Starting phenix.real_space_refine on Wed Jan 15 19:31:35 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.85 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.map" model { file = "/net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xjm_38401/01_2025/8xjm_38401.cif" } resolution = 2.85 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.012 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 62 5.16 5 C 5627 2.51 5 N 1513 2.21 5 O 1647 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 8849 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1821 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1821 Classifications: {'peptide': 224} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 217} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "B" Number of atoms: 2622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2622 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 5, 'TRANS': 336} Chain: "C" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 436 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 4, 'TRANS': 52} Chain: "E" Number of atoms: 1771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1771 Classifications: {'peptide': 230} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 219} Chain breaks: 1 Chain: "R" Number of atoms: 2171 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2171 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 5, 'TRANS': 281} Chain breaks: 1 Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 121 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 3, 'ASN:plan1': 3, 'HIS:plan': 2, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 60 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'7WT': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.62, per 1000 atoms: 0.64 Number of scatterers: 8849 At special positions: 0 Unit cell: (108.07, 118.77, 110.21, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 62 16.00 O 1647 8.00 N 1513 7.00 C 5627 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS E 21 " - pdb=" SG CYS E 95 " distance=2.03 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.03 Simple disulfide: pdb=" SG CYS R 108 " - pdb=" SG CYS R 186 " 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: 2.28 Conformation dependent library (CDL) restraints added in 1.0 seconds 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2128 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 16 sheets defined 40.4% alpha, 26.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.15 Creating SS restraints... Processing helix chain 'A' and resid 6 through 31 Processing helix chain 'A' and resid 45 through 54 Processing helix chain 'A' and resid 95 through 101 removed outlier: 3.599A pdb=" N GLN A 98 " --> pdb=" O LYS A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 117 through 130 Processing helix chain 'A' and resid 131 through 135 removed outlier: 4.075A pdb=" N ARG A 135 " --> pdb=" O ARG A 132 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 156 Processing helix chain 'A' and resid 159 through 164 removed outlier: 4.218A pdb=" N TYR A 163 " --> pdb=" O LYS A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 170 Processing helix chain 'A' and resid 183 through 204 removed outlier: 3.516A pdb=" N PHE A 197 " --> pdb=" O ILE A 193 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N SER A 204 " --> pdb=" O ILE A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 245 Processing helix chain 'B' and resid 3 through 25 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'C' and resid 7 through 24 Processing helix chain 'C' and resid 29 through 44 Processing helix chain 'C' and resid 55 through 59 Processing helix chain 'E' and resid 27 through 31 Processing helix chain 'E' and resid 86 through 90 removed outlier: 3.545A pdb=" N THR E 90 " --> pdb=" O SER E 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 29 through 60 removed outlier: 4.006A pdb=" N SER R 33 " --> pdb=" O SER R 29 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN R 56 " --> pdb=" O MET R 52 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG R 57 " --> pdb=" O LYS R 53 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLN R 60 " --> pdb=" O GLN R 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 94 Processing helix chain 'R' and resid 97 through 102 Processing helix chain 'R' and resid 105 through 139 Proline residue: R 122 - end of helix Processing helix chain 'R' and resid 139 through 146 Processing helix chain 'R' and resid 148 through 173 Proline residue: R 170 - end of helix Processing helix chain 'R' and resid 195 through 232 removed outlier: 3.972A pdb=" N LEU R 202 " --> pdb=" O ASP R 198 " (cutoff:3.500A) Processing helix chain 'R' and resid 243 through 276 removed outlier: 3.529A pdb=" N TRP R 262 " --> pdb=" O SER R 258 " (cutoff:3.500A) Proline residue: R 264 - end of helix Processing helix chain 'R' and resid 277 through 279 No H-bonds generated for 'chain 'R' and resid 277 through 279' Processing helix chain 'R' and resid 282 through 305 removed outlier: 3.671A pdb=" N ASN R 296 " --> pdb=" O MET R 292 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLN R 297 " --> pdb=" O ALA R 293 " (cutoff:3.500A) Proline residue: R 301 - end of helix Processing helix chain 'R' and resid 308 through 321 Processing sheet with id=AA1, first strand: chain 'A' and resid 69 through 76 removed outlier: 6.190A pdb=" N LEU A 34 " --> pdb=" O HIS A 82 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N PHE A 84 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N LEU A 36 " --> pdb=" O PHE A 84 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N VAL A 86 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N LEU A 38 " --> pdb=" O VAL A 86 " (cutoff:3.500A) removed outlier: 9.525A pdb=" N ALA A 105 " --> pdb=" O THR A 33 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ARG A 35 " --> pdb=" O ALA A 105 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N ILE A 107 " --> pdb=" O ARG A 35 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU A 37 " --> pdb=" O ILE A 107 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL A 109 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU A 39 " --> pdb=" O VAL A 109 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N ASP A 111 " --> pdb=" O LEU A 39 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 69 through 76 removed outlier: 6.190A pdb=" N LEU A 34 " --> pdb=" O HIS A 82 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N PHE A 84 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N LEU A 36 " --> pdb=" O PHE A 84 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N VAL A 86 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N LEU A 38 " --> pdb=" O VAL A 86 " (cutoff:3.500A) removed outlier: 9.525A pdb=" N ALA A 105 " --> pdb=" O THR A 33 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ARG A 35 " --> pdb=" O ALA A 105 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N ILE A 107 " --> pdb=" O ARG A 35 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU A 37 " --> pdb=" O ILE A 107 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL A 109 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU A 39 " --> pdb=" O VAL A 109 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N ASP A 111 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N PHE A 142 " --> pdb=" O ILE A 106 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N PHE A 108 " --> pdb=" O PHE A 142 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ASN A 144 " --> pdb=" O PHE A 108 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N VAL A 110 " --> pdb=" O ASN A 144 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 46 through 51 removed outlier: 5.755A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.786A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 100 through 105 removed outlier: 5.940A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.294A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.837A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.499A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.663A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 2 through 6 Processing sheet with id=AB2, first strand: chain 'E' and resid 10 through 11 removed outlier: 6.828A pdb=" N MET E 33 " --> pdb=" O TYR E 49 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N TYR E 49 " --> pdb=" O MET E 33 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N TRP E 35 " --> pdb=" O VAL E 47 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 10 through 11 removed outlier: 4.337A pdb=" N PHE E 109 " --> pdb=" O ARG E 97 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 140 through 141 Processing sheet with id=AB5, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.112A pdb=" N LEU E 178 " --> pdb=" O LEU E 187 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N LEU E 187 " --> pdb=" O LEU E 178 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 146 through 148 removed outlier: 4.032A pdb=" N THR E 238 " --> pdb=" O GLN E 231 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'R' and resid 178 through 179 501 hydrogen bonds defined for protein. 1398 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: 3.04 Time building geometry restraints manager: 2.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2873 1.34 - 1.46: 2157 1.46 - 1.58: 3901 1.58 - 1.69: 6 1.69 - 1.81: 90 Bond restraints: 9027 Sorted by residual: bond pdb=" C12 7WT R 601 " pdb=" C13 7WT R 601 " ideal model delta sigma weight residual 1.503 1.580 -0.077 2.00e-02 2.50e+03 1.47e+01 bond pdb=" C10 7WT R 601 " pdb=" C11 7WT R 601 " ideal model delta sigma weight residual 1.524 1.585 -0.061 2.00e-02 2.50e+03 9.17e+00 bond pdb=" C04 7WT R 601 " pdb=" C08 7WT R 601 " ideal model delta sigma weight residual 1.524 1.582 -0.058 2.00e-02 2.50e+03 8.51e+00 bond pdb=" C09 7WT R 601 " pdb=" C10 7WT R 601 " ideal model delta sigma weight residual 1.528 1.584 -0.056 2.00e-02 2.50e+03 7.95e+00 bond pdb=" C02 7WT R 601 " pdb=" C03 7WT R 601 " ideal model delta sigma weight residual 1.527 1.578 -0.051 2.00e-02 2.50e+03 6.49e+00 ... (remaining 9022 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.24: 12034 1.24 - 2.47: 138 2.47 - 3.71: 38 3.71 - 4.95: 12 4.95 - 6.19: 6 Bond angle restraints: 12228 Sorted by residual: angle pdb=" C ARG E 191 " pdb=" N MET E 192 " pdb=" CA MET E 192 " ideal model delta sigma weight residual 121.54 126.17 -4.63 1.91e+00 2.74e-01 5.88e+00 angle pdb=" O TYR R 92 " pdb=" C TYR R 92 " pdb=" N ALA R 93 " ideal model delta sigma weight residual 122.12 124.45 -2.33 1.06e+00 8.90e-01 4.82e+00 angle pdb=" C06 7WT R 601 " pdb=" C05 7WT R 601 " pdb=" O07 7WT R 601 " ideal model delta sigma weight residual 113.84 107.65 6.19 3.00e+00 1.11e-01 4.25e+00 angle pdb=" CA TYR R 92 " pdb=" C TYR R 92 " pdb=" O TYR R 92 " ideal model delta sigma weight residual 120.55 118.50 2.05 1.06e+00 8.90e-01 3.73e+00 angle pdb=" C11 7WT R 601 " pdb=" C12 7WT R 601 " pdb=" C13 7WT R 601 " ideal model delta sigma weight residual 111.45 117.23 -5.78 3.00e+00 1.11e-01 3.71e+00 ... (remaining 12223 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.63: 5281 27.63 - 55.25: 80 55.25 - 82.88: 6 82.88 - 110.50: 1 110.50 - 138.13: 1 Dihedral angle restraints: 5369 sinusoidal: 2074 harmonic: 3295 Sorted by residual: dihedral pdb=" C21 7WT R 601 " pdb=" C22 7WT R 601 " pdb=" C23 7WT R 601 " pdb=" C24 7WT R 601 " ideal model delta sinusoidal sigma weight residual 116.31 -105.56 -138.13 1 3.00e+01 1.11e-03 1.86e+01 dihedral pdb=" CA GLN B 75 " pdb=" C GLN B 75 " pdb=" N ASP B 76 " pdb=" CA ASP B 76 " ideal model delta harmonic sigma weight residual 180.00 158.76 21.24 0 5.00e+00 4.00e-02 1.80e+01 dihedral pdb=" CA ARG E 191 " pdb=" C ARG E 191 " pdb=" N MET E 192 " pdb=" CA MET E 192 " ideal model delta harmonic sigma weight residual 180.00 161.33 18.67 0 5.00e+00 4.00e-02 1.39e+01 ... (remaining 5366 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 1112 0.046 - 0.091: 220 0.091 - 0.137: 64 0.137 - 0.183: 0 0.183 - 0.228: 2 Chirality restraints: 1398 Sorted by residual: chirality pdb=" C03 7WT R 601 " pdb=" C02 7WT R 601 " pdb=" C04 7WT R 601 " pdb=" C20 7WT R 601 " both_signs ideal model delta sigma weight residual False -2.53 -2.75 0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" C04 7WT R 601 " pdb=" C03 7WT R 601 " pdb=" C05 7WT R 601 " pdb=" C08 7WT R 601 " both_signs ideal model delta sigma weight residual False 2.63 2.81 -0.19 2.00e-01 2.50e+01 8.75e-01 chirality pdb=" C10 7WT R 601 " pdb=" C09 7WT R 601 " pdb=" C11 7WT R 601 " pdb=" O19 7WT R 601 " both_signs ideal model delta sigma weight residual False 2.40 2.53 -0.13 2.00e-01 2.50e+01 4.39e-01 ... (remaining 1395 not shown) Planarity restraints: 1548 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.025 5.00e-02 4.00e+02 3.76e-02 2.26e+00 pdb=" N PRO B 236 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER R 263 " -0.019 5.00e-02 4.00e+02 2.88e-02 1.32e+00 pdb=" N PRO R 264 " 0.050 5.00e-02 4.00e+02 pdb=" CA PRO R 264 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO R 264 " -0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA B 193 " 0.017 5.00e-02 4.00e+02 2.54e-02 1.03e+00 pdb=" N PRO B 194 " -0.044 5.00e-02 4.00e+02 pdb=" CA PRO B 194 " 0.013 5.00e-02 4.00e+02 pdb=" CD PRO B 194 " 0.014 5.00e-02 4.00e+02 ... (remaining 1545 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.78: 1939 2.78 - 3.31: 8319 3.31 - 3.84: 14777 3.84 - 4.37: 18449 4.37 - 4.90: 31698 Nonbonded interactions: 75182 Sorted by model distance: nonbonded pdb=" O VAL R 303 " pdb=" NH2 ARG R 308 " model vdw 2.256 3.120 nonbonded pdb=" O LYS C 20 " pdb=" ND2 ASN C 24 " model vdw 2.283 3.120 nonbonded pdb=" OG1 THR B 274 " pdb=" O VAL B 315 " model vdw 2.291 3.040 nonbonded pdb=" NE2 GLN A 52 " pdb=" O ALA A 218 " model vdw 2.294 3.120 nonbonded pdb=" O GLY R 40 " pdb=" ND2 ASN R 44 " model vdw 2.313 3.120 ... (remaining 75177 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.650 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: 0.380 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 23.670 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:15.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 40.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 9027 Z= 0.182 Angle : 0.416 6.186 12228 Z= 0.214 Chirality : 0.039 0.228 1398 Planarity : 0.003 0.038 1548 Dihedral : 10.253 138.130 3232 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 4.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 1.05 % Allowed : 3.16 % Favored : 95.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.25), residues: 1122 helix: 1.91 (0.24), residues: 411 sheet: 0.80 (0.29), residues: 288 loop : 0.45 (0.31), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 133 HIS 0.002 0.001 HIS B 91 PHE 0.009 0.001 PHE B 199 TYR 0.012 0.001 TYR E 190 ARG 0.002 0.000 ARG A 241 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 225 time to evaluate : 1.083 Fit side-chains REVERT: A 17 LYS cc_start: 0.8198 (mttt) cc_final: 0.7863 (mtmt) REVERT: A 83 MET cc_start: 0.8839 (ttp) cc_final: 0.8291 (ttp) REVERT: A 123 ASN cc_start: 0.8834 (m-40) cc_final: 0.8426 (m110) REVERT: A 136 THR cc_start: 0.8838 (p) cc_final: 0.8628 (m) REVERT: A 238 MET cc_start: 0.8575 (ttm) cc_final: 0.8321 (ttm) REVERT: A 242 GLU cc_start: 0.8819 (tt0) cc_final: 0.8563 (tt0) REVERT: B 59 TYR cc_start: 0.7829 (m-80) cc_final: 0.7327 (m-80) REVERT: B 101 MET cc_start: 0.9073 (mtp) cc_final: 0.8865 (mtp) REVERT: B 209 LYS cc_start: 0.8691 (mttm) cc_final: 0.8466 (mmtp) REVERT: B 219 ARG cc_start: 0.7613 (mtp85) cc_final: 0.7259 (mtp85) REVERT: B 259 GLN cc_start: 0.7893 (pt0) cc_final: 0.7506 (pt0) REVERT: R 28 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7735 (pp) REVERT: R 57 ARG cc_start: 0.8165 (ttm170) cc_final: 0.7908 (ttp-110) outliers start: 10 outliers final: 3 residues processed: 231 average time/residue: 1.2166 time to fit residues: 300.2908 Evaluate side-chains 158 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 154 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain R residue 28 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 0.9980 chunk 84 optimal weight: 4.9990 chunk 47 optimal weight: 0.4980 chunk 28 optimal weight: 2.9990 chunk 57 optimal weight: 6.9990 chunk 45 optimal weight: 2.9990 chunk 87 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 chunk 53 optimal weight: 1.9990 chunk 65 optimal weight: 4.9990 chunk 101 optimal weight: 2.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 22 ASN A 52 GLN A 209 HIS ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 35 ASN B 266 HIS B 293 ASN E 112 GLN E 171 ASN E 179 GLN R 180 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3771 r_free = 0.3771 target = 0.151903 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.118798 restraints weight = 10228.826| |-----------------------------------------------------------------------------| r_work (start): 0.3235 rms_B_bonded: 1.81 r_work: 0.3022 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.2896 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.2896 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.1885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 9027 Z= 0.309 Angle : 0.564 7.892 12228 Z= 0.307 Chirality : 0.044 0.152 1398 Planarity : 0.004 0.042 1548 Dihedral : 6.886 144.704 1272 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 4.22 % Allowed : 10.55 % Favored : 85.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.11 (0.25), residues: 1122 helix: 2.70 (0.24), residues: 417 sheet: 0.91 (0.30), residues: 282 loop : 0.51 (0.32), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 169 HIS 0.004 0.001 HIS B 91 PHE 0.013 0.001 PHE B 199 TYR 0.019 0.002 TYR E 190 ARG 0.006 0.000 ARG B 197 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 153 time to evaluate : 0.936 Fit side-chains REVERT: A 17 LYS cc_start: 0.7927 (mttt) cc_final: 0.7680 (mtpt) REVERT: A 70 PHE cc_start: 0.7729 (t80) cc_final: 0.7418 (t80) REVERT: A 83 MET cc_start: 0.8895 (ttp) cc_final: 0.8307 (ttp) REVERT: A 238 MET cc_start: 0.8533 (ttm) cc_final: 0.8306 (ttm) REVERT: B 59 TYR cc_start: 0.8174 (OUTLIER) cc_final: 0.7500 (m-80) REVERT: B 197 ARG cc_start: 0.7058 (mmm160) cc_final: 0.6733 (mmm-85) REVERT: B 219 ARG cc_start: 0.8059 (mtp85) cc_final: 0.7726 (mtt-85) REVERT: B 259 GLN cc_start: 0.8134 (pt0) cc_final: 0.7812 (pt0) REVERT: B 266 HIS cc_start: 0.8195 (t-90) cc_final: 0.7994 (t70) REVERT: B 304 ARG cc_start: 0.8059 (OUTLIER) cc_final: 0.7645 (ttm110) REVERT: B 314 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.7462 (ttt180) REVERT: C 21 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.8282 (tpp) REVERT: E 171 ASN cc_start: 0.9278 (m-40) cc_final: 0.8929 (m-40) REVERT: E 202 ARG cc_start: 0.7539 (ptp90) cc_final: 0.7188 (ptp90) REVERT: E 234 GLU cc_start: 0.8319 (pt0) cc_final: 0.8073 (pt0) REVERT: R 28 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7592 (pp) REVERT: R 101 PHE cc_start: 0.7184 (m-80) cc_final: 0.6379 (p90) REVERT: R 246 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.8130 (tp30) outliers start: 40 outliers final: 17 residues processed: 177 average time/residue: 1.2537 time to fit residues: 236.5543 Evaluate side-chains 172 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 149 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 201 SER Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 74 SER Chi-restraints excluded: chain B residue 147 SER Chi-restraints excluded: chain B residue 176 GLN Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 57 ILE Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 149 SER Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 88 optimal weight: 0.7980 chunk 6 optimal weight: 2.9990 chunk 52 optimal weight: 9.9990 chunk 81 optimal weight: 8.9990 chunk 93 optimal weight: 2.9990 chunk 71 optimal weight: 0.6980 chunk 69 optimal weight: 0.9990 chunk 21 optimal weight: 0.9980 chunk 25 optimal weight: 0.0170 chunk 72 optimal weight: 0.9990 chunk 105 optimal weight: 1.9990 overall best weight: 0.7020 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 175 GLN B 268 ASN B 293 ASN E 38 GLN E 194 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.155884 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.123593 restraints weight = 10257.647| |-----------------------------------------------------------------------------| r_work (start): 0.3298 rms_B_bonded: 1.85 r_work: 0.3087 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2964 rms_B_bonded: 3.80 restraints_weight: 0.2500 r_work (final): 0.2964 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.2351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 9027 Z= 0.156 Angle : 0.475 6.485 12228 Z= 0.257 Chirality : 0.040 0.139 1398 Planarity : 0.003 0.045 1548 Dihedral : 6.976 149.965 1270 Min Nonbonded Distance : 2.537 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.25 % Favored : 98.75 % Rotamer: Outliers : 3.90 % Allowed : 13.19 % Favored : 82.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.18 (0.25), residues: 1122 helix: 3.03 (0.24), residues: 419 sheet: 0.75 (0.30), residues: 266 loop : 0.38 (0.31), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 169 HIS 0.003 0.001 HIS B 91 PHE 0.010 0.001 PHE B 199 TYR 0.019 0.001 TYR E 190 ARG 0.004 0.000 ARG R 308 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 154 time to evaluate : 1.021 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7796 (mttt) cc_final: 0.7552 (mtpt) REVERT: A 70 PHE cc_start: 0.7543 (t80) cc_final: 0.7224 (t80) REVERT: A 73 LYS cc_start: 0.8438 (mttt) cc_final: 0.7977 (mtpm) REVERT: A 83 MET cc_start: 0.8720 (ttp) cc_final: 0.8258 (ttp) REVERT: A 222 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7589 (mm-30) REVERT: B 57 LYS cc_start: 0.8251 (mtmm) cc_final: 0.8035 (mtmp) REVERT: B 59 TYR cc_start: 0.8108 (OUTLIER) cc_final: 0.7479 (m-80) REVERT: B 197 ARG cc_start: 0.7121 (mmm160) cc_final: 0.6886 (mmm160) REVERT: B 219 ARG cc_start: 0.8041 (mtp85) cc_final: 0.7638 (mtp85) REVERT: B 234 PHE cc_start: 0.9294 (OUTLIER) cc_final: 0.8808 (m-80) REVERT: B 259 GLN cc_start: 0.8119 (pt0) cc_final: 0.7806 (pt0) REVERT: B 304 ARG cc_start: 0.8011 (OUTLIER) cc_final: 0.7560 (ttm110) REVERT: B 314 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.7415 (ttt180) REVERT: C 21 MET cc_start: 0.8498 (mmt) cc_final: 0.8224 (tpp) REVERT: C 46 LYS cc_start: 0.8843 (pptt) cc_final: 0.8471 (mmmt) REVERT: E 171 ASN cc_start: 0.9202 (m-40) cc_final: 0.8808 (m-40) REVERT: E 234 GLU cc_start: 0.8286 (pt0) cc_final: 0.8036 (pt0) REVERT: R 28 LEU cc_start: 0.7989 (OUTLIER) cc_final: 0.7500 (pp) REVERT: R 101 PHE cc_start: 0.7206 (m-80) cc_final: 0.6347 (OUTLIER) REVERT: R 246 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7939 (tp30) outliers start: 37 outliers final: 11 residues processed: 175 average time/residue: 1.2320 time to fit residues: 229.7722 Evaluate side-chains 158 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 141 time to evaluate : 0.974 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 169 ARG Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 117 THR Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 55 optimal weight: 4.9990 chunk 25 optimal weight: 9.9990 chunk 46 optimal weight: 1.9990 chunk 107 optimal weight: 0.9980 chunk 68 optimal weight: 0.7980 chunk 89 optimal weight: 0.5980 chunk 13 optimal weight: 9.9990 chunk 17 optimal weight: 1.9990 chunk 64 optimal weight: 5.9990 chunk 109 optimal weight: 0.8980 chunk 85 optimal weight: 0.9980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN B 155 ASN B 266 HIS B 268 ASN B 293 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.154982 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.122262 restraints weight = 10257.398| |-----------------------------------------------------------------------------| r_work (start): 0.3284 rms_B_bonded: 1.81 r_work: 0.3082 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.2958 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.2958 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8047 moved from start: 0.2536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 9027 Z= 0.175 Angle : 0.480 6.803 12228 Z= 0.258 Chirality : 0.041 0.140 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.848 151.587 1269 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 4.22 % Allowed : 13.40 % Favored : 82.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.17 (0.25), residues: 1122 helix: 3.08 (0.24), residues: 420 sheet: 0.65 (0.31), residues: 260 loop : 0.37 (0.31), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 169 HIS 0.003 0.001 HIS B 91 PHE 0.010 0.001 PHE B 199 TYR 0.015 0.001 TYR E 190 ARG 0.004 0.000 ARG R 308 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 140 time to evaluate : 1.007 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7788 (mttt) cc_final: 0.7544 (mtpt) REVERT: A 25 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7643 (mt-10) REVERT: A 70 PHE cc_start: 0.7624 (t80) cc_final: 0.7290 (t80) REVERT: A 73 LYS cc_start: 0.8422 (mttt) cc_final: 0.7991 (mtpm) REVERT: A 83 MET cc_start: 0.8744 (ttp) cc_final: 0.8299 (ttp) REVERT: A 166 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.8168 (mm-30) REVERT: B 35 ASN cc_start: 0.8013 (m110) cc_final: 0.7768 (m110) REVERT: B 59 TYR cc_start: 0.8138 (OUTLIER) cc_final: 0.7607 (m-80) REVERT: B 197 ARG cc_start: 0.7008 (mmm160) cc_final: 0.6799 (mmm-85) REVERT: B 209 LYS cc_start: 0.8414 (mttm) cc_final: 0.8182 (mmtp) REVERT: B 219 ARG cc_start: 0.8079 (mtp85) cc_final: 0.7655 (mtp85) REVERT: B 234 PHE cc_start: 0.9286 (OUTLIER) cc_final: 0.8796 (m-80) REVERT: B 259 GLN cc_start: 0.8066 (pt0) cc_final: 0.7711 (pt0) REVERT: B 304 ARG cc_start: 0.7991 (OUTLIER) cc_final: 0.7474 (ttm110) REVERT: B 314 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7407 (ttt180) REVERT: C 21 MET cc_start: 0.8536 (mmt) cc_final: 0.8315 (tpp) REVERT: E 45 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7664 (tt0) REVERT: E 171 ASN cc_start: 0.9111 (m-40) cc_final: 0.8718 (m-40) REVERT: E 234 GLU cc_start: 0.8271 (pt0) cc_final: 0.8021 (pt0) REVERT: R 28 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7563 (pp) REVERT: R 101 PHE cc_start: 0.7106 (m-80) cc_final: 0.6407 (p90) REVERT: R 246 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7974 (tp30) outliers start: 40 outliers final: 14 residues processed: 164 average time/residue: 1.2638 time to fit residues: 220.9320 Evaluate side-chains 161 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 138 time to evaluate : 0.962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 166 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 74 SER Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 45 GLU Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 117 THR Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 14 optimal weight: 5.9990 chunk 13 optimal weight: 0.1980 chunk 80 optimal weight: 10.0000 chunk 6 optimal weight: 2.9990 chunk 31 optimal weight: 2.9990 chunk 30 optimal weight: 0.0070 chunk 76 optimal weight: 0.9990 chunk 60 optimal weight: 0.5980 chunk 66 optimal weight: 3.9990 chunk 79 optimal weight: 3.9990 chunk 12 optimal weight: 0.8980 overall best weight: 0.5400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN B 175 GLN B 293 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.156815 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.124321 restraints weight = 10187.082| |-----------------------------------------------------------------------------| r_work (start): 0.3423 rms_B_bonded: 1.81 r_work: 0.3234 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3111 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.3111 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.2686 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 9027 Z= 0.145 Angle : 0.467 7.391 12228 Z= 0.249 Chirality : 0.040 0.137 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.810 152.866 1269 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 3.69 % Allowed : 14.66 % Favored : 81.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.21 (0.25), residues: 1122 helix: 3.17 (0.24), residues: 420 sheet: 0.60 (0.31), residues: 260 loop : 0.40 (0.31), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 169 HIS 0.003 0.001 HIS B 91 PHE 0.009 0.001 PHE B 199 TYR 0.016 0.001 TYR E 190 ARG 0.005 0.000 ARG A 194 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 147 time to evaluate : 1.008 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7837 (mttt) cc_final: 0.7598 (mtpt) REVERT: A 70 PHE cc_start: 0.7573 (t80) cc_final: 0.7275 (t80) REVERT: A 73 LYS cc_start: 0.8446 (mttt) cc_final: 0.8043 (mtpm) REVERT: A 83 MET cc_start: 0.8666 (ttp) cc_final: 0.8246 (ttp) REVERT: A 148 LEU cc_start: 0.8451 (mt) cc_final: 0.8106 (mp) REVERT: A 166 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.8228 (mm-30) REVERT: A 222 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7650 (mm-30) REVERT: B 35 ASN cc_start: 0.7954 (m110) cc_final: 0.7693 (m110) REVERT: B 57 LYS cc_start: 0.8248 (mtmm) cc_final: 0.7988 (ptpp) REVERT: B 59 TYR cc_start: 0.8116 (OUTLIER) cc_final: 0.7526 (m-80) REVERT: B 197 ARG cc_start: 0.7134 (mmm160) cc_final: 0.6704 (mmm-85) REVERT: B 209 LYS cc_start: 0.8399 (mttm) cc_final: 0.8184 (mmtp) REVERT: B 219 ARG cc_start: 0.8073 (mtp85) cc_final: 0.7661 (mtp85) REVERT: B 234 PHE cc_start: 0.9250 (OUTLIER) cc_final: 0.8714 (m-80) REVERT: B 259 GLN cc_start: 0.7823 (pt0) cc_final: 0.7443 (pt0) REVERT: B 266 HIS cc_start: 0.8181 (t-90) cc_final: 0.7945 (t70) REVERT: B 270 ILE cc_start: 0.8527 (OUTLIER) cc_final: 0.8169 (pp) REVERT: B 304 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7446 (ttm110) REVERT: B 314 ARG cc_start: 0.8396 (OUTLIER) cc_final: 0.7399 (ttt180) REVERT: C 21 MET cc_start: 0.8536 (mmt) cc_final: 0.8327 (tpp) REVERT: E 171 ASN cc_start: 0.8962 (m-40) cc_final: 0.8641 (m-40) REVERT: E 183 GLN cc_start: 0.8094 (mp10) cc_final: 0.7803 (mm-40) REVERT: E 234 GLU cc_start: 0.8286 (pt0) cc_final: 0.8049 (pt0) REVERT: R 28 LEU cc_start: 0.8131 (OUTLIER) cc_final: 0.7618 (pp) REVERT: R 101 PHE cc_start: 0.7054 (m-80) cc_final: 0.6411 (OUTLIER) REVERT: R 246 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7853 (tt0) outliers start: 35 outliers final: 13 residues processed: 167 average time/residue: 1.2295 time to fit residues: 219.0634 Evaluate side-chains 161 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 140 time to evaluate : 0.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 166 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 301 LYS Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 117 THR Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 63 optimal weight: 2.9990 chunk 54 optimal weight: 5.9990 chunk 99 optimal weight: 7.9990 chunk 104 optimal weight: 3.9990 chunk 91 optimal weight: 6.9990 chunk 37 optimal weight: 2.9990 chunk 57 optimal weight: 10.0000 chunk 44 optimal weight: 6.9990 chunk 82 optimal weight: 0.6980 chunk 41 optimal weight: 1.9990 chunk 1 optimal weight: 0.6980 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN B 91 HIS B 175 GLN B 220 GLN B 293 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.152358 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.119503 restraints weight = 10263.080| |-----------------------------------------------------------------------------| r_work (start): 0.3231 rms_B_bonded: 1.79 r_work: 0.3022 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2897 rms_B_bonded: 3.75 restraints_weight: 0.2500 r_work (final): 0.2897 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8094 moved from start: 0.2634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 9027 Z= 0.299 Angle : 0.536 7.524 12228 Z= 0.286 Chirality : 0.043 0.214 1398 Planarity : 0.004 0.043 1548 Dihedral : 6.855 150.639 1269 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 4.11 % Allowed : 14.35 % Favored : 81.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.11 (0.25), residues: 1122 helix: 3.05 (0.24), residues: 413 sheet: 0.65 (0.31), residues: 259 loop : 0.34 (0.31), residues: 450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 96 HIS 0.004 0.001 HIS E 34 PHE 0.012 0.001 PHE E 26 TYR 0.014 0.002 TYR E 190 ARG 0.005 0.000 ARG A 169 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 140 time to evaluate : 0.952 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7833 (mttt) cc_final: 0.7582 (mtpt) REVERT: A 25 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7660 (mt-10) REVERT: A 70 PHE cc_start: 0.7647 (t80) cc_final: 0.7308 (t80) REVERT: A 73 LYS cc_start: 0.8561 (mttt) cc_final: 0.8056 (mtpm) REVERT: A 83 MET cc_start: 0.8795 (ttp) cc_final: 0.8269 (ttp) REVERT: A 148 LEU cc_start: 0.8366 (mt) cc_final: 0.8065 (mp) REVERT: A 169 ARG cc_start: 0.7919 (mtm110) cc_final: 0.7714 (mtm110) REVERT: A 208 ARG cc_start: 0.7501 (mtp180) cc_final: 0.6475 (mmp-170) REVERT: A 222 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7685 (mm-30) REVERT: B 35 ASN cc_start: 0.7992 (m110) cc_final: 0.7703 (m110) REVERT: B 59 TYR cc_start: 0.8304 (OUTLIER) cc_final: 0.7870 (m-80) REVERT: B 175 GLN cc_start: 0.8296 (pt0) cc_final: 0.8031 (pt0) REVERT: B 209 LYS cc_start: 0.8481 (mttm) cc_final: 0.8259 (mmtp) REVERT: B 219 ARG cc_start: 0.8120 (mtp85) cc_final: 0.7669 (mtp85) REVERT: B 234 PHE cc_start: 0.9302 (OUTLIER) cc_final: 0.8850 (m-80) REVERT: B 259 GLN cc_start: 0.8072 (pt0) cc_final: 0.7666 (pt0) REVERT: B 304 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7445 (ttm110) REVERT: B 314 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.7417 (ttt180) REVERT: C 21 MET cc_start: 0.8534 (OUTLIER) cc_final: 0.8227 (tpp) REVERT: C 46 LYS cc_start: 0.8490 (mmmt) cc_final: 0.8243 (mmpt) REVERT: E 171 ASN cc_start: 0.9161 (m-40) cc_final: 0.8784 (m-40) REVERT: E 202 ARG cc_start: 0.7353 (ptp90) cc_final: 0.6939 (ptp90) REVERT: E 234 GLU cc_start: 0.8301 (pt0) cc_final: 0.8097 (pt0) REVERT: R 31 PHE cc_start: 0.7718 (m-80) cc_final: 0.7501 (m-80) REVERT: R 50 ILE cc_start: 0.8642 (OUTLIER) cc_final: 0.8436 (mt) REVERT: R 101 PHE cc_start: 0.7182 (m-80) cc_final: 0.6140 (p90) REVERT: R 246 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.8209 (tp30) outliers start: 39 outliers final: 16 residues processed: 162 average time/residue: 1.3154 time to fit residues: 226.3973 Evaluate side-chains 161 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 136 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 74 SER Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 50 ILE Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 102 optimal weight: 5.9990 chunk 81 optimal weight: 10.0000 chunk 99 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 11 optimal weight: 0.9980 chunk 33 optimal weight: 2.9990 chunk 10 optimal weight: 0.9980 chunk 65 optimal weight: 6.9990 chunk 5 optimal weight: 0.6980 chunk 32 optimal weight: 0.8980 chunk 80 optimal weight: 0.9980 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 293 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.154533 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3430 r_free = 0.3430 target = 0.121814 restraints weight = 10267.461| |-----------------------------------------------------------------------------| r_work (start): 0.3276 rms_B_bonded: 1.81 r_work: 0.3076 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2951 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.2951 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.2758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9027 Z= 0.184 Angle : 0.490 7.286 12228 Z= 0.262 Chirality : 0.041 0.185 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.790 150.659 1269 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 3.48 % Allowed : 15.30 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.18 (0.25), residues: 1122 helix: 3.16 (0.24), residues: 414 sheet: 0.62 (0.31), residues: 260 loop : 0.37 (0.31), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 169 HIS 0.003 0.001 HIS E 34 PHE 0.020 0.001 PHE R 90 TYR 0.016 0.001 TYR E 190 ARG 0.006 0.000 ARG E 160 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 144 time to evaluate : 0.969 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7783 (mttt) cc_final: 0.7533 (mtpt) REVERT: A 25 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7657 (mt-10) REVERT: A 70 PHE cc_start: 0.7598 (t80) cc_final: 0.7254 (t80) REVERT: A 73 LYS cc_start: 0.8492 (mttt) cc_final: 0.8025 (mtpm) REVERT: A 83 MET cc_start: 0.8714 (ttp) cc_final: 0.8273 (ttp) REVERT: A 148 LEU cc_start: 0.8362 (mt) cc_final: 0.8004 (mp) REVERT: A 166 GLU cc_start: 0.8590 (mm-30) cc_final: 0.8292 (mm-30) REVERT: A 222 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7648 (mm-30) REVERT: B 35 ASN cc_start: 0.7967 (m110) cc_final: 0.7673 (m110) REVERT: B 44 GLN cc_start: 0.7991 (mm-40) cc_final: 0.7622 (mm-40) REVERT: B 57 LYS cc_start: 0.8332 (mtmm) cc_final: 0.8045 (ptpp) REVERT: B 59 TYR cc_start: 0.8279 (OUTLIER) cc_final: 0.7800 (m-80) REVERT: B 197 ARG cc_start: 0.7128 (mmm160) cc_final: 0.6679 (mmm-85) REVERT: B 209 LYS cc_start: 0.8432 (mttm) cc_final: 0.8208 (mmtp) REVERT: B 219 ARG cc_start: 0.8108 (mtp85) cc_final: 0.7664 (mtp85) REVERT: B 234 PHE cc_start: 0.9284 (OUTLIER) cc_final: 0.8785 (m-80) REVERT: B 259 GLN cc_start: 0.7912 (pt0) cc_final: 0.7501 (pt0) REVERT: B 304 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7377 (ttm110) REVERT: B 314 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7420 (ttt180) REVERT: C 21 MET cc_start: 0.8566 (OUTLIER) cc_final: 0.8265 (tpp) REVERT: C 46 LYS cc_start: 0.8553 (mmmt) cc_final: 0.8258 (mmpt) REVERT: E 171 ASN cc_start: 0.9079 (m-40) cc_final: 0.8740 (m-40) REVERT: E 234 GLU cc_start: 0.8289 (pt0) cc_final: 0.8047 (pt0) REVERT: R 28 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7732 (pp) REVERT: R 101 PHE cc_start: 0.7213 (m-80) cc_final: 0.6217 (p90) REVERT: R 246 GLU cc_start: 0.8286 (OUTLIER) cc_final: 0.8016 (tp30) REVERT: R 290 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7753 (tp) outliers start: 33 outliers final: 14 residues processed: 164 average time/residue: 1.2865 time to fit residues: 224.4475 Evaluate side-chains 163 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 139 time to evaluate : 0.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 246 GLU Chi-restraints excluded: chain R residue 290 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 78 optimal weight: 3.9990 chunk 86 optimal weight: 0.9990 chunk 9 optimal weight: 4.9990 chunk 0 optimal weight: 6.9990 chunk 56 optimal weight: 6.9990 chunk 105 optimal weight: 0.8980 chunk 15 optimal weight: 0.6980 chunk 35 optimal weight: 3.9990 chunk 92 optimal weight: 0.8980 chunk 36 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 293 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.154231 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.121568 restraints weight = 10367.786| |-----------------------------------------------------------------------------| r_work (start): 0.3274 rms_B_bonded: 1.79 r_work: 0.3069 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2944 rms_B_bonded: 3.77 restraints_weight: 0.2500 r_work (final): 0.2944 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8066 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9027 Z= 0.206 Angle : 0.501 7.626 12228 Z= 0.267 Chirality : 0.041 0.211 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.723 150.280 1269 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 3.38 % Allowed : 16.03 % Favored : 80.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.15 (0.25), residues: 1122 helix: 3.13 (0.24), residues: 414 sheet: 0.63 (0.30), residues: 271 loop : 0.32 (0.31), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 169 HIS 0.004 0.001 HIS B 266 PHE 0.016 0.001 PHE R 90 TYR 0.015 0.001 TYR E 190 ARG 0.006 0.000 ARG E 160 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 138 time to evaluate : 0.977 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7801 (mttt) cc_final: 0.7552 (mtpt) REVERT: A 25 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7652 (mt-10) REVERT: A 70 PHE cc_start: 0.7601 (t80) cc_final: 0.7246 (t80) REVERT: A 73 LYS cc_start: 0.8501 (mttt) cc_final: 0.8024 (mtpm) REVERT: A 83 MET cc_start: 0.8740 (ttp) cc_final: 0.8288 (ttp) REVERT: A 148 LEU cc_start: 0.8328 (mt) cc_final: 0.7971 (mp) REVERT: A 166 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8400 (mm-30) REVERT: A 208 ARG cc_start: 0.7465 (mtp180) cc_final: 0.6441 (mmp-170) REVERT: A 222 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7681 (mm-30) REVERT: B 35 ASN cc_start: 0.8022 (m110) cc_final: 0.7706 (m110) REVERT: B 44 GLN cc_start: 0.7993 (mm-40) cc_final: 0.7616 (mm-40) REVERT: B 57 LYS cc_start: 0.8277 (mtmm) cc_final: 0.8000 (ptpp) REVERT: B 59 TYR cc_start: 0.8303 (OUTLIER) cc_final: 0.7821 (m-80) REVERT: B 209 LYS cc_start: 0.8450 (mttm) cc_final: 0.8227 (mmtp) REVERT: B 219 ARG cc_start: 0.8116 (mtp85) cc_final: 0.7678 (mtp85) REVERT: B 234 PHE cc_start: 0.9286 (OUTLIER) cc_final: 0.8776 (m-80) REVERT: B 259 GLN cc_start: 0.7904 (pt0) cc_final: 0.7485 (pt0) REVERT: B 266 HIS cc_start: 0.8446 (t70) cc_final: 0.8230 (t70) REVERT: B 304 ARG cc_start: 0.7949 (OUTLIER) cc_final: 0.7443 (ttm110) REVERT: B 314 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7418 (ttt180) REVERT: C 21 MET cc_start: 0.8579 (OUTLIER) cc_final: 0.8284 (tpp) REVERT: C 46 LYS cc_start: 0.8558 (mmmt) cc_final: 0.8256 (mmpt) REVERT: E 171 ASN cc_start: 0.9061 (m-40) cc_final: 0.8725 (m-40) REVERT: E 234 GLU cc_start: 0.8283 (pt0) cc_final: 0.8042 (pt0) REVERT: R 28 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7668 (pp) REVERT: R 101 PHE cc_start: 0.7270 (m-80) cc_final: 0.6183 (p90) REVERT: R 246 GLU cc_start: 0.8334 (OUTLIER) cc_final: 0.8089 (tp30) REVERT: R 290 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7751 (tp) outliers start: 32 outliers final: 16 residues processed: 157 average time/residue: 1.2971 time to fit residues: 216.5005 Evaluate side-chains 163 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 137 time to evaluate : 1.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 74 SER Chi-restraints excluded: chain B residue 227 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 246 GLU Chi-restraints excluded: chain R residue 290 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 96 optimal weight: 6.9990 chunk 62 optimal weight: 7.9990 chunk 60 optimal weight: 0.1980 chunk 103 optimal weight: 0.6980 chunk 109 optimal weight: 4.9990 chunk 63 optimal weight: 0.9990 chunk 21 optimal weight: 0.9980 chunk 30 optimal weight: 0.5980 chunk 70 optimal weight: 1.9990 chunk 27 optimal weight: 2.9990 chunk 61 optimal weight: 0.8980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 293 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.156104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.123649 restraints weight = 10366.857| |-----------------------------------------------------------------------------| r_work (start): 0.3301 rms_B_bonded: 1.79 r_work: 0.3102 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2978 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.2978 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8035 moved from start: 0.2931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 9027 Z= 0.158 Angle : 0.475 7.507 12228 Z= 0.253 Chirality : 0.041 0.205 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.663 150.699 1269 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 2.95 % Allowed : 16.56 % Favored : 80.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.18 (0.26), residues: 1122 helix: 3.24 (0.24), residues: 414 sheet: 0.52 (0.31), residues: 267 loop : 0.36 (0.31), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 169 HIS 0.003 0.001 HIS E 34 PHE 0.014 0.001 PHE R 90 TYR 0.016 0.001 TYR E 190 ARG 0.005 0.000 ARG E 160 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 141 time to evaluate : 0.969 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7750 (mttt) cc_final: 0.7521 (mtpt) REVERT: A 25 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7687 (mt-10) REVERT: A 70 PHE cc_start: 0.7525 (t80) cc_final: 0.7202 (t80) REVERT: A 73 LYS cc_start: 0.8458 (mttt) cc_final: 0.8017 (mtpm) REVERT: A 83 MET cc_start: 0.8669 (ttp) cc_final: 0.8267 (ttp) REVERT: A 148 LEU cc_start: 0.8326 (mt) cc_final: 0.7962 (mp) REVERT: A 222 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7658 (mm-30) REVERT: B 57 LYS cc_start: 0.8216 (mtmm) cc_final: 0.7976 (ptpp) REVERT: B 59 TYR cc_start: 0.8272 (OUTLIER) cc_final: 0.7755 (m-80) REVERT: B 197 ARG cc_start: 0.7059 (mmm160) cc_final: 0.6651 (mmm-85) REVERT: B 209 LYS cc_start: 0.8395 (mttm) cc_final: 0.8167 (mmtp) REVERT: B 219 ARG cc_start: 0.8097 (mtp85) cc_final: 0.7666 (mtp85) REVERT: B 234 PHE cc_start: 0.9256 (OUTLIER) cc_final: 0.8700 (m-80) REVERT: B 259 GLN cc_start: 0.7849 (pt0) cc_final: 0.7404 (pt0) REVERT: B 314 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.7413 (ttt180) REVERT: C 21 MET cc_start: 0.8570 (OUTLIER) cc_final: 0.8278 (tpp) REVERT: C 46 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8289 (mmpt) REVERT: E 171 ASN cc_start: 0.8952 (m-40) cc_final: 0.8629 (m-40) REVERT: E 234 GLU cc_start: 0.8324 (pt0) cc_final: 0.8097 (pt0) REVERT: R 28 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7704 (pp) REVERT: R 101 PHE cc_start: 0.7265 (m-80) cc_final: 0.6238 (p90) REVERT: R 246 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7781 (tt0) REVERT: R 290 LEU cc_start: 0.8050 (OUTLIER) cc_final: 0.7728 (tp) outliers start: 28 outliers final: 14 residues processed: 159 average time/residue: 1.2687 time to fit residues: 215.0376 Evaluate side-chains 159 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 136 time to evaluate : 0.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 246 GLU Chi-restraints excluded: chain R residue 290 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 35 optimal weight: 4.9990 chunk 105 optimal weight: 0.8980 chunk 101 optimal weight: 0.9990 chunk 56 optimal weight: 5.9990 chunk 65 optimal weight: 6.9990 chunk 51 optimal weight: 1.9990 chunk 89 optimal weight: 0.8980 chunk 57 optimal weight: 4.9990 chunk 34 optimal weight: 0.8980 chunk 20 optimal weight: 2.9990 chunk 58 optimal weight: 2.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3803 r_free = 0.3803 target = 0.154627 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.121955 restraints weight = 10305.400| |-----------------------------------------------------------------------------| r_work (start): 0.3342 rms_B_bonded: 1.82 r_work: 0.3138 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.3017 rms_B_bonded: 3.82 restraints_weight: 0.2500 r_work (final): 0.3017 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8101 moved from start: 0.2890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9027 Z= 0.209 Angle : 0.501 7.379 12228 Z= 0.267 Chirality : 0.041 0.210 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.694 150.774 1269 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 2.64 % Allowed : 17.19 % Favored : 80.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.17 (0.26), residues: 1122 helix: 3.21 (0.24), residues: 414 sheet: 0.56 (0.31), residues: 265 loop : 0.34 (0.31), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP R 98 HIS 0.005 0.001 HIS B 266 PHE 0.013 0.001 PHE R 90 TYR 0.014 0.001 TYR E 190 ARG 0.004 0.000 ARG E 160 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 139 time to evaluate : 1.004 Fit side-chains revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7830 (mttt) cc_final: 0.7593 (mtpt) REVERT: A 25 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7690 (mt-10) REVERT: A 70 PHE cc_start: 0.7590 (t80) cc_final: 0.7253 (t80) REVERT: A 73 LYS cc_start: 0.8498 (mttt) cc_final: 0.8050 (mtpm) REVERT: A 83 MET cc_start: 0.8714 (ttp) cc_final: 0.8288 (ttp) REVERT: A 148 LEU cc_start: 0.8394 (mt) cc_final: 0.8036 (mp) REVERT: A 222 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7659 (mm-30) REVERT: B 57 LYS cc_start: 0.8295 (mtmm) cc_final: 0.8070 (ptpp) REVERT: B 59 TYR cc_start: 0.8265 (OUTLIER) cc_final: 0.7809 (m-80) REVERT: B 197 ARG cc_start: 0.7181 (mmm160) cc_final: 0.6872 (mmm-85) REVERT: B 209 LYS cc_start: 0.8442 (mttm) cc_final: 0.8224 (mmtp) REVERT: B 219 ARG cc_start: 0.8105 (mtp85) cc_final: 0.7710 (mtp85) REVERT: B 234 PHE cc_start: 0.9285 (OUTLIER) cc_final: 0.8743 (m-80) REVERT: B 259 GLN cc_start: 0.7926 (pt0) cc_final: 0.7545 (pt0) REVERT: B 314 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7460 (ttt180) REVERT: C 21 MET cc_start: 0.8585 (OUTLIER) cc_final: 0.8300 (tpp) REVERT: C 46 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8262 (mmpt) REVERT: E 171 ASN cc_start: 0.9001 (m-40) cc_final: 0.8674 (m-40) REVERT: R 28 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.7785 (pp) REVERT: R 101 PHE cc_start: 0.7119 (m-80) cc_final: 0.6128 (p90) REVERT: R 246 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.8021 (tp30) outliers start: 25 outliers final: 15 residues processed: 154 average time/residue: 1.3240 time to fit residues: 217.3623 Evaluate side-chains 161 residues out of total 976 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 138 time to evaluate : 0.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 GLU Chi-restraints excluded: chain A residue 114 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 151 GLU Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 209 HIS Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 222 GLU Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain B residue 325 MET Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 68 THR Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 204 SER Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 30 VAL Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 246 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 74 optimal weight: 1.9990 chunk 0 optimal weight: 6.9990 chunk 94 optimal weight: 0.9990 chunk 30 optimal weight: 0.6980 chunk 106 optimal weight: 0.9990 chunk 82 optimal weight: 2.9990 chunk 86 optimal weight: 1.9990 chunk 101 optimal weight: 0.7980 chunk 80 optimal weight: 3.9990 chunk 38 optimal weight: 0.3980 chunk 22 optimal weight: 20.0000 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.155829 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.123292 restraints weight = 10292.988| |-----------------------------------------------------------------------------| r_work (start): 0.3338 rms_B_bonded: 1.80 r_work: 0.3137 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3014 rms_B_bonded: 3.84 restraints_weight: 0.2500 r_work (final): 0.3014 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8080 moved from start: 0.2953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9027 Z= 0.169 Angle : 0.485 7.408 12228 Z= 0.258 Chirality : 0.041 0.196 1398 Planarity : 0.003 0.043 1548 Dihedral : 6.686 151.006 1269 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 2.64 % Allowed : 17.41 % Favored : 79.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % 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: 2.19 (0.26), residues: 1122 helix: 3.26 (0.24), residues: 414 sheet: 0.52 (0.31), residues: 267 loop : 0.35 (0.31), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP R 98 HIS 0.005 0.001 HIS B 266 PHE 0.013 0.001 PHE R 90 TYR 0.015 0.001 TYR E 190 ARG 0.005 0.000 ARG A 169 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7642.19 seconds wall clock time: 135 minutes 15.58 seconds (8115.58 seconds total)