Starting phenix.real_space_refine on Sat Aug 3 18:58:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.31 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh3_42245/08_2024/8uh3_42245.cif" } resolution = 3.31 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= -0.001 sd= 0.078 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 63 5.16 5 C 5631 2.51 5 N 1457 2.21 5 O 1608 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 153": "OD1" <-> "OD2" Residue "B PHE 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 200": "OD1" <-> "OD2" Residue "A GLU 216": "OE1" <-> "OE2" Residue "A PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 129": "OE1" <-> "OE2" Residue "D PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 46": "OE1" <-> "OE2" Residue "E ASP 201": "OD1" <-> "OD2" Residue "G ASP 36": "OD1" <-> "OD2" Residue "G GLU 47": "OE1" <-> "OE2" Residue "G GLU 58": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 8759 Number of models: 1 Model: "" Number of chains: 7 Chain: "B" Number of atoms: 2558 Number of conformers: 1 Conformer: "" Number of residues, atoms: 333, 2558 Classifications: {'peptide': 333} Link IDs: {'PTRANS': 5, 'TRANS': 327} Chain: "A" Number of atoms: 1747 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1747 Classifications: {'peptide': 217} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 214} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "D" Number of atoms: 2168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 269, 2168 Classifications: {'peptide': 269} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 260} Chain breaks: 2 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 1762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1762 Classifications: {'peptide': 229} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 218} Chain breaks: 1 Chain: "G" Number of atoms: 391 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 391 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 4, 'TRANS': 45} Chain: "D" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 132 Unusual residues: {'CLR': 4, 'WOQ': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 5.32, per 1000 atoms: 0.61 Number of scatterers: 8759 At special positions: 0 Unit cell: (91.46, 117.284, 123.74, 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 63 16.00 O 1608 8.00 N 1457 7.00 C 5631 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS B 121 " - pdb=" SG CYS B 149 " distance=2.04 Simple disulfide: pdb=" SG CYS D 95 " - pdb=" SG CYS D 173 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.04 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: 3.75 Conformation dependent library (CDL) restraints added in 1.6 seconds 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2058 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 12 sheets defined 39.2% alpha, 22.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.23 Creating SS restraints... Processing helix chain 'B' and resid 7 through 26 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'A' and resid 6 through 32 Processing helix chain 'A' and resid 45 through 54 Processing helix chain 'A' and resid 208 through 213 removed outlier: 4.378A pdb=" N HIS A 213 " --> pdb=" O LYS A 209 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 216 No H-bonds generated for 'chain 'A' and resid 214 through 216' Processing helix chain 'A' and resid 228 through 231 removed outlier: 3.983A pdb=" N ASP A 231 " --> pdb=" O SER A 228 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 228 through 231' Processing helix chain 'A' and resid 242 through 255 Processing helix chain 'A' and resid 270 through 281 removed outlier: 3.828A pdb=" N PHE A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU A 276 " --> pdb=" O ASP A 272 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N LYS A 279 " --> pdb=" O GLU A 275 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 287 removed outlier: 4.068A pdb=" N CYS A 286 " --> pdb=" O PRO A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 310 removed outlier: 3.742A pdb=" N GLU A 308 " --> pdb=" O GLN A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 352 Processing helix chain 'D' and resid 20 through 50 Processing helix chain 'D' and resid 55 through 75 Processing helix chain 'D' and resid 75 through 86 removed outlier: 3.509A pdb=" N VAL D 84 " --> pdb=" O ILE D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 91 through 126 removed outlier: 3.623A pdb=" N MET D 103 " --> pdb=" O LEU D 99 " (cutoff:3.500A) Processing helix chain 'D' and resid 126 through 134 removed outlier: 3.968A pdb=" N ARG D 132 " --> pdb=" O ILE D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 155 Processing helix chain 'D' and resid 155 through 161 removed outlier: 3.730A pdb=" N PHE D 159 " --> pdb=" O MET D 155 " (cutoff:3.500A) Processing helix chain 'D' and resid 179 through 191 Processing helix chain 'D' and resid 191 through 210 removed outlier: 3.785A pdb=" N LYS D 210 " --> pdb=" O TYR D 206 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 213 No H-bonds generated for 'chain 'D' and resid 211 through 213' Processing helix chain 'D' and resid 286 through 316 removed outlier: 3.610A pdb=" N TRP D 304 " --> pdb=" O PHE D 300 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU D 305 " --> pdb=" O ILE D 301 " (cutoff:3.500A) Proline residue: D 306 - end of helix Processing helix chain 'D' and resid 322 through 346 removed outlier: 3.788A pdb=" N GLY D 333 " --> pdb=" O LEU D 329 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N TYR D 334 " --> pdb=" O THR D 330 " (cutoff:3.500A) Proline residue: D 341 - end of helix Processing helix chain 'D' and resid 348 through 359 Processing helix chain 'E' and resid 53 through 56 removed outlier: 4.049A pdb=" N GLY E 56 " --> pdb=" O SER E 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 53 through 56' Processing helix chain 'E' and resid 87 through 91 removed outlier: 3.716A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 220 through 224 Processing helix chain 'G' and resid 14 through 23 Processing helix chain 'G' and resid 29 through 44 Processing sheet with id=AA1, first strand: chain 'B' and resid 49 through 52 removed outlier: 4.231A pdb=" N PHE B 335 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER B 331 " --> pdb=" O PHE B 335 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.602A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.648A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.634A pdb=" N SER B 161 " --> pdb=" O THR B 165 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 191 through 192 removed outlier: 6.709A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.804A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.246A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 185 through 191 removed outlier: 3.664A pdb=" N ALA A 220 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE A 264 " --> pdb=" O TYR A 320 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N HIS A 322 " --> pdb=" O ILE A 264 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N LEU A 266 " --> pdb=" O HIS A 322 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 4 through 7 Processing sheet with id=AB1, first strand: chain 'E' and resid 10 through 12 removed outlier: 3.704A pdb=" N VAL E 97 " --> pdb=" O HIS E 35 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N ARG E 38 " --> pdb=" O TRP E 47 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N TRP E 47 " --> pdb=" O ARG E 38 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 140 through 141 Processing sheet with id=AB3, first strand: chain 'E' and resid 146 through 148 removed outlier: 3.589A pdb=" N GLY E 225 " --> pdb=" O LEU E 245 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N LEU E 178 " --> pdb=" O LEU E 187 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N LEU E 187 " --> pdb=" O LEU E 178 " (cutoff:3.500A) 449 hydrogen bonds defined for protein. 1290 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: 2.88 Time building geometry restraints manager: 4.00 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: 2747 1.34 - 1.46: 2120 1.46 - 1.58: 3993 1.58 - 1.70: 0 1.70 - 1.82: 91 Bond restraints: 8951 Sorted by residual: bond pdb=" CA ALA B 11 " pdb=" C ALA B 11 " ideal model delta sigma weight residual 1.524 1.495 0.029 1.27e-02 6.20e+03 5.11e+00 bond pdb=" CA ALA B 11 " pdb=" CB ALA B 11 " ideal model delta sigma weight residual 1.529 1.497 0.032 1.55e-02 4.16e+03 4.18e+00 bond pdb=" C ALA B 11 " pdb=" N GLU B 12 " ideal model delta sigma weight residual 1.335 1.311 0.024 1.30e-02 5.92e+03 3.45e+00 bond pdb=" C ALA B 11 " pdb=" O ALA B 11 " ideal model delta sigma weight residual 1.236 1.219 0.017 1.15e-02 7.56e+03 2.19e+00 bond pdb=" C3 WOQ D 405 " pdb=" C4 WOQ D 405 " ideal model delta sigma weight residual 1.347 1.321 0.026 2.00e-02 2.50e+03 1.74e+00 ... (remaining 8946 not shown) Histogram of bond angle deviations from ideal: 97.48 - 104.80: 118 104.80 - 112.11: 4597 112.11 - 119.43: 2941 119.43 - 126.75: 4365 126.75 - 134.06: 124 Bond angle restraints: 12145 Sorted by residual: angle pdb=" N ARG B 197 " pdb=" CA ARG B 197 " pdb=" C ARG B 197 " ideal model delta sigma weight residual 114.56 109.80 4.76 1.27e+00 6.20e-01 1.40e+01 angle pdb=" N ALA B 11 " pdb=" CA ALA B 11 " pdb=" C ALA B 11 " ideal model delta sigma weight residual 111.07 107.90 3.17 1.07e+00 8.73e-01 8.78e+00 angle pdb=" N PRO D 156 " pdb=" CA PRO D 156 " pdb=" C PRO D 156 " ideal model delta sigma weight residual 110.70 114.26 -3.56 1.22e+00 6.72e-01 8.51e+00 angle pdb=" CA ARG B 197 " pdb=" C ARG B 197 " pdb=" N LEU B 198 " ideal model delta sigma weight residual 119.26 116.34 2.92 1.14e+00 7.69e-01 6.57e+00 angle pdb=" CB MET A 247 " pdb=" CG MET A 247 " pdb=" SD MET A 247 " ideal model delta sigma weight residual 112.70 120.28 -7.58 3.00e+00 1.11e-01 6.39e+00 ... (remaining 12140 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.79: 5207 23.79 - 47.58: 269 47.58 - 71.38: 21 71.38 - 95.17: 12 95.17 - 118.96: 4 Dihedral angle restraints: 5513 sinusoidal: 2323 harmonic: 3190 Sorted by residual: dihedral pdb=" C10 CLR D 402 " pdb=" C1 CLR D 402 " pdb=" C2 CLR D 402 " pdb=" C3 CLR D 402 " ideal model delta sinusoidal sigma weight residual -56.83 62.13 -118.96 1 3.00e+01 1.11e-03 1.58e+01 dihedral pdb=" C1 CLR D 402 " pdb=" C2 CLR D 402 " pdb=" C3 CLR D 402 " pdb=" O1 CLR D 402 " ideal model delta sinusoidal sigma weight residual 180.04 70.31 109.73 1 3.00e+01 1.11e-03 1.43e+01 dihedral pdb=" C1 CLR D 402 " pdb=" C2 CLR D 402 " pdb=" C3 CLR D 402 " pdb=" C4 CLR D 402 " ideal model delta sinusoidal sigma weight residual 57.41 -50.54 107.95 1 3.00e+01 1.11e-03 1.40e+01 ... (remaining 5510 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 997 0.041 - 0.081: 302 0.081 - 0.122: 86 0.122 - 0.162: 9 0.162 - 0.203: 2 Chirality restraints: 1396 Sorted by residual: chirality pdb=" CB THR D 148 " pdb=" CA THR D 148 " pdb=" OG1 THR D 148 " pdb=" CG2 THR D 148 " both_signs ideal model delta sigma weight residual False 2.55 2.35 0.20 2.00e-01 2.50e+01 1.03e+00 chirality pdb=" CG LEU A 268 " pdb=" CB LEU A 268 " pdb=" CD1 LEU A 268 " pdb=" CD2 LEU A 268 " both_signs ideal model delta sigma weight residual False -2.59 -2.41 -0.18 2.00e-01 2.50e+01 8.04e-01 chirality pdb=" CA ILE B 232 " pdb=" N ILE B 232 " pdb=" C ILE B 232 " pdb=" CB ILE B 232 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.26e-01 ... (remaining 1393 not shown) Planarity restraints: 1488 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO D 156 " -0.049 5.00e-02 4.00e+02 7.39e-02 8.73e+00 pdb=" N PRO D 157 " 0.128 5.00e-02 4.00e+02 pdb=" CA PRO D 157 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO D 157 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C12 WOQ D 405 " 0.025 2.00e-02 2.50e+03 1.40e-02 3.91e+00 pdb=" C13 WOQ D 405 " -0.012 2.00e-02 2.50e+03 pdb=" C14 WOQ D 405 " -0.017 2.00e-02 2.50e+03 pdb=" C15 WOQ D 405 " -0.003 2.00e-02 2.50e+03 pdb=" C16 WOQ D 405 " 0.014 2.00e-02 2.50e+03 pdb=" C17 WOQ D 405 " 0.010 2.00e-02 2.50e+03 pdb=" C18 WOQ D 405 " -0.005 2.00e-02 2.50e+03 pdb=" C3 WOQ D 405 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP E 201 " 0.007 2.00e-02 2.50e+03 1.42e-02 2.00e+00 pdb=" CG ASP E 201 " -0.024 2.00e-02 2.50e+03 pdb=" OD1 ASP E 201 " 0.009 2.00e-02 2.50e+03 pdb=" OD2 ASP E 201 " 0.009 2.00e-02 2.50e+03 ... (remaining 1485 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 625 2.74 - 3.28: 8857 3.28 - 3.82: 14771 3.82 - 4.36: 17754 4.36 - 4.90: 30945 Nonbonded interactions: 72952 Sorted by model distance: nonbonded pdb=" O PHE A 354 " pdb=" OH TYR D 213 " model vdw 2.196 3.040 nonbonded pdb=" OD1 ASP D 119 " pdb=" OH TYR D 130 " model vdw 2.199 3.040 nonbonded pdb=" O ALA A 41 " pdb=" NZ LYS A 46 " model vdw 2.213 3.120 nonbonded pdb=" NH1 ARG E 202 " pdb=" OE1 GLU E 220 " model vdw 2.218 3.120 nonbonded pdb=" OG SER B 281 " pdb=" OD2 ASP G 48 " model vdw 2.244 3.040 ... (remaining 72947 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.390 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 27.140 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7668 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 0.032 8951 Z= 0.209 Angle : 0.570 7.585 12145 Z= 0.307 Chirality : 0.042 0.203 1396 Planarity : 0.004 0.074 1488 Dihedral : 14.491 118.960 3443 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 0.11 % Allowed : 0.64 % Favored : 99.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.42 (0.26), residues: 1078 helix: 1.25 (0.27), residues: 392 sheet: -0.40 (0.32), residues: 248 loop : -0.03 (0.30), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 82 HIS 0.002 0.001 HIS B 142 PHE 0.013 0.001 PHE D 307 TYR 0.016 0.001 TYR E 190 ARG 0.006 0.001 ARG B 42 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 199 time to evaluate : 0.958 Fit side-chains revert: symmetry clash REVERT: B 145 TYR cc_start: 0.9099 (p90) cc_final: 0.8605 (p90) REVERT: B 189 SER cc_start: 0.8543 (p) cc_final: 0.8311 (p) REVERT: B 291 ASP cc_start: 0.7488 (t70) cc_final: 0.7276 (t0) REVERT: A 24 ARG cc_start: 0.6786 (ttp-110) cc_final: 0.6572 (ttp-170) REVERT: G 20 LYS cc_start: 0.8423 (ptpp) cc_final: 0.7755 (mtmm) outliers start: 1 outliers final: 1 residues processed: 200 average time/residue: 0.2545 time to fit residues: 66.0257 Evaluate side-chains 171 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 170 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 13 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 1.9990 chunk 81 optimal weight: 7.9990 chunk 45 optimal weight: 3.9990 chunk 27 optimal weight: 0.5980 chunk 54 optimal weight: 6.9990 chunk 43 optimal weight: 0.9990 chunk 83 optimal weight: 1.9990 chunk 32 optimal weight: 0.3980 chunk 50 optimal weight: 0.0970 chunk 62 optimal weight: 4.9990 chunk 97 optimal weight: 0.6980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 32 GLN A 256 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 13 GLN E 169 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7682 moved from start: 0.1063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8951 Z= 0.186 Angle : 0.527 6.998 12145 Z= 0.277 Chirality : 0.041 0.143 1396 Planarity : 0.004 0.080 1488 Dihedral : 8.251 93.598 1472 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 1.69 % Allowed : 9.85 % Favored : 88.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.51 (0.26), residues: 1078 helix: 1.28 (0.26), residues: 396 sheet: -0.38 (0.32), residues: 254 loop : 0.08 (0.31), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.003 0.001 HIS D 112 PHE 0.010 0.001 PHE A 189 TYR 0.016 0.001 TYR E 190 ARG 0.004 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 184 time to evaluate : 1.045 Fit side-chains REVERT: B 163 ASP cc_start: 0.7850 (t0) cc_final: 0.7373 (t0) REVERT: B 189 SER cc_start: 0.8559 (p) cc_final: 0.8333 (p) REVERT: B 291 ASP cc_start: 0.7568 (t70) cc_final: 0.7172 (t0) REVERT: A 24 ARG cc_start: 0.6753 (ttp-110) cc_final: 0.6545 (ttp-170) REVERT: A 53 MET cc_start: 0.6220 (mpp) cc_final: 0.5948 (mpp) REVERT: A 337 ASP cc_start: 0.8436 (m-30) cc_final: 0.8128 (m-30) REVERT: D 27 MET cc_start: 0.6959 (ptp) cc_final: 0.6700 (ttt) REVERT: D 215 LYS cc_start: 0.6353 (mmtm) cc_final: 0.5747 (mttp) outliers start: 16 outliers final: 12 residues processed: 189 average time/residue: 0.2646 time to fit residues: 64.7147 Evaluate side-chains 179 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 167 time to evaluate : 0.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 54 optimal weight: 6.9990 chunk 30 optimal weight: 3.9990 chunk 80 optimal weight: 1.9990 chunk 66 optimal weight: 0.7980 chunk 26 optimal weight: 0.0070 chunk 97 optimal weight: 0.9980 chunk 105 optimal weight: 0.9980 chunk 86 optimal weight: 3.9990 chunk 96 optimal weight: 2.9990 chunk 33 optimal weight: 3.9990 chunk 78 optimal weight: 3.9990 overall best weight: 0.9600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 32 GLN A 195 HIS A 333 GLN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 moved from start: 0.1211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 8951 Z= 0.245 Angle : 0.539 6.824 12145 Z= 0.283 Chirality : 0.041 0.141 1396 Planarity : 0.004 0.079 1488 Dihedral : 8.275 94.995 1472 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 8.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.91 % Allowed : 13.24 % Favored : 84.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.49 (0.26), residues: 1078 helix: 1.35 (0.27), residues: 388 sheet: -0.44 (0.32), residues: 253 loop : 0.03 (0.30), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 82 HIS 0.004 0.001 HIS E 167 PHE 0.014 0.001 PHE D 347 TYR 0.015 0.001 TYR E 190 ARG 0.004 0.000 ARG E 202 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 178 time to evaluate : 1.042 Fit side-chains revert: symmetry clash REVERT: B 59 TYR cc_start: 0.8478 (m-80) cc_final: 0.8138 (m-80) REVERT: B 163 ASP cc_start: 0.7691 (t0) cc_final: 0.7233 (t0) REVERT: B 189 SER cc_start: 0.8579 (p) cc_final: 0.8329 (p) REVERT: B 291 ASP cc_start: 0.7568 (t70) cc_final: 0.7096 (t0) REVERT: A 337 ASP cc_start: 0.8478 (m-30) cc_final: 0.8233 (m-30) REVERT: D 23 MET cc_start: 0.7889 (mtt) cc_final: 0.7371 (mmp) REVERT: D 27 MET cc_start: 0.7086 (ptp) cc_final: 0.6811 (ttt) outliers start: 18 outliers final: 15 residues processed: 183 average time/residue: 0.2658 time to fit residues: 62.9434 Evaluate side-chains 186 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 171 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 17 GLU Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 96 optimal weight: 2.9990 chunk 73 optimal weight: 10.0000 chunk 50 optimal weight: 0.8980 chunk 10 optimal weight: 0.4980 chunk 46 optimal weight: 4.9990 chunk 65 optimal weight: 6.9990 chunk 97 optimal weight: 0.8980 chunk 103 optimal weight: 0.8980 chunk 51 optimal weight: 0.7980 chunk 92 optimal weight: 0.7980 chunk 27 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 HIS ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 167 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 moved from start: 0.1378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8951 Z= 0.212 Angle : 0.529 6.914 12145 Z= 0.276 Chirality : 0.041 0.147 1396 Planarity : 0.004 0.078 1488 Dihedral : 8.249 96.571 1472 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.33 % Allowed : 15.25 % Favored : 82.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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 (0.26), residues: 1078 helix: 1.43 (0.27), residues: 388 sheet: -0.46 (0.32), residues: 254 loop : 0.06 (0.30), residues: 436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP D 88 HIS 0.002 0.001 HIS E 167 PHE 0.011 0.001 PHE A 189 TYR 0.015 0.001 TYR E 190 ARG 0.006 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 175 time to evaluate : 0.938 Fit side-chains revert: symmetry clash REVERT: B 59 TYR cc_start: 0.8460 (m-80) cc_final: 0.8202 (m-80) REVERT: B 163 ASP cc_start: 0.7776 (t0) cc_final: 0.7188 (t0) REVERT: B 189 SER cc_start: 0.8532 (p) cc_final: 0.8292 (p) REVERT: B 291 ASP cc_start: 0.7663 (t70) cc_final: 0.7164 (t0) REVERT: A 337 ASP cc_start: 0.8499 (m-30) cc_final: 0.8173 (m-30) REVERT: D 23 MET cc_start: 0.7849 (mtt) cc_final: 0.7322 (mmp) REVERT: D 27 MET cc_start: 0.6984 (ptp) cc_final: 0.6768 (ttt) REVERT: D 215 LYS cc_start: 0.6357 (mmtm) cc_final: 0.5788 (mttp) outliers start: 22 outliers final: 15 residues processed: 185 average time/residue: 0.2573 time to fit residues: 62.0279 Evaluate side-chains 187 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 172 time to evaluate : 0.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain A residue 26 ASP Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 176 GLN Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 17 GLU Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 86 optimal weight: 5.9990 chunk 58 optimal weight: 2.9990 chunk 1 optimal weight: 7.9990 chunk 77 optimal weight: 6.9990 chunk 42 optimal weight: 2.9990 chunk 88 optimal weight: 2.9990 chunk 71 optimal weight: 0.6980 chunk 0 optimal weight: 6.9990 chunk 52 optimal weight: 0.7980 chunk 92 optimal weight: 2.9990 chunk 26 optimal weight: 5.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 169 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.1683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.057 8951 Z= 0.468 Angle : 0.652 7.699 12145 Z= 0.339 Chirality : 0.045 0.158 1396 Planarity : 0.005 0.075 1488 Dihedral : 8.590 97.112 1472 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 9.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 3.28 % Allowed : 15.68 % Favored : 81.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.13 (0.26), residues: 1078 helix: 1.17 (0.26), residues: 389 sheet: -0.87 (0.31), residues: 271 loop : -0.10 (0.31), residues: 418 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP D 88 HIS 0.004 0.001 HIS E 167 PHE 0.020 0.002 PHE E 29 TYR 0.029 0.002 TYR E 175 ARG 0.005 0.001 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 180 time to evaluate : 0.975 Fit side-chains REVERT: B 32 GLN cc_start: 0.8497 (pt0) cc_final: 0.8207 (pt0) REVERT: B 59 TYR cc_start: 0.8608 (m-80) cc_final: 0.8387 (m-80) REVERT: B 262 MET cc_start: 0.7174 (tpp) cc_final: 0.6929 (mmt) REVERT: B 291 ASP cc_start: 0.7777 (t70) cc_final: 0.7311 (t0) REVERT: A 337 ASP cc_start: 0.8525 (OUTLIER) cc_final: 0.8137 (m-30) REVERT: D 23 MET cc_start: 0.7894 (mtt) cc_final: 0.7384 (mmp) REVERT: D 27 MET cc_start: 0.7078 (ptp) cc_final: 0.6787 (ttp) REVERT: D 74 LEU cc_start: 0.7667 (OUTLIER) cc_final: 0.7434 (tt) REVERT: D 88 TRP cc_start: 0.6039 (t-100) cc_final: 0.5778 (t-100) REVERT: D 130 TYR cc_start: 0.8070 (t80) cc_final: 0.7744 (t80) outliers start: 31 outliers final: 20 residues processed: 196 average time/residue: 0.2608 time to fit residues: 66.6171 Evaluate side-chains 194 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 172 time to evaluate : 0.901 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain A residue 26 ASP Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 196 THR Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 34 optimal weight: 0.9980 chunk 93 optimal weight: 6.9990 chunk 20 optimal weight: 0.0980 chunk 60 optimal weight: 4.9990 chunk 25 optimal weight: 0.8980 chunk 103 optimal weight: 0.0980 chunk 85 optimal weight: 0.8980 chunk 47 optimal weight: 0.4980 chunk 8 optimal weight: 0.7980 chunk 54 optimal weight: 8.9990 chunk 99 optimal weight: 0.9980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7719 moved from start: 0.1609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8951 Z= 0.176 Angle : 0.545 6.802 12145 Z= 0.286 Chirality : 0.042 0.198 1396 Planarity : 0.004 0.075 1488 Dihedral : 8.301 96.545 1472 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 2.33 % Allowed : 17.58 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.41 (0.26), residues: 1078 helix: 1.38 (0.27), residues: 381 sheet: -0.52 (0.33), residues: 251 loop : -0.07 (0.30), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP D 88 HIS 0.002 0.001 HIS B 91 PHE 0.010 0.001 PHE A 189 TYR 0.015 0.001 TYR E 190 ARG 0.006 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 183 time to evaluate : 1.055 Fit side-chains REVERT: B 32 GLN cc_start: 0.8385 (pt0) cc_final: 0.8123 (pt0) REVERT: B 291 ASP cc_start: 0.7670 (t70) cc_final: 0.7169 (t0) REVERT: D 23 MET cc_start: 0.7715 (mtt) cc_final: 0.7338 (mmp) REVERT: D 27 MET cc_start: 0.6962 (ptp) cc_final: 0.6735 (ttp) REVERT: D 74 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7345 (tt) REVERT: D 215 LYS cc_start: 0.6297 (mmtm) cc_final: 0.5941 (mttp) outliers start: 22 outliers final: 15 residues processed: 194 average time/residue: 0.2513 time to fit residues: 63.9415 Evaluate side-chains 187 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 171 time to evaluate : 0.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 11 optimal weight: 0.5980 chunk 58 optimal weight: 3.9990 chunk 75 optimal weight: 0.8980 chunk 87 optimal weight: 0.6980 chunk 57 optimal weight: 0.9990 chunk 103 optimal weight: 0.2980 chunk 64 optimal weight: 0.9990 chunk 62 optimal weight: 3.9990 chunk 47 optimal weight: 6.9990 chunk 63 optimal weight: 0.5980 chunk 41 optimal weight: 0.0970 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN A 195 HIS A 256 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7700 moved from start: 0.1700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8951 Z= 0.171 Angle : 0.538 7.059 12145 Z= 0.281 Chirality : 0.042 0.169 1396 Planarity : 0.004 0.076 1488 Dihedral : 8.248 97.289 1472 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 2.01 % Allowed : 18.43 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.45 (0.26), residues: 1078 helix: 1.29 (0.27), residues: 394 sheet: -0.39 (0.33), residues: 250 loop : -0.05 (0.31), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 211 HIS 0.002 0.001 HIS B 54 PHE 0.016 0.001 PHE A 354 TYR 0.013 0.001 TYR E 190 ARG 0.006 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 180 time to evaluate : 1.062 Fit side-chains REVERT: B 32 GLN cc_start: 0.8363 (pt0) cc_final: 0.8005 (pt0) REVERT: B 291 ASP cc_start: 0.7679 (t70) cc_final: 0.7184 (t0) REVERT: D 23 MET cc_start: 0.7689 (mtt) cc_final: 0.7276 (mmp) REVERT: D 74 LEU cc_start: 0.7542 (OUTLIER) cc_final: 0.7288 (tt) REVERT: D 215 LYS cc_start: 0.6258 (mmtm) cc_final: 0.5832 (mttp) outliers start: 19 outliers final: 15 residues processed: 187 average time/residue: 0.2645 time to fit residues: 64.1637 Evaluate side-chains 187 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 171 time to evaluate : 0.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain A residue 26 ASP Chi-restraints excluded: chain A residue 309 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 61 optimal weight: 3.9990 chunk 31 optimal weight: 0.0980 chunk 20 optimal weight: 2.9990 chunk 19 optimal weight: 0.5980 chunk 65 optimal weight: 4.9990 chunk 70 optimal weight: 4.9990 chunk 50 optimal weight: 0.0870 chunk 9 optimal weight: 0.5980 chunk 81 optimal weight: 0.8980 chunk 93 optimal weight: 7.9990 chunk 98 optimal weight: 0.0970 overall best weight: 0.2956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 256 ASN E 113 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7665 moved from start: 0.1854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8951 Z= 0.149 Angle : 0.529 7.296 12145 Z= 0.275 Chirality : 0.041 0.168 1396 Planarity : 0.004 0.076 1488 Dihedral : 8.167 97.370 1472 Min Nonbonded Distance : 2.558 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 2.22 % Allowed : 19.07 % Favored : 78.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.53 (0.26), residues: 1078 helix: 1.36 (0.27), residues: 394 sheet: -0.28 (0.33), residues: 250 loop : -0.05 (0.30), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 160 HIS 0.003 0.001 HIS B 54 PHE 0.010 0.001 PHE A 189 TYR 0.013 0.001 TYR E 190 ARG 0.007 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 174 time to evaluate : 0.928 Fit side-chains REVERT: B 32 GLN cc_start: 0.8335 (pt0) cc_final: 0.7959 (pt0) REVERT: B 291 ASP cc_start: 0.7657 (t70) cc_final: 0.7164 (t0) REVERT: D 23 MET cc_start: 0.7695 (mtt) cc_final: 0.7288 (mmp) REVERT: D 74 LEU cc_start: 0.7492 (OUTLIER) cc_final: 0.7226 (tt) REVERT: D 88 TRP cc_start: 0.5899 (t-100) cc_final: 0.5675 (t-100) REVERT: D 132 ARG cc_start: 0.8287 (ptm-80) cc_final: 0.7932 (ptp-110) REVERT: D 215 LYS cc_start: 0.6194 (mmtm) cc_final: 0.5813 (mttp) outliers start: 21 outliers final: 15 residues processed: 185 average time/residue: 0.2514 time to fit residues: 60.6792 Evaluate side-chains 185 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 169 time to evaluate : 0.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 176 GLN Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 0.4980 chunk 96 optimal weight: 0.7980 chunk 98 optimal weight: 3.9990 chunk 57 optimal weight: 6.9990 chunk 41 optimal weight: 1.9990 chunk 75 optimal weight: 0.9980 chunk 29 optimal weight: 2.9990 chunk 86 optimal weight: 0.9990 chunk 95 optimal weight: 0.6980 chunk 63 optimal weight: 0.9990 chunk 101 optimal weight: 1.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 256 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7712 moved from start: 0.1815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8951 Z= 0.225 Angle : 0.566 7.423 12145 Z= 0.293 Chirality : 0.043 0.176 1396 Planarity : 0.004 0.075 1488 Dihedral : 8.249 96.915 1472 Min Nonbonded Distance : 2.510 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.44 % Allowed : 18.64 % Favored : 78.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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 (0.26), residues: 1078 helix: 1.33 (0.26), residues: 395 sheet: -0.42 (0.33), residues: 253 loop : 0.03 (0.31), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP D 160 HIS 0.003 0.001 HIS B 142 PHE 0.017 0.001 PHE A 354 TYR 0.014 0.001 TYR E 190 ARG 0.007 0.001 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 173 time to evaluate : 0.892 Fit side-chains REVERT: B 32 GLN cc_start: 0.8351 (pt0) cc_final: 0.7974 (pt0) REVERT: B 163 ASP cc_start: 0.7835 (t0) cc_final: 0.7186 (t0) REVERT: B 291 ASP cc_start: 0.7652 (t70) cc_final: 0.7165 (t0) REVERT: A 337 ASP cc_start: 0.8462 (m-30) cc_final: 0.8083 (m-30) REVERT: D 23 MET cc_start: 0.7708 (mtt) cc_final: 0.7293 (mmp) REVERT: D 74 LEU cc_start: 0.7531 (OUTLIER) cc_final: 0.7262 (tt) REVERT: D 132 ARG cc_start: 0.8258 (ptm-80) cc_final: 0.7944 (ptp-110) outliers start: 23 outliers final: 16 residues processed: 185 average time/residue: 0.2539 time to fit residues: 61.1207 Evaluate side-chains 190 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 173 time to evaluate : 0.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 62 optimal weight: 7.9990 chunk 48 optimal weight: 9.9990 chunk 70 optimal weight: 0.8980 chunk 106 optimal weight: 2.9990 chunk 98 optimal weight: 0.0060 chunk 84 optimal weight: 0.8980 chunk 8 optimal weight: 0.7980 chunk 65 optimal weight: 2.9990 chunk 52 optimal weight: 0.8980 chunk 67 optimal weight: 0.8980 chunk 90 optimal weight: 0.6980 overall best weight: 0.6596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 256 ASN ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7700 moved from start: 0.1858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8951 Z= 0.205 Angle : 0.591 12.950 12145 Z= 0.301 Chirality : 0.044 0.433 1396 Planarity : 0.004 0.074 1488 Dihedral : 8.235 96.834 1472 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 2.12 % Allowed : 19.28 % Favored : 78.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.49 (0.26), residues: 1078 helix: 1.29 (0.27), residues: 396 sheet: -0.38 (0.34), residues: 252 loop : 0.02 (0.31), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP D 160 HIS 0.002 0.001 HIS B 142 PHE 0.019 0.001 PHE D 347 TYR 0.013 0.001 TYR E 190 ARG 0.007 0.001 ARG B 19 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2156 Ramachandran restraints generated. 1078 Oldfield, 0 Emsley, 1078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 177 time to evaluate : 0.996 Fit side-chains REVERT: B 32 GLN cc_start: 0.8339 (pt0) cc_final: 0.7996 (pt0) REVERT: B 163 ASP cc_start: 0.7803 (t0) cc_final: 0.7312 (t0) REVERT: B 291 ASP cc_start: 0.7683 (t70) cc_final: 0.7195 (t0) REVERT: A 337 ASP cc_start: 0.8455 (m-30) cc_final: 0.8057 (m-30) REVERT: D 23 MET cc_start: 0.7726 (mtt) cc_final: 0.7326 (mmp) REVERT: D 74 LEU cc_start: 0.7521 (OUTLIER) cc_final: 0.7257 (tt) REVERT: D 215 LYS cc_start: 0.6266 (mmtm) cc_final: 0.5794 (mttp) outliers start: 20 outliers final: 17 residues processed: 186 average time/residue: 0.2574 time to fit residues: 62.2921 Evaluate side-chains 187 residues out of total 946 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 169 time to evaluate : 1.015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain A residue 26 ASP Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 74 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain D residue 176 GLN Chi-restraints excluded: chain D residue 179 HIS Chi-restraints excluded: chain D residue 319 TYR Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 36 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 26 optimal weight: 2.9990 chunk 78 optimal weight: 0.9990 chunk 12 optimal weight: 2.9990 chunk 23 optimal weight: 0.8980 chunk 85 optimal weight: 1.9990 chunk 35 optimal weight: 1.9990 chunk 87 optimal weight: 5.9990 chunk 10 optimal weight: 0.5980 chunk 15 optimal weight: 0.8980 chunk 74 optimal weight: 0.4980 chunk 4 optimal weight: 3.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 256 ASN E 169 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.169155 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.127667 restraints weight = 11080.863| |-----------------------------------------------------------------------------| r_work (start): 0.3505 rms_B_bonded: 2.43 r_work: 0.3260 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work: 0.3105 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8951 Z= 0.224 Angle : 0.598 13.180 12145 Z= 0.306 Chirality : 0.045 0.427 1396 Planarity : 0.004 0.074 1488 Dihedral : 8.250 96.912 1472 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 2.75 % Allowed : 18.75 % Favored : 78.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % 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: 0.44 (0.26), residues: 1078 helix: 1.27 (0.26), residues: 396 sheet: -0.45 (0.33), residues: 254 loop : 0.01 (0.31), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP D 160 HIS 0.002 0.001 HIS B 142 PHE 0.022 0.001 PHE D 347 TYR 0.013 0.001 TYR E 190 ARG 0.008 0.001 ARG B 137 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2391.12 seconds wall clock time: 43 minutes 15.56 seconds (2595.56 seconds total)