Starting phenix.real_space_refine on Fri Jun 13 03:51:04 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.78 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752.map" model { file = "/net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8g5p_29752/06_2025/8g5p_29752_neut.cif" } resolution = 2.78 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= 0.014 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 38 5.49 5 S 79 5.16 5 C 9110 2.51 5 N 2542 2.21 5 O 2731 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 14500 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 7214 Number of conformers: 1 Conformer: "" Number of residues, atoms: 919, 7214 Classifications: {'peptide': 919} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 61, 'TRANS': 857} Chain breaks: 5 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 125 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 4, 'HIS:plan': 1, 'ARG:plan': 7, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 68 Chain: "B" Number of atoms: 3259 Number of conformers: 1 Conformer: "" Number of residues, atoms: 407, 3259 Classifications: {'peptide': 407} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 18, 'TRANS': 388} Chain breaks: 2 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "C" Number of atoms: 3230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 408, 3230 Classifications: {'peptide': 408} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 18, 'TRANS': 389} Chain breaks: 1 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ASN:plan1': 1, 'PHE:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 35 Chain: "R" Number of atoms: 370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 370 Classifications: {'RNA': 17} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 9, 'rna3p_pyr': 6} Link IDs: {'rna2p': 2, 'rna3p': 14} Chain: "T" Number of atoms: 427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 427 Classifications: {'DNA': 21} Link IDs: {'rna3p': 20} Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" P DT T 5 " occ=0.50 ... (18 atoms not shown) pdb=" C6 DT T 5 " occ=0.50 residue: pdb=" P DA T 6 " occ=0.50 ... (19 atoms not shown) pdb=" C4 DA T 6 " occ=0.50 residue: pdb=" P DG T 7 " occ=0.50 ... (20 atoms not shown) pdb=" C4 DG T 7 " occ=0.50 Time building chain proxies: 9.09, per 1000 atoms: 0.63 Number of scatterers: 14500 At special positions: 0 Unit cell: (106.502, 104.851, 142.829, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 79 16.00 P 38 15.00 O 2731 8.00 N 2542 7.00 C 9110 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 4.02 Conformation dependent library (CDL) restraints added in 1.7 seconds 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3226 Finding SS restraints... Secondary structure from input PDB file: 55 helices and 10 sheets defined 37.0% alpha, 11.5% beta 16 base pairs and 25 stacking pairs defined. Time for finding SS restraints: 4.99 Creating SS restraints... Processing helix chain 'A' and resid 96 through 109 removed outlier: 3.999A pdb=" N LYS A 109 " --> pdb=" O GLU A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 160 removed outlier: 3.573A pdb=" N HIS A 138 " --> pdb=" O ASN A 134 " (cutoff:3.500A) Proline residue: A 149 - end of helix removed outlier: 3.932A pdb=" N ALA A 153 " --> pdb=" O PRO A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 277 removed outlier: 3.718A pdb=" N HIS A 277 " --> pdb=" O PHE A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 301 Processing helix chain 'A' and resid 305 through 315 removed outlier: 3.912A pdb=" N SER A 310 " --> pdb=" O SER A 306 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU A 311 " --> pdb=" O PHE A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 355 through 364 Processing helix chain 'A' and resid 381 through 388 Processing helix chain 'A' and resid 388 through 418 Proline residue: A 412 - end of helix Processing helix chain 'A' and resid 421 through 431 Processing helix chain 'A' and resid 440 through 470 Processing helix chain 'A' and resid 471 through 475 removed outlier: 3.548A pdb=" N LEU A 474 " --> pdb=" O CYS A 471 " (cutoff:3.500A) Processing helix chain 'A' and resid 536 through 541 removed outlier: 3.524A pdb=" N GLN A 541 " --> pdb=" O GLU A 537 " (cutoff:3.500A) Processing helix chain 'A' and resid 570 through 577 Processing helix chain 'A' and resid 598 through 603 Processing helix chain 'A' and resid 788 through 809 removed outlier: 3.532A pdb=" N LEU A 792 " --> pdb=" O GLY A 788 " (cutoff:3.500A) WARNING: missing atoms! removed outlier: 5.145A pdb=" N PHE A 800 " --> pdb=" O LYS A 796 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N TRP A 801 " --> pdb=" O MET A 797 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN A 803 " --> pdb=" O SER A 799 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N LYS A 806 " --> pdb=" O ARG A 802 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N ARG A 807 " --> pdb=" O ASN A 803 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 908 Processing helix chain 'A' and resid 915 through 923 removed outlier: 4.040A pdb=" N MET A 919 " --> pdb=" O ALA A 915 " (cutoff:3.500A) Processing helix chain 'A' and resid 934 through 940 Processing helix chain 'A' and resid 945 through 955 removed outlier: 3.752A pdb=" N TYR A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG A 953 " --> pdb=" O PHE A 949 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 970 removed outlier: 3.670A pdb=" N ASN A 970 " --> pdb=" O LEU A 966 " (cutoff:3.500A) Processing helix chain 'A' and resid 973 through 977 Processing helix chain 'A' and resid 982 through 987 Processing helix chain 'A' and resid 1058 through 1066 removed outlier: 3.523A pdb=" N GLU A1062 " --> pdb=" O PHE A1058 " (cutoff:3.500A) Processing helix chain 'A' and resid 1080 through 1084 removed outlier: 3.577A pdb=" N GLU A1084 " --> pdb=" O ARG A1081 " (cutoff:3.500A) Processing helix chain 'A' and resid 1092 through 1123 removed outlier: 3.733A pdb=" N PHE A1123 " --> pdb=" O LEU A1119 " (cutoff:3.500A) Processing helix chain 'A' and resid 1145 through 1167 removed outlier: 3.571A pdb=" N LEU A1153 " --> pdb=" O ALA A1149 " (cutoff:3.500A) Processing helix chain 'A' and resid 1175 through 1179 removed outlier: 3.759A pdb=" N PHE A1179 " --> pdb=" O SER A1176 " (cutoff:3.500A) Processing helix chain 'A' and resid 1202 through 1206 Processing helix chain 'A' and resid 1217 through 1221 Processing helix chain 'A' and resid 1226 through 1230 removed outlier: 4.000A pdb=" N GLY A1229 " --> pdb=" O LEU A1226 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 94 Processing helix chain 'B' and resid 100 through 119 Processing helix chain 'B' and resid 185 through 193 Processing helix chain 'B' and resid 194 through 201 removed outlier: 3.749A pdb=" N ASP B 198 " --> pdb=" O ASN B 195 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU B 199 " --> pdb=" O CYS B 196 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL B 200 " --> pdb=" O LEU B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 247 through 265 Processing helix chain 'B' and resid 269 through 271 No H-bonds generated for 'chain 'B' and resid 269 through 271' Processing helix chain 'B' and resid 308 through 315 removed outlier: 3.520A pdb=" N TYR B 315 " --> pdb=" O LEU B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 342 through 354 Processing helix chain 'B' and resid 393 through 397 removed outlier: 3.703A pdb=" N GLN B 397 " --> pdb=" O GLU B 394 " (cutoff:3.500A) Processing helix chain 'B' and resid 398 through 408 removed outlier: 3.927A pdb=" N LEU B 402 " --> pdb=" O VAL B 398 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N ASN B 404 " --> pdb=" O GLN B 400 " (cutoff:3.500A) Processing helix chain 'B' and resid 424 through 435 Processing helix chain 'B' and resid 444 through 448 removed outlier: 3.811A pdb=" N LEU B 448 " --> pdb=" O GLU B 445 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 484 removed outlier: 3.624A pdb=" N ASN B 484 " --> pdb=" O SER B 480 " (cutoff:3.500A) Processing helix chain 'C' and resid 68 through 75 removed outlier: 3.662A pdb=" N ILE C 72 " --> pdb=" O ALA C 68 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 78 No H-bonds generated for 'chain 'C' and resid 76 through 78' Processing helix chain 'C' and resid 100 through 119 Processing helix chain 'C' and resid 185 through 201 removed outlier: 3.730A pdb=" N ALA C 189 " --> pdb=" O LEU C 185 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N VAL C 194 " --> pdb=" O LEU C 190 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N ASN C 195 " --> pdb=" O GLU C 191 " (cutoff:3.500A) Processing helix chain 'C' and resid 247 through 266 removed outlier: 4.071A pdb=" N PHE C 266 " --> pdb=" O TRP C 262 " (cutoff:3.500A) Processing helix chain 'C' and resid 269 through 273 Processing helix chain 'C' and resid 308 through 314 Processing helix chain 'C' and resid 342 through 354 Processing helix chain 'C' and resid 395 through 409 Processing helix chain 'C' and resid 424 through 435 Processing helix chain 'C' and resid 444 through 451 removed outlier: 3.841A pdb=" N LEU C 448 " --> pdb=" O THR C 444 " (cutoff:3.500A) Processing helix chain 'C' and resid 470 through 484 Processing sheet with id=AA1, first strand: chain 'A' and resid 183 through 187 removed outlier: 3.690A pdb=" N TRP A 175 " --> pdb=" O VAL A 187 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP A 220 " --> pdb=" O TYR A 178 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N ALA A 200 " --> pdb=" O THR A 210 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ALA A 212 " --> pdb=" O ALA A 198 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N ALA A 198 " --> pdb=" O ALA A 212 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ALA A 214 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N VAL A 196 " --> pdb=" O ALA A 214 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LEU A 195 " --> pdb=" O LEU A 265 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL A 266 " --> pdb=" O LEU A 292 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 435 through 436 Processing sheet with id=AA3, first strand: chain 'A' and resid 1127 through 1132 removed outlier: 6.826A pdb=" N GLY A1127 " --> pdb=" O ARG A1142 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N ARG A1142 " --> pdb=" O GLY A1127 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N PHE A1129 " --> pdb=" O LEU A1140 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N LEU A1140 " --> pdb=" O PHE A1129 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 125 through 127 removed outlier: 6.660A pdb=" N ILE B 300 " --> pdb=" O ASP B 341 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N LEU B 299 " --> pdb=" O TYR B 291 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N TYR B 291 " --> pdb=" O LEU B 299 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N LYS B 285 " --> pdb=" O ASN B 305 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 324 through 326 Processing sheet with id=AA6, first strand: chain 'B' and resid 413 through 415 removed outlier: 7.051A pdb=" N TRP B 414 " --> pdb=" O ILE B 381 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N VAL B 383 " --> pdb=" O TRP B 414 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N LYS B 382 " --> pdb=" O PHE B 439 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N VAL B 441 " --> pdb=" O LYS B 382 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ALA B 384 " --> pdb=" O VAL B 441 " (cutoff:3.500A) removed outlier: 7.528A pdb=" N VAL B 443 " --> pdb=" O ALA B 384 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ASP B 386 " --> pdb=" O VAL B 443 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 125 through 127 removed outlier: 6.196A pdb=" N PHE C 126 " --> pdb=" O ALA C 209 " (cutoff:3.500A) removed outlier: 8.665A pdb=" N ILE C 211 " --> pdb=" O PHE C 126 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 133 through 134 Processing sheet with id=AA9, first strand: chain 'C' and resid 324 through 326 Processing sheet with id=AB1, first strand: chain 'C' and resid 413 through 415 removed outlier: 7.106A pdb=" N TRP C 414 " --> pdb=" O ILE C 381 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N VAL C 383 " --> pdb=" O TRP C 414 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N LYS C 382 " --> pdb=" O PHE C 439 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N VAL C 441 " --> pdb=" O LYS C 382 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ALA C 384 " --> pdb=" O VAL C 441 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N VAL C 443 " --> pdb=" O ALA C 384 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N ASP C 386 " --> pdb=" O VAL C 443 " (cutoff:3.500A) 515 hydrogen bonds defined for protein. 1446 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 43 hydrogen bonds 86 hydrogen bond angles 0 basepair planarities 16 basepair parallelities 25 stacking parallelities Total time for adding SS restraints: 4.88 Time building geometry restraints manager: 4.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 2285 1.28 - 1.42: 4054 1.42 - 1.55: 8385 1.55 - 1.69: 91 1.69 - 1.82: 125 Bond restraints: 14940 Sorted by residual: bond pdb=" C CYS B 399 " pdb=" O CYS B 399 " ideal model delta sigma weight residual 1.236 1.151 0.086 1.15e-02 7.56e+03 5.55e+01 bond pdb=" N ILE A 278 " pdb=" CA ILE A 278 " ideal model delta sigma weight residual 1.452 1.495 -0.042 1.18e-02 7.18e+03 1.29e+01 bond pdb=" CA PRO C 244 " pdb=" C PRO C 244 " ideal model delta sigma weight residual 1.514 1.533 -0.019 5.50e-03 3.31e+04 1.14e+01 bond pdb=" N GLY C 307 " pdb=" CA GLY C 307 " ideal model delta sigma weight residual 1.448 1.477 -0.029 9.00e-03 1.23e+04 1.06e+01 bond pdb=" C PRO C 244 " pdb=" O PRO C 244 " ideal model delta sigma weight residual 1.246 1.218 0.028 8.50e-03 1.38e+04 1.05e+01 ... (remaining 14935 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.35: 19523 2.35 - 4.70: 730 4.70 - 7.06: 154 7.06 - 9.41: 25 9.41 - 11.76: 4 Bond angle restraints: 20436 Sorted by residual: angle pdb=" CA PRO C 137 " pdb=" N PRO C 137 " pdb=" CD PRO C 137 " ideal model delta sigma weight residual 112.00 101.15 10.85 1.40e+00 5.10e-01 6.00e+01 angle pdb=" C3' U R 9 " pdb=" C2' U R 9 " pdb=" O2' U R 9 " ideal model delta sigma weight residual 110.70 99.86 10.84 1.50e+00 4.44e-01 5.23e+01 angle pdb=" N GLN A 281 " pdb=" CA GLN A 281 " pdb=" C GLN A 281 " ideal model delta sigma weight residual 113.50 104.99 8.51 1.23e+00 6.61e-01 4.79e+01 angle pdb=" N PRO A 625 " pdb=" CA PRO A 625 " pdb=" CB PRO A 625 " ideal model delta sigma weight residual 103.38 110.50 -7.12 1.05e+00 9.07e-01 4.59e+01 angle pdb=" N PRO A 340 " pdb=" CA PRO A 340 " pdb=" CB PRO A 340 " ideal model delta sigma weight residual 103.00 110.41 -7.41 1.10e+00 8.26e-01 4.54e+01 ... (remaining 20431 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.96: 8479 34.96 - 69.92: 394 69.92 - 104.87: 16 104.87 - 139.83: 0 139.83 - 174.79: 2 Dihedral angle restraints: 8891 sinusoidal: 3891 harmonic: 5000 Sorted by residual: dihedral pdb=" CD ARG B 76 " pdb=" NE ARG B 76 " pdb=" CZ ARG B 76 " pdb=" NH1 ARG B 76 " ideal model delta sinusoidal sigma weight residual 0.00 -76.58 76.58 1 1.00e+01 1.00e-02 7.37e+01 dihedral pdb=" CD ARG A 227 " pdb=" NE ARG A 227 " pdb=" CZ ARG A 227 " pdb=" NH1 ARG A 227 " ideal model delta sinusoidal sigma weight residual 0.00 -63.97 63.97 1 1.00e+01 1.00e-02 5.39e+01 dihedral pdb=" CD ARG A 279 " pdb=" NE ARG A 279 " pdb=" CZ ARG A 279 " pdb=" NH1 ARG A 279 " ideal model delta sinusoidal sigma weight residual 0.00 -46.90 46.90 1 1.00e+01 1.00e-02 3.04e+01 ... (remaining 8888 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.129: 2119 0.129 - 0.257: 77 0.257 - 0.386: 1 0.386 - 0.515: 22 0.515 - 0.643: 16 Chirality restraints: 2235 Sorted by residual: chirality pdb=" P DA T 8 " pdb=" OP1 DA T 8 " pdb=" OP2 DA T 8 " pdb=" O5' DA T 8 " both_signs ideal model delta sigma weight residual True 2.35 -2.99 -0.64 2.00e-01 2.50e+01 1.03e+01 chirality pdb=" P DT T 5 " pdb=" OP1 DT T 5 " pdb=" OP2 DT T 5 " pdb=" O5' DT T 5 " both_signs ideal model delta sigma weight residual True 2.35 2.97 -0.63 2.00e-01 2.50e+01 9.80e+00 chirality pdb=" P DC T 21 " pdb=" OP1 DC T 21 " pdb=" OP2 DC T 21 " pdb=" O5' DC T 21 " both_signs ideal model delta sigma weight residual True 2.35 -2.96 -0.62 2.00e-01 2.50e+01 9.51e+00 ... (remaining 2232 not shown) Planarity restraints: 2488 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 76 " 1.060 9.50e-02 1.11e+02 4.75e-01 1.36e+02 pdb=" NE ARG B 76 " -0.065 2.00e-02 2.50e+03 pdb=" CZ ARG B 76 " -0.009 2.00e-02 2.50e+03 pdb=" NH1 ARG B 76 " 0.007 2.00e-02 2.50e+03 pdb=" NH2 ARG B 76 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 227 " -0.990 9.50e-02 1.11e+02 4.44e-01 1.19e+02 pdb=" NE ARG A 227 " 0.058 2.00e-02 2.50e+03 pdb=" CZ ARG A 227 " 0.013 2.00e-02 2.50e+03 pdb=" NH1 ARG A 227 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG A 227 " -0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 279 " 0.791 9.50e-02 1.11e+02 3.54e-01 7.64e+01 pdb=" NE ARG A 279 " -0.048 2.00e-02 2.50e+03 pdb=" CZ ARG A 279 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG A 279 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG A 279 " 0.023 2.00e-02 2.50e+03 ... (remaining 2485 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 157 2.59 - 3.17: 12613 3.17 - 3.75: 22851 3.75 - 4.32: 30516 4.32 - 4.90: 49614 Nonbonded interactions: 115751 Sorted by model distance: nonbonded pdb=" O THR C 444 " pdb=" OG1 THR C 447 " model vdw 2.013 3.040 nonbonded pdb=" OH TYR C 193 " pdb=" O LEU C 322 " model vdw 2.041 3.040 nonbonded pdb=" OG1 THR A 885 " pdb=" O ASP A1186 " model vdw 2.053 3.040 nonbonded pdb=" OG SER B 87 " pdb=" OD1 ASP B 89 " model vdw 2.072 3.040 nonbonded pdb=" OG SER A 302 " pdb=" OH TYR A 363 " model vdw 2.091 3.040 ... (remaining 115746 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'B' and (resid 66 through 146 or (resid 147 and (name N or name CA or nam \ e C or name O or name CB )) or resid 148 through 170 or (resid 171 through 176 a \ nd (name N or name CA or name C or name O or name CB )) or resid 177 through 222 \ or (resid 223 and (name N or name CA or name C or name O or name CB )) or resid \ 224 or (resid 225 and (name N or name CA or name C or name O or name CB )) or r \ esid 226 through 283 or (resid 284 and (name N or name CA or name C or name O or \ name CB )) or resid 285 through 355 or resid 368 through 485)) selection = (chain 'C' and (resid 66 or (resid 67 through 68 and (name N or name CA or name \ C or name O or name CB )) or resid 69 through 137 or (resid 138 and (name N or n \ ame CA or name C or name O or name CB )) or resid 139 through 160 or resid 170 t \ hrough 485)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 2.120 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: 0.600 Check model and map are aligned: 0.110 Set scattering table: 0.150 Process input model: 38.780 Find NCS groups from input model: 0.340 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 53.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6425 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.118 14940 Z= 0.360 Angle : 1.046 11.759 20436 Z= 0.609 Chirality : 0.085 0.643 2235 Planarity : 0.019 0.475 2488 Dihedral : 17.668 174.789 5665 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.06 % Allowed : 7.77 % Favored : 92.17 % Rotamer: Outliers : 2.33 % Allowed : 22.33 % Favored : 75.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.21), residues: 1712 helix: 1.23 (0.23), residues: 577 sheet: 0.23 (0.34), residues: 226 loop : -1.89 (0.20), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP A1099 HIS 0.023 0.001 HIS B 309 PHE 0.015 0.001 PHE A 139 TYR 0.036 0.002 TYR C 291 ARG 0.020 0.001 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.15509 ( 558) hydrogen bonds : angle 6.97908 ( 1532) covalent geometry : bond 0.00625 (14940) covalent geometry : angle 1.04609 (20436) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 213 time to evaluate : 1.414 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 544 MET cc_start: 0.7498 (tpt) cc_final: 0.7224 (tpp) REVERT: A 553 LYS cc_start: 0.8127 (tmmt) cc_final: 0.7531 (mppt) REVERT: C 325 ARG cc_start: 0.6931 (mtp-110) cc_final: 0.6337 (ptp-170) REVERT: C 349 TYR cc_start: 0.8233 (m-10) cc_final: 0.8012 (m-10) outliers start: 34 outliers final: 11 residues processed: 239 average time/residue: 1.0189 time to fit residues: 273.1876 Evaluate side-chains 184 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 173 time to evaluate : 1.503 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 858 THR Chi-restraints excluded: chain A residue 1196 ASP Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 78 PHE Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 146 optimal weight: 0.9990 chunk 131 optimal weight: 3.9990 chunk 73 optimal weight: 8.9990 chunk 45 optimal weight: 2.9990 chunk 88 optimal weight: 20.0000 chunk 70 optimal weight: 6.9990 chunk 136 optimal weight: 0.0010 chunk 52 optimal weight: 6.9990 chunk 82 optimal weight: 0.3980 chunk 101 optimal weight: 6.9990 chunk 158 optimal weight: 1.9990 overall best weight: 1.2792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 90 GLN A 108 GLN A 398 GLN A 493 GLN ** A 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 971 HIS A1089 GLN A1098 ASN A1102 GLN A1214 GLN B 132 HIS B 158 GLN B 195 ASN B 258 HIS C 77 HIS C 84 GLN C 85 GLN C 292 ASN C 339 ASN C 355 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4406 r_free = 0.4406 target = 0.163911 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.118349 restraints weight = 28007.227| |-----------------------------------------------------------------------------| r_work (start): 0.3769 rms_B_bonded: 4.15 r_work: 0.3594 rms_B_bonded: 4.80 restraints_weight: 0.5000 r_work (final): 0.3594 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3603 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3603 r_free = 0.3603 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3603 r_free = 0.3603 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3603 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7550 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14940 Z= 0.165 Angle : 0.697 11.968 20436 Z= 0.355 Chirality : 0.046 0.350 2235 Planarity : 0.005 0.068 2488 Dihedral : 16.017 169.167 2396 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.06 % Allowed : 7.54 % Favored : 92.41 % Rotamer: Outliers : 3.90 % Allowed : 20.89 % Favored : 75.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.21), residues: 1712 helix: 1.44 (0.22), residues: 583 sheet: 0.35 (0.34), residues: 238 loop : -1.94 (0.20), residues: 891 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 918 HIS 0.010 0.001 HIS C 258 PHE 0.018 0.001 PHE A 389 TYR 0.016 0.002 TYR B 193 ARG 0.010 0.001 ARG B 225 Details of bonding type rmsd hydrogen bonds : bond 0.04228 ( 558) hydrogen bonds : angle 4.69161 ( 1532) covalent geometry : bond 0.00358 (14940) covalent geometry : angle 0.69698 (20436) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 262 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 205 time to evaluate : 1.497 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 245 ILE cc_start: 0.8396 (mt) cc_final: 0.8192 (mt) REVERT: A 295 MET cc_start: 0.8259 (mtp) cc_final: 0.7978 (mtp) REVERT: A 472 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.6614 (mp10) REVERT: A 541 GLN cc_start: 0.7841 (OUTLIER) cc_final: 0.7638 (pm20) REVERT: A 580 LEU cc_start: 0.7118 (mp) cc_final: 0.6815 (tm) REVERT: A 612 LEU cc_start: 0.6011 (OUTLIER) cc_final: 0.5090 (tp) REVERT: A 616 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.6792 (pp20) REVERT: A 793 GLU cc_start: 0.8324 (tm-30) cc_final: 0.7641 (tm-30) REVERT: A 873 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.7994 (pp20) REVERT: A 910 MET cc_start: 0.5228 (mtt) cc_final: 0.4834 (mmm) REVERT: A 968 GLN cc_start: 0.8235 (mt0) cc_final: 0.7872 (tm-30) REVERT: A 975 GLN cc_start: 0.9233 (mp10) cc_final: 0.8968 (mp10) REVERT: A 976 GLN cc_start: 0.8277 (pt0) cc_final: 0.8019 (pm20) REVERT: B 405 GLU cc_start: 0.8557 (tt0) cc_final: 0.8237 (pt0) REVERT: C 92 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.7921 (mm) REVERT: C 325 ARG cc_start: 0.6898 (mtp-110) cc_final: 0.6292 (ptm-80) REVERT: C 349 TYR cc_start: 0.8568 (m-10) cc_final: 0.8226 (m-10) REVERT: C 477 LYS cc_start: 0.8991 (mptt) cc_final: 0.8707 (mptt) outliers start: 57 outliers final: 18 residues processed: 239 average time/residue: 1.1367 time to fit residues: 307.5308 Evaluate side-chains 204 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 180 time to evaluate : 1.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 541 GLN Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 616 GLU Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 932 HIS Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 392 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 147 optimal weight: 2.9990 chunk 14 optimal weight: 0.9990 chunk 168 optimal weight: 6.9990 chunk 22 optimal weight: 4.9990 chunk 92 optimal weight: 4.9990 chunk 10 optimal weight: 6.9990 chunk 46 optimal weight: 2.9990 chunk 146 optimal weight: 4.9990 chunk 27 optimal weight: 3.9990 chunk 40 optimal weight: 9.9990 chunk 160 optimal weight: 3.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 110 HIS A 264 GLN A 277 HIS ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 195 ASN ** B 305 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4348 r_free = 0.4348 target = 0.159072 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.112732 restraints weight = 28034.600| |-----------------------------------------------------------------------------| r_work (start): 0.3680 rms_B_bonded: 4.08 r_work: 0.3501 rms_B_bonded: 4.74 restraints_weight: 0.5000 r_work (final): 0.3501 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3509 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3509 r_free = 0.3509 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3509 r_free = 0.3509 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3509 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.2212 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.057 14940 Z= 0.245 Angle : 0.754 13.186 20436 Z= 0.380 Chirality : 0.047 0.313 2235 Planarity : 0.005 0.064 2488 Dihedral : 15.990 168.873 2387 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.47 % Favored : 91.47 % Rotamer: Outliers : 5.00 % Allowed : 21.99 % Favored : 73.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.20), residues: 1712 helix: 1.06 (0.22), residues: 585 sheet: 0.13 (0.33), residues: 234 loop : -2.05 (0.20), residues: 893 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 345 HIS 0.012 0.001 HIS A 298 PHE 0.023 0.002 PHE B 266 TYR 0.039 0.002 TYR C 291 ARG 0.008 0.001 ARG A 227 Details of bonding type rmsd hydrogen bonds : bond 0.04227 ( 558) hydrogen bonds : angle 4.74063 ( 1532) covalent geometry : bond 0.00559 (14940) covalent geometry : angle 0.75401 (20436) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 180 time to evaluate : 2.098 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 278 ILE cc_start: 0.7748 (OUTLIER) cc_final: 0.7547 (mt) REVERT: A 295 MET cc_start: 0.8271 (mtp) cc_final: 0.8018 (mtp) REVERT: A 345 TRP cc_start: 0.8709 (m-90) cc_final: 0.8482 (m-90) REVERT: A 557 GLU cc_start: 0.8738 (tp30) cc_final: 0.8311 (mm-30) REVERT: A 580 LEU cc_start: 0.7268 (mp) cc_final: 0.6918 (tm) REVERT: A 793 GLU cc_start: 0.8498 (tm-30) cc_final: 0.7881 (tm-30) REVERT: A 873 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7980 (pp20) REVERT: A 910 MET cc_start: 0.5274 (mtt) cc_final: 0.4847 (mmm) REVERT: A 968 GLN cc_start: 0.8254 (mt0) cc_final: 0.7974 (tm-30) REVERT: A 976 GLN cc_start: 0.8289 (pt0) cc_final: 0.8054 (pm20) REVERT: A 1083 LEU cc_start: 0.7948 (tp) cc_final: 0.7602 (tm) REVERT: B 405 GLU cc_start: 0.8686 (tt0) cc_final: 0.8383 (pt0) REVERT: C 92 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.7945 (mm) REVERT: C 134 LYS cc_start: 0.8562 (tptt) cc_final: 0.8301 (tppt) REVERT: C 322 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8331 (pp) REVERT: C 477 LYS cc_start: 0.9023 (mptt) cc_final: 0.8768 (mptt) outliers start: 73 outliers final: 32 residues processed: 223 average time/residue: 0.9574 time to fit residues: 243.8171 Evaluate side-chains 195 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 159 time to evaluate : 1.645 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 287 SER Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 851 THR Chi-restraints excluded: chain A residue 861 THR Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 1054 GLU Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 371 VAL Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 371 VAL Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 114 optimal weight: 1.9990 chunk 27 optimal weight: 0.9980 chunk 90 optimal weight: 6.9990 chunk 3 optimal weight: 10.0000 chunk 116 optimal weight: 8.9990 chunk 26 optimal weight: 5.9990 chunk 23 optimal weight: 0.9990 chunk 138 optimal weight: 5.9990 chunk 117 optimal weight: 3.9990 chunk 8 optimal weight: 0.1980 chunk 77 optimal weight: 0.5980 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 740 ASN ** A 754 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1222 GLN ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4380 r_free = 0.4380 target = 0.161791 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.115948 restraints weight = 27793.048| |-----------------------------------------------------------------------------| r_work (start): 0.3726 rms_B_bonded: 4.04 r_work: 0.3551 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3551 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3563 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3563 r_free = 0.3563 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3563 r_free = 0.3563 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3563 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7570 moved from start: 0.2343 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 14940 Z= 0.138 Angle : 0.681 11.423 20436 Z= 0.338 Chirality : 0.044 0.275 2235 Planarity : 0.005 0.064 2488 Dihedral : 15.814 167.570 2387 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.06 % Allowed : 7.83 % Favored : 92.11 % Rotamer: Outliers : 4.32 % Allowed : 23.08 % Favored : 72.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.21), residues: 1712 helix: 1.24 (0.22), residues: 588 sheet: 0.26 (0.34), residues: 240 loop : -1.98 (0.20), residues: 884 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 918 HIS 0.011 0.001 HIS A 298 PHE 0.017 0.001 PHE C 403 TYR 0.021 0.001 TYR C 291 ARG 0.006 0.000 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.03515 ( 558) hydrogen bonds : angle 4.51607 ( 1532) covalent geometry : bond 0.00304 (14940) covalent geometry : angle 0.68132 (20436) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 183 time to evaluate : 1.487 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 278 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7406 (mt) REVERT: A 295 MET cc_start: 0.8205 (mtp) cc_final: 0.7967 (mtp) REVERT: A 472 GLN cc_start: 0.8475 (OUTLIER) cc_final: 0.6950 (mp10) REVERT: A 557 GLU cc_start: 0.8795 (tp30) cc_final: 0.8312 (mm-30) REVERT: A 580 LEU cc_start: 0.7135 (mp) cc_final: 0.6818 (tm) REVERT: A 793 GLU cc_start: 0.8425 (tm-30) cc_final: 0.7747 (tm-30) REVERT: A 873 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7710 (pp20) REVERT: A 902 LEU cc_start: 0.6865 (OUTLIER) cc_final: 0.6658 (tm) REVERT: A 910 MET cc_start: 0.5307 (mtt) cc_final: 0.4873 (mmm) REVERT: A 968 GLN cc_start: 0.8283 (mt0) cc_final: 0.8051 (tm-30) REVERT: A 976 GLN cc_start: 0.8415 (pt0) cc_final: 0.8174 (pm20) REVERT: A 1083 LEU cc_start: 0.8045 (tp) cc_final: 0.7717 (tm) REVERT: B 75 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7917 (ptp-170) REVERT: B 325 ARG cc_start: 0.6967 (mmt90) cc_final: 0.6752 (mmt90) REVERT: B 405 GLU cc_start: 0.8673 (tt0) cc_final: 0.8431 (pt0) REVERT: C 92 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.7773 (mm) REVERT: C 134 LYS cc_start: 0.8497 (tptt) cc_final: 0.8233 (tppt) REVERT: C 322 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8357 (pp) REVERT: C 325 ARG cc_start: 0.7027 (mtm110) cc_final: 0.6001 (mmm160) REVERT: C 349 TYR cc_start: 0.8446 (m-10) cc_final: 0.8184 (m-10) REVERT: C 466 MET cc_start: 0.8314 (tmm) cc_final: 0.8082 (tmm) REVERT: C 477 LYS cc_start: 0.8992 (mptt) cc_final: 0.8730 (mptt) outliers start: 63 outliers final: 22 residues processed: 217 average time/residue: 0.9401 time to fit residues: 230.9590 Evaluate side-chains 200 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 171 time to evaluate : 1.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 541 GLN Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 902 LEU Chi-restraints excluded: chain A residue 1054 GLU Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 452 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 8 optimal weight: 10.0000 chunk 151 optimal weight: 0.6980 chunk 24 optimal weight: 7.9990 chunk 86 optimal weight: 0.9990 chunk 56 optimal weight: 0.6980 chunk 27 optimal weight: 0.6980 chunk 94 optimal weight: 2.9990 chunk 30 optimal weight: 0.7980 chunk 12 optimal weight: 3.9990 chunk 170 optimal weight: 6.9990 chunk 20 optimal weight: 1.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 740 ASN A 754 HIS ** A 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 305 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4388 r_free = 0.4388 target = 0.162493 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.116831 restraints weight = 27984.128| |-----------------------------------------------------------------------------| r_work (start): 0.3739 rms_B_bonded: 4.08 r_work: 0.3565 rms_B_bonded: 4.73 restraints_weight: 0.5000 r_work (final): 0.3565 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3577 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3577 r_free = 0.3577 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3577 r_free = 0.3577 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3577 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7548 moved from start: 0.2481 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 14940 Z= 0.131 Angle : 0.678 11.495 20436 Z= 0.332 Chirality : 0.044 0.214 2235 Planarity : 0.004 0.064 2488 Dihedral : 15.705 167.542 2387 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.24 % Favored : 91.71 % Rotamer: Outliers : 4.38 % Allowed : 24.18 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.21), residues: 1712 helix: 1.31 (0.22), residues: 588 sheet: 0.23 (0.33), residues: 245 loop : -1.94 (0.21), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 918 HIS 0.009 0.001 HIS B 309 PHE 0.017 0.001 PHE C 403 TYR 0.022 0.001 TYR C 291 ARG 0.004 0.000 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.03295 ( 558) hydrogen bonds : angle 4.40761 ( 1532) covalent geometry : bond 0.00291 (14940) covalent geometry : angle 0.67805 (20436) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 182 time to evaluate : 1.495 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 278 ILE cc_start: 0.7650 (OUTLIER) cc_final: 0.7359 (mt) REVERT: A 472 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.6920 (mp10) REVERT: A 557 GLU cc_start: 0.8787 (tp30) cc_final: 0.8320 (mm-30) REVERT: A 580 LEU cc_start: 0.7101 (mp) cc_final: 0.6780 (tm) REVERT: A 612 LEU cc_start: 0.6235 (OUTLIER) cc_final: 0.5453 (tp) REVERT: A 793 GLU cc_start: 0.8407 (tm-30) cc_final: 0.7692 (tm-30) REVERT: A 873 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7671 (pp20) REVERT: A 910 MET cc_start: 0.5401 (mtt) cc_final: 0.4904 (mmm) REVERT: A 968 GLN cc_start: 0.8307 (mt0) cc_final: 0.8074 (tm-30) REVERT: A 1083 LEU cc_start: 0.8030 (tp) cc_final: 0.7713 (tm) REVERT: B 75 ARG cc_start: 0.8095 (OUTLIER) cc_final: 0.7862 (ptp-170) REVERT: B 325 ARG cc_start: 0.6951 (mmt90) cc_final: 0.6723 (mmt90) REVERT: C 92 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.7785 (mm) REVERT: C 134 LYS cc_start: 0.8494 (tptt) cc_final: 0.8230 (tppt) REVERT: C 321 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8114 (pmtt) REVERT: C 322 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.8315 (pp) REVERT: C 349 TYR cc_start: 0.8466 (m-10) cc_final: 0.8200 (m-10) REVERT: C 462 MET cc_start: 0.8057 (ppp) cc_final: 0.7577 (mmm) REVERT: C 466 MET cc_start: 0.8303 (tmm) cc_final: 0.8052 (tmm) outliers start: 64 outliers final: 26 residues processed: 222 average time/residue: 0.9732 time to fit residues: 243.4518 Evaluate side-chains 204 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 170 time to evaluate : 1.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 885 THR Chi-restraints excluded: chain A residue 890 ASP Chi-restraints excluded: chain A residue 1054 GLU Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 149 optimal weight: 4.9990 chunk 167 optimal weight: 0.7980 chunk 74 optimal weight: 0.9990 chunk 46 optimal weight: 1.9990 chunk 123 optimal weight: 0.8980 chunk 20 optimal weight: 3.9990 chunk 13 optimal weight: 5.9990 chunk 130 optimal weight: 3.9990 chunk 171 optimal weight: 30.0000 chunk 120 optimal weight: 1.9990 chunk 101 optimal weight: 7.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 740 ASN ** A 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4377 r_free = 0.4377 target = 0.161378 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.115485 restraints weight = 28203.646| |-----------------------------------------------------------------------------| r_work (start): 0.3723 rms_B_bonded: 4.12 r_work: 0.3548 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3554 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3554 r_free = 0.3554 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3554 r_free = 0.3554 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3554 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7612 moved from start: 0.2621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 14940 Z= 0.148 Angle : 0.678 11.460 20436 Z= 0.335 Chirality : 0.044 0.231 2235 Planarity : 0.004 0.064 2488 Dihedral : 15.657 167.945 2387 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 9.88 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.47 % Favored : 91.47 % Rotamer: Outliers : 4.45 % Allowed : 24.52 % Favored : 71.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.21), residues: 1712 helix: 1.30 (0.22), residues: 588 sheet: 0.27 (0.34), residues: 242 loop : -1.95 (0.21), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 607 HIS 0.009 0.001 HIS B 309 PHE 0.016 0.001 PHE C 403 TYR 0.028 0.002 TYR C 291 ARG 0.012 0.000 ARG B 225 Details of bonding type rmsd hydrogen bonds : bond 0.03363 ( 558) hydrogen bonds : angle 4.42871 ( 1532) covalent geometry : bond 0.00337 (14940) covalent geometry : angle 0.67784 (20436) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 180 time to evaluate : 2.656 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 278 ILE cc_start: 0.7610 (OUTLIER) cc_final: 0.7328 (mt) REVERT: A 382 MET cc_start: 0.7358 (tmm) cc_final: 0.7068 (tmm) REVERT: A 472 GLN cc_start: 0.8527 (OUTLIER) cc_final: 0.7012 (mp10) REVERT: A 553 LYS cc_start: 0.8411 (mmmt) cc_final: 0.7597 (mmtm) REVERT: A 557 GLU cc_start: 0.8778 (tp30) cc_final: 0.8337 (mm-30) REVERT: A 580 LEU cc_start: 0.7199 (OUTLIER) cc_final: 0.6871 (tm) REVERT: A 793 GLU cc_start: 0.8500 (tm-30) cc_final: 0.7776 (tm-30) REVERT: A 812 MET cc_start: 0.8134 (OUTLIER) cc_final: 0.7207 (ttp) REVERT: A 873 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7718 (pp20) REVERT: A 910 MET cc_start: 0.5508 (mtt) cc_final: 0.4995 (mmm) REVERT: A 968 GLN cc_start: 0.8331 (mt0) cc_final: 0.8111 (tm-30) REVERT: A 973 LEU cc_start: 0.7948 (OUTLIER) cc_final: 0.7304 (pp) REVERT: A 985 MET cc_start: 0.4869 (mpp) cc_final: 0.4487 (pmm) REVERT: A 1083 LEU cc_start: 0.8058 (tp) cc_final: 0.7740 (tm) REVERT: B 75 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.8009 (ptp-170) REVERT: B 225 ARG cc_start: 0.8435 (ttp80) cc_final: 0.8179 (tmm-80) REVERT: B 325 ARG cc_start: 0.7035 (mmt90) cc_final: 0.6830 (mmt90) REVERT: B 407 LEU cc_start: 0.8981 (mt) cc_final: 0.8729 (mp) REVERT: C 92 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.7801 (mm) REVERT: C 134 LYS cc_start: 0.8495 (tptt) cc_final: 0.8241 (tppt) REVERT: C 321 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8189 (pmtt) REVERT: C 322 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8395 (pp) REVERT: C 349 TYR cc_start: 0.8528 (m-10) cc_final: 0.8240 (m-10) REVERT: C 466 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.8029 (tmm) outliers start: 65 outliers final: 27 residues processed: 223 average time/residue: 1.0179 time to fit residues: 259.8398 Evaluate side-chains 207 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 169 time to evaluate : 1.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 740 ASN Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 812 MET Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 954 ILE Chi-restraints excluded: chain A residue 973 LEU Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 466 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 165 optimal weight: 0.0270 chunk 24 optimal weight: 5.9990 chunk 79 optimal weight: 0.9990 chunk 78 optimal weight: 3.9990 chunk 148 optimal weight: 3.9990 chunk 83 optimal weight: 6.9990 chunk 139 optimal weight: 5.9990 chunk 100 optimal weight: 2.9990 chunk 104 optimal weight: 0.7980 chunk 143 optimal weight: 0.7980 chunk 166 optimal weight: 1.9990 overall best weight: 0.9242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 440 ASN A 613 HIS A 879 GLN ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4380 r_free = 0.4380 target = 0.161910 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.116691 restraints weight = 27901.614| |-----------------------------------------------------------------------------| r_work (start): 0.3730 rms_B_bonded: 4.04 r_work: 0.3556 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3556 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3572 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3572 r_free = 0.3572 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3572 r_free = 0.3572 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3572 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7562 moved from start: 0.2695 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 14940 Z= 0.136 Angle : 0.699 12.425 20436 Z= 0.340 Chirality : 0.044 0.305 2235 Planarity : 0.004 0.064 2488 Dihedral : 15.609 168.184 2387 Min Nonbonded Distance : 2.457 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.47 % Favored : 91.47 % Rotamer: Outliers : 3.97 % Allowed : 25.14 % Favored : 70.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.21), residues: 1712 helix: 1.25 (0.22), residues: 595 sheet: 0.32 (0.34), residues: 245 loop : -1.95 (0.21), residues: 872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A1099 HIS 0.009 0.001 HIS B 309 PHE 0.016 0.001 PHE C 403 TYR 0.025 0.002 TYR C 291 ARG 0.010 0.000 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.03285 ( 558) hydrogen bonds : angle 4.45540 ( 1532) covalent geometry : bond 0.00304 (14940) covalent geometry : angle 0.69929 (20436) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 177 time to evaluate : 1.463 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 278 ILE cc_start: 0.7557 (OUTLIER) cc_final: 0.7284 (mt) REVERT: A 382 MET cc_start: 0.7464 (tmm) cc_final: 0.7169 (tmm) REVERT: A 472 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.6979 (mp10) REVERT: A 557 GLU cc_start: 0.8794 (tp30) cc_final: 0.8369 (mm-30) REVERT: A 580 LEU cc_start: 0.7130 (OUTLIER) cc_final: 0.6795 (tm) REVERT: A 612 LEU cc_start: 0.6224 (OUTLIER) cc_final: 0.5423 (tp) REVERT: A 616 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.6981 (pp20) REVERT: A 793 GLU cc_start: 0.8362 (tm-30) cc_final: 0.7593 (tm-30) REVERT: A 812 MET cc_start: 0.8088 (OUTLIER) cc_final: 0.7173 (ttp) REVERT: A 873 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7495 (pp20) REVERT: A 910 MET cc_start: 0.5451 (mtt) cc_final: 0.4947 (mmm) REVERT: A 968 GLN cc_start: 0.8333 (mt0) cc_final: 0.8109 (tm-30) REVERT: A 976 GLN cc_start: 0.8865 (mm-40) cc_final: 0.8619 (pm20) REVERT: A 985 MET cc_start: 0.4874 (mpp) cc_final: 0.4403 (pmm) REVERT: A 1083 LEU cc_start: 0.8027 (tp) cc_final: 0.7715 (tm) REVERT: A 1206 MET cc_start: 0.4990 (mmt) cc_final: 0.4729 (mmm) REVERT: B 75 ARG cc_start: 0.8276 (OUTLIER) cc_final: 0.8036 (ptp-170) REVERT: B 219 PHE cc_start: 0.7942 (OUTLIER) cc_final: 0.7458 (p90) REVERT: B 225 ARG cc_start: 0.8446 (ttp80) cc_final: 0.8200 (tmm-80) REVERT: B 325 ARG cc_start: 0.6963 (mmt90) cc_final: 0.6744 (mmt90) REVERT: B 407 LEU cc_start: 0.8949 (mt) cc_final: 0.8697 (mp) REVERT: C 92 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.7811 (mm) REVERT: C 134 LYS cc_start: 0.8489 (tptt) cc_final: 0.8238 (tppt) REVERT: C 321 LYS cc_start: 0.8915 (OUTLIER) cc_final: 0.8187 (pmtt) REVERT: C 322 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8364 (pp) REVERT: C 325 ARG cc_start: 0.7165 (mtm110) cc_final: 0.6071 (mmm160) REVERT: C 349 TYR cc_start: 0.8488 (m-10) cc_final: 0.8204 (m-10) REVERT: C 407 LEU cc_start: 0.7530 (OUTLIER) cc_final: 0.7187 (mp) REVERT: C 436 SER cc_start: 0.8127 (m) cc_final: 0.7825 (t) REVERT: C 466 MET cc_start: 0.8289 (OUTLIER) cc_final: 0.7997 (tmm) REVERT: C 477 LYS cc_start: 0.8985 (mptt) cc_final: 0.8695 (mptt) outliers start: 58 outliers final: 26 residues processed: 215 average time/residue: 0.9659 time to fit residues: 234.8293 Evaluate side-chains 209 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 169 time to evaluate : 1.564 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 616 GLU Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 812 MET Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 954 ILE Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 219 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 319 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 407 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 466 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 106 optimal weight: 0.6980 chunk 46 optimal weight: 1.9990 chunk 78 optimal weight: 0.7980 chunk 109 optimal weight: 5.9990 chunk 52 optimal weight: 9.9990 chunk 62 optimal weight: 3.9990 chunk 23 optimal weight: 7.9990 chunk 1 optimal weight: 6.9990 chunk 93 optimal weight: 4.9990 chunk 42 optimal weight: 0.9980 chunk 146 optimal weight: 7.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 740 ASN ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4363 r_free = 0.4363 target = 0.160377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.114511 restraints weight = 27891.835| |-----------------------------------------------------------------------------| r_work (start): 0.3706 rms_B_bonded: 4.05 r_work: 0.3532 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3532 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3538 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3538 r_free = 0.3538 target_work(ls_wunit_k1) = 0.101 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3538 r_free = 0.3538 target_work(ls_wunit_k1) = 0.101 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3538 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.2833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 14940 Z= 0.167 Angle : 0.720 11.980 20436 Z= 0.351 Chirality : 0.045 0.286 2235 Planarity : 0.004 0.063 2488 Dihedral : 15.624 168.887 2387 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.88 % Favored : 91.06 % Rotamer: Outliers : 3.97 % Allowed : 25.34 % Favored : 70.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.21), residues: 1712 helix: 1.31 (0.22), residues: 585 sheet: 0.19 (0.34), residues: 239 loop : -1.99 (0.20), residues: 888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A1099 HIS 0.009 0.001 HIS B 309 PHE 0.016 0.001 PHE C 403 TYR 0.033 0.002 TYR C 291 ARG 0.008 0.000 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.03471 ( 558) hydrogen bonds : angle 4.49394 ( 1532) covalent geometry : bond 0.00381 (14940) covalent geometry : angle 0.71952 (20436) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 171 time to evaluate : 1.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.6034 (OUTLIER) cc_final: 0.5552 (tp30) REVERT: A 472 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.6985 (mp10) REVERT: A 553 LYS cc_start: 0.8434 (mmmt) cc_final: 0.7614 (mmtm) REVERT: A 557 GLU cc_start: 0.8823 (tp30) cc_final: 0.8388 (mm-30) REVERT: A 580 LEU cc_start: 0.7190 (OUTLIER) cc_final: 0.6811 (tm) REVERT: A 616 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7049 (pp20) REVERT: A 793 GLU cc_start: 0.8353 (tm-30) cc_final: 0.7460 (tm-30) REVERT: A 812 MET cc_start: 0.8156 (OUTLIER) cc_final: 0.7358 (ttp) REVERT: A 873 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7668 (pp20) REVERT: A 895 GLU cc_start: 0.7511 (mp0) cc_final: 0.7295 (mp0) REVERT: A 910 MET cc_start: 0.5499 (mtt) cc_final: 0.4997 (mmm) REVERT: A 968 GLN cc_start: 0.8306 (mt0) cc_final: 0.8089 (tm-30) REVERT: A 975 GLN cc_start: 0.9343 (mm-40) cc_final: 0.8894 (mp10) REVERT: A 976 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8604 (pt0) REVERT: A 985 MET cc_start: 0.4965 (mpp) cc_final: 0.4642 (ptp) REVERT: A 1083 LEU cc_start: 0.8049 (tp) cc_final: 0.7718 (tm) REVERT: B 75 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.8089 (ptp-170) REVERT: B 219 PHE cc_start: 0.7923 (OUTLIER) cc_final: 0.7320 (p90) REVERT: B 407 LEU cc_start: 0.8973 (mt) cc_final: 0.8724 (mp) REVERT: C 92 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.7846 (mm) REVERT: C 134 LYS cc_start: 0.8505 (tptt) cc_final: 0.8261 (tppt) REVERT: C 321 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8178 (pmtt) REVERT: C 322 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8372 (pp) REVERT: C 325 ARG cc_start: 0.7187 (mtm110) cc_final: 0.6075 (mmm160) REVERT: C 466 MET cc_start: 0.8270 (OUTLIER) cc_final: 0.7971 (tmm) REVERT: C 477 LYS cc_start: 0.9003 (mptt) cc_final: 0.8710 (mptt) outliers start: 58 outliers final: 32 residues processed: 208 average time/residue: 1.0178 time to fit residues: 239.9428 Evaluate side-chains 216 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 172 time to evaluate : 1.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 139 PHE Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 295 MET Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 616 GLU Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 812 MET Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 954 ILE Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 219 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 319 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 371 VAL Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 466 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 44 optimal weight: 3.9990 chunk 60 optimal weight: 10.0000 chunk 65 optimal weight: 0.9980 chunk 2 optimal weight: 5.9990 chunk 24 optimal weight: 3.9990 chunk 14 optimal weight: 10.0000 chunk 150 optimal weight: 2.9990 chunk 1 optimal weight: 6.9990 chunk 37 optimal weight: 0.9980 chunk 67 optimal weight: 1.9990 chunk 172 optimal weight: 10.0000 overall best weight: 2.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 540 GLN A 740 ASN ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 366 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4347 r_free = 0.4347 target = 0.159066 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3750 r_free = 0.3750 target = 0.112792 restraints weight = 28018.445| |-----------------------------------------------------------------------------| r_work (start): 0.3681 rms_B_bonded: 4.07 r_work: 0.3509 rms_B_bonded: 4.67 restraints_weight: 0.5000 r_work (final): 0.3509 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3515 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3515 r_free = 0.3515 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3515 r_free = 0.3515 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3515 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7626 moved from start: 0.3002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 14940 Z= 0.193 Angle : 0.753 12.225 20436 Z= 0.370 Chirality : 0.046 0.257 2235 Planarity : 0.005 0.063 2488 Dihedral : 15.660 169.439 2387 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 11.46 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.46 % Favored : 90.48 % Rotamer: Outliers : 3.84 % Allowed : 25.34 % Favored : 70.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.20), residues: 1712 helix: 1.14 (0.22), residues: 583 sheet: 0.12 (0.34), residues: 237 loop : -2.05 (0.20), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A1099 HIS 0.009 0.001 HIS B 309 PHE 0.020 0.001 PHE B 145 TYR 0.037 0.002 TYR C 291 ARG 0.007 0.000 ARG B 225 Details of bonding type rmsd hydrogen bonds : bond 0.03613 ( 558) hydrogen bonds : angle 4.57436 ( 1532) covalent geometry : bond 0.00441 (14940) covalent geometry : angle 0.75271 (20436) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 174 time to evaluate : 1.615 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.6061 (OUTLIER) cc_final: 0.5597 (tp30) REVERT: A 347 TRP cc_start: 0.8068 (p90) cc_final: 0.7714 (p90) REVERT: A 382 MET cc_start: 0.7616 (tmm) cc_final: 0.7376 (tmm) REVERT: A 472 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.7032 (mp10) REVERT: A 538 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.6821 (mm-30) REVERT: A 553 LYS cc_start: 0.8555 (mmmt) cc_final: 0.7738 (mmtm) REVERT: A 557 GLU cc_start: 0.8797 (tp30) cc_final: 0.8355 (mm-30) REVERT: A 580 LEU cc_start: 0.7254 (OUTLIER) cc_final: 0.6853 (tm) REVERT: A 616 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7133 (pp20) REVERT: A 793 GLU cc_start: 0.8349 (tm-30) cc_final: 0.7442 (tm-30) REVERT: A 796 LYS cc_start: 0.8636 (ttpp) cc_final: 0.8261 (mtmt) REVERT: A 873 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7663 (pp20) REVERT: A 910 MET cc_start: 0.5577 (mtt) cc_final: 0.5065 (mmm) REVERT: A 968 GLN cc_start: 0.8290 (mt0) cc_final: 0.8055 (tm-30) REVERT: A 975 GLN cc_start: 0.9365 (mm-40) cc_final: 0.8908 (mp10) REVERT: A 976 GLN cc_start: 0.8855 (mm-40) cc_final: 0.8614 (pt0) REVERT: A 985 MET cc_start: 0.5166 (mpp) cc_final: 0.4905 (ptp) REVERT: A 1083 LEU cc_start: 0.8031 (tp) cc_final: 0.7762 (tm) REVERT: C 92 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.7840 (mm) REVERT: C 134 LYS cc_start: 0.8534 (tptt) cc_final: 0.8288 (tppt) REVERT: C 321 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8196 (pmtt) REVERT: C 322 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8353 (pp) REVERT: C 325 ARG cc_start: 0.7241 (mtm110) cc_final: 0.6103 (mmm160) REVERT: C 436 SER cc_start: 0.8306 (m) cc_final: 0.8010 (t) REVERT: C 466 MET cc_start: 0.8295 (OUTLIER) cc_final: 0.7996 (tmm) REVERT: C 477 LYS cc_start: 0.9015 (mptt) cc_final: 0.8723 (mptt) outliers start: 56 outliers final: 31 residues processed: 208 average time/residue: 1.1120 time to fit residues: 265.4207 Evaluate side-chains 208 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 167 time to evaluate : 1.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 207 THR Chi-restraints excluded: chain A residue 295 MET Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 538 GLU Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 616 GLU Chi-restraints excluded: chain A residue 740 ASN Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 921 LEU Chi-restraints excluded: chain A residue 954 ILE Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 319 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain B residue 460 THR Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 371 VAL Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 466 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 157 optimal weight: 0.8980 chunk 40 optimal weight: 9.9990 chunk 98 optimal weight: 20.0000 chunk 142 optimal weight: 4.9990 chunk 104 optimal weight: 4.9990 chunk 96 optimal weight: 1.9990 chunk 11 optimal weight: 0.0570 chunk 108 optimal weight: 0.7980 chunk 113 optimal weight: 0.7980 chunk 103 optimal weight: 0.2980 chunk 94 optimal weight: 0.0980 overall best weight: 0.4098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 740 ASN ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 976 GLN ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 305 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4392 r_free = 0.4392 target = 0.162827 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.117406 restraints weight = 27903.433| |-----------------------------------------------------------------------------| r_work (start): 0.3749 rms_B_bonded: 4.07 r_work: 0.3580 rms_B_bonded: 4.68 restraints_weight: 0.5000 r_work (final): 0.3580 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3589 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3589 r_free = 0.3589 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.42 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3589 r_free = 0.3589 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3589 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.3018 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 14940 Z= 0.132 Angle : 0.743 12.967 20436 Z= 0.360 Chirality : 0.045 0.256 2235 Planarity : 0.004 0.065 2488 Dihedral : 15.547 169.200 2387 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.70 % Favored : 91.24 % Rotamer: Outliers : 2.74 % Allowed : 27.05 % Favored : 70.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.21), residues: 1712 helix: 1.23 (0.22), residues: 589 sheet: 0.27 (0.33), residues: 243 loop : -1.98 (0.21), residues: 880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP A 347 HIS 0.010 0.001 HIS B 309 PHE 0.015 0.001 PHE C 403 TYR 0.028 0.002 TYR C 291 ARG 0.007 0.000 ARG C 325 Details of bonding type rmsd hydrogen bonds : bond 0.03265 ( 558) hydrogen bonds : angle 4.52221 ( 1532) covalent geometry : bond 0.00286 (14940) covalent geometry : angle 0.74283 (20436) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3424 Ramachandran restraints generated. 1712 Oldfield, 0 Emsley, 1712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 183 time to evaluate : 1.650 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.6020 (OUTLIER) cc_final: 0.5542 (tp30) REVERT: A 347 TRP cc_start: 0.8049 (p90) cc_final: 0.7474 (p90) REVERT: A 382 MET cc_start: 0.7614 (tmm) cc_final: 0.7352 (tmm) REVERT: A 472 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.6858 (mp10) REVERT: A 538 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.6620 (mm-30) REVERT: A 553 LYS cc_start: 0.8540 (mmmt) cc_final: 0.7807 (mmtm) REVERT: A 616 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7128 (pp20) REVERT: A 774 MET cc_start: 0.6485 (ptm) cc_final: 0.6237 (ppp) REVERT: A 793 GLU cc_start: 0.8287 (tm-30) cc_final: 0.7359 (tm-30) REVERT: A 873 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7606 (pp20) REVERT: A 910 MET cc_start: 0.5406 (mtt) cc_final: 0.4962 (mmm) REVERT: A 918 TRP cc_start: 0.7540 (t60) cc_final: 0.7258 (t60) REVERT: A 968 GLN cc_start: 0.8343 (mt0) cc_final: 0.8090 (tm-30) REVERT: A 975 GLN cc_start: 0.9365 (mm-40) cc_final: 0.8906 (mp10) REVERT: A 976 GLN cc_start: 0.8936 (mm110) cc_final: 0.8615 (pt0) REVERT: A 985 MET cc_start: 0.5071 (mpp) cc_final: 0.4825 (ptp) REVERT: A 1083 LEU cc_start: 0.8034 (tp) cc_final: 0.7677 (tm) REVERT: B 219 PHE cc_start: 0.8075 (OUTLIER) cc_final: 0.7338 (p90) REVERT: B 225 ARG cc_start: 0.8507 (ttp80) cc_final: 0.8274 (tmm-80) REVERT: C 92 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7768 (mm) REVERT: C 134 LYS cc_start: 0.8532 (tptt) cc_final: 0.8273 (tppt) REVERT: C 321 LYS cc_start: 0.8928 (OUTLIER) cc_final: 0.8187 (pmtt) REVERT: C 322 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8369 (pp) REVERT: C 325 ARG cc_start: 0.7217 (mtm110) cc_final: 0.6086 (mmm160) REVERT: C 349 TYR cc_start: 0.8426 (m-10) cc_final: 0.8142 (m-10) REVERT: C 466 MET cc_start: 0.8278 (OUTLIER) cc_final: 0.7986 (tmm) REVERT: C 477 LYS cc_start: 0.8995 (mptt) cc_final: 0.8672 (mptt) outliers start: 40 outliers final: 25 residues processed: 207 average time/residue: 0.9533 time to fit residues: 223.7778 Evaluate side-chains 210 residues out of total 1505 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 175 time to evaluate : 1.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 472 GLN Chi-restraints excluded: chain A residue 538 GLU Chi-restraints excluded: chain A residue 539 PHE Chi-restraints excluded: chain A residue 616 GLU Chi-restraints excluded: chain A residue 769 ASP Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 1212 ILE Chi-restraints excluded: chain A residue 1226 LEU Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 219 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 305 ASN Chi-restraints excluded: chain B residue 319 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 347 LEU Chi-restraints excluded: chain C residue 92 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 278 CYS Chi-restraints excluded: chain C residue 321 LYS Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 VAL Chi-restraints excluded: chain C residue 418 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 466 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 167 optimal weight: 0.8980 chunk 66 optimal weight: 9.9990 chunk 171 optimal weight: 30.0000 chunk 49 optimal weight: 0.0370 chunk 15 optimal weight: 5.9990 chunk 23 optimal weight: 8.9990 chunk 127 optimal weight: 2.9990 chunk 2 optimal weight: 6.9990 chunk 54 optimal weight: 0.9990 chunk 151 optimal weight: 0.9990 chunk 87 optimal weight: 0.9980 overall best weight: 0.7862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 740 ASN ** A 906 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4391 r_free = 0.4391 target = 0.162680 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.117271 restraints weight = 27847.044| |-----------------------------------------------------------------------------| r_work (start): 0.3746 rms_B_bonded: 4.06 r_work: 0.3574 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3574 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3584 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3584 r_free = 0.3584 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3584 r_free = 0.3584 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3584 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.3058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.157 14940 Z= 0.182 Angle : 0.938 59.146 20436 Z= 0.505 Chirality : 0.045 0.313 2235 Planarity : 0.004 0.065 2488 Dihedral : 15.536 169.209 2386 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 11.32 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.59 % Favored : 91.36 % Rotamer: Outliers : 2.40 % Allowed : 27.47 % Favored : 70.14 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.21), residues: 1712 helix: 1.22 (0.22), residues: 589 sheet: 0.26 (0.33), residues: 243 loop : -1.99 (0.20), residues: 880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP A 347 HIS 0.009 0.001 HIS B 309 PHE 0.014 0.001 PHE C 403 TYR 0.021 0.002 TYR B 193 ARG 0.006 0.000 ARG B 225 Details of bonding type rmsd hydrogen bonds : bond 0.03268 ( 558) hydrogen bonds : angle 4.53748 ( 1532) covalent geometry : bond 0.00378 (14940) covalent geometry : angle 0.93765 (20436) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 15874.79 seconds wall clock time: 273 minutes 42.67 seconds (16422.67 seconds total)