Starting phenix.real_space_refine on Fri Feb 16 08:31:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hxx_35081/02_2024/8hxx_35081.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 7 6.06 5 S 86 5.16 5 C 9509 2.51 5 N 2495 2.21 5 O 2776 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "K GLU 684": "OE1" <-> "OE2" Residue "K GLU 704": "OE1" <-> "OE2" Residue "K GLU 804": "OE1" <-> "OE2" Residue "K GLU 816": "OE1" <-> "OE2" Residue "K GLU 885": "OE1" <-> "OE2" Residue "K GLU 920": "OE1" <-> "OE2" Residue "K GLU 1027": "OE1" <-> "OE2" Residue "K GLU 1160": "OE1" <-> "OE2" Residue "K GLU 1304": "OE1" <-> "OE2" Residue "L GLU 4": "OE1" <-> "OE2" Residue "L GLU 213": "OE1" <-> "OE2" Residue "L GLU 342": "OE1" <-> "OE2" Residue "M GLU 262": "OE1" <-> "OE2" Residue "M GLU 268": "OE1" <-> "OE2" Residue "M GLU 340": "OE1" <-> "OE2" Residue "M GLU 395": "OE1" <-> "OE2" Residue "N ARG 125": "NH1" <-> "NH2" Residue "N GLU 375": "OE1" <-> "OE2" Residue "O GLU 264": "OE1" <-> "OE2" Residue "O GLU 268": "OE1" <-> "OE2" Residue "O GLU 270": "OE1" <-> "OE2" Residue "O GLU 302": "OE1" <-> "OE2" Residue "O GLU 308": "OE1" <-> "OE2" Residue "O GLU 360": "OE1" <-> "OE2" Residue "P GLU 305": "OE1" <-> "OE2" Residue "P GLU 323": "OE1" <-> "OE2" Residue "P GLU 359": "OE1" <-> "OE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 14873 Number of models: 1 Model: "" Number of chains: 10 Chain: "K" Number of atoms: 4597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4597 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 12, 'TRANS': 536} Chain breaks: 2 Chain: "L" Number of atoms: 3048 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3048 Classifications: {'peptide': 384} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 365} Chain: "M" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1483 Classifications: {'peptide': 183} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 175} Chain: "N" Number of atoms: 3073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 3073 Classifications: {'peptide': 375} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 354} Chain breaks: 4 Chain: "O" Number of atoms: 1275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1275 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "P" Number of atoms: 1249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1249 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 7, 'TRANS': 143} Chain breaks: 1 Chain: "E" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Link IDs: {'PTRANS': 1, 'TRANS': 17} Chain breaks: 1 Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "P" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 9819 SG CYS N 263 45.963 68.994 39.246 1.00123.38 S ATOM 9836 SG CYS N 266 48.958 69.515 41.538 1.00111.18 S ATOM 9989 SG CYS N 286 49.269 70.431 37.798 1.00106.05 S ATOM 11049 SG CYS N 417 77.849 73.690 75.575 1.00 96.77 S ATOM 11076 SG CYS N 420 79.211 75.302 78.750 1.00 97.97 S ATOM 11332 SG CYS N 451 79.007 77.343 75.487 1.00 98.53 S ATOM 9900 SG CYS N 275 36.695 65.748 31.700 1.00141.69 S ATOM 9921 SG CYS N 278 37.610 62.295 33.522 1.00141.96 S ATOM 10124 SG CYS N 303 39.677 63.649 30.741 1.00146.96 S ATOM 10147 SG CYS N 306 36.189 62.449 29.981 1.00147.99 S ATOM 11237 SG CYS N 440 73.876 67.215 66.045 1.00 96.86 S ATOM 11263 SG CYS N 443 76.742 64.878 67.738 1.00 82.67 S ATOM 11452 SG CYS N 466 77.409 68.411 66.364 1.00112.11 S ATOM 13527 SG CYS P 263 108.083 20.687 33.817 1.00188.32 S ATOM 13544 SG CYS P 266 111.335 21.756 32.197 1.00192.19 S ATOM 13697 SG CYS P 286 110.793 22.224 36.029 1.00184.29 S ATOM 13608 SG CYS P 275 98.333 17.940 40.836 1.00197.60 S ATOM 13629 SG CYS P 278 96.911 20.321 38.394 1.00204.77 S ATOM 13832 SG CYS P 303 98.410 21.767 41.533 1.00188.15 S ATOM 13855 SG CYS P 306 95.189 19.863 41.839 1.00201.77 S Time building chain proxies: 8.26, per 1000 atoms: 0.56 Number of scatterers: 14873 At special positions: 0 Unit cell: (140.7, 137.55, 133.35, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 7 29.99 S 86 16.00 O 2776 8.00 N 2495 7.00 C 9509 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.84 Conformation dependent library (CDL) restraints added in 2.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN L 501 " pdb="ZN ZN L 501 " - pdb=" ND1 HIS L 188 " pdb=" ZN N 701 " pdb="ZN ZN N 701 " - pdb=" ND1 HIS N 283 " pdb="ZN ZN N 701 " - pdb=" SG CYS N 266 " pdb="ZN ZN N 701 " - pdb=" SG CYS N 263 " pdb="ZN ZN N 701 " - pdb=" SG CYS N 286 " pdb=" ZN N 702 " pdb="ZN ZN N 702 " - pdb=" ND1 HIS N 448 " pdb="ZN ZN N 702 " - pdb=" SG CYS N 417 " pdb="ZN ZN N 702 " - pdb=" SG CYS N 420 " pdb="ZN ZN N 702 " - pdb=" SG CYS N 451 " pdb=" ZN N 703 " pdb="ZN ZN N 703 " - pdb=" SG CYS N 303 " pdb="ZN ZN N 703 " - pdb=" SG CYS N 306 " pdb="ZN ZN N 703 " - pdb=" SG CYS N 275 " pdb="ZN ZN N 703 " - pdb=" SG CYS N 278 " pdb=" ZN N 704 " pdb="ZN ZN N 704 " - pdb=" NE2 HIS N 469 " pdb="ZN ZN N 704 " - pdb=" SG CYS N 440 " pdb="ZN ZN N 704 " - pdb=" SG CYS N 443 " pdb="ZN ZN N 704 " - pdb=" SG CYS N 466 " pdb=" ZN P 701 " pdb="ZN ZN P 701 " - pdb=" ND1 HIS P 283 " pdb="ZN ZN P 701 " - pdb=" SG CYS P 263 " pdb="ZN ZN P 701 " - pdb=" SG CYS P 266 " pdb="ZN ZN P 701 " - pdb=" SG CYS P 286 " pdb=" ZN P 702 " pdb="ZN ZN P 702 " - pdb=" SG CYS P 278 " pdb="ZN ZN P 702 " - pdb=" SG CYS P 303 " pdb="ZN ZN P 702 " - pdb=" SG CYS P 275 " pdb="ZN ZN P 702 " - pdb=" SG CYS P 306 " Number of angles added : 24 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3478 Finding SS restraints... Secondary structure from input PDB file: 77 helices and 11 sheets defined 56.4% alpha, 5.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.50 Creating SS restraints... Processing helix chain 'K' and resid 662 through 677 removed outlier: 5.321A pdb=" N PHE K 669 " --> pdb=" O GLU K 665 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLU K 670 " --> pdb=" O VAL K 666 " (cutoff:3.500A) Processing helix chain 'K' and resid 678 through 694 Processing helix chain 'K' and resid 698 through 710 Processing helix chain 'K' and resid 713 through 725 Processing helix chain 'K' and resid 759 through 764 removed outlier: 3.554A pdb=" N THR K 763 " --> pdb=" O PRO K 759 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE K 764 " --> pdb=" O LYS K 760 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 759 through 764' Processing helix chain 'K' and resid 771 through 778 Processing helix chain 'K' and resid 785 through 790 Processing helix chain 'K' and resid 801 through 840 removed outlier: 4.153A pdb=" N ASN K 840 " --> pdb=" O ASN K 836 " (cutoff:3.500A) Processing helix chain 'K' and resid 861 through 871 Processing helix chain 'K' and resid 872 through 886 removed outlier: 4.290A pdb=" N PHE K 877 " --> pdb=" O LYS K 873 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLU K 878 " --> pdb=" O GLU K 874 " (cutoff:3.500A) Processing helix chain 'K' and resid 886 through 929 removed outlier: 3.631A pdb=" N THR K 890 " --> pdb=" O HIS K 886 " (cutoff:3.500A) Proline residue: K 892 - end of helix removed outlier: 4.194A pdb=" N VAL K 915 " --> pdb=" O GLU K 911 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N PHE K 925 " --> pdb=" O GLN K 921 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N LYS K 926 " --> pdb=" O LYS K 922 " (cutoff:3.500A) Processing helix chain 'K' and resid 934 through 943 Processing helix chain 'K' and resid 944 through 964 removed outlier: 3.551A pdb=" N ILE K 952 " --> pdb=" O LEU K 948 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE K 964 " --> pdb=" O THR K 960 " (cutoff:3.500A) Processing helix chain 'K' and resid 982 through 999 removed outlier: 3.845A pdb=" N TYR K 986 " --> pdb=" O LYS K 982 " (cutoff:3.500A) Processing helix chain 'K' and resid 1003 through 1022 Processing helix chain 'K' and resid 1025 through 1032 Processing helix chain 'K' and resid 1141 through 1164 removed outlier: 3.641A pdb=" N ILE K1161 " --> pdb=" O ARG K1157 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N MET K1164 " --> pdb=" O GLU K1160 " (cutoff:3.500A) Processing helix chain 'K' and resid 1164 through 1174 Processing helix chain 'K' and resid 1178 through 1184 removed outlier: 3.538A pdb=" N LYS K1182 " --> pdb=" O VAL K1178 " (cutoff:3.500A) Processing helix chain 'K' and resid 1202 through 1216 Processing helix chain 'K' and resid 1220 through 1233 Processing helix chain 'K' and resid 1236 through 1240 Processing helix chain 'K' and resid 1241 through 1258 Processing helix chain 'K' and resid 1262 through 1275 Processing helix chain 'K' and resid 1280 through 1294 removed outlier: 3.673A pdb=" N HIS K1293 " --> pdb=" O GLN K1289 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N MET K1294 " --> pdb=" O VAL K1290 " (cutoff:3.500A) Processing helix chain 'L' and resid 26 through 32 removed outlier: 4.070A pdb=" N GLY L 30 " --> pdb=" O ALA L 27 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N TYR L 32 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 42 through 55 removed outlier: 4.244A pdb=" N ARG L 46 " --> pdb=" O PRO L 42 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N MET L 47 " --> pdb=" O HIS L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 61 Processing helix chain 'L' and resid 70 through 75 Processing helix chain 'L' and resid 79 through 89 Processing helix chain 'L' and resid 91 through 95 removed outlier: 4.021A pdb=" N LEU L 94 " --> pdb=" O PRO L 91 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLU L 95 " --> pdb=" O ASP L 92 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 91 through 95' Processing helix chain 'L' and resid 98 through 104 Processing helix chain 'L' and resid 115 through 136 Processing helix chain 'L' and resid 164 through 175 removed outlier: 3.578A pdb=" N LEU L 168 " --> pdb=" O ASN L 164 " (cutoff:3.500A) Processing helix chain 'L' and resid 190 through 197 Processing helix chain 'L' and resid 226 through 230 removed outlier: 3.554A pdb=" N LYS L 230 " --> pdb=" O GLY L 227 " (cutoff:3.500A) Processing helix chain 'L' and resid 243 through 263 Proline residue: L 253 - end of helix Processing helix chain 'L' and resid 272 through 276 removed outlier: 3.694A pdb=" N SER L 275 " --> pdb=" O GLY L 272 " (cutoff:3.500A) Processing helix chain 'L' and resid 287 through 300 removed outlier: 4.138A pdb=" N CYS L 294 " --> pdb=" O GLY L 290 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N VAL L 295 " --> pdb=" O HIS L 291 " (cutoff:3.500A) Processing helix chain 'L' and resid 314 through 329 Processing helix chain 'L' and resid 343 through 348 removed outlier: 3.564A pdb=" N TYR L 347 " --> pdb=" O TYR L 344 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLY L 348 " --> pdb=" O GLU L 345 " (cutoff:3.500A) Processing helix chain 'L' and resid 365 through 380 Processing helix chain 'L' and resid 381 through 383 No H-bonds generated for 'chain 'L' and resid 381 through 383' Processing helix chain 'M' and resid 225 through 241 Processing helix chain 'M' and resid 253 through 269 removed outlier: 3.631A pdb=" N GLN M 267 " --> pdb=" O HIS M 263 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU M 268 " --> pdb=" O GLU M 264 " (cutoff:3.500A) Processing helix chain 'M' and resid 271 through 297 removed outlier: 4.815A pdb=" N GLY M 294 " --> pdb=" O ASP M 290 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N ASN M 295 " --> pdb=" O LYS M 291 " (cutoff:3.500A) Processing helix chain 'M' and resid 302 through 316 Processing helix chain 'M' and resid 321 through 326 Processing helix chain 'M' and resid 327 through 344 removed outlier: 3.663A pdb=" N LEU M 331 " --> pdb=" O GLY M 327 " (cutoff:3.500A) Proline residue: M 339 - end of helix Processing helix chain 'M' and resid 348 through 369 removed outlier: 3.847A pdb=" N MET M 368 " --> pdb=" O VAL M 364 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS M 369 " --> pdb=" O TRP M 365 " (cutoff:3.500A) Processing helix chain 'M' and resid 369 through 374 removed outlier: 3.572A pdb=" N TYR M 373 " --> pdb=" O HIS M 369 " (cutoff:3.500A) Processing helix chain 'M' and resid 391 through 399 Processing helix chain 'N' and resid 100 through 104 removed outlier: 3.532A pdb=" N GLU N 104 " --> pdb=" O THR N 101 " (cutoff:3.500A) Processing helix chain 'N' and resid 120 through 128 removed outlier: 4.964A pdb=" N GLU N 126 " --> pdb=" O LYS N 122 " (cutoff:3.500A) Processing helix chain 'N' and resid 171 through 176 removed outlier: 3.821A pdb=" N MET N 175 " --> pdb=" O LEU N 171 " (cutoff:3.500A) Processing helix chain 'N' and resid 303 through 315 Processing helix chain 'N' and resid 318 through 330 Processing helix chain 'N' and resid 336 through 343 removed outlier: 3.801A pdb=" N ILE N 343 " --> pdb=" O LEU N 339 " (cutoff:3.500A) Processing helix chain 'N' and resid 354 through 359 Processing helix chain 'N' and resid 382 through 388 removed outlier: 3.769A pdb=" N LEU N 386 " --> pdb=" O THR N 382 " (cutoff:3.500A) Processing helix chain 'N' and resid 430 through 434 Processing helix chain 'N' and resid 546 through 577 removed outlier: 3.527A pdb=" N PHE N 569 " --> pdb=" O LYS N 565 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N SER N 572 " --> pdb=" O GLN N 568 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LEU N 577 " --> pdb=" O LEU N 573 " (cutoff:3.500A) Processing helix chain 'O' and resid 225 through 241 removed outlier: 3.559A pdb=" N VAL O 231 " --> pdb=" O LYS O 227 " (cutoff:3.500A) Processing helix chain 'O' and resid 253 through 269 removed outlier: 3.933A pdb=" N VAL O 257 " --> pdb=" O THR O 253 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLN O 267 " --> pdb=" O HIS O 263 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 293 removed outlier: 3.523A pdb=" N LEU O 293 " --> pdb=" O PHE O 289 " (cutoff:3.500A) Processing helix chain 'O' and resid 302 through 314 Processing helix chain 'O' and resid 328 through 343 Proline residue: O 339 - end of helix removed outlier: 3.514A pdb=" N SER O 343 " --> pdb=" O PRO O 339 " (cutoff:3.500A) Processing helix chain 'O' and resid 349 through 369 removed outlier: 3.756A pdb=" N GLN O 353 " --> pdb=" O LEU O 349 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N HIS O 369 " --> pdb=" O TRP O 365 " (cutoff:3.500A) Processing helix chain 'O' and resid 369 through 374 removed outlier: 4.469A pdb=" N TYR O 373 " --> pdb=" O HIS O 369 " (cutoff:3.500A) Processing helix chain 'P' and resid 303 through 313 Processing helix chain 'P' and resid 315 through 330 removed outlier: 4.037A pdb=" N LEU P 319 " --> pdb=" O SER P 315 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ASN P 330 " --> pdb=" O PHE P 326 " (cutoff:3.500A) Processing helix chain 'P' and resid 331 through 335 removed outlier: 3.554A pdb=" N LYS P 334 " --> pdb=" O ASN P 331 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N ILE P 335 " --> pdb=" O ASN P 332 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 331 through 335' Processing helix chain 'P' and resid 336 through 345 removed outlier: 4.125A pdb=" N PHE P 341 " --> pdb=" O ALA P 337 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASN P 342 " --> pdb=" O LYS P 338 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ILE P 343 " --> pdb=" O LEU P 339 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP P 344 " --> pdb=" O LEU P 340 " (cutoff:3.500A) Processing helix chain 'P' and resid 354 through 359 removed outlier: 3.854A pdb=" N GLU P 359 " --> pdb=" O ASN P 355 " (cutoff:3.500A) Processing helix chain 'P' and resid 533 through 538 removed outlier: 3.609A pdb=" N ASP P 536 " --> pdb=" O PHE P 533 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE P 537 " --> pdb=" O ASN P 534 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS P 538 " --> pdb=" O GLN P 535 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 533 through 538' Processing helix chain 'P' and resid 543 through 580 Processing helix chain 'E' and resid 18 through 22 Processing sheet with id=AA1, first strand: chain 'K' and resid 756 through 757 Processing sheet with id=AA2, first strand: chain 'K' and resid 975 through 978 removed outlier: 3.904A pdb=" N HIS K1311 " --> pdb=" O ASP K1306 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'K' and resid 1129 through 1130 removed outlier: 3.526A pdb=" N ILE K1130 " --> pdb=" O THR K1278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'L' and resid 233 through 238 removed outlier: 7.760A pdb=" N VAL L 234 " --> pdb=" O VAL L 203 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N THR L 205 " --> pdb=" O VAL L 234 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N VAL L 236 " --> pdb=" O THR L 205 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N SER L 207 " --> pdb=" O VAL L 236 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N LEU L 238 " --> pdb=" O SER L 207 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N HIS L 209 " --> pdb=" O LEU L 238 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N VAL L 180 " --> pdb=" O MET L 204 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N CYS L 206 " --> pdb=" O VAL L 180 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR L 182 " --> pdb=" O CYS L 206 " (cutoff:3.500A) removed outlier: 7.571A pdb=" N PHE L 208 " --> pdb=" O TYR L 182 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N ASP L 184 " --> pdb=" O PHE L 208 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LYS L 210 " --> pdb=" O ASP L 184 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N VAL L 21 " --> pdb=" O GLU L 62 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N TYR L 64 " --> pdb=" O VAL L 21 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N TYR L 23 " --> pdb=" O TYR L 64 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ALA L 66 " --> pdb=" O TYR L 23 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ILE L 63 " --> pdb=" O GLU N 177 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N SER N 179 " --> pdb=" O ILE L 63 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG L 65 " --> pdb=" O SER N 179 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'M' and resid 244 through 246 Processing sheet with id=AA6, first strand: chain 'N' and resid 85 through 87 removed outlier: 3.559A pdb=" N GLU N 86 " --> pdb=" O LYS N 95 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS N 95 " --> pdb=" O GLU N 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'N' and resid 281 through 283 Processing sheet with id=AA8, first strand: chain 'N' and resid 365 through 366 Processing sheet with id=AA9, first strand: chain 'N' and resid 437 through 439 Processing sheet with id=AB1, first strand: chain 'N' and resid 473 through 477 Processing sheet with id=AB2, first strand: chain 'N' and resid 505 through 506 removed outlier: 6.995A pdb=" N TYR N 506 " --> pdb=" O GLN P 541 " (cutoff:3.500A) 698 hydrogen bonds defined for protein. 2034 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.34 Time building geometry restraints manager: 6.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 3964 1.33 - 1.46: 3086 1.46 - 1.58: 8015 1.58 - 1.70: 3 1.70 - 1.82: 127 Bond restraints: 15195 Sorted by residual: bond pdb=" CB PRO O 319 " pdb=" CG PRO O 319 " ideal model delta sigma weight residual 1.492 1.630 -0.138 5.00e-02 4.00e+02 7.64e+00 bond pdb=" CA GLN L 72 " pdb=" C GLN L 72 " ideal model delta sigma weight residual 1.524 1.492 0.032 1.26e-02 6.30e+03 6.43e+00 bond pdb=" N MET L 259 " pdb=" CA MET L 259 " ideal model delta sigma weight residual 1.459 1.433 0.026 1.19e-02 7.06e+03 4.70e+00 bond pdb=" CB ASP N 383 " pdb=" CG ASP N 383 " ideal model delta sigma weight residual 1.516 1.569 -0.053 2.50e-02 1.60e+03 4.56e+00 bond pdb=" CA PHE M 289 " pdb=" C PHE M 289 " ideal model delta sigma weight residual 1.524 1.498 0.026 1.24e-02 6.50e+03 4.46e+00 ... (remaining 15190 not shown) Histogram of bond angle deviations from ideal: 95.77 - 103.44: 148 103.44 - 111.11: 5338 111.11 - 118.78: 6745 118.78 - 126.44: 8041 126.44 - 134.11: 222 Bond angle restraints: 20494 Sorted by residual: angle pdb=" CA PRO O 319 " pdb=" N PRO O 319 " pdb=" CD PRO O 319 " ideal model delta sigma weight residual 112.00 100.72 11.28 1.40e+00 5.10e-01 6.49e+01 angle pdb=" CA GLU O 308 " pdb=" CB GLU O 308 " pdb=" CG GLU O 308 " ideal model delta sigma weight residual 114.10 126.93 -12.83 2.00e+00 2.50e-01 4.11e+01 angle pdb=" CB LYS N 298 " pdb=" CG LYS N 298 " pdb=" CD LYS N 298 " ideal model delta sigma weight residual 111.30 124.94 -13.64 2.30e+00 1.89e-01 3.52e+01 angle pdb=" CB MET O 296 " pdb=" CG MET O 296 " pdb=" SD MET O 296 " ideal model delta sigma weight residual 112.70 128.98 -16.28 3.00e+00 1.11e-01 2.94e+01 angle pdb=" CA MET N 560 " pdb=" CB MET N 560 " pdb=" CG MET N 560 " ideal model delta sigma weight residual 114.10 124.70 -10.60 2.00e+00 2.50e-01 2.81e+01 ... (remaining 20489 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.64: 7875 17.64 - 35.29: 1056 35.29 - 52.93: 230 52.93 - 70.58: 34 70.58 - 88.22: 16 Dihedral angle restraints: 9211 sinusoidal: 3846 harmonic: 5365 Sorted by residual: dihedral pdb=" CA ASP P 288 " pdb=" C ASP P 288 " pdb=" N PRO P 289 " pdb=" CA PRO P 289 " ideal model delta harmonic sigma weight residual 180.00 152.78 27.22 0 5.00e+00 4.00e-02 2.96e+01 dihedral pdb=" CA PRO P 354 " pdb=" C PRO P 354 " pdb=" N ASN P 355 " pdb=" CA ASN P 355 " ideal model delta harmonic sigma weight residual 180.00 -156.15 -23.85 0 5.00e+00 4.00e-02 2.28e+01 dihedral pdb=" CA LEU O 269 " pdb=" C LEU O 269 " pdb=" N GLU O 270 " pdb=" CA GLU O 270 " ideal model delta harmonic sigma weight residual 180.00 -156.41 -23.59 0 5.00e+00 4.00e-02 2.23e+01 ... (remaining 9208 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 1828 0.061 - 0.122: 334 0.122 - 0.184: 48 0.184 - 0.245: 7 0.245 - 0.306: 4 Chirality restraints: 2221 Sorted by residual: chirality pdb=" CA PRO O 319 " pdb=" N PRO O 319 " pdb=" C PRO O 319 " pdb=" CB PRO O 319 " both_signs ideal model delta sigma weight residual False 2.72 2.41 0.31 2.00e-01 2.50e+01 2.34e+00 chirality pdb=" CB VAL O 337 " pdb=" CA VAL O 337 " pdb=" CG1 VAL O 337 " pdb=" CG2 VAL O 337 " both_signs ideal model delta sigma weight residual False -2.63 -2.34 -0.29 2.00e-01 2.50e+01 2.11e+00 chirality pdb=" CB ILE O 329 " pdb=" CA ILE O 329 " pdb=" CG1 ILE O 329 " pdb=" CG2 ILE O 329 " both_signs ideal model delta sigma weight residual False 2.64 2.38 0.26 2.00e-01 2.50e+01 1.70e+00 ... (remaining 2218 not shown) Planarity restraints: 2616 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU N 507 " -0.088 5.00e-02 4.00e+02 1.31e-01 2.76e+01 pdb=" N PRO N 508 " 0.227 5.00e-02 4.00e+02 pdb=" CA PRO N 508 " -0.070 5.00e-02 4.00e+02 pdb=" CD PRO N 508 " -0.068 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS O 318 " -0.084 5.00e-02 4.00e+02 1.19e-01 2.26e+01 pdb=" N PRO O 319 " 0.205 5.00e-02 4.00e+02 pdb=" CA PRO O 319 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO O 319 " -0.064 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP P 288 " 0.063 5.00e-02 4.00e+02 9.56e-02 1.46e+01 pdb=" N PRO P 289 " -0.165 5.00e-02 4.00e+02 pdb=" CA PRO P 289 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO P 289 " 0.052 5.00e-02 4.00e+02 ... (remaining 2613 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.57: 129 2.57 - 3.15: 11887 3.15 - 3.73: 24940 3.73 - 4.32: 34106 4.32 - 4.90: 55229 Nonbonded interactions: 126291 Sorted by model distance: nonbonded pdb=" OD1 ASP L 186 " pdb="ZN ZN L 501 " model vdw 1.982 2.230 nonbonded pdb=" OD2 ASP L 274 " pdb="ZN ZN L 501 " model vdw 1.989 2.230 nonbonded pdb=" OD2 ASP L 186 " pdb="ZN ZN L 501 " model vdw 2.007 2.230 nonbonded pdb=" OD1 ASP L 186 " pdb=" OD2 ASP L 274 " model vdw 2.230 3.040 nonbonded pdb=" CG ASP L 186 " pdb="ZN ZN L 501 " model vdw 2.246 2.460 ... (remaining 126286 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'M' and resid 221 through 376) selection = chain 'O' } 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: 1.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 4.460 Check model and map are aligned: 0.240 Set scattering table: 0.140 Process input model: 43.700 Find NCS groups from input model: 0.500 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:11.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 62.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8107 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 : 0.005 0.138 15195 Z= 0.321 Angle : 0.983 17.149 20494 Z= 0.546 Chirality : 0.050 0.306 2221 Planarity : 0.007 0.131 2616 Dihedral : 16.310 88.224 5733 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 9.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 0.18 % Allowed : 23.92 % Favored : 75.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: -1.25 (0.18), residues: 1787 helix: -0.60 (0.16), residues: 884 sheet: -0.05 (0.56), residues: 93 loop : -1.06 (0.20), residues: 810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP K1151 HIS 0.018 0.001 HIS O 330 PHE 0.045 0.002 PHE N 387 TYR 0.029 0.002 TYR O 373 ARG 0.017 0.001 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 240 time to evaluate : 1.825 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 698 ASP cc_start: 0.7897 (t70) cc_final: 0.7532 (m-30) REVERT: K 1294 MET cc_start: 0.8842 (ptm) cc_final: 0.8117 (ptm) REVERT: K 1300 MET cc_start: 0.8979 (tpp) cc_final: 0.7892 (tpp) REVERT: N 122 LYS cc_start: 0.9282 (pttt) cc_final: 0.9024 (ptpp) REVERT: N 369 ARG cc_start: 0.8903 (mtm110) cc_final: 0.8691 (mtm-85) REVERT: N 564 ARG cc_start: 0.8524 (tmm160) cc_final: 0.8137 (tmm-80) REVERT: O 289 PHE cc_start: 0.8508 (t80) cc_final: 0.8130 (t80) REVERT: O 295 ASN cc_start: 0.7310 (t0) cc_final: 0.6993 (t0) REVERT: O 333 ARG cc_start: 0.8267 (ttm110) cc_final: 0.8018 (mtp-110) REVERT: P 343 ILE cc_start: 0.8216 (mp) cc_final: 0.7624 (mt) outliers start: 3 outliers final: 5 residues processed: 242 average time/residue: 1.2231 time to fit residues: 329.1929 Evaluate side-chains 197 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 192 time to evaluate : 1.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 762 ASP Chi-restraints excluded: chain N residue 517 ASN Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 276 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 150 optimal weight: 2.9990 chunk 134 optimal weight: 5.9990 chunk 74 optimal weight: 2.9990 chunk 46 optimal weight: 2.9990 chunk 91 optimal weight: 0.9980 chunk 72 optimal weight: 0.7980 chunk 139 optimal weight: 4.9990 chunk 53 optimal weight: 5.9990 chunk 84 optimal weight: 0.9990 chunk 103 optimal weight: 1.9990 chunk 161 optimal weight: 3.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 352 GLN N 385 GLN O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 0.1535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 15195 Z= 0.234 Angle : 0.581 11.377 20494 Z= 0.299 Chirality : 0.041 0.184 2221 Planarity : 0.005 0.079 2616 Dihedral : 5.056 100.429 1970 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.29 % Favored : 97.71 % Rotamer: Outliers : 3.35 % Allowed : 23.62 % Favored : 73.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 0.29 (0.20), residues: 1787 helix: 0.94 (0.17), residues: 901 sheet: 0.28 (0.57), residues: 92 loop : -0.63 (0.21), residues: 794 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP K1151 HIS 0.003 0.001 HIS K 815 PHE 0.013 0.001 PHE N 567 TYR 0.015 0.001 TYR O 238 ARG 0.006 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 198 time to evaluate : 1.804 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 1026 PHE cc_start: 0.8282 (OUTLIER) cc_final: 0.7928 (t80) REVERT: M 267 GLN cc_start: 0.9156 (OUTLIER) cc_final: 0.8671 (mp10) REVERT: M 277 GLN cc_start: 0.9169 (mt0) cc_final: 0.8885 (mm-40) REVERT: M 280 GLU cc_start: 0.8796 (OUTLIER) cc_final: 0.7948 (tp30) REVERT: M 308 GLU cc_start: 0.9003 (pt0) cc_final: 0.8692 (pp20) REVERT: N 122 LYS cc_start: 0.9237 (pttt) cc_final: 0.8986 (ptpt) REVERT: O 333 ARG cc_start: 0.8250 (ttm110) cc_final: 0.8008 (mtp-110) REVERT: O 348 ASP cc_start: 0.7734 (OUTLIER) cc_final: 0.7391 (m-30) REVERT: P 343 ILE cc_start: 0.8201 (mp) cc_final: 0.7871 (mt) outliers start: 56 outliers final: 13 residues processed: 235 average time/residue: 1.0629 time to fit residues: 280.5241 Evaluate side-chains 208 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 191 time to evaluate : 1.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 762 ASP Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 957 VAL Chi-restraints excluded: chain K residue 1026 PHE Chi-restraints excluded: chain K residue 1320 ASP Chi-restraints excluded: chain L residue 102 VAL Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 123 ILE Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 566 LEU Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 348 ASP Chi-restraints excluded: chain P residue 276 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 89 optimal weight: 3.9990 chunk 50 optimal weight: 0.8980 chunk 134 optimal weight: 4.9990 chunk 110 optimal weight: 0.0370 chunk 44 optimal weight: 3.9990 chunk 161 optimal weight: 5.9990 chunk 174 optimal weight: 3.9990 chunk 144 optimal weight: 0.7980 chunk 160 optimal weight: 0.7980 chunk 55 optimal weight: 2.9990 chunk 129 optimal weight: 3.9990 overall best weight: 1.1060 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 350 GLN O 358 GLN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 541 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.1879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 15195 Z= 0.189 Angle : 0.560 10.008 20494 Z= 0.281 Chirality : 0.040 0.196 2221 Planarity : 0.004 0.061 2616 Dihedral : 4.867 102.381 1966 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 3.29 % Allowed : 24.64 % Favored : 72.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 0.78 (0.20), residues: 1787 helix: 1.40 (0.17), residues: 904 sheet: 0.32 (0.57), residues: 91 loop : -0.45 (0.22), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP K 912 HIS 0.009 0.001 HIS O 330 PHE 0.015 0.001 PHE N 387 TYR 0.022 0.001 TYR O 281 ARG 0.004 0.000 ARG N 496 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 201 time to evaluate : 2.024 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8787 (tm-30) REVERT: K 1026 PHE cc_start: 0.8297 (OUTLIER) cc_final: 0.7955 (t80) REVERT: M 267 GLN cc_start: 0.9170 (OUTLIER) cc_final: 0.8662 (mp10) REVERT: M 277 GLN cc_start: 0.9172 (mt0) cc_final: 0.8875 (mm-40) REVERT: M 280 GLU cc_start: 0.8807 (OUTLIER) cc_final: 0.8034 (tp30) REVERT: M 308 GLU cc_start: 0.9007 (pt0) cc_final: 0.8698 (pp20) REVERT: N 122 LYS cc_start: 0.9183 (pttt) cc_final: 0.8925 (ptpp) REVERT: N 316 MET cc_start: 0.8454 (pmm) cc_final: 0.8159 (pmm) REVERT: N 564 ARG cc_start: 0.8435 (ttm170) cc_final: 0.8057 (tmm-80) REVERT: O 280 GLU cc_start: 0.7880 (tp30) cc_final: 0.7472 (tp30) REVERT: O 353 GLN cc_start: 0.8634 (OUTLIER) cc_final: 0.8381 (mp10) REVERT: P 343 ILE cc_start: 0.8029 (mp) cc_final: 0.7773 (mt) outliers start: 55 outliers final: 19 residues processed: 235 average time/residue: 1.0969 time to fit residues: 288.0058 Evaluate side-chains 204 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 180 time to evaluate : 1.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 762 ASP Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 1026 PHE Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain K residue 1320 ASP Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 102 VAL Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 566 LEU Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 353 GLN Chi-restraints excluded: chain P residue 276 ASP Chi-restraints excluded: chain P residue 301 TRP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 159 optimal weight: 6.9990 chunk 121 optimal weight: 10.0000 chunk 84 optimal weight: 5.9990 chunk 17 optimal weight: 9.9990 chunk 77 optimal weight: 0.5980 chunk 108 optimal weight: 2.9990 chunk 162 optimal weight: 0.0770 chunk 172 optimal weight: 6.9990 chunk 154 optimal weight: 8.9990 chunk 46 optimal weight: 3.9990 chunk 143 optimal weight: 0.6980 overall best weight: 1.6742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 503 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 277 GLN O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 350 GLN ** P 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.2149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 15195 Z= 0.243 Angle : 0.573 9.176 20494 Z= 0.288 Chirality : 0.041 0.222 2221 Planarity : 0.004 0.054 2616 Dihedral : 4.871 105.825 1966 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 3.77 % Allowed : 25.24 % Favored : 70.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.20), residues: 1787 helix: 1.51 (0.18), residues: 907 sheet: 0.25 (0.56), residues: 92 loop : -0.37 (0.22), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K 912 HIS 0.008 0.001 HIS O 330 PHE 0.010 0.001 PHE K 723 TYR 0.019 0.001 TYR O 281 ARG 0.010 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 189 time to evaluate : 1.881 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.8795 (tm-30) REVERT: K 911 GLU cc_start: 0.8795 (OUTLIER) cc_final: 0.8508 (pp20) REVERT: K 1026 PHE cc_start: 0.8305 (OUTLIER) cc_final: 0.7975 (t80) REVERT: M 267 GLN cc_start: 0.9175 (OUTLIER) cc_final: 0.8660 (mp10) REVERT: M 277 GLN cc_start: 0.9187 (mt0) cc_final: 0.8912 (mm-40) REVERT: M 280 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8064 (tp30) REVERT: M 308 GLU cc_start: 0.9010 (pt0) cc_final: 0.8694 (pp20) REVERT: N 122 LYS cc_start: 0.9221 (pttt) cc_final: 0.8960 (ptpp) REVERT: N 316 MET cc_start: 0.8493 (pmm) cc_final: 0.8269 (pmm) REVERT: O 316 ASP cc_start: 0.7673 (p0) cc_final: 0.7431 (p0) REVERT: P 343 ILE cc_start: 0.8113 (mp) cc_final: 0.7875 (mt) REVERT: P 353 LEU cc_start: 0.6654 (OUTLIER) cc_final: 0.6389 (tm) outliers start: 63 outliers final: 27 residues processed: 231 average time/residue: 1.1512 time to fit residues: 297.8778 Evaluate side-chains 212 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 179 time to evaluate : 1.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 857 HIS Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 957 VAL Chi-restraints excluded: chain K residue 1026 PHE Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain K residue 1320 ASP Chi-restraints excluded: chain L residue 102 VAL Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 123 ILE Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain N residue 499 ASN Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 348 ASP Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 276 ASP Chi-restraints excluded: chain P residue 353 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 97 optimal weight: 9.9990 chunk 2 optimal weight: 0.7980 chunk 128 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 chunk 146 optimal weight: 20.0000 chunk 118 optimal weight: 10.0000 chunk 0 optimal weight: 4.9990 chunk 87 optimal weight: 2.9990 chunk 154 optimal weight: 6.9990 chunk 43 optimal weight: 0.7980 chunk 57 optimal weight: 0.8980 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 389 ASN N 350 GLN N 352 GLN ** N 503 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 350 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.2332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 15195 Z= 0.250 Angle : 0.593 9.570 20494 Z= 0.296 Chirality : 0.041 0.247 2221 Planarity : 0.004 0.054 2616 Dihedral : 4.851 105.267 1964 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 11.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 4.13 % Allowed : 25.12 % Favored : 70.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 0.99 (0.20), residues: 1787 helix: 1.55 (0.18), residues: 908 sheet: 0.21 (0.55), residues: 92 loop : -0.30 (0.22), residues: 787 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP K1151 HIS 0.013 0.001 HIS O 330 PHE 0.015 0.001 PHE N 387 TYR 0.022 0.001 TYR O 281 ARG 0.005 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 189 time to evaluate : 1.799 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9298 (OUTLIER) cc_final: 0.8798 (tm-30) REVERT: K 911 GLU cc_start: 0.8778 (OUTLIER) cc_final: 0.8479 (pp20) REVERT: L 220 GLU cc_start: 0.8425 (tm-30) cc_final: 0.7651 (tm-30) REVERT: M 267 GLN cc_start: 0.9186 (OUTLIER) cc_final: 0.8662 (mp10) REVERT: M 277 GLN cc_start: 0.9186 (mt0) cc_final: 0.8914 (mm-40) REVERT: M 280 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.8051 (tp30) REVERT: M 308 GLU cc_start: 0.9006 (pt0) cc_final: 0.8689 (pp20) REVERT: M 361 ASP cc_start: 0.9208 (OUTLIER) cc_final: 0.8741 (m-30) REVERT: M 376 ASP cc_start: 0.8858 (OUTLIER) cc_final: 0.8626 (p0) REVERT: N 122 LYS cc_start: 0.9234 (pttt) cc_final: 0.8969 (ptpp) REVERT: N 515 GLN cc_start: 0.8661 (mp-120) cc_final: 0.8225 (tm-30) REVERT: N 560 MET cc_start: 0.8962 (OUTLIER) cc_final: 0.8754 (mpp) REVERT: N 564 ARG cc_start: 0.8487 (ttm170) cc_final: 0.8169 (tmm-80) REVERT: O 300 ARG cc_start: 0.6485 (OUTLIER) cc_final: 0.5471 (mpt180) REVERT: O 332 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8873 (pt) outliers start: 69 outliers final: 25 residues processed: 239 average time/residue: 1.0764 time to fit residues: 287.7995 Evaluate side-chains 209 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 175 time to evaluate : 1.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 957 VAL Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 102 VAL Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain N residue 499 ASN Chi-restraints excluded: chain N residue 560 MET Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 300 ARG Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 332 LEU Chi-restraints excluded: chain O residue 342 ILE Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 276 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 154 optimal weight: 1.9990 chunk 34 optimal weight: 0.9990 chunk 101 optimal weight: 0.7980 chunk 42 optimal weight: 2.9990 chunk 172 optimal weight: 0.0060 chunk 142 optimal weight: 0.9990 chunk 79 optimal weight: 0.9990 chunk 14 optimal weight: 1.9990 chunk 56 optimal weight: 1.9990 chunk 90 optimal weight: 0.6980 chunk 166 optimal weight: 1.9990 overall best weight: 0.7000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 15195 Z= 0.170 Angle : 0.571 9.064 20494 Z= 0.285 Chirality : 0.041 0.275 2221 Planarity : 0.004 0.056 2616 Dihedral : 4.715 100.126 1964 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.46 % Favored : 97.48 % Rotamer: Outliers : 2.99 % Allowed : 27.21 % Favored : 69.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 1.13 (0.20), residues: 1787 helix: 1.68 (0.18), residues: 898 sheet: 0.24 (0.56), residues: 91 loop : -0.21 (0.22), residues: 798 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP O 236 HIS 0.010 0.001 HIS O 330 PHE 0.013 0.001 PHE N 567 TYR 0.026 0.001 TYR O 281 ARG 0.011 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 195 time to evaluate : 2.102 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9265 (OUTLIER) cc_final: 0.8798 (tm-30) REVERT: K 911 GLU cc_start: 0.8764 (OUTLIER) cc_final: 0.8520 (pp20) REVERT: L 220 GLU cc_start: 0.8412 (tm-30) cc_final: 0.7678 (tm-30) REVERT: M 267 GLN cc_start: 0.9176 (OUTLIER) cc_final: 0.8662 (mp10) REVERT: M 277 GLN cc_start: 0.9168 (mt0) cc_final: 0.8890 (mm-40) REVERT: M 280 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8070 (tp30) REVERT: M 308 GLU cc_start: 0.8983 (pt0) cc_final: 0.8696 (pp20) REVERT: M 361 ASP cc_start: 0.9206 (OUTLIER) cc_final: 0.8722 (m-30) REVERT: M 376 ASP cc_start: 0.8860 (OUTLIER) cc_final: 0.8443 (p0) REVERT: N 122 LYS cc_start: 0.9201 (pttt) cc_final: 0.8933 (ptpp) REVERT: N 501 LYS cc_start: 0.8931 (tptt) cc_final: 0.8635 (tptt) REVERT: N 515 GLN cc_start: 0.8646 (mp-120) cc_final: 0.8233 (tm-30) REVERT: O 291 LYS cc_start: 0.8932 (OUTLIER) cc_final: 0.8727 (tttm) outliers start: 50 outliers final: 23 residues processed: 229 average time/residue: 1.1029 time to fit residues: 283.0204 Evaluate side-chains 217 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 187 time to evaluate : 1.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 857 HIS Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain M residue 230 SER Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 331 ASN Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 291 LYS Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 348 ASP Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 276 ASP Chi-restraints excluded: chain P residue 301 TRP Chi-restraints excluded: chain E residue 3 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 19 optimal weight: 0.9980 chunk 98 optimal weight: 3.9990 chunk 125 optimal weight: 0.9980 chunk 97 optimal weight: 0.7980 chunk 144 optimal weight: 1.9990 chunk 96 optimal weight: 0.9990 chunk 171 optimal weight: 6.9990 chunk 107 optimal weight: 0.6980 chunk 104 optimal weight: 0.8980 chunk 79 optimal weight: 0.9990 chunk 106 optimal weight: 1.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 815 HIS O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 350 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.2474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 15195 Z= 0.184 Angle : 0.604 12.666 20494 Z= 0.299 Chirality : 0.041 0.310 2221 Planarity : 0.004 0.060 2616 Dihedral : 4.770 105.755 1964 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.69 % Favored : 97.26 % Rotamer: Outliers : 2.75 % Allowed : 27.93 % Favored : 69.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.17 (0.20), residues: 1787 helix: 1.68 (0.18), residues: 899 sheet: 0.22 (0.56), residues: 91 loop : -0.15 (0.23), residues: 797 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP O 236 HIS 0.009 0.001 HIS O 330 PHE 0.032 0.001 PHE P 351 TYR 0.028 0.001 TYR O 281 ARG 0.008 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 189 time to evaluate : 1.832 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.8802 (tm-30) REVERT: K 911 GLU cc_start: 0.8760 (OUTLIER) cc_final: 0.8521 (pp20) REVERT: L 220 GLU cc_start: 0.8436 (tm-30) cc_final: 0.7737 (tm-30) REVERT: M 267 GLN cc_start: 0.9157 (OUTLIER) cc_final: 0.8725 (mp10) REVERT: M 277 GLN cc_start: 0.9175 (mt0) cc_final: 0.8878 (mm-40) REVERT: M 280 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8055 (tp30) REVERT: M 308 GLU cc_start: 0.8989 (pt0) cc_final: 0.8706 (pp20) REVERT: M 361 ASP cc_start: 0.9195 (OUTLIER) cc_final: 0.8716 (m-30) REVERT: M 376 ASP cc_start: 0.8871 (OUTLIER) cc_final: 0.8469 (p0) REVERT: N 122 LYS cc_start: 0.9203 (pttt) cc_final: 0.8913 (ptpp) REVERT: N 501 LYS cc_start: 0.8930 (tptt) cc_final: 0.8628 (tptt) REVERT: N 515 GLN cc_start: 0.8653 (mp-120) cc_final: 0.8235 (tm-30) REVERT: O 300 ARG cc_start: 0.6446 (OUTLIER) cc_final: 0.5601 (mpt180) outliers start: 46 outliers final: 24 residues processed: 219 average time/residue: 1.1345 time to fit residues: 279.2016 Evaluate side-chains 215 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 184 time to evaluate : 1.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 1033 LEU Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 331 ASN Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 288 TYR Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 300 ARG Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 301 TRP Chi-restraints excluded: chain E residue 3 THR Chi-restraints excluded: chain E residue 4 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 68 optimal weight: 4.9990 chunk 102 optimal weight: 2.9990 chunk 51 optimal weight: 0.7980 chunk 33 optimal weight: 3.9990 chunk 109 optimal weight: 1.9990 chunk 116 optimal weight: 10.0000 chunk 84 optimal weight: 0.8980 chunk 15 optimal weight: 1.9990 chunk 134 optimal weight: 2.9990 chunk 156 optimal weight: 0.0980 chunk 164 optimal weight: 20.0000 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.2597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 15195 Z= 0.205 Angle : 0.621 12.169 20494 Z= 0.304 Chirality : 0.042 0.314 2221 Planarity : 0.004 0.065 2616 Dihedral : 4.141 49.049 1962 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 11.15 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.52 % Favored : 97.43 % Rotamer: Outliers : 2.75 % Allowed : 27.99 % Favored : 69.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 1.15 (0.20), residues: 1787 helix: 1.66 (0.18), residues: 899 sheet: 0.23 (0.55), residues: 92 loop : -0.15 (0.23), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 236 HIS 0.011 0.001 HIS O 369 PHE 0.025 0.001 PHE P 351 TYR 0.031 0.001 TYR O 281 ARG 0.008 0.000 ARG N 369 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 193 time to evaluate : 1.991 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9268 (OUTLIER) cc_final: 0.8814 (tm-30) REVERT: K 911 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8517 (pp20) REVERT: L 220 GLU cc_start: 0.8469 (tm-30) cc_final: 0.7634 (tm-30) REVERT: M 267 GLN cc_start: 0.9113 (OUTLIER) cc_final: 0.8667 (mp10) REVERT: M 277 GLN cc_start: 0.9145 (mt0) cc_final: 0.8794 (mm-40) REVERT: M 280 GLU cc_start: 0.8835 (OUTLIER) cc_final: 0.8040 (tp30) REVERT: M 308 GLU cc_start: 0.9003 (pt0) cc_final: 0.8691 (pp20) REVERT: M 361 ASP cc_start: 0.9192 (OUTLIER) cc_final: 0.8721 (m-30) REVERT: M 376 ASP cc_start: 0.8879 (OUTLIER) cc_final: 0.8471 (p0) REVERT: N 122 LYS cc_start: 0.9209 (pttt) cc_final: 0.8924 (ptpp) REVERT: N 501 LYS cc_start: 0.8958 (tptt) cc_final: 0.8664 (tptt) REVERT: N 515 GLN cc_start: 0.8664 (mp-120) cc_final: 0.8247 (tm-30) REVERT: O 300 ARG cc_start: 0.6536 (OUTLIER) cc_final: 0.5625 (mpt180) REVERT: P 319 LEU cc_start: 0.8494 (pp) cc_final: 0.8254 (pp) REVERT: P 321 LYS cc_start: 0.9010 (ptpt) cc_final: 0.8711 (pttt) outliers start: 46 outliers final: 27 residues processed: 222 average time/residue: 1.1165 time to fit residues: 276.9283 Evaluate side-chains 215 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 181 time to evaluate : 1.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 857 HIS Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 1033 LEU Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain M residue 267 GLN Chi-restraints excluded: chain M residue 274 SER Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 341 LEU Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 331 ASN Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 288 TYR Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 300 ARG Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain E residue 3 THR Chi-restraints excluded: chain E residue 4 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 149 optimal weight: 20.0000 chunk 159 optimal weight: 0.7980 chunk 164 optimal weight: 20.0000 chunk 96 optimal weight: 0.9980 chunk 69 optimal weight: 5.9990 chunk 125 optimal weight: 1.9990 chunk 49 optimal weight: 2.9990 chunk 144 optimal weight: 0.3980 chunk 151 optimal weight: 6.9990 chunk 104 optimal weight: 0.9990 chunk 169 optimal weight: 9.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: O 295 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.2654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 15195 Z= 0.200 Angle : 0.627 11.978 20494 Z= 0.310 Chirality : 0.041 0.322 2221 Planarity : 0.004 0.069 2616 Dihedral : 4.122 48.449 1962 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.63 % Favored : 97.31 % Rotamer: Outliers : 2.51 % Allowed : 28.35 % Favored : 69.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % 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: 1.16 (0.20), residues: 1787 helix: 1.64 (0.18), residues: 899 sheet: 0.24 (0.55), residues: 92 loop : -0.10 (0.23), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP O 236 HIS 0.010 0.001 HIS O 369 PHE 0.024 0.001 PHE P 351 TYR 0.033 0.001 TYR O 281 ARG 0.009 0.000 ARG N 132 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 182 time to evaluate : 1.954 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8832 (tm-30) REVERT: K 911 GLU cc_start: 0.8741 (OUTLIER) cc_final: 0.8498 (pp20) REVERT: L 220 GLU cc_start: 0.8472 (tm-30) cc_final: 0.7764 (tm-30) REVERT: M 280 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8000 (tp30) REVERT: M 308 GLU cc_start: 0.9004 (pt0) cc_final: 0.8690 (pp20) REVERT: M 361 ASP cc_start: 0.9192 (OUTLIER) cc_final: 0.8718 (m-30) REVERT: M 376 ASP cc_start: 0.8884 (OUTLIER) cc_final: 0.8480 (p0) REVERT: N 122 LYS cc_start: 0.9214 (pttt) cc_final: 0.8928 (ptpp) REVERT: N 501 LYS cc_start: 0.8960 (tptt) cc_final: 0.8668 (tptt) REVERT: N 515 GLN cc_start: 0.8683 (mp-120) cc_final: 0.8267 (tm-30) REVERT: O 295 ASN cc_start: 0.7698 (OUTLIER) cc_final: 0.6666 (t0) REVERT: O 348 ASP cc_start: 0.6920 (OUTLIER) cc_final: 0.6713 (m-30) REVERT: P 319 LEU cc_start: 0.8445 (pp) cc_final: 0.8045 (pp) REVERT: P 321 LYS cc_start: 0.9001 (ptpt) cc_final: 0.8718 (pttt) outliers start: 42 outliers final: 29 residues processed: 209 average time/residue: 1.0928 time to fit residues: 255.7709 Evaluate side-chains 212 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 176 time to evaluate : 1.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 857 HIS Chi-restraints excluded: chain K residue 879 ILE Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 1033 LEU Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 341 LEU Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 331 ASN Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain O residue 235 ASP Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 288 TYR Chi-restraints excluded: chain O residue 295 ASN Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 348 ASP Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 301 TRP Chi-restraints excluded: chain E residue 3 THR Chi-restraints excluded: chain E residue 4 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 103 optimal weight: 2.9990 chunk 80 optimal weight: 1.9990 chunk 117 optimal weight: 0.0670 chunk 177 optimal weight: 3.9990 chunk 163 optimal weight: 6.9990 chunk 141 optimal weight: 3.9990 chunk 14 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 86 optimal weight: 1.9990 chunk 112 optimal weight: 1.9990 chunk 150 optimal weight: 9.9990 overall best weight: 1.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 350 GLN ** P 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.2688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.120 15195 Z= 0.260 Angle : 0.822 59.200 20494 Z= 0.452 Chirality : 0.044 0.538 2221 Planarity : 0.004 0.070 2616 Dihedral : 4.122 48.665 1962 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 12.57 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.69 % Favored : 97.26 % Rotamer: Outliers : 2.45 % Allowed : 28.59 % Favored : 68.96 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 5.63 % 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: 1.14 (0.20), residues: 1787 helix: 1.62 (0.18), residues: 899 sheet: 0.25 (0.55), residues: 92 loop : -0.11 (0.23), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP O 236 HIS 0.010 0.001 HIS O 369 PHE 0.022 0.001 PHE P 351 TYR 0.029 0.001 TYR O 281 ARG 0.007 0.000 ARG N 132 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3574 Ramachandran restraints generated. 1787 Oldfield, 0 Emsley, 1787 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 176 time to evaluate : 2.000 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 816 GLU cc_start: 0.9280 (OUTLIER) cc_final: 0.8834 (tm-30) REVERT: K 911 GLU cc_start: 0.8742 (OUTLIER) cc_final: 0.8499 (pp20) REVERT: L 220 GLU cc_start: 0.8472 (tm-30) cc_final: 0.7766 (tm-30) REVERT: M 280 GLU cc_start: 0.8833 (OUTLIER) cc_final: 0.7981 (tp30) REVERT: M 308 GLU cc_start: 0.9005 (pt0) cc_final: 0.8691 (pp20) REVERT: M 361 ASP cc_start: 0.9191 (OUTLIER) cc_final: 0.8719 (m-30) REVERT: M 376 ASP cc_start: 0.8888 (OUTLIER) cc_final: 0.8482 (p0) REVERT: N 122 LYS cc_start: 0.9215 (pttt) cc_final: 0.8929 (ptpp) REVERT: N 501 LYS cc_start: 0.8962 (tptt) cc_final: 0.8663 (tptt) REVERT: N 515 GLN cc_start: 0.8684 (mp-120) cc_final: 0.8269 (tm-30) REVERT: O 300 ARG cc_start: 0.6556 (OUTLIER) cc_final: 0.5667 (mpt180) REVERT: O 348 ASP cc_start: 0.6925 (OUTLIER) cc_final: 0.6719 (m-30) REVERT: P 319 LEU cc_start: 0.8464 (pp) cc_final: 0.8001 (pp) REVERT: P 321 LYS cc_start: 0.9001 (ptpt) cc_final: 0.8715 (pttt) outliers start: 41 outliers final: 31 residues processed: 204 average time/residue: 1.0928 time to fit residues: 250.7355 Evaluate side-chains 213 residues out of total 1672 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 175 time to evaluate : 1.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 772 ASP Chi-restraints excluded: chain K residue 801 ASN Chi-restraints excluded: chain K residue 816 GLU Chi-restraints excluded: chain K residue 828 ILE Chi-restraints excluded: chain K residue 857 HIS Chi-restraints excluded: chain K residue 886 HIS Chi-restraints excluded: chain K residue 911 GLU Chi-restraints excluded: chain K residue 915 VAL Chi-restraints excluded: chain K residue 1033 LEU Chi-restraints excluded: chain K residue 1191 LEU Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain M residue 280 GLU Chi-restraints excluded: chain M residue 287 LEU Chi-restraints excluded: chain M residue 297 LEU Chi-restraints excluded: chain M residue 341 LEU Chi-restraints excluded: chain M residue 361 ASP Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 376 ASP Chi-restraints excluded: chain N residue 110 VAL Chi-restraints excluded: chain N residue 312 ILE Chi-restraints excluded: chain N residue 331 ASN Chi-restraints excluded: chain N residue 382 THR Chi-restraints excluded: chain N residue 396 THR Chi-restraints excluded: chain N residue 429 SER Chi-restraints excluded: chain N residue 566 LEU Chi-restraints excluded: chain O residue 235 ASP Chi-restraints excluded: chain O residue 270 GLU Chi-restraints excluded: chain O residue 282 CYS Chi-restraints excluded: chain O residue 288 TYR Chi-restraints excluded: chain O residue 299 TYR Chi-restraints excluded: chain O residue 300 ARG Chi-restraints excluded: chain O residue 326 TYR Chi-restraints excluded: chain O residue 348 ASP Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain P residue 301 TRP Chi-restraints excluded: chain P residue 350 GLN Chi-restraints excluded: chain E residue 3 THR Chi-restraints excluded: chain E residue 4 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 43 optimal weight: 0.9990 chunk 130 optimal weight: 0.9980 chunk 20 optimal weight: 0.9980 chunk 39 optimal weight: 0.9990 chunk 141 optimal weight: 0.9980 chunk 59 optimal weight: 0.0270 chunk 145 optimal weight: 3.9990 chunk 17 optimal weight: 5.9990 chunk 26 optimal weight: 0.0970 chunk 124 optimal weight: 5.9990 chunk 8 optimal weight: 0.2980 overall best weight: 0.4836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.089704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2966 r_free = 0.2966 target = 0.059862 restraints weight = 35128.527| |-----------------------------------------------------------------------------| r_work (start): 0.2939 rms_B_bonded: 3.09 r_work: 0.2773 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.2683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.205 15195 Z= 0.286 Angle : 0.968 59.196 20494 Z= 0.552 Chirality : 0.042 0.316 2221 Planarity : 0.004 0.070 2616 Dihedral : 4.134 48.716 1962 Min Nonbonded Distance : 1.804 Molprobity Statistics. All-atom Clashscore : 13.75 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.69 % Favored : 97.26 % Rotamer: Outliers : 2.57 % Allowed : 28.53 % Favored : 68.90 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 5.63 % 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: 1.15 (0.20), residues: 1787 helix: 1.62 (0.18), residues: 899 sheet: 0.25 (0.55), residues: 92 loop : -0.11 (0.23), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP O 236 HIS 0.009 0.001 HIS O 369 PHE 0.021 0.001 PHE P 351 TYR 0.026 0.001 TYR O 281 ARG 0.005 0.000 ARG N 369 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5334.34 seconds wall clock time: 96 minutes 14.95 seconds (5774.95 seconds total)