Starting phenix.real_space_refine on Wed Jan 15 08:23:54 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.map" model { file = "/net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vvh_43559/01_2025/8vvh_43559.cif" } resolution = 3.95 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= 0.000 sd= 0.015 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1632 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 27 5.16 5 C 4368 2.51 5 N 1180 2.21 5 O 1302 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 6877 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 2684 Classifications: {'peptide': 364} Incomplete info: {'truncation_to_alanine': 44} Link IDs: {'PTRANS': 17, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 228 Unresolved non-hydrogen dihedrals: 155 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 2, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 7, 'PHE:plan': 1, 'GLU:plan': 11, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 134 Chain: "B" Number of atoms: 2624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 354, 2624 Classifications: {'peptide': 354} Incomplete info: {'truncation_to_alanine': 50} Link IDs: {'PTRANS': 13, 'TRANS': 340} Unresolved non-hydrogen bonds: 201 Unresolved non-hydrogen angles: 249 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ASP:plan': 10, 'TYR:plan': 3, 'HIS:plan': 4, 'PHE:plan': 1, 'GLU:plan': 12, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 140 Chain: "H" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 833 Classifications: {'peptide': 115} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 108} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 19 Chain: "L" Number of atoms: 736 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 726 Classifications: {'peptide': 108} Incomplete info: {'truncation_to_alanine': 30} Link IDs: {'PTRANS': 6, 'TRANS': 101} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 89 Unresolved non-hydrogen angles: 109 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 2, 'PHE:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 48 Conformer: "B" Number of residues, atoms: 108, 726 Classifications: {'peptide': 108} Incomplete info: {'truncation_to_alanine': 30} Link IDs: {'PTRANS': 6, 'TRANS': 101} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 89 Unresolved non-hydrogen angles: 109 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 2, 'PHE:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 48 bond proxies already assigned to first conformer: 728 Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N AHIS L 8 " occ=0.82 ... (18 atoms not shown) pdb=" NE2BHIS L 8 " occ=0.18 Time building chain proxies: 5.67, per 1000 atoms: 0.82 Number of scatterers: 6877 At special positions: 0 Unit cell: (109.568, 123.264, 83.888, 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 27 16.00 O 1302 8.00 N 1180 7.00 C 4368 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 79 " - pdb=" SG CYS A 308 " distance=2.04 Simple disulfide: pdb=" SG CYS B 86 " - pdb=" SG CYS B 321 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 91 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.67 Conformation dependent library (CDL) restraints added in 1.3 seconds 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1754 Finding SS restraints... Secondary structure from input PDB file: 21 helices and 12 sheets defined 28.3% alpha, 16.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.74 Creating SS restraints... Processing helix chain 'A' and resid 36 through 51 removed outlier: 3.507A pdb=" N LYS A 51 " --> pdb=" O ASN A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 70 through 86 removed outlier: 3.627A pdb=" N SER A 85 " --> pdb=" O ASP A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 115 removed outlier: 3.695A pdb=" N SER A 108 " --> pdb=" O PRO A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 130 removed outlier: 3.561A pdb=" N ASP A 130 " --> pdb=" O ILE A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 147 removed outlier: 3.925A pdb=" N GLN A 147 " --> pdb=" O TYR A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 148 through 159 removed outlier: 3.924A pdb=" N PHE A 152 " --> pdb=" O SER A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 185 Processing helix chain 'A' and resid 204 through 212 Processing helix chain 'A' and resid 224 through 238 removed outlier: 4.471A pdb=" N THR A 230 " --> pdb=" O ASP A 226 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL A 231 " --> pdb=" O ASP A 227 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET A 237 " --> pdb=" O ARG A 233 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU A 238 " --> pdb=" O ALA A 234 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 296 removed outlier: 4.068A pdb=" N HIS A 280 " --> pdb=" O ASN A 276 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU A 296 " --> pdb=" O VAL A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 318 through 327 removed outlier: 3.700A pdb=" N SER A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 92 removed outlier: 4.059A pdb=" N ARG B 92 " --> pdb=" O LEU B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 119 Processing helix chain 'B' and resid 130 through 132 No H-bonds generated for 'chain 'B' and resid 130 through 132' Processing helix chain 'B' and resid 150 through 164 removed outlier: 3.587A pdb=" N ALA B 154 " --> pdb=" O ILE B 150 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR B 164 " --> pdb=" O ILE B 160 " (cutoff:3.500A) Processing helix chain 'B' and resid 178 through 192 removed outlier: 3.761A pdb=" N ASN B 192 " --> pdb=" O SER B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 223 removed outlier: 4.015A pdb=" N ILE B 216 " --> pdb=" O GLY B 212 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU B 223 " --> pdb=" O GLN B 219 " (cutoff:3.500A) Processing helix chain 'B' and resid 233 through 248 removed outlier: 3.857A pdb=" N TYR B 239 " --> pdb=" O GLU B 235 " (cutoff:3.500A) Processing helix chain 'B' and resid 259 through 264 removed outlier: 3.908A pdb=" N ALA B 263 " --> pdb=" O PRO B 259 " (cutoff:3.500A) Processing helix chain 'B' and resid 288 through 312 Processing helix chain 'B' and resid 333 through 339 Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 65 removed outlier: 6.357A pdb=" N ILE A 90 " --> pdb=" O LEU A 119 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 193 through 197 removed outlier: 6.854A pdb=" N LEU A 165 " --> pdb=" O LEU A 195 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N PHE A 197 " --> pdb=" O LEU A 165 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL A 167 " --> pdb=" O PHE A 197 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER A 168 " --> pdb=" O SER A 222 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 267 through 271 removed outlier: 6.095A pdb=" N ASN A 355 " --> pdb=" O GLN A 363 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N GLN A 363 " --> pdb=" O ASN A 355 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLN A 357 " --> pdb=" O LEU A 361 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N LEU A 361 " --> pdb=" O GLN A 357 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 69 through 72 removed outlier: 6.328A pdb=" N VAL B 39 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ALA B 38 " --> pdb=" O VAL B 98 " (cutoff:3.500A) removed outlier: 8.258A pdb=" N ALA B 100 " --> pdb=" O ALA B 38 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ILE B 40 " --> pdb=" O ALA B 100 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N PHE B 99 " --> pdb=" O ILE B 126 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N GLY B 128 " --> pdb=" O PHE B 99 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N ASP B 101 " --> pdb=" O GLY B 128 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 202 through 203 removed outlier: 6.308A pdb=" N SER B 170 " --> pdb=" O LEU B 229 " (cutoff:3.500A) removed outlier: 8.089A pdb=" N TYR B 231 " --> pdb=" O SER B 170 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N VAL B 172 " --> pdb=" O TYR B 231 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE B 228 " --> pdb=" O THR B 255 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL B 280 " --> pdb=" O VAL B 258 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU B 362 " --> pdb=" O TRP B 379 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N LEU B 366 " --> pdb=" O ARG B 375 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ARG B 375 " --> pdb=" O LEU B 366 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 343 through 344 removed outlier: 3.951A pdb=" N PHE B 344 " --> pdb=" O ARG B 347 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 20 through 21 removed outlier: 3.718A pdb=" N LEU H 20 " --> pdb=" O LEU H 81 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 51 through 52 Processing sheet with id=AA9, first strand: chain 'H' and resid 39 through 40 Processing sheet with id=AB1, first strand: chain 'L' and resid 4 through 5 Processing sheet with id=AB2, first strand: chain 'L' and resid 46 through 50 removed outlier: 6.631A pdb=" N TRP L 36 " --> pdb=" O VAL L 48 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER L 93 " --> pdb=" O VAL L 100 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL L 100 " --> pdb=" O SER L 93 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 46 through 50 removed outlier: 6.631A pdb=" N TRP L 36 " --> pdb=" O VAL L 48 " (cutoff:3.500A) 253 hydrogen bonds defined for protein. 702 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: 1.76 Time building geometry restraints manager: 1.90 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: 2263 1.34 - 1.46: 1659 1.46 - 1.58: 3053 1.58 - 1.71: 0 1.71 - 1.83: 45 Bond restraints: 7020 Sorted by residual: bond pdb=" CA ILE L 29 " pdb=" CB ILE L 29 " ideal model delta sigma weight residual 1.527 1.547 -0.020 1.31e-02 5.83e+03 2.43e+00 bond pdb=" CA VAL B 258 " pdb=" CB VAL B 258 " ideal model delta sigma weight residual 1.547 1.536 0.011 1.10e-02 8.26e+03 1.02e+00 bond pdb=" CB GLU L 51 " pdb=" CG GLU L 51 " ideal model delta sigma weight residual 1.520 1.549 -0.029 3.00e-02 1.11e+03 9.36e-01 bond pdb=" CB ASP B 138 " pdb=" CG ASP B 138 " ideal model delta sigma weight residual 1.516 1.537 -0.021 2.50e-02 1.60e+03 6.89e-01 bond pdb=" CD GLU L 51 " pdb=" OE1 GLU L 51 " ideal model delta sigma weight residual 1.249 1.234 0.015 1.90e-02 2.77e+03 6.45e-01 ... (remaining 7015 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.66: 9347 1.66 - 3.32: 197 3.32 - 4.98: 31 4.98 - 6.64: 10 6.64 - 8.30: 6 Bond angle restraints: 9591 Sorted by residual: angle pdb=" N VAL B 376 " pdb=" CA VAL B 376 " pdb=" C VAL B 376 " ideal model delta sigma weight residual 113.71 110.66 3.05 9.50e-01 1.11e+00 1.03e+01 angle pdb=" N GLY H 56 " pdb=" CA GLY H 56 " pdb=" C GLY H 56 " ideal model delta sigma weight residual 113.18 120.59 -7.41 2.37e+00 1.78e-01 9.78e+00 angle pdb=" CA ILE L 29 " pdb=" CB ILE L 29 " pdb=" CG1 ILE L 29 " ideal model delta sigma weight residual 110.40 115.64 -5.24 1.70e+00 3.46e-01 9.51e+00 angle pdb=" C GLU A 213 " pdb=" N LEU A 214 " pdb=" CA LEU A 214 " ideal model delta sigma weight residual 121.54 116.32 5.22 1.91e+00 2.74e-01 7.48e+00 angle pdb=" C THR H 23 " pdb=" N VAL H 24 " pdb=" CA VAL H 24 " ideal model delta sigma weight residual 121.97 126.79 -4.82 1.80e+00 3.09e-01 7.16e+00 ... (remaining 9586 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.51: 3545 17.51 - 35.02: 459 35.02 - 52.53: 126 52.53 - 70.04: 18 70.04 - 87.55: 7 Dihedral angle restraints: 4155 sinusoidal: 1429 harmonic: 2726 Sorted by residual: dihedral pdb=" CB CYS H 22 " pdb=" SG CYS H 22 " pdb=" SG CYS H 96 " pdb=" CB CYS H 96 " ideal model delta sinusoidal sigma weight residual -86.00 -133.41 47.41 1 1.00e+01 1.00e-02 3.10e+01 dihedral pdb=" CA GLU A 215 " pdb=" C GLU A 215 " pdb=" N ALA A 216 " pdb=" CA ALA A 216 " ideal model delta harmonic sigma weight residual 180.00 -158.63 -21.37 0 5.00e+00 4.00e-02 1.83e+01 dihedral pdb=" CB CYS L 22 " pdb=" SG CYS L 22 " pdb=" SG CYS L 91 " pdb=" CB CYS L 91 " ideal model delta sinusoidal sigma weight residual 93.00 58.31 34.69 1 1.00e+01 1.00e-02 1.71e+01 ... (remaining 4152 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 825 0.042 - 0.084: 216 0.084 - 0.126: 79 0.126 - 0.169: 7 0.169 - 0.211: 3 Chirality restraints: 1130 Sorted by residual: chirality pdb=" CB ILE B 35 " pdb=" CA ILE B 35 " pdb=" CG1 ILE B 35 " pdb=" CG2 ILE B 35 " both_signs ideal model delta sigma weight residual False 2.64 2.43 0.21 2.00e-01 2.50e+01 1.11e+00 chirality pdb=" CA GLU L 51 " pdb=" N GLU L 51 " pdb=" C GLU L 51 " pdb=" CB GLU L 51 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 8.53e-01 chirality pdb=" CB ILE B 190 " pdb=" CA ILE B 190 " pdb=" CG1 ILE B 190 " pdb=" CG2 ILE B 190 " both_signs ideal model delta sigma weight residual False 2.64 2.46 0.18 2.00e-01 2.50e+01 8.08e-01 ... (remaining 1127 not shown) Planarity restraints: 1230 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 289 " -0.036 5.00e-02 4.00e+02 5.40e-02 4.67e+00 pdb=" N PRO B 290 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO B 290 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO B 290 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY A 318 " -0.025 5.00e-02 4.00e+02 3.81e-02 2.32e+00 pdb=" N PRO A 319 " 0.066 5.00e-02 4.00e+02 pdb=" CA PRO A 319 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO A 319 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR L 50 " -0.008 2.00e-02 2.50e+03 1.05e-02 2.21e+00 pdb=" CG TYR L 50 " 0.026 2.00e-02 2.50e+03 pdb=" CD1 TYR L 50 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR L 50 " -0.010 2.00e-02 2.50e+03 pdb=" CE1 TYR L 50 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR L 50 " 0.001 2.00e-02 2.50e+03 pdb=" CZ TYR L 50 " -0.000 2.00e-02 2.50e+03 pdb=" OH TYR L 50 " 0.001 2.00e-02 2.50e+03 ... (remaining 1227 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 961 2.76 - 3.29: 6587 3.29 - 3.83: 10529 3.83 - 4.36: 10885 4.36 - 4.90: 19889 Nonbonded interactions: 48851 Sorted by model distance: nonbonded pdb=" NH1 ARG L 24 " pdb=" O SER L 26 " model vdw 2.220 3.120 nonbonded pdb=" OG SER B 149 " pdb=" OE1 GLN B 152 " model vdw 2.240 3.040 nonbonded pdb=" O MET B 89 " pdb=" OG SER B 319 " model vdw 2.253 3.040 nonbonded pdb=" ND2 ASN L 32 " pdb=" O TYR L 94 " model vdw 2.283 3.120 nonbonded pdb=" NH2 ARG L 40 " pdb=" O GLU L 84 " model vdw 2.291 3.120 ... (remaining 48846 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=0.18 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 7.230 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: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 19.180 Find NCS groups from input model: 0.080 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: 0.000 Load rotamer database and sin/cos tables:3.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7774 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 : 0.002 0.029 7020 Z= 0.158 Angle : 0.614 8.302 9591 Z= 0.313 Chirality : 0.044 0.211 1130 Planarity : 0.004 0.054 1230 Dihedral : 17.029 87.552 2389 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.21 % Allowed : 7.09 % Favored : 92.70 % Rotamer: Outliers : 0.88 % Allowed : 35.98 % Favored : 63.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.64 (0.27), residues: 934 helix: 1.11 (0.33), residues: 249 sheet: -1.06 (0.36), residues: 222 loop : -2.44 (0.26), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 381 HIS 0.001 0.000 HIS H 54 PHE 0.008 0.001 PHE A 197 TYR 0.026 0.001 TYR L 50 ARG 0.004 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 145 time to evaluate : 0.682 Fit side-chains outliers start: 6 outliers final: 4 residues processed: 147 average time/residue: 0.1602 time to fit residues: 32.5734 Evaluate side-chains 143 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 139 time to evaluate : 0.699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain L residue 51 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 77 optimal weight: 0.4980 chunk 69 optimal weight: 0.0060 chunk 38 optimal weight: 0.9990 chunk 23 optimal weight: 0.0870 chunk 47 optimal weight: 0.8980 chunk 37 optimal weight: 10.0000 chunk 72 optimal weight: 0.3980 chunk 27 optimal weight: 0.1980 chunk 43 optimal weight: 0.9990 chunk 53 optimal weight: 0.8980 chunk 83 optimal weight: 20.0000 overall best weight: 0.2374 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 101 HIS ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 32 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4079 r_free = 0.4079 target = 0.175037 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.145330 restraints weight = 31543.792| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.148573 restraints weight = 21956.991| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3790 r_free = 0.3790 target = 0.148284 restraints weight = 9206.384| |-----------------------------------------------------------------------------| r_work (final): 0.3791 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3791 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3791 r_free = 0.3791 target_work(ls_wunit_k1) = 0.147 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3791 r_free = 0.3791 target_work(ls_wunit_k1) = 0.147 | | occupancies: max = 1.00 min = 0.13 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3791 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7692 moved from start: 0.0770 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 7020 Z= 0.147 Angle : 0.577 13.483 9591 Z= 0.291 Chirality : 0.043 0.156 1130 Planarity : 0.004 0.054 1230 Dihedral : 4.194 35.515 1009 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.21 % Allowed : 6.23 % Favored : 93.56 % Rotamer: Outliers : 5.73 % Allowed : 30.84 % Favored : 63.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.50 (0.27), residues: 934 helix: 1.05 (0.33), residues: 255 sheet: -0.76 (0.37), residues: 211 loop : -2.38 (0.26), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP H 34 HIS 0.001 0.000 HIS A 293 PHE 0.014 0.001 PHE A 152 TYR 0.017 0.001 TYR L 50 ARG 0.008 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 155 time to evaluate : 0.737 Fit side-chains REVERT: A 132 SER cc_start: 0.8837 (OUTLIER) cc_final: 0.8521 (t) REVERT: A 322 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8191 (tttt) REVERT: H 44 LYS cc_start: 0.8602 (mtmm) cc_final: 0.8165 (mptt) outliers start: 39 outliers final: 18 residues processed: 178 average time/residue: 0.1638 time to fit residues: 39.7740 Evaluate side-chains 162 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 142 time to evaluate : 0.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 322 LYS Chi-restraints excluded: chain A residue 364 VAL Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 366 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 3 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 60 optimal weight: 0.5980 chunk 68 optimal weight: 2.9990 chunk 47 optimal weight: 0.9990 chunk 75 optimal weight: 2.9990 chunk 14 optimal weight: 1.9990 chunk 69 optimal weight: 0.7980 chunk 1 optimal weight: 5.9990 chunk 23 optimal weight: 2.9990 chunk 7 optimal weight: 6.9990 chunk 41 optimal weight: 3.9990 chunk 25 optimal weight: 2.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 32 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4000 r_free = 0.4000 target = 0.167510 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.132512 restraints weight = 19853.893| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.135957 restraints weight = 24796.455| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.137731 restraints weight = 11573.300| |-----------------------------------------------------------------------------| r_work (final): 0.3666 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3666 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3666 r_free = 0.3666 target_work(ls_wunit_k1) = 0.137 | | occupancies: max = 1.00 min = 0.13 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3666 r_free = 0.3666 target_work(ls_wunit_k1) = 0.137 | | occupancies: max = 1.00 min = 0.09 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3666 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7880 moved from start: 0.1162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 7020 Z= 0.329 Angle : 0.663 14.098 9591 Z= 0.338 Chirality : 0.045 0.155 1130 Planarity : 0.004 0.057 1230 Dihedral : 4.254 22.930 1002 Min Nonbonded Distance : 2.509 Molprobity Statistics. All-atom Clashscore : 7.37 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.34 % Favored : 90.44 % Rotamer: Outliers : 8.66 % Allowed : 27.90 % Favored : 63.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.75 (0.27), residues: 934 helix: 0.93 (0.32), residues: 253 sheet: -1.00 (0.37), residues: 224 loop : -2.55 (0.26), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 35 HIS 0.004 0.001 HIS H 54 PHE 0.022 0.002 PHE B 169 TYR 0.018 0.001 TYR L 50 ARG 0.003 0.001 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 139 time to evaluate : 0.867 Fit side-chains REVERT: A 322 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8575 (ttmm) outliers start: 59 outliers final: 42 residues processed: 181 average time/residue: 0.1634 time to fit residues: 40.7528 Evaluate side-chains 181 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 138 time to evaluate : 0.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 254 ILE Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 322 LYS Chi-restraints excluded: chain A residue 364 VAL Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 213 ASP Chi-restraints excluded: chain B residue 271 SER Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 332 SER Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 51 GLU Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 88 optimal weight: 10.0000 chunk 3 optimal weight: 6.9990 chunk 11 optimal weight: 0.0270 chunk 48 optimal weight: 0.9980 chunk 89 optimal weight: 6.9990 chunk 42 optimal weight: 2.9990 chunk 28 optimal weight: 4.9990 chunk 34 optimal weight: 0.9980 chunk 32 optimal weight: 0.6980 chunk 35 optimal weight: 0.2980 chunk 22 optimal weight: 0.0070 overall best weight: 0.4056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 358 ASN B 331 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4052 r_free = 0.4052 target = 0.172390 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.143071 restraints weight = 34402.182| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.145047 restraints weight = 25738.652| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.141902 restraints weight = 11378.406| |-----------------------------------------------------------------------------| r_work (final): 0.3714 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3714 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3714 r_free = 0.3714 target_work(ls_wunit_k1) = 0.140 | | occupancies: max = 1.00 min = 0.09 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3714 r_free = 0.3714 target_work(ls_wunit_k1) = 0.140 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3714 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7809 moved from start: 0.1266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 7020 Z= 0.159 Angle : 0.592 14.341 9591 Z= 0.298 Chirality : 0.043 0.164 1130 Planarity : 0.004 0.054 1230 Dihedral : 3.982 21.482 1002 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.77 % Favored : 93.13 % Rotamer: Outliers : 7.64 % Allowed : 29.52 % Favored : 62.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.55 (0.27), residues: 934 helix: 1.09 (0.32), residues: 255 sheet: -0.86 (0.37), residues: 220 loop : -2.44 (0.26), residues: 459 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP H 48 HIS 0.001 0.000 HIS A 67 PHE 0.026 0.001 PHE A 152 TYR 0.014 0.001 TYR L 50 ARG 0.003 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 144 time to evaluate : 0.611 Fit side-chains REVERT: A 322 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8552 (ttmm) REVERT: B 371 ARG cc_start: 0.8008 (mmm-85) cc_final: 0.7742 (mmt90) outliers start: 52 outliers final: 35 residues processed: 182 average time/residue: 0.1984 time to fit residues: 49.5529 Evaluate side-chains 174 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 138 time to evaluate : 0.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 322 LYS Chi-restraints excluded: chain A residue 364 VAL Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 213 ASP Chi-restraints excluded: chain B residue 271 SER Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 366 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 28 optimal weight: 0.7980 chunk 9 optimal weight: 2.9990 chunk 32 optimal weight: 0.8980 chunk 86 optimal weight: 0.7980 chunk 71 optimal weight: 5.9990 chunk 21 optimal weight: 0.9990 chunk 63 optimal weight: 5.9990 chunk 89 optimal weight: 9.9990 chunk 5 optimal weight: 0.8980 chunk 11 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.170270 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.140658 restraints weight = 28703.221| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.141267 restraints weight = 21413.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.138577 restraints weight = 10413.042| |-----------------------------------------------------------------------------| r_work (final): 0.3672 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3672 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3672 r_free = 0.3672 target_work(ls_wunit_k1) = 0.137 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3672 r_free = 0.3672 target_work(ls_wunit_k1) = 0.137 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3672 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.1405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 7020 Z= 0.218 Angle : 0.622 15.171 9591 Z= 0.310 Chirality : 0.044 0.173 1130 Planarity : 0.004 0.056 1230 Dihedral : 4.043 21.794 1002 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.92 % Favored : 90.98 % Rotamer: Outliers : 8.52 % Allowed : 29.07 % Favored : 62.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.56 (0.27), residues: 934 helix: 1.09 (0.33), residues: 255 sheet: -0.89 (0.37), residues: 222 loop : -2.44 (0.26), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP H 48 HIS 0.002 0.000 HIS H 54 PHE 0.013 0.001 PHE B 169 TYR 0.016 0.001 TYR L 50 ARG 0.005 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 139 time to evaluate : 0.773 Fit side-chains REVERT: A 322 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8579 (ttmm) REVERT: L 24 ARG cc_start: 0.8205 (ttm-80) cc_final: 0.7980 (ttm-80) outliers start: 58 outliers final: 43 residues processed: 181 average time/residue: 0.1681 time to fit residues: 41.6754 Evaluate side-chains 179 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 135 time to evaluate : 0.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 272 ILE Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 322 LYS Chi-restraints excluded: chain A residue 326 MET Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 213 ASP Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 83 optimal weight: 0.0020 chunk 74 optimal weight: 2.9990 chunk 29 optimal weight: 0.6980 chunk 73 optimal weight: 7.9990 chunk 13 optimal weight: 2.9990 chunk 31 optimal weight: 0.8980 chunk 79 optimal weight: 6.9990 chunk 38 optimal weight: 9.9990 chunk 2 optimal weight: 0.6980 chunk 67 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 overall best weight: 0.8590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.170083 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.140367 restraints weight = 37778.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3715 r_free = 0.3715 target = 0.142403 restraints weight = 23460.457| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.139696 restraints weight = 10439.314| |-----------------------------------------------------------------------------| r_work (final): 0.3689 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3689 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3689 r_free = 0.3689 target_work(ls_wunit_k1) = 0.138 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3689 r_free = 0.3689 target_work(ls_wunit_k1) = 0.138 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3689 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 0.1518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 7020 Z= 0.215 Angle : 0.632 15.172 9591 Z= 0.313 Chirality : 0.044 0.174 1130 Planarity : 0.004 0.055 1230 Dihedral : 4.114 21.949 1002 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.06 % Favored : 91.84 % Rotamer: Outliers : 8.52 % Allowed : 29.52 % Favored : 61.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.58 (0.27), residues: 934 helix: 1.06 (0.32), residues: 255 sheet: -0.85 (0.37), residues: 219 loop : -2.48 (0.26), residues: 460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP H 34 HIS 0.002 0.000 HIS H 54 PHE 0.016 0.001 PHE B 241 TYR 0.016 0.001 TYR L 50 ARG 0.005 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 140 time to evaluate : 0.777 Fit side-chains REVERT: A 320 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8821 (tt) REVERT: B 239 TYR cc_start: 0.7139 (t80) cc_final: 0.6933 (t80) REVERT: H 44 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8446 (mtmm) REVERT: L 24 ARG cc_start: 0.8239 (ttm-80) cc_final: 0.7922 (ttm-80) outliers start: 58 outliers final: 45 residues processed: 180 average time/residue: 0.1733 time to fit residues: 42.6823 Evaluate side-chains 185 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 138 time to evaluate : 0.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 272 ILE Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 320 LEU Chi-restraints excluded: chain A residue 326 MET Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 213 ASP Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 76 optimal weight: 2.9990 chunk 37 optimal weight: 10.0000 chunk 50 optimal weight: 0.9980 chunk 77 optimal weight: 0.4980 chunk 84 optimal weight: 9.9990 chunk 65 optimal weight: 0.0030 chunk 75 optimal weight: 2.9990 chunk 89 optimal weight: 9.9990 chunk 11 optimal weight: 0.3980 chunk 26 optimal weight: 0.8980 chunk 36 optimal weight: 4.9990 overall best weight: 0.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4042 r_free = 0.4042 target = 0.171873 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.141832 restraints weight = 36495.936| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3734 r_free = 0.3734 target = 0.144127 restraints weight = 23234.421| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3697 r_free = 0.3697 target = 0.140959 restraints weight = 10183.465| |-----------------------------------------------------------------------------| r_work (final): 0.3695 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3695 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3695 r_free = 0.3695 target_work(ls_wunit_k1) = 0.139 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3695 r_free = 0.3695 target_work(ls_wunit_k1) = 0.139 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3695 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7828 moved from start: 0.1539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 7020 Z= 0.173 Angle : 0.625 14.551 9591 Z= 0.308 Chirality : 0.044 0.178 1130 Planarity : 0.004 0.055 1230 Dihedral : 3.992 21.343 1002 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.73 % Favored : 92.16 % Rotamer: Outliers : 7.20 % Allowed : 30.25 % Favored : 62.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.52 (0.27), residues: 934 helix: 1.07 (0.32), residues: 256 sheet: -0.80 (0.37), residues: 220 loop : -2.43 (0.26), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 285 HIS 0.001 0.000 HIS A 67 PHE 0.013 0.001 PHE B 241 TYR 0.015 0.001 TYR L 50 ARG 0.004 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 140 time to evaluate : 0.757 Fit side-chains REVERT: A 132 SER cc_start: 0.8977 (OUTLIER) cc_final: 0.8723 (t) REVERT: A 392 TYR cc_start: 0.6302 (OUTLIER) cc_final: 0.5716 (t80) REVERT: B 239 TYR cc_start: 0.7124 (t80) cc_final: 0.6914 (t80) REVERT: B 371 ARG cc_start: 0.8038 (mmm-85) cc_final: 0.7742 (mmt90) REVERT: H 44 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.8419 (mtmm) REVERT: L 24 ARG cc_start: 0.8228 (ttm-80) cc_final: 0.7878 (ttm-80) outliers start: 49 outliers final: 41 residues processed: 172 average time/residue: 0.1657 time to fit residues: 39.5836 Evaluate side-chains 182 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 138 time to evaluate : 0.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain A residue 392 TYR Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 332 SER Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 9 optimal weight: 0.9980 chunk 24 optimal weight: 0.0270 chunk 50 optimal weight: 0.6980 chunk 49 optimal weight: 0.8980 chunk 39 optimal weight: 0.8980 chunk 42 optimal weight: 1.9990 chunk 58 optimal weight: 0.7980 chunk 54 optimal weight: 0.4980 chunk 35 optimal weight: 1.9990 chunk 15 optimal weight: 0.9980 chunk 11 optimal weight: 0.0070 overall best weight: 0.4056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.173411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3723 r_free = 0.3723 target = 0.141913 restraints weight = 32487.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.144916 restraints weight = 25283.327| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3723 r_free = 0.3723 target = 0.143310 restraints weight = 10048.118| |-----------------------------------------------------------------------------| r_work (final): 0.3727 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3727 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3727 r_free = 0.3727 target_work(ls_wunit_k1) = 0.142 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3727 r_free = 0.3727 target_work(ls_wunit_k1) = 0.142 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3727 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.1638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 7020 Z= 0.165 Angle : 0.625 13.752 9591 Z= 0.308 Chirality : 0.044 0.189 1130 Planarity : 0.004 0.054 1230 Dihedral : 3.893 20.777 1002 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.87 % Favored : 93.02 % Rotamer: Outliers : 7.05 % Allowed : 30.40 % Favored : 62.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.42 (0.27), residues: 934 helix: 1.11 (0.33), residues: 257 sheet: -0.60 (0.38), residues: 215 loop : -2.42 (0.26), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 285 HIS 0.002 0.000 HIS A 67 PHE 0.023 0.001 PHE B 241 TYR 0.020 0.001 TYR B 356 ARG 0.004 0.000 ARG L 24 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 141 time to evaluate : 0.819 Fit side-chains REVERT: A 132 SER cc_start: 0.8950 (OUTLIER) cc_final: 0.8714 (t) REVERT: A 320 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8817 (tt) REVERT: A 392 TYR cc_start: 0.6264 (OUTLIER) cc_final: 0.5678 (t80) REVERT: B 239 TYR cc_start: 0.7185 (t80) cc_final: 0.6958 (t80) REVERT: B 371 ARG cc_start: 0.8005 (mmm-85) cc_final: 0.7579 (mmt90) REVERT: H 44 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8146 (mptt) REVERT: H 60 TYR cc_start: 0.9272 (m-80) cc_final: 0.8893 (m-80) REVERT: L 24 ARG cc_start: 0.8165 (ttm-80) cc_final: 0.7779 (ttm-80) outliers start: 48 outliers final: 40 residues processed: 170 average time/residue: 0.1641 time to fit residues: 38.5826 Evaluate side-chains 183 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 139 time to evaluate : 0.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 320 LEU Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain A residue 392 TYR Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 332 SER Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 51 optimal weight: 0.7980 chunk 6 optimal weight: 2.9990 chunk 53 optimal weight: 2.9990 chunk 30 optimal weight: 5.9990 chunk 56 optimal weight: 2.9990 chunk 80 optimal weight: 3.9990 chunk 40 optimal weight: 0.4980 chunk 4 optimal weight: 1.9990 chunk 76 optimal weight: 2.9990 chunk 90 optimal weight: 0.0770 chunk 8 optimal weight: 0.6980 overall best weight: 0.8140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.171113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.142103 restraints weight = 39074.193| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3743 r_free = 0.3743 target = 0.144851 restraints weight = 27666.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.144661 restraints weight = 10969.316| |-----------------------------------------------------------------------------| r_work (final): 0.3747 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3747 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3747 r_free = 0.3747 target_work(ls_wunit_k1) = 0.144 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3747 r_free = 0.3747 target_work(ls_wunit_k1) = 0.144 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3747 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.1657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 7020 Z= 0.215 Angle : 0.637 13.473 9591 Z= 0.317 Chirality : 0.044 0.178 1130 Planarity : 0.004 0.054 1230 Dihedral : 4.008 21.361 1002 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.59 % Favored : 91.30 % Rotamer: Outliers : 7.49 % Allowed : 29.81 % Favored : 62.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.50 (0.27), residues: 934 helix: 1.09 (0.32), residues: 256 sheet: -0.76 (0.37), residues: 220 loop : -2.43 (0.26), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 285 HIS 0.002 0.000 HIS H 54 PHE 0.019 0.001 PHE B 241 TYR 0.018 0.001 TYR L 50 ARG 0.005 0.000 ARG B 67 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 135 time to evaluate : 0.758 Fit side-chains REVERT: A 132 SER cc_start: 0.8965 (OUTLIER) cc_final: 0.8717 (t) REVERT: A 320 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8794 (tt) REVERT: B 239 TYR cc_start: 0.7191 (t80) cc_final: 0.6930 (t80) REVERT: H 44 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8141 (mptt) REVERT: L 24 ARG cc_start: 0.8152 (ttm-80) cc_final: 0.7898 (ttm-80) REVERT: L 33 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.7682 (p90) outliers start: 51 outliers final: 41 residues processed: 171 average time/residue: 0.1645 time to fit residues: 39.8282 Evaluate side-chains 180 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 135 time to evaluate : 0.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 87 VAL Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 272 ILE Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 320 LEU Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 306 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 332 SER Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 33 TYR Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 13 optimal weight: 0.0970 chunk 41 optimal weight: 0.0670 chunk 49 optimal weight: 0.6980 chunk 75 optimal weight: 0.0070 chunk 14 optimal weight: 0.7980 chunk 35 optimal weight: 0.7980 chunk 71 optimal weight: 2.9990 chunk 79 optimal weight: 4.9990 chunk 37 optimal weight: 0.5980 chunk 6 optimal weight: 4.9990 chunk 67 optimal weight: 0.7980 overall best weight: 0.2934 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.172757 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.144977 restraints weight = 38793.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.146493 restraints weight = 22407.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.143334 restraints weight = 10334.727| |-----------------------------------------------------------------------------| r_work (final): 0.3745 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3745 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3745 r_free = 0.3745 target_work(ls_wunit_k1) = 0.143 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3745 r_free = 0.3745 target_work(ls_wunit_k1) = 0.143 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3745 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.1713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 7020 Z= 0.160 Angle : 0.622 13.363 9591 Z= 0.307 Chirality : 0.043 0.186 1130 Planarity : 0.004 0.054 1230 Dihedral : 3.862 20.641 1002 Min Nonbonded Distance : 2.530 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.98 % Favored : 92.91 % Rotamer: Outliers : 5.87 % Allowed : 31.42 % Favored : 62.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.36 (0.27), residues: 934 helix: 1.14 (0.33), residues: 257 sheet: -0.52 (0.38), residues: 215 loop : -2.39 (0.26), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 285 HIS 0.003 0.000 HIS A 67 PHE 0.023 0.001 PHE B 241 TYR 0.015 0.001 TYR L 50 ARG 0.004 0.000 ARG B 67 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1868 Ramachandran restraints generated. 934 Oldfield, 0 Emsley, 934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 139 time to evaluate : 0.727 Fit side-chains REVERT: A 132 SER cc_start: 0.8935 (OUTLIER) cc_final: 0.8710 (t) REVERT: A 320 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8801 (tt) REVERT: B 371 ARG cc_start: 0.7973 (mmm-85) cc_final: 0.7661 (mmt90) REVERT: H 44 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8091 (mptt) REVERT: H 60 TYR cc_start: 0.9252 (m-80) cc_final: 0.8933 (m-80) REVERT: L 24 ARG cc_start: 0.8116 (ttm-80) cc_final: 0.7879 (ttm-80) REVERT: L 33 TYR cc_start: 0.8004 (OUTLIER) cc_final: 0.7727 (p90) outliers start: 40 outliers final: 36 residues processed: 163 average time/residue: 0.1561 time to fit residues: 35.3852 Evaluate side-chains 177 residues out of total 822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 137 time to evaluate : 0.771 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain A residue 261 TYR Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 320 LEU Chi-restraints excluded: chain A residue 371 HIS Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 159 ASN Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 342 VAL Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain H residue 44 LYS Chi-restraints excluded: chain H residue 54 HIS Chi-restraints excluded: chain H residue 58 THR Chi-restraints excluded: chain H residue 74 LYS Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain L residue 1 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 22 CYS Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 32 ASN Chi-restraints excluded: chain L residue 33 TYR Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 47 THR Chi-restraints excluded: chain L residue 100 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 32 optimal weight: 0.8980 chunk 40 optimal weight: 0.7980 chunk 45 optimal weight: 0.0070 chunk 22 optimal weight: 0.3980 chunk 20 optimal weight: 0.8980 chunk 60 optimal weight: 0.5980 chunk 69 optimal weight: 0.7980 chunk 4 optimal weight: 2.9990 chunk 49 optimal weight: 0.9980 chunk 36 optimal weight: 4.9990 chunk 76 optimal weight: 0.0470 overall best weight: 0.3696 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.174263 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3769 r_free = 0.3769 target = 0.145789 restraints weight = 32933.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.146367 restraints weight = 20951.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.142982 restraints weight = 10523.087| |-----------------------------------------------------------------------------| r_work (final): 0.3722 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3722 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3722 r_free = 0.3722 target_work(ls_wunit_k1) = 0.141 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3722 r_free = 0.3722 target_work(ls_wunit_k1) = 0.141 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 10 | |-----------------------------------------------------------------------------| r_final: 0.3722 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7794 moved from start: 0.1795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 7020 Z= 0.166 Angle : 0.621 13.275 9591 Z= 0.306 Chirality : 0.043 0.189 1130 Planarity : 0.004 0.054 1230 Dihedral : 3.803 19.899 1002 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.20 % Favored : 92.70 % Rotamer: Outliers : 5.73 % Allowed : 31.86 % Favored : 62.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.38 % 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: -1.31 (0.27), residues: 934 helix: 1.16 (0.33), residues: 257 sheet: -0.45 (0.38), residues: 215 loop : -2.36 (0.26), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 285 HIS 0.003 0.000 HIS A 67 PHE 0.024 0.001 PHE B 241 TYR 0.022 0.001 TYR B 239 ARG 0.005 0.000 ARG B 67 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2522.41 seconds wall clock time: 46 minutes 24.37 seconds (2784.37 seconds total)