Starting phenix.real_space_refine on Wed May 14 01:52:04 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.cif Found real_map, /net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.68 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.map" model { file = "/net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8j80_36055/05_2025/8j80_36055.cif" } resolution = 2.68 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 ------------------------------------------------------------------------------- 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= 0.013 sd= 0.082 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 1 6.06 5 S 48 5.16 5 C 7149 2.51 5 N 1862 2.21 5 O 2112 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 11172 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2281 Classifications: {'peptide': 290} Link IDs: {'PTRANS': 9, 'TRANS': 280} Chain breaks: 1 Chain: "C" Number of atoms: 1672 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1672 Classifications: {'peptide': 215} Link IDs: {'PCIS': 4, 'PTRANS': 7, 'TRANS': 203} Chain: "E" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1642 Classifications: {'peptide': 218} Link IDs: {'PCIS': 3, 'PTRANS': 11, 'TRANS': 203} Chain: "B" Number of atoms: 2262 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2262 Classifications: {'peptide': 288} Link IDs: {'PTRANS': 8, 'TRANS': 279} Chain breaks: 1 Chain: "F" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1642 Classifications: {'peptide': 218} Link IDs: {'PCIS': 3, 'PTRANS': 11, 'TRANS': 203} Chain: "D" Number of atoms: 1672 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1672 Classifications: {'peptide': 215} Link IDs: {'PCIS': 4, 'PTRANS': 7, 'TRANS': 203} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 7.18, per 1000 atoms: 0.64 Number of scatterers: 11172 At special positions: 0 Unit cell: (89.832, 112.684, 159.176, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 1 29.99 S 48 16.00 O 2112 8.00 N 1862 7.00 C 7149 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS C 23 " - pdb=" SG CYS C 92 " distance=2.04 Simple disulfide: pdb=" SG CYS C 138 " - pdb=" SG CYS C 198 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 95 " distance=2.03 Simple disulfide: pdb=" SG CYS E 145 " - pdb=" SG CYS E 200 " distance=2.04 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 95 " distance=2.03 Simple disulfide: pdb=" SG CYS F 145 " - pdb=" SG CYS F 200 " distance=2.03 Simple disulfide: pdb=" SG CYS D 23 " - pdb=" SG CYS D 92 " distance=2.04 Simple disulfide: pdb=" SG CYS D 138 " - pdb=" SG CYS D 198 " 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: 3.06 Conformation dependent library (CDL) restraints added in 1.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B 401 " pdb="ZN ZN B 401 " - pdb=" NE2 HIS B 70 " pdb="ZN ZN B 401 " - pdb=" ND1 HIS B 164 " 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2698 Finding SS restraints... Secondary structure from input PDB file: 33 helices and 26 sheets defined 33.2% alpha, 35.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.60 Creating SS restraints... Processing helix chain 'A' and resid 22 through 32 removed outlier: 3.842A pdb=" N PHE A 26 " --> pdb=" O ILE A 22 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG A 27 " --> pdb=" O SER A 23 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER A 28 " --> pdb=" O GLY A 24 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP A 32 " --> pdb=" O SER A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 58 Processing helix chain 'A' and resid 60 through 89 removed outlier: 3.599A pdb=" N LEU A 64 " --> pdb=" O ASN A 60 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N SER A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LYS A 89 " --> pdb=" O SER A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 129 removed outlier: 3.967A pdb=" N VAL A 105 " --> pdb=" O VAL A 101 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU A 125 " --> pdb=" O PHE A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 159 Processing helix chain 'A' and resid 160 through 163 removed outlier: 3.684A pdb=" N GLY A 163 " --> pdb=" O LYS A 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 160 through 163' Processing helix chain 'A' and resid 230 through 260 removed outlier: 3.774A pdb=" N LEU A 234 " --> pdb=" O SER A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 294 removed outlier: 3.668A pdb=" N ILE A 269 " --> pdb=" O ILE A 265 " (cutoff:3.500A) Proline residue: A 284 - end of helix Processing helix chain 'A' and resid 298 through 303 removed outlier: 4.419A pdb=" N ASN A 303 " --> pdb=" O PRO A 299 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 314 Processing helix chain 'A' and resid 347 through 363 Processing helix chain 'C' and resid 83 through 87 removed outlier: 3.831A pdb=" N ALA C 87 " --> pdb=" O ALA C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 132 Processing helix chain 'C' and resid 186 through 193 removed outlier: 3.829A pdb=" N HIS C 193 " --> pdb=" O GLU C 189 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 90 removed outlier: 3.638A pdb=" N THR E 90 " --> pdb=" O ALA E 87 " (cutoff:3.500A) Processing helix chain 'E' and resid 161 through 163 No H-bonds generated for 'chain 'E' and resid 161 through 163' Processing helix chain 'B' and resid 24 through 32 removed outlier: 3.755A pdb=" N SER B 28 " --> pdb=" O GLY B 24 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LEU B 30 " --> pdb=" O PHE B 26 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER B 31 " --> pdb=" O ARG B 27 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP B 32 " --> pdb=" O SER B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 33 through 59 removed outlier: 3.534A pdb=" N LEU B 46 " --> pdb=" O LEU B 42 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER B 47 " --> pdb=" O CYS B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 62 through 89 removed outlier: 3.655A pdb=" N ILE B 78 " --> pdb=" O ASP B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 102 through 132 removed outlier: 3.525A pdb=" N THR B 118 " --> pdb=" O PHE B 114 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER B 124 " --> pdb=" O PHE B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 158 Processing helix chain 'B' and resid 234 through 241 Processing helix chain 'B' and resid 241 through 260 removed outlier: 5.095A pdb=" N GLY B 247 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N SER B 248 " --> pdb=" O ASP B 244 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 294 removed outlier: 3.910A pdb=" N ILE B 269 " --> pdb=" O ILE B 265 " (cutoff:3.500A) Proline residue: B 284 - end of helix Processing helix chain 'B' and resid 298 through 303 removed outlier: 4.558A pdb=" N ASN B 303 " --> pdb=" O PRO B 299 " (cutoff:3.500A) Processing helix chain 'B' and resid 304 through 314 Processing helix chain 'B' and resid 347 through 362 Processing helix chain 'F' and resid 61 through 64 Processing helix chain 'F' and resid 86 through 90 removed outlier: 3.555A pdb=" N THR F 90 " --> pdb=" O ALA F 87 " (cutoff:3.500A) Processing helix chain 'F' and resid 191 through 193 No H-bonds generated for 'chain 'F' and resid 191 through 193' Processing helix chain 'D' and resid 83 through 87 removed outlier: 3.518A pdb=" N ASP D 86 " --> pdb=" O GLU D 83 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA D 87 " --> pdb=" O ALA D 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 83 through 87' Processing helix chain 'D' and resid 125 through 132 Processing helix chain 'D' and resid 187 through 193 removed outlier: 3.920A pdb=" N HIS D 193 " --> pdb=" O GLU D 189 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 318 through 330 removed outlier: 5.698A pdb=" N LEU A 321 " --> pdb=" O ILE A 341 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ILE A 341 " --> pdb=" O LEU A 321 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N GLU A 323 " --> pdb=" O LYS A 339 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LYS A 339 " --> pdb=" O GLU A 323 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N VAL A 333 " --> pdb=" O LEU A 329 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 4 through 7 Processing sheet with id=AA3, first strand: chain 'C' and resid 10 through 14 removed outlier: 6.559A pdb=" N LEU C 11 " --> pdb=" O GLU C 109 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N LYS C 111 " --> pdb=" O LEU C 11 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N VAL C 13 " --> pdb=" O LYS C 111 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N MET C 37 " --> pdb=" O TYR C 53 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N TYR C 53 " --> pdb=" O MET C 37 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N TRP C 39 " --> pdb=" O LEU C 51 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 10 through 14 removed outlier: 6.559A pdb=" N LEU C 11 " --> pdb=" O GLU C 109 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N LYS C 111 " --> pdb=" O LEU C 11 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N VAL C 13 " --> pdb=" O LYS C 111 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N THR C 101 " --> pdb=" O GLN C 94 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 30 through 31 Processing sheet with id=AA6, first strand: chain 'C' and resid 118 through 122 removed outlier: 5.841A pdb=" N TYR C 177 " --> pdb=" O ASN C 142 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 157 through 159 removed outlier: 4.458A pdb=" N TRP C 152 " --> pdb=" O ARG C 159 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AA9, first strand: chain 'E' and resid 11 through 12 removed outlier: 6.612A pdb=" N VAL E 34 " --> pdb=" O VAL E 50 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N VAL E 50 " --> pdb=" O VAL E 34 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N TRP E 36 " --> pdb=" O LEU E 48 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 11 through 12 Processing sheet with id=AB2, first strand: chain 'E' and resid 125 through 129 removed outlier: 5.880A pdb=" N TYR E 180 " --> pdb=" O GLY E 149 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 125 through 129 removed outlier: 5.880A pdb=" N TYR E 180 " --> pdb=" O GLY E 149 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 156 through 159 Processing sheet with id=AB5, first strand: chain 'B' and resid 318 through 330 removed outlier: 5.669A pdb=" N LEU B 321 " --> pdb=" O ILE B 341 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ILE B 341 " --> pdb=" O LEU B 321 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLU B 323 " --> pdb=" O LYS B 339 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LYS B 339 " --> pdb=" O GLU B 323 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL B 333 " --> pdb=" O LEU B 329 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 3 through 7 Processing sheet with id=AB7, first strand: chain 'F' and resid 11 through 12 removed outlier: 6.530A pdb=" N VAL F 34 " --> pdb=" O VAL F 50 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N VAL F 50 " --> pdb=" O VAL F 34 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N TRP F 36 " --> pdb=" O LEU F 48 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 11 through 12 removed outlier: 3.929A pdb=" N TYR F 107 " --> pdb=" O ARG F 97 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 125 through 129 removed outlier: 6.219A pdb=" N TYR F 180 " --> pdb=" O GLY F 149 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 125 through 129 removed outlier: 6.219A pdb=" N TYR F 180 " --> pdb=" O GLY F 149 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 156 through 159 Processing sheet with id=AC3, first strand: chain 'D' and resid 4 through 7 Processing sheet with id=AC4, first strand: chain 'D' and resid 10 through 14 removed outlier: 6.530A pdb=" N MET D 37 " --> pdb=" O TYR D 53 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N TYR D 53 " --> pdb=" O MET D 37 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N TRP D 39 " --> pdb=" O LEU D 51 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 10 through 14 removed outlier: 3.712A pdb=" N THR D 101 " --> pdb=" O GLN D 94 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 30 through 31 Processing sheet with id=AC7, first strand: chain 'D' and resid 118 through 122 removed outlier: 5.790A pdb=" N TYR D 177 " --> pdb=" O ASN D 142 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 157 through 159 removed outlier: 4.577A pdb=" N TRP D 152 " --> pdb=" O ARG D 159 " (cutoff:3.500A) 663 hydrogen bonds defined for protein. 1809 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: 3.79 Time building geometry restraints manager: 3.55 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: 3523 1.34 - 1.46: 2537 1.46 - 1.58: 5313 1.58 - 1.70: 0 1.70 - 1.82: 70 Bond restraints: 11443 Sorted by residual: bond pdb=" N HIS B 138 " pdb=" CA HIS B 138 " ideal model delta sigma weight residual 1.457 1.490 -0.033 1.19e-02 7.06e+03 7.56e+00 bond pdb=" CA PRO A 133 " pdb=" C PRO A 133 " ideal model delta sigma weight residual 1.517 1.541 -0.024 9.30e-03 1.16e+04 6.80e+00 bond pdb=" N ASP A 135 " pdb=" CA ASP A 135 " ideal model delta sigma weight residual 1.458 1.488 -0.030 1.19e-02 7.06e+03 6.34e+00 bond pdb=" N MET E 140 " pdb=" CA MET E 140 " ideal model delta sigma weight residual 1.454 1.485 -0.031 1.23e-02 6.61e+03 6.17e+00 bond pdb=" N VAL A 136 " pdb=" CA VAL A 136 " ideal model delta sigma weight residual 1.457 1.488 -0.031 1.25e-02 6.40e+03 6.17e+00 ... (remaining 11438 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.20: 15274 2.20 - 4.40: 246 4.40 - 6.61: 48 6.61 - 8.81: 7 8.81 - 11.01: 4 Bond angle restraints: 15579 Sorted by residual: angle pdb=" N PRO A 133 " pdb=" CA PRO A 133 " pdb=" C PRO A 133 " ideal model delta sigma weight residual 110.70 115.54 -4.84 1.22e+00 6.72e-01 1.57e+01 angle pdb=" CA PRO A 133 " pdb=" C PRO A 133 " pdb=" N PRO A 134 " ideal model delta sigma weight residual 117.93 122.38 -4.45 1.20e+00 6.94e-01 1.38e+01 angle pdb=" CA ASP B 267 " pdb=" CB ASP B 267 " pdb=" CG ASP B 267 " ideal model delta sigma weight residual 112.60 116.03 -3.43 1.00e+00 1.00e+00 1.18e+01 angle pdb=" CA MET C 179 " pdb=" CB MET C 179 " pdb=" CG MET C 179 " ideal model delta sigma weight residual 114.10 120.44 -6.34 2.00e+00 2.50e-01 1.00e+01 angle pdb=" CA LEU C 129 " pdb=" CB LEU C 129 " pdb=" CG LEU C 129 " ideal model delta sigma weight residual 116.30 127.31 -11.01 3.50e+00 8.16e-02 9.89e+00 ... (remaining 15574 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 5869 17.99 - 35.99: 659 35.99 - 53.98: 167 53.98 - 71.98: 48 71.98 - 89.97: 13 Dihedral angle restraints: 6756 sinusoidal: 2570 harmonic: 4186 Sorted by residual: dihedral pdb=" CB CYS E 145 " pdb=" SG CYS E 145 " pdb=" SG CYS E 200 " pdb=" CB CYS E 200 " ideal model delta sinusoidal sigma weight residual 93.00 49.18 43.82 1 1.00e+01 1.00e-02 2.67e+01 dihedral pdb=" CB CYS D 138 " pdb=" SG CYS D 138 " pdb=" SG CYS D 198 " pdb=" CB CYS D 198 " ideal model delta sinusoidal sigma weight residual -86.00 -124.02 38.02 1 1.00e+01 1.00e-02 2.04e+01 dihedral pdb=" CA TYR E 94 " pdb=" C TYR E 94 " pdb=" N CYS E 95 " pdb=" CA CYS E 95 " ideal model delta harmonic sigma weight residual 180.00 160.90 19.10 0 5.00e+00 4.00e-02 1.46e+01 ... (remaining 6753 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 1328 0.049 - 0.099: 345 0.099 - 0.148: 97 0.148 - 0.197: 9 0.197 - 0.246: 4 Chirality restraints: 1783 Sorted by residual: chirality pdb=" CA ASP B 267 " pdb=" N ASP B 267 " pdb=" C ASP B 267 " pdb=" CB ASP B 267 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.51e+00 chirality pdb=" CB VAL F 188 " pdb=" CA VAL F 188 " pdb=" CG1 VAL F 188 " pdb=" CG2 VAL F 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.40 -0.23 2.00e-01 2.50e+01 1.30e+00 chirality pdb=" CA VAL A 136 " pdb=" N VAL A 136 " pdb=" C VAL A 136 " pdb=" CB VAL A 136 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 1780 not shown) Planarity restraints: 1973 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 140 " 0.435 9.50e-02 1.11e+02 1.95e-01 2.34e+01 pdb=" NE ARG B 140 " -0.027 2.00e-02 2.50e+03 pdb=" CZ ARG B 140 " -0.001 2.00e-02 2.50e+03 pdb=" NH1 ARG B 140 " -0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG B 140 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 287 " -0.264 9.50e-02 1.11e+02 1.18e-01 8.61e+00 pdb=" NE ARG A 287 " 0.016 2.00e-02 2.50e+03 pdb=" CZ ARG A 287 " 0.000 2.00e-02 2.50e+03 pdb=" NH1 ARG A 287 " 0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG A 287 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL F 188 " -0.038 5.00e-02 4.00e+02 5.78e-02 5.35e+00 pdb=" N PRO F 189 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO F 189 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO F 189 " -0.032 5.00e-02 4.00e+02 ... (remaining 1970 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 76 2.57 - 3.15: 8703 3.15 - 3.74: 18060 3.74 - 4.32: 25536 4.32 - 4.90: 41560 Nonbonded interactions: 93935 Sorted by model distance: nonbonded pdb=" OD2 ASP B 74 " pdb="ZN ZN B 401 " model vdw 1.989 2.230 nonbonded pdb=" OD2 ASP B 244 " pdb="ZN ZN B 401 " model vdw 2.027 2.230 nonbonded pdb=" OD1 ASP B 74 " pdb="ZN ZN B 401 " model vdw 2.074 2.230 nonbonded pdb=" OD1 ASP A 74 " pdb=" NE2 HIS A 240 " model vdw 2.256 3.120 nonbonded pdb=" O VAL A 318 " pdb=" NH1 ARG E 56 " model vdw 2.257 3.120 ... (remaining 93930 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 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 22 through 163 or resid 233 through 376)) selection = (chain 'B' and (resid 22 through 163 or resid 233 through 376)) } ncs_group { reference = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.900 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: 0.010 Extract box with map and model: 0.510 Check model and map are aligned: 0.090 Set scattering table: 0.120 Process input model: 31.400 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.050 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:11.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6898 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 : 0.006 0.250 11453 Z= 0.247 Angle : 0.729 11.009 15595 Z= 0.387 Chirality : 0.048 0.246 1783 Planarity : 0.007 0.195 1973 Dihedral : 17.007 89.971 4034 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 3.05 % Allowed : 25.06 % Favored : 71.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.22), residues: 1428 helix: 0.84 (0.26), residues: 417 sheet: 0.68 (0.23), residues: 479 loop : -0.32 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP F 159 HIS 0.007 0.001 HIS A 240 PHE 0.024 0.002 PHE D 36 TYR 0.024 0.002 TYR C 91 ARG 0.018 0.001 ARG D 18 Details of bonding type rmsd hydrogen bonds : bond 0.13077 ( 615) hydrogen bonds : angle 6.40935 ( 1809) metal coordination : bond 0.24874 ( 2) SS BOND : bond 0.00465 ( 8) SS BOND : angle 1.02485 ( 16) covalent geometry : bond 0.00465 (11443) covalent geometry : angle 0.72836 (15579) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 159 time to evaluate : 1.296 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 231 ARG cc_start: 0.7207 (mmm-85) cc_final: 0.6983 (tmm-80) REVERT: A 287 ARG cc_start: 0.7360 (ttp-170) cc_final: 0.6152 (mmp-170) REVERT: A 322 GLN cc_start: 0.7785 (pt0) cc_final: 0.7083 (pm20) REVERT: C 10 SER cc_start: 0.8380 (t) cc_final: 0.8078 (m) REVERT: C 11 LEU cc_start: 0.7358 (tt) cc_final: 0.6943 (pt) REVERT: C 58 LEU cc_start: 0.8537 (mt) cc_final: 0.8270 (mm) REVERT: C 72 ARG cc_start: 0.6186 (ttm-80) cc_final: 0.5133 (mtp85) REVERT: C 97 GLU cc_start: 0.7623 (tt0) cc_final: 0.6391 (tm-30) REVERT: E 5 GLN cc_start: 0.7150 (mt0) cc_final: 0.6491 (mp10) REVERT: E 94 TYR cc_start: 0.7492 (m-80) cc_final: 0.7281 (m-80) REVERT: B 48 PHE cc_start: 0.7940 (t80) cc_final: 0.7740 (t80) REVERT: B 89 LYS cc_start: 0.7483 (mttp) cc_final: 0.7268 (mttp) REVERT: B 287 ARG cc_start: 0.6777 (ttm110) cc_final: 0.5405 (mmt180) REVERT: B 288 GLU cc_start: 0.7031 (tt0) cc_final: 0.6595 (tm-30) REVERT: B 303 ASN cc_start: 0.7708 (m-40) cc_final: 0.7470 (m110) REVERT: B 307 GLN cc_start: 0.6282 (tm-30) cc_final: 0.6013 (tp-100) REVERT: B 310 GLN cc_start: 0.7587 (tt0) cc_final: 0.6559 (mm110) REVERT: F 3 GLN cc_start: 0.7321 (tt0) cc_final: 0.6322 (tm-30) REVERT: F 46 GLU cc_start: 0.6689 (mt-10) cc_final: 0.6213 (mt-10) REVERT: D 72 ARG cc_start: 0.6486 (mtm-85) cc_final: 0.5911 (mtp85) REVERT: D 203 LYS cc_start: 0.8815 (tmmm) cc_final: 0.8348 (tmmt) outliers start: 38 outliers final: 14 residues processed: 189 average time/residue: 1.1018 time to fit residues: 226.9676 Evaluate side-chains 143 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 129 time to evaluate : 1.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain C residue 7 SER Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain E residue 53 SER Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 70 SER Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 174 ASP Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 119 optimal weight: 9.9990 chunk 106 optimal weight: 4.9990 chunk 59 optimal weight: 0.9980 chunk 36 optimal weight: 5.9990 chunk 72 optimal weight: 9.9990 chunk 57 optimal weight: 0.9990 chunk 110 optimal weight: 30.0000 chunk 42 optimal weight: 8.9990 chunk 67 optimal weight: 4.9990 chunk 82 optimal weight: 40.0000 chunk 128 optimal weight: 2.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 ASN A 161 HIS A 232 GLN A 303 ASN A 310 GLN A 325 HIS A 356 HIS C 57 ASN C 141 ASN E 73 ASN E 83 ASN E 160 ASN E 204 HIS B 137 HIS B 260 ASN B 356 HIS F 73 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 204 HIS ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 149 ASN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4653 r_free = 0.4653 target = 0.248893 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.4508 r_free = 0.4508 target = 0.232376 restraints weight = 10984.641| |-----------------------------------------------------------------------------| r_work (start): 0.4509 rms_B_bonded: 0.75 r_work: 0.4384 rms_B_bonded: 1.43 restraints_weight: 0.5000 r_work: 0.4345 rms_B_bonded: 2.06 restraints_weight: 0.2500 r_work (final): 0.4345 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6559 moved from start: 0.1409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 11453 Z= 0.195 Angle : 0.622 8.553 15595 Z= 0.325 Chirality : 0.046 0.276 1783 Planarity : 0.005 0.050 1973 Dihedral : 6.238 93.508 1566 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 4.82 % Allowed : 23.29 % Favored : 71.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.22), residues: 1428 helix: 1.44 (0.25), residues: 420 sheet: 0.86 (0.23), residues: 479 loop : -0.22 (0.26), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP F 52 HIS 0.006 0.001 HIS A 240 PHE 0.019 0.002 PHE A 359 TYR 0.017 0.002 TYR F 94 ARG 0.012 0.001 ARG C 159 Details of bonding type rmsd hydrogen bonds : bond 0.04536 ( 615) hydrogen bonds : angle 4.82561 ( 1809) metal coordination : bond 0.00265 ( 2) SS BOND : bond 0.00374 ( 8) SS BOND : angle 0.93414 ( 16) covalent geometry : bond 0.00443 (11443) covalent geometry : angle 0.62195 (15579) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 140 time to evaluate : 1.351 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 376 MET cc_start: 0.7092 (OUTLIER) cc_final: 0.6226 (tpt) REVERT: D 32 TYR cc_start: 0.7448 (OUTLIER) cc_final: 0.6651 (m-10) outliers start: 60 outliers final: 21 residues processed: 178 average time/residue: 1.2689 time to fit residues: 244.2973 Evaluate side-chains 157 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 134 time to evaluate : 1.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 53 SER Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 72 ASP Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 264 MET Chi-restraints excluded: chain B residue 283 ILE Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 376 MET Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 23 optimal weight: 4.9990 chunk 79 optimal weight: 0.9990 chunk 6 optimal weight: 0.9980 chunk 115 optimal weight: 6.9990 chunk 58 optimal weight: 9.9990 chunk 29 optimal weight: 3.9990 chunk 140 optimal weight: 30.0000 chunk 36 optimal weight: 9.9990 chunk 116 optimal weight: 6.9990 chunk 65 optimal weight: 10.0000 chunk 106 optimal weight: 3.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN E 83 ASN E 110 GLN D 128 GLN D 165 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4702 r_free = 0.4702 target = 0.252301 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4426 r_free = 0.4426 target = 0.220630 restraints weight = 11421.064| |-----------------------------------------------------------------------------| r_work (start): 0.4429 rms_B_bonded: 1.35 r_work: 0.4199 rms_B_bonded: 2.09 restraints_weight: 0.5000 r_work: 0.4162 rms_B_bonded: 2.61 restraints_weight: 0.2500 r_work (final): 0.4162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7122 moved from start: 0.1945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 11453 Z= 0.191 Angle : 0.601 7.438 15595 Z= 0.314 Chirality : 0.045 0.274 1783 Planarity : 0.005 0.050 1973 Dihedral : 5.545 59.923 1557 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 4.10 % Allowed : 23.69 % Favored : 72.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.05 (0.22), residues: 1428 helix: 1.58 (0.25), residues: 421 sheet: 0.92 (0.23), residues: 476 loop : -0.15 (0.27), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP F 52 HIS 0.010 0.001 HIS B 137 PHE 0.018 0.002 PHE C 36 TYR 0.017 0.002 TYR F 94 ARG 0.006 0.001 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.04326 ( 615) hydrogen bonds : angle 4.59367 ( 1809) metal coordination : bond 0.00568 ( 2) SS BOND : bond 0.00380 ( 8) SS BOND : angle 0.85695 ( 16) covalent geometry : bond 0.00436 (11443) covalent geometry : angle 0.60103 (15579) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 132 time to evaluate : 1.229 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7735 (tt0) REVERT: E 5 GLN cc_start: 0.7151 (OUTLIER) cc_final: 0.6828 (mp10) REVERT: B 322 GLN cc_start: 0.8018 (OUTLIER) cc_final: 0.7537 (mt0) REVERT: B 376 MET cc_start: 0.7345 (OUTLIER) cc_final: 0.6542 (tpt) REVERT: D 32 TYR cc_start: 0.7491 (OUTLIER) cc_final: 0.6798 (m-10) outliers start: 51 outliers final: 21 residues processed: 165 average time/residue: 1.2716 time to fit residues: 226.0926 Evaluate side-chains 157 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 131 time to evaluate : 1.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 53 SER Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 72 ASP Chi-restraints excluded: chain E residue 92 ILE Chi-restraints excluded: chain E residue 110 GLN Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain B residue 376 MET Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 123 optimal weight: 7.9990 chunk 136 optimal weight: 4.9990 chunk 5 optimal weight: 4.9990 chunk 85 optimal weight: 40.0000 chunk 93 optimal weight: 0.3980 chunk 29 optimal weight: 3.9990 chunk 118 optimal weight: 50.0000 chunk 31 optimal weight: 20.0000 chunk 104 optimal weight: 2.9990 chunk 32 optimal weight: 0.9980 chunk 117 optimal weight: 40.0000 overall best weight: 2.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN E 201 ASN B 111 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4707 r_free = 0.4707 target = 0.252662 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.4418 r_free = 0.4418 target = 0.219532 restraints weight = 11311.885| |-----------------------------------------------------------------------------| r_work (start): 0.4418 rms_B_bonded: 1.53 r_work: 0.4176 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.4134 rms_B_bonded: 3.13 restraints_weight: 0.2500 r_work (final): 0.4134 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7160 moved from start: 0.2152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 11453 Z= 0.175 Angle : 0.591 8.617 15595 Z= 0.306 Chirality : 0.045 0.249 1783 Planarity : 0.005 0.053 1973 Dihedral : 5.524 58.989 1557 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 4.10 % Allowed : 23.69 % Favored : 72.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.17 (0.22), residues: 1428 helix: 1.70 (0.25), residues: 421 sheet: 1.04 (0.23), residues: 478 loop : -0.15 (0.27), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP F 52 HIS 0.008 0.001 HIS B 137 PHE 0.017 0.002 PHE C 36 TYR 0.017 0.002 TYR F 94 ARG 0.007 0.001 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.04115 ( 615) hydrogen bonds : angle 4.47549 ( 1809) metal coordination : bond 0.00443 ( 2) SS BOND : bond 0.00373 ( 8) SS BOND : angle 0.81532 ( 16) covalent geometry : bond 0.00398 (11443) covalent geometry : angle 0.59023 (15579) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 132 time to evaluate : 1.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7795 (tt0) REVERT: E 18 LEU cc_start: 0.8140 (tp) cc_final: 0.7625 (tp) REVERT: D 32 TYR cc_start: 0.7508 (OUTLIER) cc_final: 0.6820 (m-10) outliers start: 51 outliers final: 24 residues processed: 162 average time/residue: 1.1988 time to fit residues: 210.2927 Evaluate side-chains 154 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 128 time to evaluate : 1.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 53 SER Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 72 ASP Chi-restraints excluded: chain E residue 92 ILE Chi-restraints excluded: chain E residue 110 GLN Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 164 HIS Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 79 optimal weight: 0.8980 chunk 39 optimal weight: 6.9990 chunk 96 optimal weight: 0.5980 chunk 19 optimal weight: 0.9990 chunk 105 optimal weight: 0.7980 chunk 123 optimal weight: 0.9980 chunk 15 optimal weight: 1.9990 chunk 115 optimal weight: 30.0000 chunk 95 optimal weight: 3.9990 chunk 82 optimal weight: 30.0000 chunk 61 optimal weight: 20.0000 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 3 GLN E 83 ASN E 201 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4722 r_free = 0.4722 target = 0.254605 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.4484 r_free = 0.4484 target = 0.227067 restraints weight = 11460.823| |-----------------------------------------------------------------------------| r_work (start): 0.4485 rms_B_bonded: 1.27 r_work: 0.4225 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.4186 rms_B_bonded: 2.68 restraints_weight: 0.2500 r_work (final): 0.4186 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.2297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 11453 Z= 0.110 Angle : 0.532 8.587 15595 Z= 0.273 Chirality : 0.042 0.216 1783 Planarity : 0.004 0.052 1973 Dihedral : 5.194 58.765 1557 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 3.53 % Allowed : 24.58 % Favored : 71.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.48 (0.22), residues: 1428 helix: 2.09 (0.25), residues: 420 sheet: 1.17 (0.23), residues: 479 loop : -0.05 (0.27), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 52 HIS 0.003 0.001 HIS B 137 PHE 0.017 0.001 PHE B 48 TYR 0.010 0.001 TYR D 53 ARG 0.008 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03462 ( 615) hydrogen bonds : angle 4.21662 ( 1809) metal coordination : bond 0.00164 ( 2) SS BOND : bond 0.00277 ( 8) SS BOND : angle 0.57333 ( 16) covalent geometry : bond 0.00236 (11443) covalent geometry : angle 0.53162 (15579) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 133 time to evaluate : 1.330 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 18 LEU cc_start: 0.8116 (tp) cc_final: 0.7702 (tp) REVERT: D 32 TYR cc_start: 0.7309 (OUTLIER) cc_final: 0.6377 (m-10) outliers start: 44 outliers final: 19 residues processed: 160 average time/residue: 1.1767 time to fit residues: 204.2224 Evaluate side-chains 151 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 131 time to evaluate : 1.191 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 59 GLU Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 92 ILE Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 164 HIS Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 264 MET Chi-restraints excluded: chain B residue 283 ILE Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 120 optimal weight: 10.0000 chunk 44 optimal weight: 10.0000 chunk 128 optimal weight: 8.9990 chunk 57 optimal weight: 6.9990 chunk 9 optimal weight: 0.9980 chunk 115 optimal weight: 8.9990 chunk 53 optimal weight: 6.9990 chunk 94 optimal weight: 2.9990 chunk 12 optimal weight: 5.9990 chunk 31 optimal weight: 10.0000 chunk 100 optimal weight: 3.9990 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN E 110 GLN E 201 ASN B 164 HIS B 259 GLN F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4697 r_free = 0.4697 target = 0.251701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4399 r_free = 0.4399 target = 0.217693 restraints weight = 11484.938| |-----------------------------------------------------------------------------| r_work (start): 0.4400 rms_B_bonded: 1.52 r_work: 0.4168 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.4127 rms_B_bonded: 3.02 restraints_weight: 0.2500 r_work (final): 0.4127 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.2448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.021 2.121 11453 Z= 0.703 Angle : 0.624 8.873 15595 Z= 0.325 Chirality : 0.046 0.201 1783 Planarity : 0.005 0.076 1973 Dihedral : 5.324 59.025 1555 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 3.78 % Allowed : 24.34 % Favored : 71.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.27 (0.22), residues: 1428 helix: 1.77 (0.25), residues: 420 sheet: 1.12 (0.23), residues: 477 loop : -0.09 (0.27), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP F 52 HIS 0.005 0.001 HIS B 325 PHE 0.022 0.002 PHE A 359 TYR 0.020 0.002 TYR F 94 ARG 0.008 0.001 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.04330 ( 615) hydrogen bonds : angle 4.39265 ( 1809) metal coordination : bond 1.49997 ( 2) SS BOND : bond 0.00458 ( 8) SS BOND : angle 1.04670 ( 16) covalent geometry : bond 0.00552 (11443) covalent geometry : angle 0.62339 (15579) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 130 time to evaluate : 1.226 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 TYR cc_start: 0.3773 (OUTLIER) cc_final: 0.2971 (t80) REVERT: A 302 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7750 (tt0) REVERT: E 5 GLN cc_start: 0.7191 (OUTLIER) cc_final: 0.6875 (mp10) REVERT: B 322 GLN cc_start: 0.8187 (OUTLIER) cc_final: 0.7708 (mt0) REVERT: D 32 TYR cc_start: 0.7532 (OUTLIER) cc_final: 0.6849 (m-10) outliers start: 47 outliers final: 27 residues processed: 157 average time/residue: 1.2423 time to fit residues: 210.8277 Evaluate side-chains 158 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 126 time to evaluate : 1.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 TYR Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 72 ASP Chi-restraints excluded: chain E residue 110 GLN Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 264 MET Chi-restraints excluded: chain B residue 303 ASN Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain F residue 24 VAL Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain F residue 155 VAL Chi-restraints excluded: chain F residue 174 VAL Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 130 optimal weight: 0.9980 chunk 8 optimal weight: 0.7980 chunk 18 optimal weight: 5.9990 chunk 92 optimal weight: 1.9990 chunk 63 optimal weight: 2.9990 chunk 43 optimal weight: 5.9990 chunk 6 optimal weight: 3.9990 chunk 0 optimal weight: 20.0000 chunk 106 optimal weight: 5.9990 chunk 68 optimal weight: 40.0000 chunk 98 optimal weight: 0.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN B 164 HIS F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4711 r_free = 0.4711 target = 0.253370 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4423 r_free = 0.4423 target = 0.220246 restraints weight = 11526.972| |-----------------------------------------------------------------------------| r_work (start): 0.4422 rms_B_bonded: 1.55 r_work: 0.4191 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.4154 rms_B_bonded: 2.99 restraints_weight: 0.2500 r_work (final): 0.4154 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7126 moved from start: 0.2519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.016 1.679 11453 Z= 0.539 Angle : 0.564 10.047 15595 Z= 0.288 Chirality : 0.043 0.184 1783 Planarity : 0.004 0.053 1973 Dihedral : 5.154 58.903 1555 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 6.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 3.13 % Allowed : 25.54 % Favored : 71.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.45 (0.22), residues: 1428 helix: 1.99 (0.25), residues: 420 sheet: 1.21 (0.23), residues: 480 loop : -0.06 (0.27), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 52 HIS 0.003 0.001 HIS B 70 PHE 0.016 0.001 PHE E 80 TYR 0.013 0.001 TYR F 94 ARG 0.009 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03715 ( 615) hydrogen bonds : angle 4.22339 ( 1809) metal coordination : bond 1.18695 ( 2) SS BOND : bond 0.00331 ( 8) SS BOND : angle 0.71698 ( 16) covalent geometry : bond 0.00290 (11443) covalent geometry : angle 0.56371 (15579) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 130 time to evaluate : 1.159 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 TYR cc_start: 0.3708 (OUTLIER) cc_final: 0.2930 (t80) REVERT: A 302 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7711 (tt0) REVERT: E 5 GLN cc_start: 0.7136 (OUTLIER) cc_final: 0.6823 (mp10) REVERT: E 18 LEU cc_start: 0.8168 (tp) cc_final: 0.7602 (tp) REVERT: E 70 SER cc_start: 0.8478 (OUTLIER) cc_final: 0.8219 (p) REVERT: B 322 GLN cc_start: 0.8126 (OUTLIER) cc_final: 0.7645 (mt0) REVERT: D 32 TYR cc_start: 0.7379 (OUTLIER) cc_final: 0.6552 (m-10) REVERT: D 97 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7734 (tp30) outliers start: 39 outliers final: 18 residues processed: 154 average time/residue: 1.2684 time to fit residues: 211.1042 Evaluate side-chains 154 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 130 time to evaluate : 1.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 TYR Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain F residue 155 VAL Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 70 optimal weight: 20.0000 chunk 90 optimal weight: 0.9980 chunk 94 optimal weight: 5.9990 chunk 25 optimal weight: 0.7980 chunk 97 optimal weight: 0.7980 chunk 27 optimal weight: 0.9990 chunk 68 optimal weight: 30.0000 chunk 57 optimal weight: 7.9990 chunk 86 optimal weight: 5.9990 chunk 15 optimal weight: 10.0000 chunk 140 optimal weight: 20.0000 overall best weight: 1.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 5 GLN E 83 ASN B 164 HIS F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4709 r_free = 0.4709 target = 0.253260 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.4431 r_free = 0.4431 target = 0.221200 restraints weight = 11528.829| |-----------------------------------------------------------------------------| r_work (start): 0.4431 rms_B_bonded: 1.54 r_work: 0.4184 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.4148 rms_B_bonded: 2.95 restraints_weight: 0.2500 r_work (final): 0.4148 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7141 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.579 11453 Z= 0.512 Angle : 0.588 11.722 15595 Z= 0.297 Chirality : 0.043 0.210 1783 Planarity : 0.004 0.053 1973 Dihedral : 4.884 58.705 1553 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 3.05 % Allowed : 25.94 % Favored : 71.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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: 1.45 (0.22), residues: 1428 helix: 1.97 (0.25), residues: 420 sheet: 1.25 (0.23), residues: 477 loop : -0.08 (0.27), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 159 HIS 0.003 0.001 HIS B 325 PHE 0.016 0.002 PHE E 80 TYR 0.014 0.001 TYR F 94 ARG 0.011 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03760 ( 615) hydrogen bonds : angle 4.21581 ( 1809) metal coordination : bond 1.11675 ( 2) SS BOND : bond 0.00338 ( 8) SS BOND : angle 0.76827 ( 16) covalent geometry : bond 0.00324 (11443) covalent geometry : angle 0.58786 (15579) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 134 time to evaluate : 1.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7714 (tt0) REVERT: E 70 SER cc_start: 0.8462 (OUTLIER) cc_final: 0.8182 (p) REVERT: B 322 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.7700 (mt0) REVERT: D 32 TYR cc_start: 0.7361 (OUTLIER) cc_final: 0.6540 (m-10) REVERT: D 97 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7740 (tp30) outliers start: 38 outliers final: 26 residues processed: 159 average time/residue: 1.2645 time to fit residues: 217.0554 Evaluate side-chains 160 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 130 time to evaluate : 1.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 TYR Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 303 ASN Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain F residue 155 VAL Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 67 optimal weight: 6.9990 chunk 130 optimal weight: 0.9990 chunk 107 optimal weight: 9.9990 chunk 8 optimal weight: 3.9990 chunk 91 optimal weight: 0.7980 chunk 54 optimal weight: 0.6980 chunk 62 optimal weight: 2.9990 chunk 124 optimal weight: 2.9990 chunk 24 optimal weight: 0.8980 chunk 47 optimal weight: 10.0000 chunk 3 optimal weight: 6.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN E 110 GLN E 201 ASN B 164 HIS F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4714 r_free = 0.4714 target = 0.253779 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.4396 r_free = 0.4396 target = 0.216915 restraints weight = 11488.531| |-----------------------------------------------------------------------------| r_work (start): 0.4396 rms_B_bonded: 1.68 r_work: 0.4176 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.4136 rms_B_bonded: 3.22 restraints_weight: 0.2500 r_work (final): 0.4136 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7153 moved from start: 0.2689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.607 11453 Z= 0.515 Angle : 0.574 10.565 15595 Z= 0.288 Chirality : 0.043 0.188 1783 Planarity : 0.004 0.053 1973 Dihedral : 4.847 58.579 1553 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.81 % Allowed : 26.27 % Favored : 70.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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 (0.22), residues: 1428 helix: 2.08 (0.25), residues: 419 sheet: 1.32 (0.23), residues: 482 loop : -0.13 (0.27), residues: 527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 159 HIS 0.008 0.001 HIS B 137 PHE 0.016 0.001 PHE E 80 TYR 0.012 0.001 TYR F 94 ARG 0.011 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03562 ( 615) hydrogen bonds : angle 4.14452 ( 1809) metal coordination : bond 1.13667 ( 2) SS BOND : bond 0.00326 ( 8) SS BOND : angle 0.72931 ( 16) covalent geometry : bond 0.00268 (11443) covalent geometry : angle 0.57344 (15579) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 129 time to evaluate : 1.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7753 (tt0) REVERT: E 5 GLN cc_start: 0.7104 (OUTLIER) cc_final: 0.6842 (mp10) REVERT: E 70 SER cc_start: 0.8444 (OUTLIER) cc_final: 0.8166 (p) REVERT: B 322 GLN cc_start: 0.8051 (OUTLIER) cc_final: 0.7649 (mt0) REVERT: D 32 TYR cc_start: 0.7354 (OUTLIER) cc_final: 0.6463 (m-10) REVERT: D 97 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7695 (tp30) outliers start: 35 outliers final: 26 residues processed: 153 average time/residue: 1.2449 time to fit residues: 205.5943 Evaluate side-chains 160 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 129 time to evaluate : 1.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 TYR Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 274 ILE Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 59 GLU Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 303 ASN Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain F residue 155 VAL Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 54 optimal weight: 0.8980 chunk 62 optimal weight: 2.9990 chunk 3 optimal weight: 1.9990 chunk 88 optimal weight: 20.0000 chunk 131 optimal weight: 40.0000 chunk 125 optimal weight: 2.9990 chunk 11 optimal weight: 0.9990 chunk 87 optimal weight: 6.9990 chunk 60 optimal weight: 3.9990 chunk 97 optimal weight: 0.9980 chunk 71 optimal weight: 50.0000 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN E 110 GLN B 164 HIS F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4713 r_free = 0.4713 target = 0.253793 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.4438 r_free = 0.4438 target = 0.222073 restraints weight = 11494.901| |-----------------------------------------------------------------------------| r_work (start): 0.4437 rms_B_bonded: 1.52 r_work: 0.4196 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.4158 rms_B_bonded: 3.00 restraints_weight: 0.2500 r_work (final): 0.4158 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7114 moved from start: 0.2684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.609 11453 Z= 0.524 Angle : 0.831 59.198 15595 Z= 0.475 Chirality : 0.044 0.254 1783 Planarity : 0.004 0.053 1973 Dihedral : 4.851 58.582 1553 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 2.65 % Allowed : 26.59 % Favored : 70.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 21.21 % 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 (0.22), residues: 1428 helix: 2.08 (0.25), residues: 419 sheet: 1.31 (0.23), residues: 482 loop : -0.13 (0.27), residues: 527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 159 HIS 0.004 0.001 HIS B 137 PHE 0.016 0.001 PHE E 80 TYR 0.012 0.001 TYR F 94 ARG 0.008 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03648 ( 615) hydrogen bonds : angle 4.17552 ( 1809) metal coordination : bond 1.13797 ( 2) SS BOND : bond 0.00277 ( 8) SS BOND : angle 0.86295 ( 16) covalent geometry : bond 0.00307 (11443) covalent geometry : angle 0.83054 (15579) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2856 Ramachandran restraints generated. 1428 Oldfield, 0 Emsley, 1428 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 129 time to evaluate : 1.236 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7728 (tt0) REVERT: E 5 GLN cc_start: 0.7096 (OUTLIER) cc_final: 0.6836 (mp10) REVERT: E 70 SER cc_start: 0.8446 (OUTLIER) cc_final: 0.8166 (p) REVERT: B 322 GLN cc_start: 0.8061 (OUTLIER) cc_final: 0.7670 (mt0) REVERT: D 32 TYR cc_start: 0.7339 (OUTLIER) cc_final: 0.6447 (m-10) REVERT: D 97 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7685 (tp30) outliers start: 33 outliers final: 25 residues processed: 151 average time/residue: 1.2656 time to fit residues: 206.0809 Evaluate side-chains 160 residues out of total 1245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 130 time to evaluate : 1.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 TYR Chi-restraints excluded: chain A residue 140 ARG Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 302 GLU Chi-restraints excluded: chain A residue 331 SER Chi-restraints excluded: chain C residue 44 SER Chi-restraints excluded: chain C residue 59 GLU Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain E residue 5 GLN Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 110 GLN Chi-restraints excluded: chain E residue 156 THR Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 91 ARG Chi-restraints excluded: chain B residue 257 MET Chi-restraints excluded: chain B residue 303 ASN Chi-restraints excluded: chain B residue 322 GLN Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 53 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 77 GLN Chi-restraints excluded: chain F residue 155 VAL Chi-restraints excluded: chain D residue 27 GLU Chi-restraints excluded: chain D residue 32 TYR Chi-restraints excluded: chain D residue 159 ARG Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 201 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 121 optimal weight: 0.0770 chunk 115 optimal weight: 30.0000 chunk 124 optimal weight: 0.9990 chunk 109 optimal weight: 0.9980 chunk 27 optimal weight: 3.9990 chunk 91 optimal weight: 0.7980 chunk 45 optimal weight: 20.0000 chunk 100 optimal weight: 40.0000 chunk 67 optimal weight: 40.0000 chunk 78 optimal weight: 0.0770 chunk 93 optimal weight: 2.9990 overall best weight: 0.5898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 310 GLN ** A 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN ** E 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 201 ASN B 164 HIS F 83 ASN ** F 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4715 r_free = 0.4715 target = 0.254059 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4400 r_free = 0.4400 target = 0.217445 restraints weight = 11409.698| |-----------------------------------------------------------------------------| r_work (start): 0.4398 rms_B_bonded: 1.66 r_work: 0.4178 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.4136 rms_B_bonded: 3.28 restraints_weight: 0.2500 r_work (final): 0.4136 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7148 moved from start: 0.2693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.591 11453 Z= 0.520 Angle : 0.873 59.200 15595 Z= 0.484 Chirality : 0.042 0.191 1783 Planarity : 0.005 0.113 1973 Dihedral : 4.863 58.588 1553 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.49 % Allowed : 26.83 % Favored : 70.68 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 21.21 % 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: 1.53 (0.22), residues: 1428 helix: 2.12 (0.25), residues: 419 sheet: 1.33 (0.23), residues: 482 loop : -0.15 (0.27), residues: 527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP E 159 HIS 0.003 0.001 HIS B 356 PHE 0.015 0.001 PHE E 80 TYR 0.012 0.001 TYR F 94 ARG 0.010 0.000 ARG A 36 Details of bonding type rmsd hydrogen bonds : bond 0.03513 ( 615) hydrogen bonds : angle 4.15206 ( 1809) metal coordination : bond 1.12515 ( 2) SS BOND : bond 0.00419 ( 8) SS BOND : angle 0.73020 ( 16) covalent geometry : bond 0.00332 (11443) covalent geometry : angle 0.87279 (15579) =============================================================================== Job complete usr+sys time: 8319.79 seconds wall clock time: 143 minutes 57.33 seconds (8637.33 seconds total)