Starting phenix.real_space_refine on Sun May 25 17:59:26 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.cif Found real_map, /net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.map" model { file = "/net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8kd3_37123/05_2025/8kd3_37123.cif" } resolution = 2.9 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= 0.002 sd= 0.011 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: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 328 5.49 5 S 100 5.16 5 C 16471 2.51 5 N 4897 2.21 5 O 5779 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 27576 Number of models: 1 Model: "" Number of chains: 17 Chain: "A" Number of atoms: 3073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3073 Classifications: {'peptide': 388} Link IDs: {'PTRANS': 15, 'TRANS': 372} Chain breaks: 1 Chain: "B" Number of atoms: 4545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 542, 4545 Classifications: {'peptide': 542} Link IDs: {'PTRANS': 12, 'TRANS': 529} Chain breaks: 2 Chain: "D" Number of atoms: 1884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1884 Classifications: {'peptide': 231} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 222} Chain breaks: 2 Chain: "E" Number of atoms: 2620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2620 Classifications: {'peptide': 318} Link IDs: {'PTRANS': 18, 'TRANS': 299} Chain breaks: 3 Chain: "F" Number of atoms: 1647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1647 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 2 Chain: "G" Number of atoms: 1043 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1043 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 6, 'TRANS': 119} Chain breaks: 2 Chain: "O" Number of atoms: 822 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 822 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'M3L:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "Q" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 825 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "R" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 730 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 2, 'TRANS': 90} Chain: "S" Number of atoms: 848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 848 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 4, 'TRANS': 98} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'M3L:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "U" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 825 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "V" Number of atoms: 715 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 715 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 2, 'TRANS': 88} Chain: "X" Number of atoms: 3384 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 3384 Classifications: {'DNA': 164} Link IDs: {'rna3p': 163} Chain: "Y" Number of atoms: 3340 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 3340 Classifications: {'DNA': 164} Link IDs: {'rna3p': 163} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 17.85, per 1000 atoms: 0.65 Number of scatterers: 27576 At special positions: 0 Unit cell: (137.03, 161.17, 188.15, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 100 16.00 P 328 15.00 O 5779 8.00 N 4897 7.00 C 16471 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS E 303 " - pdb=" SG CYS E 306 " distance=2.03 Simple disulfide: pdb=" SG CYS G 263 " - pdb=" SG CYS G 266 " distance=2.03 Simple disulfide: pdb=" SG CYS G 303 " - pdb=" SG CYS G 306 " distance=2.04 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 7.17 Conformation dependent library (CDL) restraints added in 2.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 501 " pdb="ZN ZN A 501 " - pdb=" ND1 HIS A 188 " 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4866 Finding SS restraints... Secondary structure from input PDB file: 103 helices and 18 sheets defined 56.7% alpha, 3.6% beta 139 base pairs and 270 stacking pairs defined. Time for finding SS restraints: 11.45 Creating SS restraints... Processing helix chain 'A' and resid 42 through 55 removed outlier: 4.295A pdb=" N ARG A 46 " --> pdb=" O PRO A 42 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N MET A 47 " --> pdb=" O HIS A 43 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 61 removed outlier: 3.933A pdb=" N LYS A 59 " --> pdb=" O GLY A 56 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS A 60 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET A 61 " --> pdb=" O TYR A 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 56 through 61' Processing helix chain 'A' and resid 79 through 88 Processing helix chain 'A' and resid 115 through 136 Processing helix chain 'A' and resid 164 through 175 removed outlier: 3.574A pdb=" N LEU A 168 " --> pdb=" O ASN A 164 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 197 removed outlier: 3.838A pdb=" N GLU A 194 " --> pdb=" O GLY A 190 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 230 Processing helix chain 'A' and resid 243 through 262 Proline residue: A 253 - end of helix Processing helix chain 'A' and resid 287 through 300 removed outlier: 4.011A pdb=" N CYS A 294 " --> pdb=" O GLY A 290 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N VAL A 295 " --> pdb=" O HIS A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 315 through 330 removed outlier: 3.564A pdb=" N ARG A 320 " --> pdb=" O ARG A 316 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 347 removed outlier: 3.569A pdb=" N TYR A 346 " --> pdb=" O TYR A 343 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR A 347 " --> pdb=" O TYR A 344 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 343 through 347' Processing helix chain 'A' and resid 365 through 381 Processing helix chain 'B' and resid 665 through 677 removed outlier: 4.618A pdb=" N PHE B 669 " --> pdb=" O GLU B 665 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N GLU B 670 " --> pdb=" O VAL B 666 " (cutoff:3.500A) Processing helix chain 'B' and resid 678 through 694 Processing helix chain 'B' and resid 698 through 710 removed outlier: 3.550A pdb=" N PHE B 708 " --> pdb=" O GLU B 704 " (cutoff:3.500A) Processing helix chain 'B' and resid 713 through 725 Processing helix chain 'B' and resid 759 through 764 removed outlier: 3.674A pdb=" N THR B 763 " --> pdb=" O PRO B 759 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE B 764 " --> pdb=" O LYS B 760 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 759 through 764' Processing helix chain 'B' and resid 771 through 778 Processing helix chain 'B' and resid 785 through 791 removed outlier: 3.711A pdb=" N ALA B 789 " --> pdb=" O HIS B 785 " (cutoff:3.500A) Processing helix chain 'B' and resid 801 through 839 removed outlier: 3.667A pdb=" N TYR B 817 " --> pdb=" O GLU B 813 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASP B 818 " --> pdb=" O ARG B 814 " (cutoff:3.500A) Processing helix chain 'B' and resid 843 through 848 removed outlier: 4.023A pdb=" N ASN B 848 " --> pdb=" O ASN B 844 " (cutoff:3.500A) Processing helix chain 'B' and resid 861 through 871 Processing helix chain 'B' and resid 872 through 886 removed outlier: 3.963A pdb=" N PHE B 877 " --> pdb=" O LYS B 873 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLU B 878 " --> pdb=" O GLU B 874 " (cutoff:3.500A) Processing helix chain 'B' and resid 890 through 929 removed outlier: 3.996A pdb=" N LYS B 914 " --> pdb=" O ARG B 910 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL B 915 " --> pdb=" O GLU B 911 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYS B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N PHE B 925 " --> pdb=" O GLN B 921 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS B 926 " --> pdb=" O LYS B 922 " (cutoff:3.500A) Processing helix chain 'B' and resid 934 through 943 removed outlier: 4.035A pdb=" N LYS B 940 " --> pdb=" O LYS B 936 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 967 removed outlier: 3.808A pdb=" N ILE B 955 " --> pdb=" O GLU B 951 " (cutoff:3.500A) Processing helix chain 'B' and resid 982 through 997 removed outlier: 4.085A pdb=" N TYR B 986 " --> pdb=" O LYS B 982 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR B 997 " --> pdb=" O ASP B 993 " (cutoff:3.500A) Processing helix chain 'B' and resid 1003 through 1022 removed outlier: 3.632A pdb=" N ILE B1018 " --> pdb=" O LEU B1014 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N PHE B1022 " --> pdb=" O ILE B1018 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1164 removed outlier: 3.916A pdb=" N MET B1164 " --> pdb=" O GLU B1160 " (cutoff:3.500A) Processing helix chain 'B' and resid 1164 through 1174 removed outlier: 3.867A pdb=" N LYS B1170 " --> pdb=" O GLU B1166 " (cutoff:3.500A) Processing helix chain 'B' and resid 1178 through 1184 Processing helix chain 'B' and resid 1202 through 1217 Processing helix chain 'B' and resid 1221 through 1230 Processing helix chain 'B' and resid 1236 through 1240 removed outlier: 3.803A pdb=" N LEU B1239 " --> pdb=" O ALA B1236 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TYR B1240 " --> pdb=" O PHE B1237 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1236 through 1240' Processing helix chain 'B' and resid 1241 through 1259 removed outlier: 3.583A pdb=" N THR B1255 " --> pdb=" O LYS B1251 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU B1256 " --> pdb=" O HIS B1252 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N MET B1257 " --> pdb=" O ALA B1253 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR B1258 " --> pdb=" O HIS B1254 " (cutoff:3.500A) Processing helix chain 'B' and resid 1259 through 1273 Processing helix chain 'B' and resid 1282 through 1294 Processing helix chain 'B' and resid 1307 through 1309 No H-bonds generated for 'chain 'B' and resid 1307 through 1309' Processing helix chain 'D' and resid 98 through 113 Processing helix chain 'D' and resid 225 through 241 Processing helix chain 'D' and resid 253 through 269 removed outlier: 3.587A pdb=" N LEU D 269 " --> pdb=" O VAL D 265 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 293 Processing helix chain 'D' and resid 302 through 316 Processing helix chain 'D' and resid 321 through 325 removed outlier: 3.517A pdb=" N ILE D 325 " --> pdb=" O PRO D 322 " (cutoff:3.500A) Processing helix chain 'D' and resid 327 through 344 removed outlier: 4.038A pdb=" N LEU D 331 " --> pdb=" O GLY D 327 " (cutoff:3.500A) Proline residue: D 339 - end of helix Processing helix chain 'D' and resid 348 through 369 removed outlier: 3.503A pdb=" N HIS D 369 " --> pdb=" O TRP D 365 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 399 Processing helix chain 'E' and resid 292 through 296 removed outlier: 3.905A pdb=" N LEU E 296 " --> pdb=" O PRO E 293 " (cutoff:3.500A) Processing helix chain 'E' and resid 303 through 310 Processing helix chain 'E' and resid 321 through 330 removed outlier: 3.712A pdb=" N ILE E 327 " --> pdb=" O GLU E 323 " (cutoff:3.500A) Processing helix chain 'E' and resid 333 through 345 removed outlier: 4.118A pdb=" N LYS E 338 " --> pdb=" O LYS E 334 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N LEU E 339 " --> pdb=" O ILE E 335 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASP E 344 " --> pdb=" O LEU E 340 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER E 345 " --> pdb=" O PHE E 341 " (cutoff:3.500A) Processing helix chain 'E' and resid 354 through 360 removed outlier: 3.984A pdb=" N THR E 360 " --> pdb=" O TYR E 356 " (cutoff:3.500A) Processing helix chain 'E' and resid 382 through 387 Processing helix chain 'E' and resid 402 through 407 removed outlier: 3.566A pdb=" N THR E 405 " --> pdb=" O ASN E 402 " (cutoff:3.500A) Processing helix chain 'E' and resid 430 through 434 Processing helix chain 'E' and resid 543 through 559 Processing helix chain 'F' and resid 98 through 113 removed outlier: 3.808A pdb=" N GLU F 102 " --> pdb=" O ARG F 98 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 239 removed outlier: 3.972A pdb=" N VAL F 233 " --> pdb=" O LYS F 229 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLU F 237 " --> pdb=" O VAL F 233 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR F 238 " --> pdb=" O ASP F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 260 removed outlier: 4.371A pdb=" N VAL F 257 " --> pdb=" O THR F 253 " (cutoff:3.500A) Processing helix chain 'F' and resid 261 through 263 No H-bonds generated for 'chain 'F' and resid 261 through 263' Processing helix chain 'F' and resid 275 through 292 removed outlier: 4.318A pdb=" N TYR F 281 " --> pdb=" O GLN F 277 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS F 291 " --> pdb=" O LEU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 299 through 314 Processing helix chain 'F' and resid 328 through 338 removed outlier: 4.310A pdb=" N LEU F 332 " --> pdb=" O ALA F 328 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ARG F 333 " --> pdb=" O ILE F 329 " (cutoff:3.500A) Processing helix chain 'F' and resid 338 through 343 Processing helix chain 'F' and resid 348 through 368 removed outlier: 3.709A pdb=" N CYS F 352 " --> pdb=" O ASP F 348 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N MET F 368 " --> pdb=" O VAL F 364 " (cutoff:3.500A) Processing helix chain 'G' and resid 303 through 312 Processing helix chain 'G' and resid 321 through 329 removed outlier: 3.729A pdb=" N ASN G 325 " --> pdb=" O ILE G 322 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ILE G 327 " --> pdb=" O SER G 324 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS G 328 " --> pdb=" O ASN G 325 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN G 329 " --> pdb=" O PHE G 326 " (cutoff:3.500A) Processing helix chain 'G' and resid 337 through 342 removed outlier: 3.828A pdb=" N PHE G 341 " --> pdb=" O ALA G 337 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ASN G 342 " --> pdb=" O LYS G 338 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 337 through 342' Processing helix chain 'G' and resid 541 through 570 removed outlier: 3.568A pdb=" N GLN G 570 " --> pdb=" O LEU G 566 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 57 removed outlier: 3.680A pdb=" N LYS O 56 " --> pdb=" O ARG O 52 " (cutoff:3.500A) Processing helix chain 'O' and resid 63 through 77 removed outlier: 3.538A pdb=" N PHE O 67 " --> pdb=" O ARG O 63 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ASP O 77 " --> pdb=" O GLU O 73 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 114 Processing helix chain 'O' and resid 120 through 131 Processing helix chain 'P' and resid 25 through 29 removed outlier: 3.756A pdb=" N ILE P 29 " --> pdb=" O ILE P 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 30 through 41 Processing helix chain 'P' and resid 49 through 76 removed outlier: 3.929A pdb=" N GLU P 53 " --> pdb=" O LEU P 49 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ARG P 67 " --> pdb=" O GLU P 63 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 92 removed outlier: 3.573A pdb=" N VAL P 86 " --> pdb=" O THR P 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 16 through 21 Processing helix chain 'Q' and resid 26 through 37 Processing helix chain 'Q' and resid 45 through 74 removed outlier: 4.346A pdb=" N VAL Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 90 removed outlier: 3.581A pdb=" N ASP Q 90 " --> pdb=" O ALA Q 86 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 97 Processing helix chain 'R' and resid 34 through 46 Processing helix chain 'R' and resid 52 through 81 Processing helix chain 'R' and resid 87 through 99 removed outlier: 3.521A pdb=" N ILE R 91 " --> pdb=" O THR R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 119 Processing helix chain 'S' and resid 44 through 56 removed outlier: 3.582A pdb=" N LYS S 56 " --> pdb=" O ARG S 52 " (cutoff:3.500A) Processing helix chain 'S' and resid 63 through 79 removed outlier: 3.757A pdb=" N PHE S 67 " --> pdb=" O ARG S 63 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP S 77 " --> pdb=" O GLU S 73 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE S 78 " --> pdb=" O ILE S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 114 Processing helix chain 'S' and resid 120 through 132 Processing helix chain 'T' and resid 24 through 29 removed outlier: 3.794A pdb=" N GLN T 27 " --> pdb=" O ASP T 24 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE T 29 " --> pdb=" O ILE T 26 " (cutoff:3.500A) Processing helix chain 'T' and resid 30 through 41 Processing helix chain 'T' and resid 49 through 76 removed outlier: 3.790A pdb=" N GLU T 53 " --> pdb=" O LEU T 49 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG T 67 " --> pdb=" O GLU T 63 " (cutoff:3.500A) Processing helix chain 'T' and resid 82 through 92 Processing helix chain 'U' and resid 16 through 21 Processing helix chain 'U' and resid 26 through 36 Processing helix chain 'U' and resid 45 through 73 removed outlier: 4.179A pdb=" N VAL U 49 " --> pdb=" O ALA U 45 " (cutoff:3.500A) Processing helix chain 'U' and resid 79 through 90 removed outlier: 3.561A pdb=" N ASP U 90 " --> pdb=" O ALA U 86 " (cutoff:3.500A) Processing helix chain 'U' and resid 90 through 97 Processing helix chain 'V' and resid 34 through 46 Processing helix chain 'V' and resid 52 through 81 removed outlier: 3.782A pdb=" N ASN V 81 " --> pdb=" O LEU V 77 " (cutoff:3.500A) Processing helix chain 'V' and resid 87 through 99 removed outlier: 3.511A pdb=" N ILE V 91 " --> pdb=" O THR V 87 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 119 removed outlier: 4.023A pdb=" N LYS V 105 " --> pdb=" O GLY V 101 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 64 removed outlier: 6.272A pdb=" N ALA A 142 " --> pdb=" O VAL A 307 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N GLY A 309 " --> pdb=" O ALA A 142 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ASN A 144 " --> pdb=" O GLY A 309 " (cutoff:3.500A) removed outlier: 8.890A pdb=" N GLY A 311 " --> pdb=" O ASN A 144 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N VAL A 267 " --> pdb=" O MET A 306 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N VAL A 308 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N LEU A 269 " --> pdb=" O VAL A 308 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N GLY A 310 " --> pdb=" O LEU A 269 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N CYS A 271 " --> pdb=" O GLY A 310 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N VAL A 180 " --> pdb=" O MET A 204 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N CYS A 206 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N TYR A 182 " --> pdb=" O CYS A 206 " (cutoff:3.500A) removed outlier: 7.744A pdb=" N PHE A 208 " --> pdb=" O TYR A 182 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ASP A 184 " --> pdb=" O PHE A 208 " (cutoff:3.500A) removed outlier: 8.920A pdb=" N LYS A 210 " --> pdb=" O ASP A 184 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N VAL A 234 " --> pdb=" O VAL A 203 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N THR A 205 " --> pdb=" O VAL A 234 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N VAL A 236 " --> pdb=" O THR A 205 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N SER A 207 " --> pdb=" O VAL A 236 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N LEU A 238 " --> pdb=" O SER A 207 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N HIS A 209 " --> pdb=" O LEU A 238 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 756 through 757 removed outlier: 4.156A pdb=" N LYS B 756 " --> pdb=" O VAL B 783 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL B 783 " --> pdb=" O LYS B 756 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'B' and resid 974 through 978 removed outlier: 5.070A pdb=" N LEU B 975 " --> pdb=" O ILE B1314 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ILE B1314 " --> pdb=" O LEU B 975 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE B 977 " --> pdb=" O VAL B1312 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL B1312 " --> pdb=" O PHE B 977 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 244 through 246 Processing sheet with id=AA5, first strand: chain 'E' and resid 273 through 274 Processing sheet with id=AA6, first strand: chain 'E' and resid 365 through 366 Processing sheet with id=AA7, first strand: chain 'E' and resid 437 through 439 Processing sheet with id=AA8, first strand: chain 'E' and resid 505 through 506 removed outlier: 6.833A pdb=" N TYR E 505 " --> pdb=" O ILE E 539 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'E' and resid 521 through 522 removed outlier: 5.704A pdb=" N GLN E 521 " --> pdb=" O ILE E 542 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'O' and resid 83 through 84 removed outlier: 6.905A pdb=" N ARG O 83 " --> pdb=" O VAL P 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'O' and resid 118 through 119 Processing sheet with id=AB3, first strand: chain 'P' and resid 96 through 98 removed outlier: 6.212A pdb=" N THR P 96 " --> pdb=" O THR U 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'Q' and resid 42 through 43 removed outlier: 7.399A pdb=" N ARG Q 42 " --> pdb=" O ILE R 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'Q' and resid 77 through 78 Processing sheet with id=AB6, first strand: chain 'Q' and resid 100 through 102 Processing sheet with id=AB7, first strand: chain 'S' and resid 83 through 84 removed outlier: 7.190A pdb=" N ARG S 83 " --> pdb=" O VAL T 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'U' and resid 42 through 43 removed outlier: 7.028A pdb=" N ARG U 42 " --> pdb=" O ILE V 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'U' and resid 77 through 78 983 hydrogen bonds defined for protein. 2901 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 367 hydrogen bonds 734 hydrogen bond angles 0 basepair planarities 139 basepair parallelities 270 stacking parallelities Total time for adding SS restraints: 15.73 Time building geometry restraints manager: 8.31 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7213 1.34 - 1.46: 7823 1.46 - 1.58: 12964 1.58 - 1.70: 656 1.70 - 1.82: 153 Bond restraints: 28809 Sorted by residual: bond pdb=" CB PRO D 319 " pdb=" CG PRO D 319 " ideal model delta sigma weight residual 1.492 1.677 -0.185 5.00e-02 4.00e+02 1.37e+01 bond pdb=" N ASP E 288 " pdb=" CA ASP E 288 " ideal model delta sigma weight residual 1.462 1.489 -0.027 7.70e-03 1.69e+04 1.24e+01 bond pdb=" N ILE E 395 " pdb=" CA ILE E 395 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.25e-02 6.40e+03 9.38e+00 bond pdb=" N ILE E 291 " pdb=" CA ILE E 291 " ideal model delta sigma weight residual 1.458 1.495 -0.037 1.24e-02 6.50e+03 8.93e+00 bond pdb=" N THR E 396 " pdb=" CA THR E 396 " ideal model delta sigma weight residual 1.455 1.489 -0.034 1.21e-02 6.83e+03 7.99e+00 ... (remaining 28804 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.48: 40012 3.48 - 6.96: 222 6.96 - 10.44: 35 10.44 - 13.92: 9 13.92 - 17.40: 7 Bond angle restraints: 40285 Sorted by residual: angle pdb=" CA PRO D 319 " pdb=" N PRO D 319 " pdb=" CD PRO D 319 " ideal model delta sigma weight residual 112.00 97.32 14.68 1.40e+00 5.10e-01 1.10e+02 angle pdb=" CA PRO B 853 " pdb=" N PRO B 853 " pdb=" CD PRO B 853 " ideal model delta sigma weight residual 112.00 102.60 9.40 1.40e+00 5.10e-01 4.51e+01 angle pdb=" CB MET D 107 " pdb=" CG MET D 107 " pdb=" SD MET D 107 " ideal model delta sigma weight residual 112.70 130.10 -17.40 3.00e+00 1.11e-01 3.36e+01 angle pdb=" CA MET D 107 " pdb=" CB MET D 107 " pdb=" CG MET D 107 " ideal model delta sigma weight residual 114.10 125.29 -11.19 2.00e+00 2.50e-01 3.13e+01 angle pdb=" CB MET O 90 " pdb=" CG MET O 90 " pdb=" SD MET O 90 " ideal model delta sigma weight residual 112.70 128.61 -15.91 3.00e+00 1.11e-01 2.81e+01 ... (remaining 40280 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.15: 14402 35.15 - 70.29: 2026 70.29 - 105.44: 60 105.44 - 140.59: 2 140.59 - 175.74: 1 Dihedral angle restraints: 16491 sinusoidal: 8965 harmonic: 7526 Sorted by residual: dihedral pdb=" CB CYS G 263 " pdb=" SG CYS G 263 " pdb=" SG CYS G 266 " pdb=" CB CYS G 266 " ideal model delta sinusoidal sigma weight residual 93.00 46.45 46.55 1 1.00e+01 1.00e-02 3.00e+01 dihedral pdb=" CA GLU B1220 " pdb=" C GLU B1220 " pdb=" N HIS B1221 " pdb=" CA HIS B1221 " ideal model delta harmonic sigma weight residual -180.00 -154.68 -25.32 0 5.00e+00 4.00e-02 2.56e+01 dihedral pdb=" C MET D 107 " pdb=" N MET D 107 " pdb=" CA MET D 107 " pdb=" CB MET D 107 " ideal model delta harmonic sigma weight residual -122.60 -132.87 10.27 0 2.50e+00 1.60e-01 1.69e+01 ... (remaining 16488 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 4154 0.081 - 0.161: 267 0.161 - 0.242: 17 0.242 - 0.323: 3 0.323 - 0.403: 1 Chirality restraints: 4442 Sorted by residual: chirality pdb=" CA ILE E 395 " pdb=" N ILE E 395 " pdb=" C ILE E 395 " pdb=" CB ILE E 395 " both_signs ideal model delta sigma weight residual False 2.43 2.84 -0.40 2.00e-01 2.50e+01 4.07e+00 chirality pdb=" CB ILE F 105 " pdb=" CA ILE F 105 " pdb=" CG1 ILE F 105 " pdb=" CG2 ILE F 105 " both_signs ideal model delta sigma weight residual False 2.64 2.33 0.31 2.00e-01 2.50e+01 2.44e+00 chirality pdb=" CA MET D 107 " pdb=" N MET D 107 " pdb=" C MET D 107 " pdb=" CB MET D 107 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.41e+00 ... (remaining 4439 not shown) Planarity restraints: 3978 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO B 852 " -0.095 5.00e-02 4.00e+02 1.37e-01 3.02e+01 pdb=" N PRO B 853 " 0.237 5.00e-02 4.00e+02 pdb=" CA PRO B 853 " -0.072 5.00e-02 4.00e+02 pdb=" CD PRO B 853 " -0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS D 318 " 0.073 5.00e-02 4.00e+02 1.00e-01 1.61e+01 pdb=" N PRO D 319 " -0.173 5.00e-02 4.00e+02 pdb=" CA PRO D 319 " 0.046 5.00e-02 4.00e+02 pdb=" CD PRO D 319 " 0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR P 88 " -0.023 2.00e-02 2.50e+03 2.70e-02 1.45e+01 pdb=" CG TYR P 88 " 0.066 2.00e-02 2.50e+03 pdb=" CD1 TYR P 88 " -0.016 2.00e-02 2.50e+03 pdb=" CD2 TYR P 88 " -0.024 2.00e-02 2.50e+03 pdb=" CE1 TYR P 88 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR P 88 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR P 88 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR P 88 " 0.000 2.00e-02 2.50e+03 ... (remaining 3975 not shown) Histogram of nonbonded interaction distances: 1.28 - 2.01: 5 2.01 - 2.73: 1570 2.73 - 3.45: 38270 3.45 - 4.18: 72964 4.18 - 4.90: 117351 Nonbonded interactions: 230160 Sorted by model distance: nonbonded pdb=" OE2 GLU B 885 " pdb=" CD2 HIS B 886 " model vdw 1.281 3.260 nonbonded pdb=" NE2 HIS O 113 " pdb=" OD1 ASP S 123 " model vdw 1.391 3.120 nonbonded pdb=" OD1 ASP B 872 " pdb=" O ILE E 54 " model vdw 1.709 3.040 nonbonded pdb=" CB ALA A 36 " pdb=" CD2 LEU E 48 " model vdw 1.813 3.880 nonbonded pdb=" OE2 GLU B 816 " pdb=" OD1 ASP E 47 " model vdw 1.850 3.040 ... (remaining 230155 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 'D' and (resid 11 through 24 or resid 80 through 113 or resid 222 through \ 373)) selection = chain 'F' } ncs_group { reference = (chain 'O' and resid 36 through 133) selection = (chain 'S' and resid 36 through 133) } ncs_group { reference = chain 'P' selection = chain 'T' } ncs_group { reference = chain 'Q' selection = chain 'U' } ncs_group { reference = (chain 'R' and resid 29 through 119) selection = chain 'V' } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 8.190 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: 0.020 Extract box with map and model: 1.300 Check model and map are aligned: 0.200 Set scattering table: 0.240 Process input model: 80.100 Find NCS groups from input model: 0.500 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 103.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6235 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 : 0.004 0.185 28814 Z= 0.204 Angle : 0.772 17.397 40291 Z= 0.425 Chirality : 0.043 0.403 4442 Planarity : 0.006 0.137 3978 Dihedral : 24.414 175.735 11616 Min Nonbonded Distance : 1.281 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 0.13 % Allowed : 30.60 % Favored : 69.27 % Cbeta Deviations : 0.04 % 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: -1.28 (0.16), residues: 2507 helix: -0.20 (0.13), residues: 1350 sheet: 0.83 (0.61), residues: 93 loop : -1.83 (0.17), residues: 1064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.001 TRP F 365 HIS 0.005 0.001 HIS R 46 PHE 0.023 0.001 PHE B 985 TYR 0.066 0.001 TYR P 88 ARG 0.024 0.001 ARG U 71 Details of bonding type rmsd hydrogen bonds : bond 0.10934 ( 1350) hydrogen bonds : angle 4.89267 ( 3635) metal coordination : bond 0.00030 ( 1) SS BOND : bond 0.00522 ( 3) SS BOND : angle 0.90434 ( 6) covalent geometry : bond 0.00389 (28809) covalent geometry : angle 0.77209 (40285) Misc. bond : bond 0.06595 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 327 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 324 time to evaluate : 2.511 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 314 THR cc_start: 0.8387 (t) cc_final: 0.8034 (m) REVERT: D 107 MET cc_start: 0.7324 (ttt) cc_final: 0.7025 (mmp) REVERT: D 223 GLN cc_start: 0.6619 (pp30) cc_final: 0.6350 (pp30) REVERT: F 307 ASP cc_start: 0.4858 (t70) cc_final: 0.4589 (t70) REVERT: F 340 GLU cc_start: 0.4745 (pm20) cc_final: 0.4526 (tm-30) outliers start: 3 outliers final: 0 residues processed: 326 average time/residue: 1.1783 time to fit residues: 459.5221 Evaluate side-chains 280 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 280 time to evaluate : 2.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 237 optimal weight: 0.6980 chunk 212 optimal weight: 0.7980 chunk 118 optimal weight: 10.0000 chunk 72 optimal weight: 10.0000 chunk 143 optimal weight: 5.9990 chunk 113 optimal weight: 0.9980 chunk 220 optimal weight: 0.9990 chunk 85 optimal weight: 4.9990 chunk 133 optimal weight: 2.9990 chunk 163 optimal weight: 2.9990 chunk 255 optimal weight: 2.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 76 GLN ** A 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 690 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1254 HIS E 402 ASN E 517 ASN ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 302 HIS G 347 ASN O 39 HIS P 25 ASN ** P 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 55 GLN ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 93 GLN U 38 ASN V 60 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4156 r_free = 0.4156 target = 0.137065 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.103868 restraints weight = 56436.402| |-----------------------------------------------------------------------------| r_work (start): 0.3590 rms_B_bonded: 2.11 r_work: 0.3364 rms_B_bonded: 3.38 restraints_weight: 0.5000 r_work (final): 0.3364 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.3335 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.133 28814 Z= 0.255 Angle : 0.685 11.361 40291 Z= 0.370 Chirality : 0.042 0.223 4442 Planarity : 0.005 0.066 3978 Dihedral : 26.562 175.650 6379 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 5.84 % Allowed : 23.92 % Favored : 70.24 % 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: -0.77 (0.16), residues: 2507 helix: 0.21 (0.13), residues: 1386 sheet: 0.40 (0.57), residues: 99 loop : -1.57 (0.18), residues: 1022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP F 365 HIS 0.010 0.002 HIS O 113 PHE 0.020 0.002 PHE B 720 TYR 0.026 0.002 TYR A 347 ARG 0.009 0.001 ARG D 324 Details of bonding type rmsd hydrogen bonds : bond 0.04510 ( 1350) hydrogen bonds : angle 3.84540 ( 3635) metal coordination : bond 0.00490 ( 1) SS BOND : bond 0.00641 ( 3) SS BOND : angle 2.12390 ( 6) covalent geometry : bond 0.00577 (28809) covalent geometry : angle 0.68490 (40285) Misc. bond : bond 0.00006 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 484 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 351 time to evaluate : 2.527 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 189 HIS cc_start: 0.7234 (OUTLIER) cc_final: 0.6480 (p90) REVERT: A 248 ARG cc_start: 0.8200 (OUTLIER) cc_final: 0.7896 (mmm-85) REVERT: A 298 VAL cc_start: 0.8338 (OUTLIER) cc_final: 0.8097 (t) REVERT: A 373 MET cc_start: 0.8166 (OUTLIER) cc_final: 0.7112 (mpp) REVERT: B 881 ASP cc_start: 0.7549 (t0) cc_final: 0.7258 (t0) REVERT: B 885 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.7220 (pp20) REVERT: B 978 ASP cc_start: 0.7545 (m-30) cc_final: 0.7016 (p0) REVERT: B 985 PHE cc_start: 0.8477 (m-10) cc_final: 0.8238 (m-80) REVERT: B 986 TYR cc_start: 0.8020 (m-10) cc_final: 0.7776 (m-10) REVERT: D 311 LYS cc_start: 0.7569 (mtpm) cc_final: 0.7353 (mtpp) REVERT: D 357 LYS cc_start: 0.8293 (tptt) cc_final: 0.8011 (ttmt) REVERT: D 368 MET cc_start: 0.7128 (mmm) cc_final: 0.6828 (mmp) REVERT: E 387 PHE cc_start: 0.6816 (OUTLIER) cc_final: 0.6077 (t80) REVERT: F 237 GLU cc_start: 0.4614 (tp30) cc_final: 0.3162 (mm-30) REVERT: P 40 ARG cc_start: 0.9170 (OUTLIER) cc_final: 0.8955 (ttm170) REVERT: P 44 LYS cc_start: 0.9177 (OUTLIER) cc_final: 0.8868 (tttt) REVERT: Q 73 ASN cc_start: 0.8732 (t0) cc_final: 0.8520 (t0) REVERT: Q 90 ASP cc_start: 0.8391 (t0) cc_final: 0.8116 (t70) REVERT: R 45 VAL cc_start: 0.8904 (p) cc_final: 0.8621 (m) REVERT: T 27 GLN cc_start: 0.8784 (mm110) cc_final: 0.8561 (tp40) outliers start: 133 outliers final: 32 residues processed: 436 average time/residue: 1.3735 time to fit residues: 697.6394 Evaluate side-chains 331 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 291 time to evaluate : 2.502 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 248 ARG Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 298 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 689 LEU Chi-restraints excluded: chain B residue 717 PHE Chi-restraints excluded: chain B residue 883 LEU Chi-restraints excluded: chain B residue 885 GLU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 976 ASP Chi-restraints excluded: chain B residue 1214 LEU Chi-restraints excluded: chain B residue 1308 ARG Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 320 LEU Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain D residue 354 LEU Chi-restraints excluded: chain D residue 370 VAL Chi-restraints excluded: chain E residue 387 PHE Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 474 VAL Chi-restraints excluded: chain E residue 540 THR Chi-restraints excluded: chain F residue 13 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain P residue 40 ARG Chi-restraints excluded: chain P residue 44 LYS Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 192 optimal weight: 0.5980 chunk 82 optimal weight: 2.9990 chunk 122 optimal weight: 4.9990 chunk 4 optimal weight: 0.7980 chunk 206 optimal weight: 0.9990 chunk 271 optimal weight: 1.9990 chunk 173 optimal weight: 3.9990 chunk 165 optimal weight: 0.8980 chunk 158 optimal weight: 4.9990 chunk 77 optimal weight: 7.9990 chunk 235 optimal weight: 1.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 76 GLN A 330 ASN B 886 HIS D 393 GLN ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 82 GLN F 317 GLN ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 GLN V 60 ASN V 81 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4107 r_free = 0.4107 target = 0.133842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.100772 restraints weight = 56214.220| |-----------------------------------------------------------------------------| r_work (start): 0.3543 rms_B_bonded: 1.93 r_work: 0.3301 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3301 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.3909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 28814 Z= 0.193 Angle : 0.591 12.089 40291 Z= 0.320 Chirality : 0.038 0.201 4442 Planarity : 0.004 0.091 3978 Dihedral : 26.621 174.726 6379 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 4.87 % Allowed : 24.63 % Favored : 70.50 % 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: -0.37 (0.16), residues: 2507 helix: 0.66 (0.14), residues: 1388 sheet: -0.25 (0.57), residues: 93 loop : -1.49 (0.18), residues: 1026 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 775 HIS 0.007 0.001 HIS B 815 PHE 0.014 0.001 PHE A 160 TYR 0.021 0.002 TYR A 347 ARG 0.009 0.001 ARG D 110 Details of bonding type rmsd hydrogen bonds : bond 0.03713 ( 1350) hydrogen bonds : angle 3.71491 ( 3635) metal coordination : bond 0.00196 ( 1) SS BOND : bond 0.00644 ( 3) SS BOND : angle 2.12281 ( 6) covalent geometry : bond 0.00432 (28809) covalent geometry : angle 0.59015 (40285) Misc. bond : bond 0.00035 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 445 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 334 time to evaluate : 2.772 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 189 HIS cc_start: 0.7357 (OUTLIER) cc_final: 0.6722 (p90) REVERT: A 211 TYR cc_start: 0.8000 (t80) cc_final: 0.7700 (t80) REVERT: A 248 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.7991 (mmm-85) REVERT: A 313 TYR cc_start: 0.7049 (m-80) cc_final: 0.6767 (m-80) REVERT: D 82 GLN cc_start: 0.7287 (pm20) cc_final: 0.6993 (mm110) REVERT: D 109 LYS cc_start: 0.3835 (OUTLIER) cc_final: 0.3201 (ptmt) REVERT: D 357 LYS cc_start: 0.8316 (tptt) cc_final: 0.8114 (ttmt) REVERT: D 368 MET cc_start: 0.7323 (mmm) cc_final: 0.7087 (mmp) REVERT: E 350 GLN cc_start: 0.9165 (OUTLIER) cc_final: 0.8915 (tt0) REVERT: E 371 GLN cc_start: 0.8627 (pm20) cc_final: 0.8196 (pm20) REVERT: E 522 ILE cc_start: 0.7781 (mm) cc_final: 0.7520 (mp) REVERT: F 107 MET cc_start: 0.0150 (OUTLIER) cc_final: -0.0372 (ptt) REVERT: F 237 GLU cc_start: 0.4582 (tp30) cc_final: 0.3071 (mt-10) REVERT: P 44 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8387 (tmtt) REVERT: Q 73 ASN cc_start: 0.8814 (t0) cc_final: 0.8540 (t0) REVERT: Q 90 ASP cc_start: 0.8334 (t0) cc_final: 0.8030 (t70) REVERT: R 53 SER cc_start: 0.9214 (p) cc_final: 0.8867 (m) outliers start: 111 outliers final: 36 residues processed: 407 average time/residue: 1.4923 time to fit residues: 701.1083 Evaluate side-chains 355 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 313 time to evaluate : 2.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 218 THR Chi-restraints excluded: chain A residue 248 ARG Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain B residue 689 LEU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 282 CYS Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 359 THR Chi-restraints excluded: chain E residue 350 GLN Chi-restraints excluded: chain E residue 360 THR Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 365 LYS Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 474 VAL Chi-restraints excluded: chain E residue 540 THR Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 293 LEU Chi-restraints excluded: chain F residue 371 ASP Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain O residue 73 GLU Chi-restraints excluded: chain P residue 44 LYS Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 59 optimal weight: 1.9990 chunk 247 optimal weight: 2.9990 chunk 29 optimal weight: 0.8980 chunk 192 optimal weight: 0.7980 chunk 218 optimal weight: 0.7980 chunk 0 optimal weight: 2.9990 chunk 112 optimal weight: 0.5980 chunk 126 optimal weight: 3.9990 chunk 258 optimal weight: 1.9990 chunk 223 optimal weight: 0.7980 chunk 60 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 76 GLN ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN B1230 GLN D 393 GLN ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 GLN ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 25 ASN V 60 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4091 r_free = 0.4091 target = 0.132801 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.099999 restraints weight = 56335.815| |-----------------------------------------------------------------------------| r_work (start): 0.3529 rms_B_bonded: 1.90 r_work: 0.3288 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.3144 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3144 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8326 moved from start: 0.4235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 28814 Z= 0.166 Angle : 0.567 12.041 40291 Z= 0.308 Chirality : 0.037 0.183 4442 Planarity : 0.004 0.061 3978 Dihedral : 26.530 174.893 6379 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 4.78 % Allowed : 24.80 % Favored : 70.41 % 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: -0.13 (0.16), residues: 2507 helix: 0.87 (0.14), residues: 1387 sheet: -0.59 (0.55), residues: 93 loop : -1.35 (0.18), residues: 1027 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 775 HIS 0.005 0.001 HIS B 785 PHE 0.017 0.001 PHE B 708 TYR 0.019 0.001 TYR A 347 ARG 0.009 0.000 ARG D 324 Details of bonding type rmsd hydrogen bonds : bond 0.03434 ( 1350) hydrogen bonds : angle 3.59287 ( 3635) metal coordination : bond 0.00191 ( 1) SS BOND : bond 0.00639 ( 3) SS BOND : angle 2.12998 ( 6) covalent geometry : bond 0.00368 (28809) covalent geometry : angle 0.56692 (40285) Misc. bond : bond 0.00052 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 421 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 312 time to evaluate : 2.509 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 189 HIS cc_start: 0.7457 (OUTLIER) cc_final: 0.6802 (p90) REVERT: A 248 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8211 (mmm-85) REVERT: A 313 TYR cc_start: 0.7194 (m-80) cc_final: 0.6800 (m-80) REVERT: A 380 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8965 (mp) REVERT: A 422 ARG cc_start: 0.5371 (OUTLIER) cc_final: 0.4173 (ttt-90) REVERT: B 878 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7545 (pt0) REVERT: B 986 TYR cc_start: 0.8086 (m-10) cc_final: 0.7863 (m-10) REVERT: B 1182 LYS cc_start: 0.7518 (OUTLIER) cc_final: 0.7058 (mmtm) REVERT: D 82 GLN cc_start: 0.7281 (pm20) cc_final: 0.7006 (mm110) REVERT: D 357 LYS cc_start: 0.8446 (tptt) cc_final: 0.8173 (ttmt) REVERT: D 368 MET cc_start: 0.7733 (mmm) cc_final: 0.7390 (mmp) REVERT: E 333 VAL cc_start: 0.5905 (m) cc_final: 0.5583 (p) REVERT: E 350 GLN cc_start: 0.9199 (OUTLIER) cc_final: 0.8947 (tt0) REVERT: E 359 GLU cc_start: 0.7697 (pt0) cc_final: 0.7327 (tm-30) REVERT: E 371 GLN cc_start: 0.8770 (pm20) cc_final: 0.8260 (pm20) REVERT: E 387 PHE cc_start: 0.6949 (OUTLIER) cc_final: 0.6519 (m-80) REVERT: E 424 ARG cc_start: 0.8655 (mtp180) cc_final: 0.8372 (mtp180) REVERT: F 96 ARG cc_start: 0.1135 (OUTLIER) cc_final: -0.0757 (mmt-90) REVERT: F 107 MET cc_start: 0.0099 (OUTLIER) cc_final: -0.0437 (ptt) REVERT: F 237 GLU cc_start: 0.4518 (tp30) cc_final: 0.3039 (mt-10) REVERT: F 373 TYR cc_start: 0.3003 (p90) cc_final: 0.2713 (p90) REVERT: G 556 TYR cc_start: 0.5719 (OUTLIER) cc_final: 0.5038 (m-80) REVERT: P 44 LYS cc_start: 0.9061 (OUTLIER) cc_final: 0.8407 (tmtt) REVERT: P 50 ILE cc_start: 0.8939 (tt) cc_final: 0.8538 (tt) REVERT: Q 51 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8942 (tp) REVERT: Q 73 ASN cc_start: 0.8979 (t0) cc_final: 0.8649 (t0) REVERT: Q 90 ASP cc_start: 0.8587 (t0) cc_final: 0.8291 (t70) REVERT: R 53 SER cc_start: 0.9279 (p) cc_final: 0.8987 (m) REVERT: V 81 ASN cc_start: 0.8074 (OUTLIER) cc_final: 0.7808 (p0) outliers start: 109 outliers final: 37 residues processed: 392 average time/residue: 1.3397 time to fit residues: 613.0949 Evaluate side-chains 341 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 290 time to evaluate : 2.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 248 ARG Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 878 GLU Chi-restraints excluded: chain B residue 883 LEU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain B residue 1230 GLN Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 350 GLN Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 387 PHE Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 474 VAL Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain E residue 523 ILE Chi-restraints excluded: chain E residue 540 THR Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 556 TYR Chi-restraints excluded: chain O residue 73 GLU Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 44 LYS Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 51 LEU Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain U residue 75 LYS Chi-restraints excluded: chain V residue 73 GLU Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 53 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 185 optimal weight: 0.9980 chunk 231 optimal weight: 0.8980 chunk 106 optimal weight: 2.9990 chunk 145 optimal weight: 4.9990 chunk 162 optimal weight: 8.9990 chunk 38 optimal weight: 4.9990 chunk 192 optimal weight: 0.7980 chunk 73 optimal weight: 5.9990 chunk 37 optimal weight: 5.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 900 GLN D 393 GLN ** E 469 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 60 ASN V 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4022 r_free = 0.4022 target = 0.128191 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.095661 restraints weight = 55434.494| |-----------------------------------------------------------------------------| r_work (start): 0.3456 rms_B_bonded: 1.80 r_work: 0.3188 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3188 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.5020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 28814 Z= 0.238 Angle : 0.615 12.134 40291 Z= 0.334 Chirality : 0.040 0.243 4442 Planarity : 0.004 0.064 3978 Dihedral : 26.632 175.100 6379 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 10.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 4.87 % Allowed : 25.15 % Favored : 69.97 % 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: -0.31 (0.16), residues: 2507 helix: 0.72 (0.14), residues: 1403 sheet: -1.18 (0.50), residues: 101 loop : -1.40 (0.18), residues: 1003 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 775 HIS 0.023 0.001 HIS F 369 PHE 0.017 0.002 PHE A 160 TYR 0.020 0.002 TYR A 347 ARG 0.009 0.001 ARG B1229 Details of bonding type rmsd hydrogen bonds : bond 0.04023 ( 1350) hydrogen bonds : angle 3.71172 ( 3635) metal coordination : bond 0.00300 ( 1) SS BOND : bond 0.00601 ( 3) SS BOND : angle 2.10096 ( 6) covalent geometry : bond 0.00538 (28809) covalent geometry : angle 0.61429 (40285) Misc. bond : bond 0.00044 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 432 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 321 time to evaluate : 2.757 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 165 ASP cc_start: 0.7951 (p0) cc_final: 0.7506 (p0) REVERT: A 189 HIS cc_start: 0.7834 (OUTLIER) cc_final: 0.7213 (p90) REVERT: A 248 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8228 (mtp-110) REVERT: A 288 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8684 (ttp) REVERT: A 298 VAL cc_start: 0.9054 (p) cc_final: 0.8791 (t) REVERT: A 380 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8979 (mp) REVERT: A 422 ARG cc_start: 0.5763 (OUTLIER) cc_final: 0.4578 (ttt-90) REVERT: B 1182 LYS cc_start: 0.7615 (OUTLIER) cc_final: 0.7064 (mppt) REVERT: B 1288 LEU cc_start: 0.8012 (mp) cc_final: 0.7745 (mm) REVERT: D 107 MET cc_start: 0.7531 (OUTLIER) cc_final: 0.6885 (pp-130) REVERT: E 350 GLN cc_start: 0.9314 (OUTLIER) cc_final: 0.9106 (tt0) REVERT: E 359 GLU cc_start: 0.7638 (pt0) cc_final: 0.7381 (pp20) REVERT: E 371 GLN cc_start: 0.8734 (pm20) cc_final: 0.8211 (pm20) REVERT: F 96 ARG cc_start: 0.0838 (OUTLIER) cc_final: -0.0771 (mmt180) REVERT: F 107 MET cc_start: 0.0144 (OUTLIER) cc_final: -0.0390 (ptt) REVERT: F 235 ASP cc_start: 0.5973 (OUTLIER) cc_final: 0.5750 (t0) REVERT: F 237 GLU cc_start: 0.4386 (tp30) cc_final: 0.2842 (mt-10) REVERT: F 368 MET cc_start: 0.3519 (pp-130) cc_final: 0.1729 (tpt) REVERT: P 50 ILE cc_start: 0.8948 (OUTLIER) cc_final: 0.8549 (tt) REVERT: Q 73 ASN cc_start: 0.8847 (t0) cc_final: 0.8523 (t0) REVERT: Q 90 ASP cc_start: 0.8311 (t0) cc_final: 0.8002 (t70) REVERT: R 53 SER cc_start: 0.9195 (p) cc_final: 0.8881 (m) REVERT: S 94 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8157 (mm-30) REVERT: V 58 ILE cc_start: 0.9326 (OUTLIER) cc_final: 0.9069 (mp) outliers start: 111 outliers final: 46 residues processed: 398 average time/residue: 1.4148 time to fit residues: 653.6360 Evaluate side-chains 350 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 291 time to evaluate : 2.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 160 PHE Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 248 ARG Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 288 MET Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 350 GLN Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 474 VAL Chi-restraints excluded: chain E residue 498 ILE Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain E residue 523 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 235 ASP Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 293 LEU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 74 LYS Chi-restraints excluded: chain Q residue 76 THR Chi-restraints excluded: chain R residue 33 SER Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 58 THR Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain U residue 75 LYS Chi-restraints excluded: chain V residue 58 ILE Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 108 optimal weight: 0.8980 chunk 195 optimal weight: 0.9990 chunk 182 optimal weight: 0.9990 chunk 220 optimal weight: 0.5980 chunk 162 optimal weight: 4.9990 chunk 207 optimal weight: 0.6980 chunk 239 optimal weight: 0.6980 chunk 65 optimal weight: 3.9990 chunk 252 optimal weight: 3.9990 chunk 64 optimal weight: 0.8980 chunk 176 optimal weight: 6.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 469 HIS ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 108 ASN Q 104 GLN ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 25 ASN V 60 ASN V 81 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4037 r_free = 0.4037 target = 0.129107 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.095828 restraints weight = 55629.142| |-----------------------------------------------------------------------------| r_work (start): 0.3448 rms_B_bonded: 2.06 r_work: 0.3204 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 moved from start: 0.5096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 28814 Z= 0.170 Angle : 0.580 13.453 40291 Z= 0.316 Chirality : 0.037 0.187 4442 Planarity : 0.004 0.052 3978 Dihedral : 26.578 174.246 6379 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 3.73 % Allowed : 26.51 % Favored : 69.75 % 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: -0.16 (0.17), residues: 2507 helix: 0.89 (0.14), residues: 1402 sheet: -0.95 (0.54), residues: 93 loop : -1.43 (0.18), residues: 1012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 719 HIS 0.005 0.001 HIS F 369 PHE 0.017 0.001 PHE A 160 TYR 0.027 0.001 TYR A 347 ARG 0.011 0.001 ARG V 83 Details of bonding type rmsd hydrogen bonds : bond 0.03429 ( 1350) hydrogen bonds : angle 3.60963 ( 3635) metal coordination : bond 0.00191 ( 1) SS BOND : bond 0.00613 ( 3) SS BOND : angle 2.07095 ( 6) covalent geometry : bond 0.00378 (28809) covalent geometry : angle 0.57998 (40285) Misc. bond : bond 0.00056 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 387 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 302 time to evaluate : 2.639 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 PHE cc_start: 0.6933 (OUTLIER) cc_final: 0.6199 (t80) REVERT: A 189 HIS cc_start: 0.7660 (OUTLIER) cc_final: 0.6943 (p90) REVERT: A 380 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8950 (mp) REVERT: B 878 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7374 (pt0) REVERT: B 986 TYR cc_start: 0.7927 (m-10) cc_final: 0.7721 (m-10) REVERT: B 1182 LYS cc_start: 0.7703 (OUTLIER) cc_final: 0.7122 (mppt) REVERT: B 1288 LEU cc_start: 0.8023 (mp) cc_final: 0.7795 (mp) REVERT: D 107 MET cc_start: 0.7462 (OUTLIER) cc_final: 0.6849 (pp-130) REVERT: E 350 GLN cc_start: 0.9298 (OUTLIER) cc_final: 0.9088 (tt0) REVERT: E 359 GLU cc_start: 0.7678 (pt0) cc_final: 0.7400 (pp20) REVERT: E 371 GLN cc_start: 0.8737 (pm20) cc_final: 0.8154 (pm20) REVERT: F 96 ARG cc_start: 0.0696 (OUTLIER) cc_final: -0.0785 (mmt180) REVERT: F 107 MET cc_start: 0.0088 (OUTLIER) cc_final: -0.0387 (ptt) REVERT: F 237 GLU cc_start: 0.4382 (tp30) cc_final: 0.2866 (mt-10) REVERT: F 308 GLU cc_start: 0.6666 (OUTLIER) cc_final: 0.6421 (pp20) REVERT: F 368 MET cc_start: 0.3642 (pp-130) cc_final: 0.1916 (tpt) REVERT: G 556 TYR cc_start: 0.5728 (OUTLIER) cc_final: 0.4982 (m-80) REVERT: P 50 ILE cc_start: 0.8828 (OUTLIER) cc_final: 0.8467 (tt) REVERT: Q 51 LEU cc_start: 0.9274 (OUTLIER) cc_final: 0.8908 (tp) REVERT: Q 73 ASN cc_start: 0.8833 (t0) cc_final: 0.8487 (t0) REVERT: Q 90 ASP cc_start: 0.8310 (t0) cc_final: 0.8003 (t70) REVERT: R 53 SER cc_start: 0.9150 (p) cc_final: 0.8881 (m) REVERT: U 75 LYS cc_start: 0.9205 (OUTLIER) cc_final: 0.9001 (mmtm) outliers start: 85 outliers final: 41 residues processed: 362 average time/residue: 1.3741 time to fit residues: 583.3598 Evaluate side-chains 338 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 283 time to evaluate : 2.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 PHE Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain B residue 878 GLU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1006 ASP Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain B residue 1308 ARG Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 282 CYS Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 343 ILE Chi-restraints excluded: chain E residue 350 GLN Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain E residue 519 ASN Chi-restraints excluded: chain E residue 523 ILE Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 308 GLU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain G residue 556 TYR Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 51 LEU Chi-restraints excluded: chain R residue 33 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain U residue 75 LYS Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 210 optimal weight: 0.5980 chunk 250 optimal weight: 10.0000 chunk 265 optimal weight: 10.0000 chunk 176 optimal weight: 4.9990 chunk 271 optimal weight: 1.9990 chunk 244 optimal weight: 1.9990 chunk 149 optimal weight: 6.9990 chunk 32 optimal weight: 2.9990 chunk 1 optimal weight: 2.9990 chunk 189 optimal weight: 0.7980 chunk 74 optimal weight: 1.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN V 46 HIS V 60 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3993 r_free = 0.3993 target = 0.126237 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.092995 restraints weight = 54986.134| |-----------------------------------------------------------------------------| r_work (start): 0.3402 rms_B_bonded: 1.89 r_work: 0.3136 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.3136 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.5551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.053 28814 Z= 0.253 Angle : 0.634 13.462 40291 Z= 0.342 Chirality : 0.040 0.237 4442 Planarity : 0.005 0.104 3978 Dihedral : 26.697 175.245 6379 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer: Outliers : 3.91 % Allowed : 26.29 % Favored : 69.80 % 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: -0.28 (0.16), residues: 2507 helix: 0.75 (0.14), residues: 1411 sheet: -1.31 (0.53), residues: 91 loop : -1.40 (0.18), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 719 HIS 0.007 0.001 HIS V 46 PHE 0.024 0.002 PHE A 160 TYR 0.036 0.002 TYR P 88 ARG 0.010 0.001 ARG R 83 Details of bonding type rmsd hydrogen bonds : bond 0.04045 ( 1350) hydrogen bonds : angle 3.69450 ( 3635) metal coordination : bond 0.00171 ( 1) SS BOND : bond 0.00604 ( 3) SS BOND : angle 2.09246 ( 6) covalent geometry : bond 0.00576 (28809) covalent geometry : angle 0.63351 (40285) Misc. bond : bond 0.00042 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 387 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 298 time to evaluate : 2.860 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 60 LYS cc_start: 0.7151 (mttm) cc_final: 0.6836 (mtpp) REVERT: A 97 PHE cc_start: 0.7118 (OUTLIER) cc_final: 0.6369 (t80) REVERT: A 189 HIS cc_start: 0.7937 (OUTLIER) cc_final: 0.7350 (p90) REVERT: A 261 TRP cc_start: 0.7796 (m-10) cc_final: 0.7460 (m-90) REVERT: A 380 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8982 (mp) REVERT: B 765 MET cc_start: 0.3965 (tmm) cc_final: 0.3090 (ttp) REVERT: B 986 TYR cc_start: 0.7966 (m-10) cc_final: 0.7759 (m-10) REVERT: B 1182 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7251 (mppt) REVERT: B 1288 LEU cc_start: 0.8143 (mp) cc_final: 0.7911 (mp) REVERT: D 22 MET cc_start: 0.6885 (mtt) cc_final: 0.6328 (mpt) REVERT: D 107 MET cc_start: 0.7404 (OUTLIER) cc_final: 0.6757 (pp-130) REVERT: D 371 ASP cc_start: 0.7049 (t0) cc_final: 0.6823 (t0) REVERT: E 359 GLU cc_start: 0.7810 (pt0) cc_final: 0.7545 (pp20) REVERT: E 371 GLN cc_start: 0.8810 (pm20) cc_final: 0.8166 (pm20) REVERT: F 96 ARG cc_start: 0.0722 (OUTLIER) cc_final: -0.0705 (mmt180) REVERT: F 107 MET cc_start: 0.0028 (OUTLIER) cc_final: -0.0476 (ptt) REVERT: F 280 GLU cc_start: 0.7334 (tm-30) cc_final: 0.6994 (tp30) REVERT: F 308 GLU cc_start: 0.6617 (OUTLIER) cc_final: 0.6403 (pp20) REVERT: F 368 MET cc_start: 0.3518 (pp-130) cc_final: 0.1947 (tpt) REVERT: P 50 ILE cc_start: 0.8947 (OUTLIER) cc_final: 0.8561 (tt) REVERT: Q 73 ASN cc_start: 0.8848 (t0) cc_final: 0.8500 (t0) REVERT: Q 90 ASP cc_start: 0.8341 (t0) cc_final: 0.8038 (t70) REVERT: R 53 SER cc_start: 0.9186 (p) cc_final: 0.8882 (m) outliers start: 89 outliers final: 40 residues processed: 360 average time/residue: 1.3633 time to fit residues: 571.5538 Evaluate side-chains 334 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 285 time to evaluate : 2.758 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 PHE Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain B residue 816 GLU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 282 CYS Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 296 MET Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 293 LEU Chi-restraints excluded: chain F residue 308 GLU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 33 SER Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain S residue 58 THR Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 165 optimal weight: 8.9990 chunk 50 optimal weight: 1.9990 chunk 159 optimal weight: 6.9990 chunk 193 optimal weight: 0.5980 chunk 116 optimal weight: 3.9990 chunk 249 optimal weight: 20.0000 chunk 126 optimal weight: 0.8980 chunk 229 optimal weight: 0.5980 chunk 31 optimal weight: 0.9980 chunk 268 optimal weight: 3.9990 chunk 47 optimal weight: 0.6980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 350 GLN ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 46 HIS V 60 ASN V 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.127787 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.094930 restraints weight = 55541.377| |-----------------------------------------------------------------------------| r_work (start): 0.3437 rms_B_bonded: 1.93 r_work: 0.3193 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work: 0.3047 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3047 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8432 moved from start: 0.5543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 28814 Z= 0.169 Angle : 0.589 15.114 40291 Z= 0.320 Chirality : 0.038 0.186 4442 Planarity : 0.004 0.070 3978 Dihedral : 26.634 174.233 6379 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 3.42 % Allowed : 26.51 % Favored : 70.06 % 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: -0.14 (0.17), residues: 2507 helix: 0.87 (0.14), residues: 1402 sheet: -0.96 (0.56), residues: 83 loop : -1.38 (0.19), residues: 1022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP B 719 HIS 0.008 0.001 HIS B 785 PHE 0.020 0.001 PHE A 160 TYR 0.033 0.001 TYR P 88 ARG 0.010 0.000 ARG R 83 Details of bonding type rmsd hydrogen bonds : bond 0.03391 ( 1350) hydrogen bonds : angle 3.59470 ( 3635) metal coordination : bond 0.00153 ( 1) SS BOND : bond 0.00617 ( 3) SS BOND : angle 2.10221 ( 6) covalent geometry : bond 0.00377 (28809) covalent geometry : angle 0.58851 (40285) Misc. bond : bond 0.00059 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 390 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 312 time to evaluate : 2.736 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 60 LYS cc_start: 0.7139 (mttm) cc_final: 0.6754 (mtpp) REVERT: A 97 PHE cc_start: 0.7234 (OUTLIER) cc_final: 0.6419 (t80) REVERT: A 165 ASP cc_start: 0.8282 (p0) cc_final: 0.7828 (p0) REVERT: A 189 HIS cc_start: 0.7762 (OUTLIER) cc_final: 0.7162 (p90) REVERT: A 422 ARG cc_start: 0.5811 (OUTLIER) cc_final: 0.4598 (ttt-90) REVERT: B 986 TYR cc_start: 0.8064 (m-10) cc_final: 0.7829 (m-10) REVERT: B 1182 LYS cc_start: 0.7817 (OUTLIER) cc_final: 0.7176 (mppt) REVERT: B 1288 LEU cc_start: 0.8091 (mp) cc_final: 0.7873 (mp) REVERT: D 22 MET cc_start: 0.6888 (mtt) cc_final: 0.6290 (mpt) REVERT: D 107 MET cc_start: 0.7466 (OUTLIER) cc_final: 0.6773 (pp-130) REVERT: D 371 ASP cc_start: 0.7286 (t0) cc_final: 0.7050 (t0) REVERT: D 395 GLU cc_start: 0.8482 (tm-30) cc_final: 0.8256 (tt0) REVERT: E 359 GLU cc_start: 0.7991 (pt0) cc_final: 0.7686 (pp20) REVERT: E 371 GLN cc_start: 0.8915 (pm20) cc_final: 0.8263 (pm20) REVERT: E 538 LYS cc_start: 0.6170 (OUTLIER) cc_final: 0.5816 (tttt) REVERT: F 96 ARG cc_start: 0.1199 (OUTLIER) cc_final: -0.0792 (mmt180) REVERT: F 107 MET cc_start: 0.0129 (OUTLIER) cc_final: -0.0368 (ptt) REVERT: F 235 ASP cc_start: 0.6114 (OUTLIER) cc_final: 0.5892 (t0) REVERT: F 280 GLU cc_start: 0.7321 (tm-30) cc_final: 0.6902 (tp30) REVERT: F 308 GLU cc_start: 0.6643 (OUTLIER) cc_final: 0.6428 (pp20) REVERT: F 368 MET cc_start: 0.3505 (pp-130) cc_final: 0.2007 (tpt) REVERT: P 50 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8505 (tt) REVERT: Q 73 ASN cc_start: 0.8939 (t0) cc_final: 0.8551 (t0) REVERT: Q 90 ASP cc_start: 0.8581 (t0) cc_final: 0.8293 (t70) REVERT: R 53 SER cc_start: 0.9243 (p) cc_final: 0.8989 (m) REVERT: T 25 ASN cc_start: 0.8745 (m110) cc_final: 0.8520 (m-40) REVERT: V 76 ARG cc_start: 0.8881 (mtp85) cc_final: 0.8624 (mtt-85) outliers start: 78 outliers final: 42 residues processed: 364 average time/residue: 1.4135 time to fit residues: 597.0266 Evaluate side-chains 343 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 290 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 PHE Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 816 GLU Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 282 CYS Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 344 SER Chi-restraints excluded: chain D residue 368 MET Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 343 ILE Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain E residue 538 LYS Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 235 ASP Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 293 LEU Chi-restraints excluded: chain F residue 308 GLU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 316 MET Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain S residue 58 THR Chi-restraints excluded: chain T residue 50 ILE Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 34 optimal weight: 3.9990 chunk 226 optimal weight: 0.0970 chunk 273 optimal weight: 1.9990 chunk 84 optimal weight: 0.5980 chunk 227 optimal weight: 0.5980 chunk 89 optimal weight: 4.9990 chunk 160 optimal weight: 0.7980 chunk 271 optimal weight: 1.9990 chunk 243 optimal weight: 0.6980 chunk 53 optimal weight: 4.9990 chunk 68 optimal weight: 1.9990 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 72 GLN ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 60 ASN V 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.128460 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.095477 restraints weight = 55698.866| |-----------------------------------------------------------------------------| r_work (start): 0.3449 rms_B_bonded: 1.81 r_work: 0.3215 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work: 0.3066 rms_B_bonded: 4.83 restraints_weight: 0.2500 r_work (final): 0.3066 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.5518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 28814 Z= 0.152 Angle : 0.589 13.735 40291 Z= 0.318 Chirality : 0.037 0.166 4442 Planarity : 0.004 0.058 3978 Dihedral : 26.571 174.556 6379 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.51 % Favored : 95.49 % Rotamer: Outliers : 2.81 % Allowed : 27.22 % Favored : 69.97 % 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: -0.06 (0.17), residues: 2507 helix: 0.94 (0.14), residues: 1401 sheet: -0.97 (0.56), residues: 83 loop : -1.35 (0.19), residues: 1023 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP B 719 HIS 0.007 0.001 HIS B 785 PHE 0.024 0.001 PHE A 160 TYR 0.039 0.002 TYR P 88 ARG 0.010 0.000 ARG R 83 Details of bonding type rmsd hydrogen bonds : bond 0.03304 ( 1350) hydrogen bonds : angle 3.54749 ( 3635) metal coordination : bond 0.00121 ( 1) SS BOND : bond 0.00620 ( 3) SS BOND : angle 2.08290 ( 6) covalent geometry : bond 0.00338 (28809) covalent geometry : angle 0.58862 (40285) Misc. bond : bond 0.00043 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 297 time to evaluate : 2.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 60 LYS cc_start: 0.7061 (mttm) cc_final: 0.6758 (mtpp) REVERT: A 89 VAL cc_start: 0.7562 (OUTLIER) cc_final: 0.7361 (t) REVERT: A 97 PHE cc_start: 0.7189 (OUTLIER) cc_final: 0.6353 (t80) REVERT: A 189 HIS cc_start: 0.7671 (OUTLIER) cc_final: 0.7036 (p90) REVERT: A 422 ARG cc_start: 0.5828 (OUTLIER) cc_final: 0.4602 (ttt-90) REVERT: B 765 MET cc_start: 0.4398 (tmm) cc_final: 0.3474 (ttp) REVERT: B 821 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8419 (mp) REVERT: B 986 TYR cc_start: 0.8057 (m-10) cc_final: 0.7817 (m-10) REVERT: B 1182 LYS cc_start: 0.7771 (OUTLIER) cc_final: 0.7211 (mppt) REVERT: B 1288 LEU cc_start: 0.8105 (mp) cc_final: 0.7888 (mp) REVERT: D 22 MET cc_start: 0.6952 (mtt) cc_final: 0.6325 (mpt) REVERT: D 107 MET cc_start: 0.7481 (OUTLIER) cc_final: 0.6759 (pp-130) REVERT: D 371 ASP cc_start: 0.7275 (t0) cc_final: 0.7029 (t0) REVERT: D 395 GLU cc_start: 0.8491 (tm-30) cc_final: 0.8269 (tt0) REVERT: E 359 GLU cc_start: 0.7977 (pt0) cc_final: 0.7691 (pp20) REVERT: E 371 GLN cc_start: 0.8894 (pm20) cc_final: 0.8315 (pm20) REVERT: E 407 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8255 (mm) REVERT: F 96 ARG cc_start: 0.1278 (OUTLIER) cc_final: -0.0725 (mmt180) REVERT: F 107 MET cc_start: 0.0100 (OUTLIER) cc_final: -0.0383 (ptt) REVERT: F 235 ASP cc_start: 0.6112 (OUTLIER) cc_final: 0.5876 (t0) REVERT: F 280 GLU cc_start: 0.7278 (tm-30) cc_final: 0.6859 (tp30) REVERT: F 308 GLU cc_start: 0.6694 (OUTLIER) cc_final: 0.6458 (pp20) REVERT: F 368 MET cc_start: 0.3502 (pp-130) cc_final: 0.2082 (tpt) REVERT: P 50 ILE cc_start: 0.8905 (OUTLIER) cc_final: 0.8496 (tt) REVERT: Q 51 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.8987 (tp) REVERT: Q 73 ASN cc_start: 0.8926 (t0) cc_final: 0.8583 (t0) REVERT: Q 90 ASP cc_start: 0.8562 (t0) cc_final: 0.8272 (t70) REVERT: R 53 SER cc_start: 0.9210 (p) cc_final: 0.8987 (m) REVERT: T 25 ASN cc_start: 0.8710 (m110) cc_final: 0.8491 (m-40) outliers start: 64 outliers final: 35 residues processed: 341 average time/residue: 1.3289 time to fit residues: 530.0754 Evaluate side-chains 330 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 281 time to evaluate : 2.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 97 PHE Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 817 TYR Chi-restraints excluded: chain B residue 821 ILE Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain B residue 1182 LYS Chi-restraints excluded: chain B residue 1308 ARG Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain D residue 368 MET Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 407 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 235 ASP Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 308 GLU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain Q residue 51 LEU Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain T residue 50 ILE Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 239 optimal weight: 1.9990 chunk 120 optimal weight: 1.9990 chunk 235 optimal weight: 2.9990 chunk 55 optimal weight: 3.9990 chunk 30 optimal weight: 0.6980 chunk 264 optimal weight: 6.9990 chunk 179 optimal weight: 0.7980 chunk 28 optimal weight: 0.7980 chunk 113 optimal weight: 3.9990 chunk 5 optimal weight: 1.9990 chunk 168 optimal weight: 4.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 72 GLN ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 104 GLN ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 46 HIS V 60 ASN V 81 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.125680 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.092105 restraints weight = 55344.598| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 1.90 r_work: 0.3139 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work: 0.2990 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.2990 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.5874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 28814 Z= 0.230 Angle : 0.638 13.196 40291 Z= 0.342 Chirality : 0.040 0.177 4442 Planarity : 0.004 0.061 3978 Dihedral : 26.720 175.064 6379 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.55 % Favored : 95.41 % Rotamer: Outliers : 2.81 % Allowed : 27.22 % Favored : 69.97 % 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: -0.19 (0.17), residues: 2507 helix: 0.82 (0.14), residues: 1402 sheet: -1.43 (0.53), residues: 91 loop : -1.34 (0.19), residues: 1014 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP B 719 HIS 0.007 0.001 HIS B 785 PHE 0.029 0.002 PHE A 160 TYR 0.044 0.002 TYR P 88 ARG 0.010 0.001 ARG R 83 Details of bonding type rmsd hydrogen bonds : bond 0.04024 ( 1350) hydrogen bonds : angle 3.66171 ( 3635) metal coordination : bond 0.00178 ( 1) SS BOND : bond 0.00607 ( 3) SS BOND : angle 2.10934 ( 6) covalent geometry : bond 0.00523 (28809) covalent geometry : angle 0.63755 (40285) Misc. bond : bond 0.00047 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5014 Ramachandran restraints generated. 2507 Oldfield, 0 Emsley, 2507 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 297 time to evaluate : 2.868 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 60 LYS cc_start: 0.7446 (mttm) cc_final: 0.7118 (mtpp) REVERT: A 97 PHE cc_start: 0.7275 (OUTLIER) cc_final: 0.6457 (t80) REVERT: A 165 ASP cc_start: 0.8305 (p0) cc_final: 0.7842 (p0) REVERT: A 189 HIS cc_start: 0.7952 (OUTLIER) cc_final: 0.7304 (p90) REVERT: A 422 ARG cc_start: 0.5970 (OUTLIER) cc_final: 0.4724 (ttt-90) REVERT: B 700 ASP cc_start: 0.8603 (m-30) cc_final: 0.8351 (m-30) REVERT: B 765 MET cc_start: 0.4785 (tmm) cc_final: 0.4056 (ttp) REVERT: B 821 ILE cc_start: 0.8646 (OUTLIER) cc_final: 0.8441 (mp) REVERT: B 986 TYR cc_start: 0.8045 (m-10) cc_final: 0.7844 (m-10) REVERT: B 1288 LEU cc_start: 0.8158 (mp) cc_final: 0.7951 (mp) REVERT: D 22 MET cc_start: 0.6893 (mtt) cc_final: 0.6287 (mpt) REVERT: D 107 MET cc_start: 0.7445 (OUTLIER) cc_final: 0.6732 (pp-130) REVERT: D 371 ASP cc_start: 0.7432 (t0) cc_final: 0.7152 (t0) REVERT: D 395 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8381 (tm-30) REVERT: E 359 GLU cc_start: 0.8117 (pt0) cc_final: 0.7820 (pp20) REVERT: E 371 GLN cc_start: 0.8954 (pm20) cc_final: 0.8379 (pm20) REVERT: E 538 LYS cc_start: 0.6403 (OUTLIER) cc_final: 0.6010 (ttmt) REVERT: F 96 ARG cc_start: 0.1010 (OUTLIER) cc_final: -0.0632 (mmt180) REVERT: F 107 MET cc_start: 0.0018 (OUTLIER) cc_final: -0.0509 (ptt) REVERT: F 235 ASP cc_start: 0.6118 (OUTLIER) cc_final: 0.5878 (t0) REVERT: F 280 GLU cc_start: 0.7335 (tm-30) cc_final: 0.6922 (tp30) REVERT: F 308 GLU cc_start: 0.6615 (OUTLIER) cc_final: 0.6409 (pp20) REVERT: F 368 MET cc_start: 0.3417 (pp-130) cc_final: 0.2064 (tpt) REVERT: P 50 ILE cc_start: 0.9050 (OUTLIER) cc_final: 0.8615 (tt) REVERT: Q 73 ASN cc_start: 0.8965 (t0) cc_final: 0.8584 (t0) REVERT: Q 90 ASP cc_start: 0.8599 (t0) cc_final: 0.8300 (t70) REVERT: R 53 SER cc_start: 0.9273 (p) cc_final: 0.8999 (m) REVERT: T 25 ASN cc_start: 0.8766 (m110) cc_final: 0.8551 (m-40) outliers start: 64 outliers final: 34 residues processed: 341 average time/residue: 1.3994 time to fit residues: 554.9940 Evaluate side-chains 331 residues out of total 2278 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 286 time to evaluate : 2.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 PHE Chi-restraints excluded: chain A residue 127 SER Chi-restraints excluded: chain A residue 189 HIS Chi-restraints excluded: chain A residue 214 PHE Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 373 MET Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 422 ARG Chi-restraints excluded: chain B residue 821 ILE Chi-restraints excluded: chain B residue 881 ASP Chi-restraints excluded: chain B residue 889 VAL Chi-restraints excluded: chain B residue 923 VAL Chi-restraints excluded: chain B residue 934 THR Chi-restraints excluded: chain B residue 954 SER Chi-restraints excluded: chain D residue 107 MET Chi-restraints excluded: chain D residue 252 VAL Chi-restraints excluded: chain D residue 367 LEU Chi-restraints excluded: chain D residue 368 MET Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 276 ASP Chi-restraints excluded: chain E residue 364 VAL Chi-restraints excluded: chain E residue 395 ILE Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 511 LYS Chi-restraints excluded: chain E residue 538 LYS Chi-restraints excluded: chain F residue 96 ARG Chi-restraints excluded: chain F residue 100 TYR Chi-restraints excluded: chain F residue 107 MET Chi-restraints excluded: chain F residue 235 ASP Chi-restraints excluded: chain F residue 247 ARG Chi-restraints excluded: chain F residue 308 GLU Chi-restraints excluded: chain F residue 367 LEU Chi-restraints excluded: chain G residue 308 PHE Chi-restraints excluded: chain G residue 335 ILE Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 50 ILE Chi-restraints excluded: chain P residue 96 THR Chi-restraints excluded: chain R residue 84 SER Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 110 GLU Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 81 VAL Chi-restraints excluded: chain T residue 96 THR Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain V residue 109 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 281 random chunks: chunk 227 optimal weight: 0.5980 chunk 267 optimal weight: 3.9990 chunk 160 optimal weight: 3.9990 chunk 178 optimal weight: 0.9990 chunk 238 optimal weight: 1.9990 chunk 90 optimal weight: 2.9990 chunk 181 optimal weight: 0.5980 chunk 11 optimal weight: 1.9990 chunk 117 optimal weight: 0.0030 chunk 62 optimal weight: 2.9990 chunk 250 optimal weight: 10.0000 overall best weight: 0.8394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 798 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 46 HIS V 60 ASN V 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.125671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.092198 restraints weight = 55466.500| |-----------------------------------------------------------------------------| r_work (start): 0.3391 rms_B_bonded: 1.90 r_work: 0.3141 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work: 0.2989 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.2989 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8497 moved from start: 0.5899 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.199 28814 Z= 0.254 Angle : 0.847 59.191 40291 Z= 0.512 Chirality : 0.049 1.860 4442 Planarity : 0.005 0.153 3978 Dihedral : 26.741 175.043 6379 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.59 % Favored : 95.37 % Rotamer: Outliers : 2.41 % Allowed : 27.66 % Favored : 69.93 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.21 (0.17), residues: 2507 helix: 0.82 (0.14), residues: 1402 sheet: -1.45 (0.53), residues: 91 loop : -1.35 (0.19), residues: 1014 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP B 719 HIS 0.006 0.001 HIS B 785 PHE 0.026 0.002 PHE A 160 TYR 0.040 0.002 TYR P 88 ARG 0.009 0.000 ARG A 46 Details of bonding type rmsd hydrogen bonds : bond 0.04039 ( 1350) hydrogen bonds : angle 3.66281 ( 3635) metal coordination : bond 0.00270 ( 1) SS BOND : bond 0.00613 ( 3) SS BOND : angle 2.10960 ( 6) covalent geometry : bond 0.00532 (28809) covalent geometry : angle 0.84682 (40285) Misc. bond : bond 0.00039 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23304.76 seconds wall clock time: 402 minutes 15.30 seconds (24135.30 seconds total)