 chunk 59 optimal weight: 0.4980 chunk 95 optimal weight: 1.9990 chunk 58 optimal weight: 0.5980 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 278 ASN ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7428 moved from start: 0.1724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8060 Z= 0.170 Angle : 0.506 10.590 10948 Z= 0.259 Chirality : 0.040 0.141 1261 Planarity : 0.003 0.032 1397 Dihedral : 3.733 17.457 1130 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 2.99 % Allowed : 18.43 % Favored : 78.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.27), residues: 1019 helix: 2.29 (0.26), residues: 422 sheet: -0.15 (0.33), residues: 222 loop : -1.35 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.003 0.001 HIS A 357 PHE 0.015 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.008 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 119 time to evaluate : 0.878 Fit side-chains revert: symmetry clash REVERT: R 88 LEU cc_start: 0.7623 (mm) cc_final: 0.7381 (mm) REVERT: R 92 LEU cc_start: 0.7462 (OUTLIER) cc_final: 0.6974 (mm) REVERT: R 191 GLU cc_start: 0.4693 (pp20) cc_final: 0.3744 (pm20) REVERT: R 234 ILE cc_start: 0.7885 (mm) cc_final: 0.7572 (pt) REVERT: R 331 TYR cc_start: 0.6539 (OUTLIER) cc_final: 0.5990 (t80) REVERT: A 27 GLU cc_start: 0.7147 (mm-30) cc_final: 0.6902 (tp30) REVERT: A 60 MET cc_start: 0.5378 (ptt) cc_final: 0.4992 (ptt) REVERT: A 381 ASP cc_start: 0.8470 (t70) cc_final: 0.8195 (t0) REVERT: B 13 GLN cc_start: 0.8270 (OUTLIER) cc_final: 0.8056 (mm-40) REVERT: B 234 PHE cc_start: 0.9068 (OUTLIER) cc_final: 0.7619 (t80) REVERT: B 262 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.7614 (ppp) REVERT: B 264 TYR cc_start: 0.8456 (m-80) cc_final: 0.8119 (m-80) outliers start: 24 outliers final: 19 residues processed: 132 average time/residue: 0.1906 time to fit residues: 34.6100 Evaluate side-chains 142 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 118 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 13 GLN Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 45 optimal weight: 0.7980 chunk 66 optimal weight: 0.2980 chunk 100 optimal weight: 1.9990 chunk 92 optimal weight: 1.9990 chunk 80 optimal weight: 0.0020 chunk 8 optimal weight: 3.9990 chunk 61 optimal weight: 1.9990 chunk 49 optimal weight: 0.6980 chunk 63 optimal weight: 0.9980 chunk 85 optimal weight: 5.9990 chunk 24 optimal weight: 2.9990 overall best weight: 0.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7424 moved from start: 0.1749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8060 Z= 0.167 Angle : 0.515 13.196 10948 Z= 0.260 Chirality : 0.040 0.192 1261 Planarity : 0.003 0.035 1397 Dihedral : 3.722 16.579 1130 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 2.74 % Allowed : 19.43 % Favored : 77.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.27), residues: 1019 helix: 2.30 (0.26), residues: 422 sheet: -0.11 (0.33), residues: 222 loop : -1.37 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.003 0.000 HIS A 357 PHE 0.014 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.008 0.000 ARG A 20 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2038 Ramachandran restraints generated. 1019 Oldfield, 0 Emsley, 1019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 121 time to evaluate : 0.810 Fit side-chains revert: symmetry clash REVERT: R 88 LEU cc_start: 0.7593 (mm) cc_final: 0.7279 (mm) REVERT: R 92 LEU cc_start: 0.7482 (OUTLIER) cc_final: 0.6815 (mm) REVERT: R 120 MET cc_start: 0.6977 (mmm) cc_final: 0.6692 (mmt) REVERT: R 191 GLU cc_start: 0.4685 (pp20) cc_final: 0.3744 (pm20) REVERT: R 234 ILE cc_start: 0.7887 (mm) cc_final: 0.7575 (pt) REVERT: R 331 TYR cc_start: 0.6575 (OUTLIER) cc_final: 0.5980 (t80) REVERT: A 27 GLU cc_start: 0.7084 (mm-30) cc_final: 0.6834 (tp30) REVERT: A 60 MET cc_start: 0.5368 (ptt) cc_final: 0.5010 (ptt) REVERT: A 381 ASP cc_start: 0.8472 (t70) cc_final: 0.8201 (t0) REVERT: B 234 PHE cc_start: 0.9091 (OUTLIER) cc_final: 0.7685 (t80) REVERT: B 262 MET cc_start: 0.7838 (OUTLIER) cc_final: 0.7611 (ppp) REVERT: B 264 TYR cc_start: 0.8451 (m-80) cc_final: 0.8113 (m-80) outliers start: 22 outliers final: 18 residues processed: 133 average time/residue: 0.1842 time to fit residues: 33.7583 Evaluate side-chains 141 residues out of total 886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 119 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 92 LEU Chi-restraints excluded: chain R residue 95 LEU Chi-restraints excluded: chain R residue 104 LEU Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 183 LEU Chi-restraints excluded: chain R residue 254 ILE Chi-restraints excluded: chain R residue 266 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 331 TYR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 83 MET Chi-restraints excluded: chain N residue 113 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 73 optimal weight: 0.8980 chunk 11 optimal weight: 0.5980 chunk 22 optimal weight: 6.9990 chunk 80 optimal weight: 0.9980 chunk 33 optimal weight: 0.8980 chunk 82 optimal weight: 4.9990 chunk 10 optimal weight: 0.8980 chunk 14 optimal weight: 0.7980 chunk 70 optimal weight: 2.9990 chunk 4 optimal weight: 0.6980 chunk 57 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.184038 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.141965 restraints weight = 9114.115| |-----------------------------------------------------------------------------| r_work (start): 0.3636 rms_B_bonded: 2.67 r_work: 0.3295 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.3295 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.1762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8060 Z= 0.198 Angle : 0.521 10.593 10948 Z= 0.265 Chirality : 0.040 0.144 1261 Planarity : 0.003 0.034 1397 Dihedral : 3.787 17.828 1130 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 3.24 % Allowed : 18.93 % Favored : 77.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.27), residues: 1019 helix: 2.27 (0.26), residues: 422 sheet: -0.12 (0.33), residues: 222 loop : -1.37 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.003 0.001 HIS A 357 PHE 0.015 0.001 PHE R 310 TYR 0.026 0.001 TYR R 80 ARG 0.008 0.000 ARG A 20 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1966.22 seconds wall clock time: 36 minutes 17.12 seconds (2177.12 seconds total)