Starting phenix.real_space_refine on Wed Feb 12 15:24:27 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.cif Found real_map, /net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.map" model { file = "/net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7f4u_31454/02_2025/7f4u_31454.cif" } resolution = 4.2 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= 0.001 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 34 5.16 5 C 5059 2.51 5 N 1476 2.21 5 O 1510 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 56 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 8079 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 3416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3416 Classifications: {'peptide': 440} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 24, 'TRANS': 415} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 3298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 514, 3298 Classifications: {'peptide': 514} Incomplete info: {'truncation_to_alanine': 232} Link IDs: {'PTRANS': 12, 'TRANS': 501} Chain breaks: 6 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 760 Unresolved non-hydrogen angles: 992 Unresolved non-hydrogen dihedrals: 600 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 10, 'HIS:plan': 6, 'ASN:plan1': 5, 'TYR:plan': 4, 'UNK:plan-1': 50, 'TRP:plan': 4, 'ASP:plan': 14, 'PHE:plan': 7, 'GLU:plan': 20, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 403 Chain: "B" Number of atoms: 880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 880 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 176} Link IDs: {'TRANS': 175} Chain breaks: 3 Unresolved non-hydrogen bonds: 352 Unresolved non-hydrogen angles: 528 Unresolved non-hydrogen dihedrals: 176 Planarities with less than four sites: {'UNK:plan-1': 176} Unresolved non-hydrogen planarities: 176 Chain: "C" Number of atoms: 485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 485 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'TRANS': 96} Chain breaks: 5 Unresolved non-hydrogen bonds: 194 Unresolved non-hydrogen angles: 291 Unresolved non-hydrogen dihedrals: 97 Planarities with less than four sites: {'UNK:plan-1': 97} Unresolved non-hydrogen planarities: 97 Time building chain proxies: 5.02, per 1000 atoms: 0.62 Number of scatterers: 8079 At special positions: 0 Unit cell: (78.11, 121.98, 189.39, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 34 16.00 O 1510 8.00 N 1476 7.00 C 5059 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.55 Conformation dependent library (CDL) restraints added in 836.0 milliseconds 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2364 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 0 sheets defined 105.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.89 Creating SS restraints... Processing helix chain 'A' and resid 7 through 21 Processing helix chain 'A' and resid 24 through 38 Processing helix chain 'A' and resid 48 through 56 Processing helix chain 'A' and resid 58 through 68 Processing helix chain 'A' and resid 73 through 78 removed outlier: 3.957A pdb=" N LEU A 78 " --> pdb=" O TRP A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 93 removed outlier: 3.564A pdb=" N PHE A 91 " --> pdb=" O TRP A 87 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU A 93 " --> pdb=" O SER A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 96 through 110 removed outlier: 4.442A pdb=" N PHE A 100 " --> pdb=" O ALA A 96 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU A 101 " --> pdb=" O ASP A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 116 through 130 removed outlier: 3.602A pdb=" N GLU A 130 " --> pdb=" O ARG A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 140 removed outlier: 4.423A pdb=" N GLN A 140 " --> pdb=" O MET A 137 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 167 removed outlier: 6.424A pdb=" N VAL A 160 " --> pdb=" O LEU A 156 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N VAL A 161 " --> pdb=" O LEU A 157 " (cutoff:3.500A) Proline residue: A 164 - end of helix removed outlier: 3.968A pdb=" N LEU A 167 " --> pdb=" O LEU A 163 " (cutoff:3.500A) Processing helix chain 'A' and resid 169 through 176 Processing helix chain 'A' and resid 183 through 203 removed outlier: 4.074A pdb=" N LEU A 203 " --> pdb=" O VAL A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 225 removed outlier: 3.560A pdb=" N LYS A 220 " --> pdb=" O GLN A 216 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 243 Proline residue: A 236 - end of helix removed outlier: 4.323A pdb=" N GLN A 243 " --> pdb=" O ALA A 239 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 258 removed outlier: 3.506A pdb=" N GLN A 258 " --> pdb=" O ARG A 254 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 274 Processing helix chain 'A' and resid 277 through 286 removed outlier: 3.966A pdb=" N GLY A 286 " --> pdb=" O SER A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 306 Processing helix chain 'A' and resid 313 through 326 Processing helix chain 'A' and resid 331 through 349 Processing helix chain 'A' and resid 353 through 370 removed outlier: 4.440A pdb=" N GLN A 370 " --> pdb=" O ILE A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 378 through 395 removed outlier: 4.072A pdb=" N CYS A 393 " --> pdb=" O ALA A 389 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU A 395 " --> pdb=" O VAL A 391 " (cutoff:3.500A) Processing helix chain 'A' and resid 399 through 416 removed outlier: 4.053A pdb=" N ARG A 403 " --> pdb=" O LEU A 399 " (cutoff:3.500A) Processing helix chain 'A' and resid 421 through 430 removed outlier: 3.544A pdb=" N LYS A 425 " --> pdb=" O GLY A 421 " (cutoff:3.500A) Processing helix chain 'A' and resid 442 through 449 Processing helix chain 'B' and resid 167 through 185 Processing helix chain 'B' and resid 193 through 197 Processing helix chain 'B' and resid 198 through 208 removed outlier: 3.813A pdb=" N UNK B 202 " --> pdb=" O UNK B 198 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N UNK B 208 " --> pdb=" O UNK B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 222 removed outlier: 3.536A pdb=" N UNK B 216 " --> pdb=" O UNK B 213 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N UNK B 217 " --> pdb=" O UNK B 214 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N UNK B 222 " --> pdb=" O UNK B 219 " (cutoff:3.500A) Processing helix chain 'B' and resid 234 through 261 removed outlier: 4.687A pdb=" N ASP B 249 " --> pdb=" O PHE B 245 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N GLU B 250 " --> pdb=" O ILE B 246 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLN B 251 " --> pdb=" O MET B 247 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 280 removed outlier: 3.998A pdb=" N ALA B 269 " --> pdb=" O GLU B 265 " (cutoff:3.500A) Processing helix chain 'B' and resid 288 through 301 Processing helix chain 'B' and resid 302 through 305 Processing helix chain 'B' and resid 309 through 325 removed outlier: 3.525A pdb=" N LEU B 318 " --> pdb=" O VAL B 314 " (cutoff:3.500A) Processing helix chain 'B' and resid 331 through 341 removed outlier: 3.819A pdb=" N ALA B 335 " --> pdb=" O PRO B 331 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL B 337 " --> pdb=" O LEU B 333 " (cutoff:3.500A) Processing helix chain 'B' and resid 348 through 359 Processing helix chain 'B' and resid 368 through 385 removed outlier: 3.602A pdb=" N ASP B 372 " --> pdb=" O LYS B 368 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B 381 " --> pdb=" O SER B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 385 through 390 removed outlier: 3.797A pdb=" N ASN B 390 " --> pdb=" O PRO B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 396 through 411 removed outlier: 3.674A pdb=" N THR B 400 " --> pdb=" O GLY B 396 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU B 411 " --> pdb=" O TYR B 407 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 420 Processing helix chain 'B' and resid 421 through 436 removed outlier: 3.864A pdb=" N GLN B 434 " --> pdb=" O LYS B 430 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU B 436 " --> pdb=" O LEU B 432 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 3.987A pdb=" N LEU B 487 " --> pdb=" O ARG B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 501 through 515 removed outlier: 3.537A pdb=" N LEU B 511 " --> pdb=" O HIS B 507 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N SER B 515 " --> pdb=" O LEU B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 518 through 535 removed outlier: 3.697A pdb=" N ALA B 522 " --> pdb=" O TYR B 518 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLY B 535 " --> pdb=" O THR B 531 " (cutoff:3.500A) Processing helix chain 'B' and resid 549 through 568 Processing helix chain 'B' and resid 617 through 641 Processing helix chain 'B' and resid 643 through 647 removed outlier: 3.760A pdb=" N CYS B 646 " --> pdb=" O LYS B 643 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU B 647 " --> pdb=" O ASP B 644 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 643 through 647' Processing helix chain 'B' and resid 648 through 660 removed outlier: 3.657A pdb=" N ALA B 652 " --> pdb=" O LEU B 648 " (cutoff:3.500A) Proline residue: B 655 - end of helix Processing helix chain 'B' and resid 665 through 683 Processing helix chain 'B' and resid 687 through 693 removed outlier: 3.642A pdb=" N ILE B 691 " --> pdb=" O LEU B 687 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN B 692 " --> pdb=" O GLN B 688 " (cutoff:3.500A) Processing helix chain 'B' and resid 695 through 708 Processing helix chain 'B' and resid 715 through 723 removed outlier: 4.281A pdb=" N LEU B 719 " --> pdb=" O THR B 715 " (cutoff:3.500A) Processing helix chain 'B' and resid 727 through 729 No H-bonds generated for 'chain 'B' and resid 727 through 729' Processing helix chain 'B' and resid 730 through 748 removed outlier: 5.027A pdb=" N ASP B 736 " --> pdb=" O PRO B 732 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N VAL B 737 " --> pdb=" O LEU B 733 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LEU B 745 " --> pdb=" O VAL B 741 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASP B 746 " --> pdb=" O LEU B 742 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N PHE B 748 " --> pdb=" O THR B 744 " (cutoff:3.500A) Processing helix chain 'B' and resid 751 through 771 removed outlier: 3.736A pdb=" N VAL B 757 " --> pdb=" O ALA B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 858 through 873 Processing helix chain 'B' and resid 878 through 892 removed outlier: 4.064A pdb=" N UNK B 882 " --> pdb=" O UNK B 878 " (cutoff:3.500A) Processing helix chain 'B' and resid 898 through 915 Processing helix chain 'B' and resid 924 through 935 Processing helix chain 'B' and resid 939 through 954 Processing helix chain 'B' and resid 978 through 991 removed outlier: 4.492A pdb=" N UNK B 990 " --> pdb=" O UNK B 986 " (cutoff:3.500A) Processing helix chain 'B' and resid 995 through 1003 removed outlier: 3.800A pdb=" N UNK B 999 " --> pdb=" O UNK B 995 " (cutoff:3.500A) Processing helix chain 'B' and resid 1022 through 1028 Processing helix chain 'B' and resid 1046 through 1051 removed outlier: 3.510A pdb=" N UNK B1051 " --> pdb=" O UNK B1047 " (cutoff:3.500A) Processing helix chain 'B' and resid 1059 through 1067 Processing helix chain 'B' and resid 1068 through 1070 No H-bonds generated for 'chain 'B' and resid 1068 through 1070' Processing helix chain 'C' and resid 42 through 48 removed outlier: 4.769A pdb=" N UNK C 47 " --> pdb=" O UNK C 43 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N UNK C 48 " --> pdb=" O UNK C 44 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 76 removed outlier: 4.543A pdb=" N UNK C 76 " --> pdb=" O UNK C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 96 through 111 Processing helix chain 'C' and resid 122 through 131 Processing helix chain 'C' and resid 144 through 163 Processing helix chain 'C' and resid 177 through 188 removed outlier: 4.750A pdb=" N UNK C 186 " --> pdb=" O UNK C 182 " (cutoff:3.500A) 596 hydrogen bonds defined for protein. 1764 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: 2.29 Time building geometry restraints manager: 2.87 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2841 1.34 - 1.46: 1508 1.46 - 1.58: 3756 1.58 - 1.69: 0 1.69 - 1.81: 54 Bond restraints: 8159 Sorted by residual: bond pdb=" N ASP B 540 " pdb=" CA ASP B 540 " ideal model delta sigma weight residual 1.455 1.482 -0.027 1.21e-02 6.83e+03 5.07e+00 bond pdb=" N GLU B 539 " pdb=" CA GLU B 539 " ideal model delta sigma weight residual 1.457 1.482 -0.025 1.29e-02 6.01e+03 3.65e+00 bond pdb=" CA ASP B 540 " pdb=" CB ASP B 540 " ideal model delta sigma weight residual 1.533 1.509 0.024 1.72e-02 3.38e+03 1.95e+00 bond pdb=" CA VAL B 306 " pdb=" CB VAL B 306 " ideal model delta sigma weight residual 1.540 1.521 0.019 1.36e-02 5.41e+03 1.95e+00 bond pdb=" C PRO A 400 " pdb=" N PRO A 401 " ideal model delta sigma weight residual 1.334 1.366 -0.032 2.34e-02 1.83e+03 1.91e+00 ... (remaining 8154 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.88: 10675 1.88 - 3.75: 387 3.75 - 5.63: 63 5.63 - 7.51: 17 7.51 - 9.38: 4 Bond angle restraints: 11146 Sorted by residual: angle pdb=" N PRO B 331 " pdb=" CA PRO B 331 " pdb=" CB PRO B 331 " ideal model delta sigma weight residual 103.46 110.27 -6.81 9.30e-01 1.16e+00 5.36e+01 angle pdb=" N PRO B 302 " pdb=" CA PRO B 302 " pdb=" CB PRO B 302 " ideal model delta sigma weight residual 103.51 110.24 -6.73 9.60e-01 1.09e+00 4.91e+01 angle pdb=" N PRO B 345 " pdb=" CA PRO B 345 " pdb=" CB PRO B 345 " ideal model delta sigma weight residual 103.25 110.49 -7.24 1.05e+00 9.07e-01 4.75e+01 angle pdb=" N PRO B 262 " pdb=" CA PRO B 262 " pdb=" CB PRO B 262 " ideal model delta sigma weight residual 103.25 110.23 -6.98 1.05e+00 9.07e-01 4.42e+01 angle pdb=" N PRO B 732 " pdb=" CA PRO B 732 " pdb=" CB PRO B 732 " ideal model delta sigma weight residual 103.39 110.17 -6.78 1.08e+00 8.57e-01 3.94e+01 ... (remaining 11141 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 4521 17.95 - 35.90: 343 35.90 - 53.85: 56 53.85 - 71.80: 16 71.80 - 89.75: 6 Dihedral angle restraints: 4942 sinusoidal: 1355 harmonic: 3587 Sorted by residual: dihedral pdb=" CA VAL B 364 " pdb=" C VAL B 364 " pdb=" N VAL B 365 " pdb=" CA VAL B 365 " ideal model delta harmonic sigma weight residual 180.00 145.58 34.42 0 5.00e+00 4.00e-02 4.74e+01 dihedral pdb=" CA PHE A 180 " pdb=" C PHE A 180 " pdb=" N PRO A 181 " pdb=" CA PRO A 181 " ideal model delta harmonic sigma weight residual 180.00 145.60 34.40 0 5.00e+00 4.00e-02 4.73e+01 dihedral pdb=" CA LYS B 281 " pdb=" C LYS B 281 " pdb=" N LYS B 282 " pdb=" CA LYS B 282 " ideal model delta harmonic sigma weight residual 180.00 150.13 29.87 0 5.00e+00 4.00e-02 3.57e+01 ... (remaining 4939 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 1136 0.051 - 0.101: 247 0.101 - 0.152: 24 0.152 - 0.203: 0 0.203 - 0.254: 6 Chirality restraints: 1413 Sorted by residual: chirality pdb=" CA PRO B 331 " pdb=" N PRO B 331 " pdb=" C PRO B 331 " pdb=" CB PRO B 331 " both_signs ideal model delta sigma weight residual False 2.72 2.46 0.25 2.00e-01 2.50e+01 1.61e+00 chirality pdb=" CA PRO B 302 " pdb=" N PRO B 302 " pdb=" C PRO B 302 " pdb=" CB PRO B 302 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.25 2.00e-01 2.50e+01 1.59e+00 chirality pdb=" CA PRO B 772 " pdb=" N PRO B 772 " pdb=" C PRO B 772 " pdb=" CB PRO B 772 " both_signs ideal model delta sigma weight residual False 2.72 2.48 0.24 2.00e-01 2.50e+01 1.45e+00 ... (remaining 1410 not shown) Planarity restraints: 1469 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE A 180 " 0.064 5.00e-02 4.00e+02 9.64e-02 1.49e+01 pdb=" N PRO A 181 " -0.167 5.00e-02 4.00e+02 pdb=" CA PRO A 181 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO A 181 " 0.053 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B 385 " -0.041 5.00e-02 4.00e+02 6.18e-02 6.11e+00 pdb=" N PRO B 386 " 0.107 5.00e-02 4.00e+02 pdb=" CA PRO B 386 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO B 386 " -0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 400 " -0.033 5.00e-02 4.00e+02 4.99e-02 3.99e+00 pdb=" N PRO A 401 " 0.086 5.00e-02 4.00e+02 pdb=" CA PRO A 401 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO A 401 " -0.028 5.00e-02 4.00e+02 ... (remaining 1466 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 133 2.65 - 3.21: 8929 3.21 - 3.77: 12493 3.77 - 4.34: 15878 4.34 - 4.90: 23816 Nonbonded interactions: 61249 Sorted by model distance: nonbonded pdb=" O SER A 346 " pdb=" ND1 HIS A 351 " model vdw 2.087 3.120 nonbonded pdb=" O GLU B 568 " pdb=" NZ LYS B 659 " model vdw 2.135 3.120 nonbonded pdb=" O VAL A 199 " pdb=" OG SER A 202 " model vdw 2.174 3.040 nonbonded pdb=" O LEU A 133 " pdb=" N VAL A 135 " model vdw 2.201 3.120 nonbonded pdb=" O ARG A 358 " pdb=" OG SER A 361 " model vdw 2.214 3.040 ... (remaining 61244 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 7.250 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: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 23.390 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6152 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 8159 Z= 0.245 Angle : 0.874 9.382 11146 Z= 0.493 Chirality : 0.042 0.254 1413 Planarity : 0.005 0.096 1469 Dihedral : 14.593 89.746 2578 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 18.07 Ramachandran Plot: Outliers : 0.56 % Allowed : 14.38 % Favored : 85.06 % Rotamer: Outliers : 0.00 % Allowed : 6.17 % Favored : 93.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -5.17 (0.21), residues: 890 helix: -2.52 (0.17), residues: 613 sheet: None (None), residues: 0 loop : -5.38 (0.23), residues: 277 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 343 HIS 0.007 0.001 HIS A 351 PHE 0.019 0.001 PHE A 297 TYR 0.021 0.002 TYR B 498 ARG 0.007 0.001 ARG A 170 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 269 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 269 time to evaluate : 0.758 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 12 VAL cc_start: 0.7831 (t) cc_final: 0.7583 (t) REVERT: A 107 ILE cc_start: 0.6438 (pt) cc_final: 0.6070 (pt) REVERT: A 118 MET cc_start: 0.3965 (tpt) cc_final: 0.3653 (tpt) REVERT: A 128 LEU cc_start: 0.6937 (mt) cc_final: 0.6434 (mt) REVERT: A 151 LEU cc_start: 0.6727 (tp) cc_final: 0.6315 (tp) REVERT: A 253 TRP cc_start: 0.6033 (m-10) cc_final: 0.5779 (m-10) REVERT: A 291 LYS cc_start: 0.6069 (ttmt) cc_final: 0.5771 (ttmt) REVERT: A 292 ASN cc_start: 0.7909 (t0) cc_final: 0.7653 (t0) REVERT: A 331 LEU cc_start: 0.7969 (tp) cc_final: 0.7701 (tt) REVERT: A 334 GLN cc_start: 0.5620 (tm-30) cc_final: 0.5203 (tm-30) REVERT: A 337 LYS cc_start: 0.7167 (mtmm) cc_final: 0.6882 (ttmm) REVERT: B 354 VAL cc_start: 0.7453 (p) cc_final: 0.6217 (p) REVERT: B 380 SER cc_start: 0.7769 (m) cc_final: 0.7294 (p) REVERT: B 389 MET cc_start: 0.5060 (mtp) cc_final: 0.4819 (mtp) REVERT: B 422 VAL cc_start: 0.7892 (t) cc_final: 0.7685 (p) REVERT: B 427 ARG cc_start: 0.7217 (mmm160) cc_final: 0.7001 (mmm160) REVERT: B 524 MET cc_start: 0.6972 (ttm) cc_final: 0.6608 (ttm) REVERT: B 525 ILE cc_start: 0.8146 (mm) cc_final: 0.7924 (mm) REVERT: B 564 TYR cc_start: 0.5304 (m-10) cc_final: 0.5055 (m-10) REVERT: B 691 ILE cc_start: 0.8153 (mm) cc_final: 0.7921 (mt) outliers start: 0 outliers final: 0 residues processed: 269 average time/residue: 0.2343 time to fit residues: 81.4070 Evaluate side-chains 244 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 244 time to evaluate : 0.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 102 optimal weight: 2.9990 chunk 91 optimal weight: 0.8980 chunk 50 optimal weight: 0.7980 chunk 31 optimal weight: 0.7980 chunk 61 optimal weight: 0.9980 chunk 48 optimal weight: 1.9990 chunk 94 optimal weight: 1.9990 chunk 36 optimal weight: 0.0870 chunk 57 optimal weight: 0.9980 chunk 70 optimal weight: 0.0470 chunk 109 optimal weight: 4.9990 overall best weight: 0.5256 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 GLN A 228 GLN A 258 GLN ** A 287 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 427 GLN B 352 ASN B 434 GLN B 513 HIS B 626 GLN B 663 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4027 r_free = 0.4027 target = 0.130543 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.105278 restraints weight = 21740.618| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.107914 restraints weight = 15594.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.109937 restraints weight = 11960.518| |-----------------------------------------------------------------------------| r_work (final): 0.3728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7285 moved from start: 0.2211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8159 Z= 0.219 Angle : 0.772 10.828 11146 Z= 0.381 Chirality : 0.039 0.200 1413 Planarity : 0.006 0.096 1469 Dihedral : 5.480 32.919 1264 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 13.03 Ramachandran Plot: Outliers : 0.34 % Allowed : 12.02 % Favored : 87.64 % Rotamer: Outliers : 0.17 % Allowed : 6.00 % Favored : 93.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -3.01 (0.25), residues: 890 helix: -0.78 (0.19), residues: 619 sheet: None (None), residues: 0 loop : -4.91 (0.29), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 343 HIS 0.006 0.001 HIS A 351 PHE 0.025 0.002 PHE B 417 TYR 0.023 0.002 TYR B 498 ARG 0.005 0.001 ARG A 69 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 255 time to evaluate : 0.765 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8548 (mmt-90) cc_final: 0.8162 (mmt180) REVERT: A 14 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7978 (mm-30) REVERT: A 27 HIS cc_start: 0.8478 (m90) cc_final: 0.8261 (m90) REVERT: A 52 GLU cc_start: 0.8431 (pt0) cc_final: 0.7783 (pp20) REVERT: A 84 GLU cc_start: 0.8603 (pm20) cc_final: 0.8232 (pm20) REVERT: A 104 MET cc_start: 0.8534 (mmm) cc_final: 0.8039 (mmm) REVERT: A 108 GLU cc_start: 0.8384 (pt0) cc_final: 0.8015 (pt0) REVERT: A 120 MET cc_start: 0.8549 (mtm) cc_final: 0.8288 (ptp) REVERT: A 186 ARG cc_start: 0.8251 (ttp80) cc_final: 0.7924 (ttp80) REVERT: A 190 GLU cc_start: 0.8249 (tt0) cc_final: 0.7467 (tt0) REVERT: A 252 CYS cc_start: 0.8515 (t) cc_final: 0.8278 (p) REVERT: A 256 VAL cc_start: 0.8806 (m) cc_final: 0.8525 (p) REVERT: A 261 ASP cc_start: 0.7843 (m-30) cc_final: 0.7637 (m-30) REVERT: A 265 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7355 (tm-30) REVERT: A 268 LEU cc_start: 0.7756 (mt) cc_final: 0.7552 (mt) REVERT: A 273 GLU cc_start: 0.8080 (tm-30) cc_final: 0.7879 (tm-30) REVERT: A 293 LYS cc_start: 0.7762 (tttp) cc_final: 0.7472 (tttp) REVERT: A 297 PHE cc_start: 0.7342 (m-80) cc_final: 0.6975 (m-80) REVERT: A 305 PHE cc_start: 0.6847 (m-10) cc_final: 0.6574 (m-10) REVERT: A 319 LEU cc_start: 0.8661 (tt) cc_final: 0.8261 (tt) REVERT: A 357 GLN cc_start: 0.8633 (mm-40) cc_final: 0.7955 (mm-40) REVERT: A 359 HIS cc_start: 0.8040 (t70) cc_final: 0.7477 (t70) REVERT: A 362 LYS cc_start: 0.9072 (mtmm) cc_final: 0.8831 (mtmm) REVERT: A 388 MET cc_start: 0.6881 (ppp) cc_final: 0.6596 (ppp) REVERT: A 404 ARG cc_start: 0.8782 (mmt180) cc_final: 0.8445 (mmt180) REVERT: A 448 ASP cc_start: 0.8512 (t70) cc_final: 0.8291 (t70) REVERT: B 358 PHE cc_start: 0.8774 (m-10) cc_final: 0.8543 (m-10) REVERT: B 385 LEU cc_start: 0.8450 (pp) cc_final: 0.8190 (pp) REVERT: B 387 ARG cc_start: 0.8693 (ptt-90) cc_final: 0.8378 (ptt-90) REVERT: B 389 MET cc_start: 0.8010 (mtp) cc_final: 0.7733 (mtp) REVERT: B 414 LYS cc_start: 0.8361 (tppt) cc_final: 0.7995 (tppt) REVERT: B 426 GLN cc_start: 0.7655 (mt0) cc_final: 0.7360 (mt0) REVERT: B 427 ARG cc_start: 0.8597 (mmm160) cc_final: 0.8270 (mmm160) REVERT: B 525 ILE cc_start: 0.8766 (mm) cc_final: 0.8557 (mm) REVERT: B 526 LEU cc_start: 0.8848 (mm) cc_final: 0.8448 (mm) REVERT: B 549 ASN cc_start: 0.8495 (m-40) cc_final: 0.7916 (t0) REVERT: B 631 LEU cc_start: 0.9299 (mt) cc_final: 0.9069 (mm) REVERT: B 636 GLN cc_start: 0.8299 (mm110) cc_final: 0.8075 (mm110) REVERT: B 641 LEU cc_start: 0.8607 (tp) cc_final: 0.8151 (tp) REVERT: B 653 LEU cc_start: 0.8117 (mt) cc_final: 0.7833 (mt) REVERT: B 672 THR cc_start: 0.8931 (p) cc_final: 0.8613 (p) outliers start: 1 outliers final: 1 residues processed: 255 average time/residue: 0.2336 time to fit residues: 76.9731 Evaluate side-chains 237 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 236 time to evaluate : 0.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 40 optimal weight: 3.9990 chunk 11 optimal weight: 0.4980 chunk 21 optimal weight: 0.8980 chunk 105 optimal weight: 4.9990 chunk 23 optimal weight: 0.9980 chunk 54 optimal weight: 0.6980 chunk 19 optimal weight: 0.9980 chunk 81 optimal weight: 1.9990 chunk 22 optimal weight: 0.0970 chunk 96 optimal weight: 1.9990 chunk 6 optimal weight: 4.9990 overall best weight: 0.6378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 228 GLN A 258 GLN A 357 GLN B 513 HIS B 623 ASN B 626 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.119872 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.095528 restraints weight = 22875.198| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3653 r_free = 0.3653 target = 0.098213 restraints weight = 16328.552| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.100299 restraints weight = 12489.971| |-----------------------------------------------------------------------------| r_work (final): 0.3710 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.2833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8159 Z= 0.214 Angle : 0.740 9.883 11146 Z= 0.366 Chirality : 0.038 0.158 1413 Planarity : 0.005 0.095 1469 Dihedral : 5.199 31.896 1264 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 11.44 Ramachandran Plot: Outliers : 0.11 % Allowed : 12.47 % Favored : 87.42 % Rotamer: Outliers : 0.17 % Allowed : 4.83 % Favored : 95.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -1.98 (0.27), residues: 890 helix: 0.04 (0.20), residues: 616 sheet: None (None), residues: 0 loop : -4.60 (0.31), residues: 274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 74 HIS 0.008 0.001 HIS A 351 PHE 0.025 0.002 PHE A 91 TYR 0.025 0.002 TYR B 498 ARG 0.007 0.001 ARG A 237 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 257 time to evaluate : 0.806 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 VAL cc_start: 0.8981 (m) cc_final: 0.8749 (p) REVERT: A 13 ARG cc_start: 0.8579 (mmt-90) cc_final: 0.7819 (mmt180) REVERT: A 17 HIS cc_start: 0.8503 (m170) cc_final: 0.7998 (m170) REVERT: A 27 HIS cc_start: 0.8470 (m90) cc_final: 0.8255 (m90) REVERT: A 59 PHE cc_start: 0.7743 (t80) cc_final: 0.7524 (t80) REVERT: A 75 LEU cc_start: 0.8986 (mt) cc_final: 0.8100 (mt) REVERT: A 84 GLU cc_start: 0.8601 (pm20) cc_final: 0.8279 (pm20) REVERT: A 104 MET cc_start: 0.8534 (mmm) cc_final: 0.7943 (mmm) REVERT: A 108 GLU cc_start: 0.8272 (pt0) cc_final: 0.7818 (pt0) REVERT: A 118 MET cc_start: 0.7750 (tpt) cc_final: 0.7337 (tpt) REVERT: A 186 ARG cc_start: 0.8272 (ttp80) cc_final: 0.7888 (ttp80) REVERT: A 190 GLU cc_start: 0.8260 (tt0) cc_final: 0.6383 (tt0) REVERT: A 191 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7669 (mm-30) REVERT: A 193 VAL cc_start: 0.9104 (t) cc_final: 0.8821 (t) REVERT: A 194 ARG cc_start: 0.8632 (mmt180) cc_final: 0.8309 (mmt180) REVERT: A 220 LYS cc_start: 0.8598 (mmpt) cc_final: 0.8172 (mmpt) REVERT: A 252 CYS cc_start: 0.8300 (t) cc_final: 0.7906 (m) REVERT: A 256 VAL cc_start: 0.8853 (m) cc_final: 0.8618 (p) REVERT: A 265 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7311 (tm-30) REVERT: A 291 LYS cc_start: 0.7482 (ttmm) cc_final: 0.7235 (ttmm) REVERT: A 297 PHE cc_start: 0.7280 (m-80) cc_final: 0.7038 (m-80) REVERT: A 299 MET cc_start: 0.7621 (mmp) cc_final: 0.6897 (mmt) REVERT: A 322 LEU cc_start: 0.8246 (tp) cc_final: 0.7983 (tp) REVERT: A 334 GLN cc_start: 0.7583 (tm-30) cc_final: 0.6938 (tm-30) REVERT: A 337 LYS cc_start: 0.8575 (mttp) cc_final: 0.8367 (ttmm) REVERT: A 338 GLU cc_start: 0.7759 (mp0) cc_final: 0.6564 (mp0) REVERT: A 359 HIS cc_start: 0.8157 (t70) cc_final: 0.7577 (t70) REVERT: A 362 LYS cc_start: 0.9044 (mtmm) cc_final: 0.8701 (mtmm) REVERT: A 373 GLU cc_start: 0.7622 (pm20) cc_final: 0.6641 (pt0) REVERT: A 387 MET cc_start: 0.7462 (ptp) cc_final: 0.7046 (ptp) REVERT: A 388 MET cc_start: 0.6973 (ppp) cc_final: 0.6577 (ppp) REVERT: A 404 ARG cc_start: 0.8700 (mmt180) cc_final: 0.8272 (mmm160) REVERT: A 448 ASP cc_start: 0.8457 (t70) cc_final: 0.8229 (t70) REVERT: B 358 PHE cc_start: 0.8741 (m-10) cc_final: 0.8480 (m-10) REVERT: B 385 LEU cc_start: 0.8394 (pp) cc_final: 0.7775 (pp) REVERT: B 387 ARG cc_start: 0.8664 (ptt-90) cc_final: 0.8347 (ptt-90) REVERT: B 389 MET cc_start: 0.8114 (mtp) cc_final: 0.7856 (mtp) REVERT: B 398 PHE cc_start: 0.8667 (t80) cc_final: 0.8441 (t80) REVERT: B 414 LYS cc_start: 0.8260 (tppt) cc_final: 0.7932 (tppt) REVERT: B 426 GLN cc_start: 0.7668 (mt0) cc_final: 0.7344 (mt0) REVERT: B 427 ARG cc_start: 0.8606 (mmm160) cc_final: 0.8259 (mmm160) REVERT: B 486 MET cc_start: 0.7628 (mpp) cc_final: 0.7050 (mpp) REVERT: B 524 MET cc_start: 0.8645 (mtt) cc_final: 0.7969 (mmm) REVERT: B 525 ILE cc_start: 0.8671 (mm) cc_final: 0.8457 (mm) REVERT: B 526 LEU cc_start: 0.8717 (mm) cc_final: 0.8365 (mt) REVERT: B 549 ASN cc_start: 0.8516 (m-40) cc_final: 0.7942 (t0) REVERT: B 564 TYR cc_start: 0.7199 (m-10) cc_final: 0.6920 (m-10) REVERT: B 626 GLN cc_start: 0.8644 (tp40) cc_final: 0.8370 (tp40) REVERT: B 630 GLN cc_start: 0.9133 (mm-40) cc_final: 0.7450 (mm-40) REVERT: B 636 GLN cc_start: 0.8265 (mm110) cc_final: 0.8040 (mm110) REVERT: B 641 LEU cc_start: 0.8567 (tp) cc_final: 0.8054 (tp) REVERT: B 653 LEU cc_start: 0.8155 (mt) cc_final: 0.7871 (mt) REVERT: B 711 LEU cc_start: 0.8441 (tp) cc_final: 0.8079 (mm) outliers start: 1 outliers final: 1 residues processed: 257 average time/residue: 0.2359 time to fit residues: 78.8211 Evaluate side-chains 244 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 243 time to evaluate : 0.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 3 optimal weight: 0.5980 chunk 50 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 chunk 26 optimal weight: 2.9990 chunk 66 optimal weight: 0.9990 chunk 75 optimal weight: 0.5980 chunk 2 optimal weight: 0.8980 chunk 39 optimal weight: 1.9990 chunk 74 optimal weight: 0.6980 chunk 94 optimal weight: 1.9990 chunk 103 optimal weight: 2.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN ** A 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 GLN B 379 HIS ** B 424 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 513 HIS B 630 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3969 r_free = 0.3969 target = 0.118918 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.094708 restraints weight = 22833.368| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.097402 restraints weight = 16301.677| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.099455 restraints weight = 12454.399| |-----------------------------------------------------------------------------| r_work (final): 0.3694 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7315 moved from start: 0.3154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8159 Z= 0.218 Angle : 0.736 8.395 11146 Z= 0.364 Chirality : 0.038 0.140 1413 Planarity : 0.005 0.097 1469 Dihedral : 5.168 32.811 1264 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.11 % Allowed : 13.26 % Favored : 86.63 % Rotamer: Outliers : 0.33 % Allowed : 3.83 % Favored : 95.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -1.65 (0.28), residues: 890 helix: 0.29 (0.20), residues: 618 sheet: None (None), residues: 0 loop : -4.50 (0.32), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 74 HIS 0.009 0.001 HIS A 351 PHE 0.029 0.002 PHE B 417 TYR 0.026 0.002 TYR B 498 ARG 0.011 0.001 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 249 time to evaluate : 0.898 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8545 (mmt-90) cc_final: 0.8216 (mmt180) REVERT: A 27 HIS cc_start: 0.8434 (m90) cc_final: 0.8090 (m90) REVERT: A 59 PHE cc_start: 0.7689 (t80) cc_final: 0.7371 (t80) REVERT: A 84 GLU cc_start: 0.8571 (pm20) cc_final: 0.8302 (pm20) REVERT: A 104 MET cc_start: 0.8591 (mmm) cc_final: 0.7974 (mmm) REVERT: A 108 GLU cc_start: 0.8299 (pt0) cc_final: 0.7857 (pt0) REVERT: A 118 MET cc_start: 0.7769 (tpt) cc_final: 0.7355 (tpt) REVERT: A 133 LEU cc_start: 0.8383 (mp) cc_final: 0.8181 (mp) REVERT: A 186 ARG cc_start: 0.8327 (ttp80) cc_final: 0.7885 (ttp80) REVERT: A 190 GLU cc_start: 0.8359 (tt0) cc_final: 0.7584 (pt0) REVERT: A 191 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7641 (mm-30) REVERT: A 194 ARG cc_start: 0.8643 (mmt180) cc_final: 0.8345 (mmp80) REVERT: A 197 GLN cc_start: 0.8298 (pp30) cc_final: 0.7689 (tp-100) REVERT: A 220 LYS cc_start: 0.8617 (mmpt) cc_final: 0.8180 (mmpt) REVERT: A 252 CYS cc_start: 0.8411 (t) cc_final: 0.8167 (p) REVERT: A 256 VAL cc_start: 0.8918 (m) cc_final: 0.8656 (p) REVERT: A 265 GLU cc_start: 0.7873 (tm-30) cc_final: 0.7396 (tm-30) REVERT: A 291 LYS cc_start: 0.7442 (ttmm) cc_final: 0.7106 (ttmm) REVERT: A 297 PHE cc_start: 0.7287 (m-80) cc_final: 0.7066 (m-80) REVERT: A 299 MET cc_start: 0.7556 (mmp) cc_final: 0.6931 (mmt) REVERT: A 314 MET cc_start: 0.6871 (ptt) cc_final: 0.5995 (ppp) REVERT: A 334 GLN cc_start: 0.7500 (tm-30) cc_final: 0.6894 (tm-30) REVERT: A 337 LYS cc_start: 0.8694 (mttp) cc_final: 0.8298 (ttmm) REVERT: A 338 GLU cc_start: 0.7817 (mp0) cc_final: 0.6666 (mp0) REVERT: A 359 HIS cc_start: 0.8161 (t70) cc_final: 0.7623 (t70) REVERT: A 362 LYS cc_start: 0.9086 (mttp) cc_final: 0.8838 (mttp) REVERT: A 373 GLU cc_start: 0.7678 (pm20) cc_final: 0.6786 (pt0) REVERT: A 387 MET cc_start: 0.7540 (ptp) cc_final: 0.7110 (ptp) REVERT: A 388 MET cc_start: 0.6928 (ppp) cc_final: 0.6556 (ppp) REVERT: A 403 ARG cc_start: 0.8274 (tpp80) cc_final: 0.7746 (tpp80) REVERT: A 448 ASP cc_start: 0.8442 (t70) cc_final: 0.8229 (t70) REVERT: B 358 PHE cc_start: 0.8732 (m-10) cc_final: 0.8468 (m-10) REVERT: B 385 LEU cc_start: 0.8405 (pp) cc_final: 0.7555 (pp) REVERT: B 387 ARG cc_start: 0.8714 (ptt-90) cc_final: 0.8471 (ptt-90) REVERT: B 389 MET cc_start: 0.8109 (mtp) cc_final: 0.7822 (mtp) REVERT: B 414 LYS cc_start: 0.8270 (tppt) cc_final: 0.7938 (tppt) REVERT: B 426 GLN cc_start: 0.7701 (mt0) cc_final: 0.7290 (mt0) REVERT: B 427 ARG cc_start: 0.8600 (mmm160) cc_final: 0.8192 (mmm160) REVERT: B 519 ARG cc_start: 0.7820 (mtt90) cc_final: 0.7303 (mtm-85) REVERT: B 524 MET cc_start: 0.8652 (mtt) cc_final: 0.8013 (mmm) REVERT: B 525 ILE cc_start: 0.8672 (mm) cc_final: 0.8450 (mm) REVERT: B 526 LEU cc_start: 0.8759 (mm) cc_final: 0.8448 (mt) REVERT: B 549 ASN cc_start: 0.8508 (m-40) cc_final: 0.7915 (t0) REVERT: B 626 GLN cc_start: 0.8647 (tp40) cc_final: 0.8246 (tp40) REVERT: B 636 GLN cc_start: 0.8334 (mm110) cc_final: 0.8102 (mm110) REVERT: B 641 LEU cc_start: 0.8499 (tp) cc_final: 0.7978 (tp) REVERT: B 649 LEU cc_start: 0.8662 (mt) cc_final: 0.8405 (mt) REVERT: B 653 LEU cc_start: 0.8159 (mt) cc_final: 0.7898 (mt) REVERT: B 672 THR cc_start: 0.8933 (p) cc_final: 0.8585 (p) REVERT: B 711 LEU cc_start: 0.8413 (tp) cc_final: 0.8176 (mm) outliers start: 2 outliers final: 1 residues processed: 249 average time/residue: 0.2346 time to fit residues: 76.2614 Evaluate side-chains 242 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 241 time to evaluate : 0.804 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 62 optimal weight: 0.4980 chunk 22 optimal weight: 4.9990 chunk 7 optimal weight: 3.9990 chunk 6 optimal weight: 7.9990 chunk 18 optimal weight: 0.9990 chunk 85 optimal weight: 2.9990 chunk 29 optimal weight: 0.7980 chunk 9 optimal weight: 0.9990 chunk 17 optimal weight: 0.8980 chunk 75 optimal weight: 1.9990 chunk 113 optimal weight: 5.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 144 GLN A 258 GLN B 513 HIS B 623 ASN B 626 GLN ** B 714 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.120192 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.096020 restraints weight = 22361.783| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.098767 restraints weight = 15606.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.100735 restraints weight = 11759.719| |-----------------------------------------------------------------------------| r_work (final): 0.3695 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7325 moved from start: 0.3372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8159 Z= 0.232 Angle : 0.742 8.927 11146 Z= 0.365 Chirality : 0.038 0.140 1413 Planarity : 0.005 0.100 1469 Dihedral : 5.102 31.816 1264 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.11 % Allowed : 13.60 % Favored : 86.29 % Rotamer: Outliers : 0.17 % Allowed : 3.17 % Favored : 96.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -1.54 (0.28), residues: 890 helix: 0.35 (0.20), residues: 621 sheet: None (None), residues: 0 loop : -4.46 (0.32), residues: 269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 74 HIS 0.008 0.001 HIS A 351 PHE 0.021 0.002 PHE A 297 TYR 0.027 0.002 TYR B 498 ARG 0.009 0.001 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 252 time to evaluate : 0.782 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8560 (mmt-90) cc_final: 0.8221 (mmt180) REVERT: A 27 HIS cc_start: 0.8484 (m90) cc_final: 0.8273 (m90) REVERT: A 52 GLU cc_start: 0.8525 (pt0) cc_final: 0.7810 (pp20) REVERT: A 53 GLU cc_start: 0.8285 (tm-30) cc_final: 0.8083 (tm-30) REVERT: A 59 PHE cc_start: 0.7806 (t80) cc_final: 0.7525 (t80) REVERT: A 62 VAL cc_start: 0.8810 (p) cc_final: 0.8596 (m) REVERT: A 84 GLU cc_start: 0.8554 (pm20) cc_final: 0.8282 (pm20) REVERT: A 93 GLU cc_start: 0.6890 (mp0) cc_final: 0.6670 (mp0) REVERT: A 104 MET cc_start: 0.8723 (mmm) cc_final: 0.8292 (mmm) REVERT: A 108 GLU cc_start: 0.8329 (pt0) cc_final: 0.7923 (pt0) REVERT: A 118 MET cc_start: 0.7784 (tpt) cc_final: 0.7375 (tpt) REVERT: A 130 GLU cc_start: 0.7827 (pm20) cc_final: 0.7267 (pm20) REVERT: A 133 LEU cc_start: 0.8337 (mp) cc_final: 0.8069 (mp) REVERT: A 137 MET cc_start: 0.7321 (tmm) cc_final: 0.6747 (tmm) REVERT: A 186 ARG cc_start: 0.8336 (ttp80) cc_final: 0.7962 (ttp80) REVERT: A 190 GLU cc_start: 0.8360 (tt0) cc_final: 0.7518 (tt0) REVERT: A 191 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7687 (mm-30) REVERT: A 220 LYS cc_start: 0.8662 (mmpt) cc_final: 0.8237 (mmpt) REVERT: A 252 CYS cc_start: 0.8431 (t) cc_final: 0.8129 (p) REVERT: A 256 VAL cc_start: 0.8877 (m) cc_final: 0.8651 (p) REVERT: A 268 LEU cc_start: 0.7952 (mm) cc_final: 0.7227 (mm) REVERT: A 291 LYS cc_start: 0.7534 (ttmm) cc_final: 0.6459 (ttmm) REVERT: A 297 PHE cc_start: 0.7302 (m-80) cc_final: 0.7062 (m-80) REVERT: A 299 MET cc_start: 0.7544 (mmp) cc_final: 0.7027 (mmt) REVERT: A 314 MET cc_start: 0.6659 (ptt) cc_final: 0.6205 (ptm) REVERT: A 329 ARG cc_start: 0.6573 (mmp80) cc_final: 0.4114 (tpp-160) REVERT: A 334 GLN cc_start: 0.7648 (tm-30) cc_final: 0.7223 (tm-30) REVERT: A 337 LYS cc_start: 0.8618 (mttp) cc_final: 0.8391 (ttmm) REVERT: A 338 GLU cc_start: 0.7859 (mp0) cc_final: 0.6768 (mp0) REVERT: A 359 HIS cc_start: 0.8252 (t70) cc_final: 0.7760 (t70) REVERT: A 362 LYS cc_start: 0.9064 (mttp) cc_final: 0.8828 (mttp) REVERT: A 373 GLU cc_start: 0.7585 (pm20) cc_final: 0.6760 (pt0) REVERT: A 387 MET cc_start: 0.7572 (ptp) cc_final: 0.7219 (ptp) REVERT: A 388 MET cc_start: 0.6940 (ppp) cc_final: 0.6583 (ppp) REVERT: A 404 ARG cc_start: 0.8730 (mmt180) cc_final: 0.8250 (mmt180) REVERT: A 448 ASP cc_start: 0.8505 (t70) cc_final: 0.8235 (t70) REVERT: B 358 PHE cc_start: 0.8716 (m-10) cc_final: 0.8456 (m-10) REVERT: B 385 LEU cc_start: 0.8355 (pp) cc_final: 0.7516 (pp) REVERT: B 387 ARG cc_start: 0.8699 (ptt-90) cc_final: 0.8498 (ptt-90) REVERT: B 389 MET cc_start: 0.8342 (mtp) cc_final: 0.7848 (mtp) REVERT: B 392 GLN cc_start: 0.8692 (mp-120) cc_final: 0.8421 (mp10) REVERT: B 414 LYS cc_start: 0.8380 (tppt) cc_final: 0.7963 (tppt) REVERT: B 426 GLN cc_start: 0.7714 (mt0) cc_final: 0.7149 (mt0) REVERT: B 427 ARG cc_start: 0.8619 (mmm160) cc_final: 0.8212 (mmm160) REVERT: B 486 MET cc_start: 0.7620 (mpp) cc_final: 0.6985 (mpp) REVERT: B 519 ARG cc_start: 0.7721 (mtt90) cc_final: 0.7226 (mtm-85) REVERT: B 524 MET cc_start: 0.8725 (mtt) cc_final: 0.8112 (mmm) REVERT: B 525 ILE cc_start: 0.8724 (mm) cc_final: 0.8478 (mm) REVERT: B 526 LEU cc_start: 0.8788 (mm) cc_final: 0.8424 (mt) REVERT: B 549 ASN cc_start: 0.8499 (m-40) cc_final: 0.7912 (t0) REVERT: B 626 GLN cc_start: 0.8592 (tp-100) cc_final: 0.8322 (tp40) REVERT: B 636 GLN cc_start: 0.8442 (mm110) cc_final: 0.8197 (mm110) REVERT: B 641 LEU cc_start: 0.8438 (tp) cc_final: 0.7892 (tp) REVERT: B 653 LEU cc_start: 0.8155 (mt) cc_final: 0.7899 (mt) REVERT: B 676 MET cc_start: 0.7719 (ppp) cc_final: 0.7357 (ppp) REVERT: B 705 ASN cc_start: 0.8377 (t0) cc_final: 0.8031 (t0) REVERT: B 714 HIS cc_start: 0.7632 (t70) cc_final: 0.7410 (t-170) outliers start: 1 outliers final: 1 residues processed: 252 average time/residue: 0.2457 time to fit residues: 80.0390 Evaluate side-chains 247 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 246 time to evaluate : 0.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 110 optimal weight: 5.9990 chunk 15 optimal weight: 4.9990 chunk 53 optimal weight: 0.9980 chunk 73 optimal weight: 0.2980 chunk 10 optimal weight: 0.9990 chunk 57 optimal weight: 0.7980 chunk 69 optimal weight: 3.9990 chunk 106 optimal weight: 3.9990 chunk 115 optimal weight: 4.9990 chunk 80 optimal weight: 0.8980 chunk 13 optimal weight: 0.3980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 58 HIS A 258 GLN A 292 ASN B 513 HIS ** B 714 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3972 r_free = 0.3972 target = 0.119075 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.095299 restraints weight = 22644.032| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.098028 restraints weight = 16117.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.100121 restraints weight = 12250.421| |-----------------------------------------------------------------------------| r_work (final): 0.3707 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7311 moved from start: 0.3625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 8159 Z= 0.215 Angle : 0.731 8.250 11146 Z= 0.357 Chirality : 0.038 0.135 1413 Planarity : 0.005 0.104 1469 Dihedral : 5.039 30.867 1264 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.11 % Allowed : 13.15 % Favored : 86.74 % Rotamer: Outliers : 0.17 % Allowed : 3.00 % Favored : 96.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % 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: -1.38 (0.28), residues: 890 helix: 0.48 (0.20), residues: 623 sheet: None (None), residues: 0 loop : -4.45 (0.33), residues: 267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 87 HIS 0.006 0.001 HIS A 351 PHE 0.020 0.002 PHE A 297 TYR 0.024 0.001 TYR B 498 ARG 0.007 0.001 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 257 time to evaluate : 0.795 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 ARG cc_start: 0.8619 (ptp90) cc_final: 0.8371 (ptp90) REVERT: A 13 ARG cc_start: 0.8545 (mmt-90) cc_final: 0.8193 (mmt180) REVERT: A 27 HIS cc_start: 0.8429 (m90) cc_final: 0.8093 (m90) REVERT: A 52 GLU cc_start: 0.8488 (pt0) cc_final: 0.7826 (pp20) REVERT: A 59 PHE cc_start: 0.7660 (t80) cc_final: 0.7371 (t80) REVERT: A 75 LEU cc_start: 0.8979 (mt) cc_final: 0.7908 (mt) REVERT: A 93 GLU cc_start: 0.6896 (mp0) cc_final: 0.6663 (mp0) REVERT: A 104 MET cc_start: 0.8571 (mmm) cc_final: 0.8151 (mmm) REVERT: A 108 GLU cc_start: 0.8256 (pt0) cc_final: 0.7896 (pt0) REVERT: A 118 MET cc_start: 0.7687 (tpt) cc_final: 0.7308 (tpt) REVERT: A 130 GLU cc_start: 0.7831 (pm20) cc_final: 0.7282 (pm20) REVERT: A 133 LEU cc_start: 0.8198 (mp) cc_final: 0.7987 (mp) REVERT: A 137 MET cc_start: 0.7190 (tmm) cc_final: 0.6591 (tmm) REVERT: A 186 ARG cc_start: 0.8264 (ttp80) cc_final: 0.7884 (ttp80) REVERT: A 190 GLU cc_start: 0.8319 (tt0) cc_final: 0.7579 (tt0) REVERT: A 191 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7642 (mm-30) REVERT: A 220 LYS cc_start: 0.8567 (mmpt) cc_final: 0.8131 (mmpt) REVERT: A 256 VAL cc_start: 0.8890 (m) cc_final: 0.8674 (p) REVERT: A 291 LYS cc_start: 0.7498 (ttmm) cc_final: 0.6343 (ttmm) REVERT: A 297 PHE cc_start: 0.7275 (m-80) cc_final: 0.7009 (m-80) REVERT: A 314 MET cc_start: 0.6632 (ptt) cc_final: 0.6115 (ptm) REVERT: A 329 ARG cc_start: 0.6478 (mmp80) cc_final: 0.4579 (tpp-160) REVERT: A 334 GLN cc_start: 0.7562 (tm-30) cc_final: 0.7354 (tm-30) REVERT: A 357 GLN cc_start: 0.8275 (mm-40) cc_final: 0.7615 (mm-40) REVERT: A 359 HIS cc_start: 0.8123 (t70) cc_final: 0.7569 (t70) REVERT: A 362 LYS cc_start: 0.9052 (mttp) cc_final: 0.8811 (mttp) REVERT: A 373 GLU cc_start: 0.7699 (pm20) cc_final: 0.6680 (pt0) REVERT: A 387 MET cc_start: 0.7511 (ptp) cc_final: 0.7252 (ptp) REVERT: A 388 MET cc_start: 0.6973 (ppp) cc_final: 0.6606 (ppp) REVERT: A 403 ARG cc_start: 0.8661 (ttm-80) cc_final: 0.8121 (ttt90) REVERT: A 404 ARG cc_start: 0.8711 (mmt180) cc_final: 0.8224 (mmt180) REVERT: A 416 ARG cc_start: 0.8764 (mmm160) cc_final: 0.7876 (mmm-85) REVERT: A 448 ASP cc_start: 0.8400 (t70) cc_final: 0.8156 (t70) REVERT: B 358 PHE cc_start: 0.8706 (m-10) cc_final: 0.8459 (m-10) REVERT: B 372 ASP cc_start: 0.9168 (m-30) cc_final: 0.8936 (m-30) REVERT: B 385 LEU cc_start: 0.8319 (pp) cc_final: 0.7310 (pp) REVERT: B 387 ARG cc_start: 0.8656 (ptt-90) cc_final: 0.8451 (ptt-90) REVERT: B 389 MET cc_start: 0.8197 (mtp) cc_final: 0.7877 (mtp) REVERT: B 414 LYS cc_start: 0.8304 (tppt) cc_final: 0.7915 (tppt) REVERT: B 417 PHE cc_start: 0.6822 (t80) cc_final: 0.6468 (t80) REVERT: B 426 GLN cc_start: 0.7698 (mt0) cc_final: 0.7161 (mt0) REVERT: B 427 ARG cc_start: 0.8616 (mmm160) cc_final: 0.8211 (mmm160) REVERT: B 486 MET cc_start: 0.7572 (mpp) cc_final: 0.7062 (mpp) REVERT: B 519 ARG cc_start: 0.7708 (mtt90) cc_final: 0.7224 (mtm-85) REVERT: B 524 MET cc_start: 0.8628 (mtt) cc_final: 0.8072 (mmm) REVERT: B 525 ILE cc_start: 0.8681 (mm) cc_final: 0.8360 (mm) REVERT: B 526 LEU cc_start: 0.8755 (mm) cc_final: 0.8396 (mt) REVERT: B 549 ASN cc_start: 0.8513 (m-40) cc_final: 0.7929 (t0) REVERT: B 564 TYR cc_start: 0.7264 (m-10) cc_final: 0.6965 (m-10) REVERT: B 630 GLN cc_start: 0.8897 (mm110) cc_final: 0.7744 (mm-40) REVERT: B 636 GLN cc_start: 0.8340 (mm110) cc_final: 0.8069 (mm110) REVERT: B 641 LEU cc_start: 0.8398 (tp) cc_final: 0.7810 (tp) REVERT: B 653 LEU cc_start: 0.8188 (mt) cc_final: 0.7926 (mt) REVERT: B 672 THR cc_start: 0.8909 (p) cc_final: 0.8557 (p) REVERT: B 676 MET cc_start: 0.7665 (ppp) cc_final: 0.7283 (ppp) outliers start: 1 outliers final: 1 residues processed: 257 average time/residue: 0.2507 time to fit residues: 82.8294 Evaluate side-chains 247 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 246 time to evaluate : 0.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 65 optimal weight: 0.7980 chunk 52 optimal weight: 0.8980 chunk 89 optimal weight: 2.9990 chunk 115 optimal weight: 4.9990 chunk 111 optimal weight: 8.9990 chunk 96 optimal weight: 1.9990 chunk 74 optimal weight: 0.1980 chunk 70 optimal weight: 0.4980 chunk 11 optimal weight: 0.9980 chunk 33 optimal weight: 0.8980 chunk 10 optimal weight: 2.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN A 357 GLN B 513 HIS B 623 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3979 r_free = 0.3979 target = 0.119307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.095437 restraints weight = 22766.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.098175 restraints weight = 16240.304| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.100176 restraints weight = 12335.756| |-----------------------------------------------------------------------------| r_work (final): 0.3709 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7308 moved from start: 0.3776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8159 Z= 0.212 Angle : 0.736 7.955 11146 Z= 0.360 Chirality : 0.038 0.194 1413 Planarity : 0.005 0.107 1469 Dihedral : 4.971 30.877 1264 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.11 % Allowed : 13.03 % Favored : 86.85 % Rotamer: Outliers : 0.17 % Allowed : 1.83 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % 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 (0.28), residues: 890 helix: 0.56 (0.20), residues: 624 sheet: None (None), residues: 0 loop : -4.38 (0.33), residues: 266 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 74 HIS 0.006 0.001 HIS A 351 PHE 0.021 0.002 PHE A 297 TYR 0.022 0.001 TYR B 498 ARG 0.006 0.000 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 253 time to evaluate : 0.715 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8507 (mmt-90) cc_final: 0.8145 (mmt180) REVERT: A 27 HIS cc_start: 0.8441 (m90) cc_final: 0.8096 (m90) REVERT: A 52 GLU cc_start: 0.8481 (pt0) cc_final: 0.7814 (pp20) REVERT: A 53 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7857 (tm-30) REVERT: A 59 PHE cc_start: 0.7562 (t80) cc_final: 0.7237 (t80) REVERT: A 93 GLU cc_start: 0.6926 (mp0) cc_final: 0.6679 (mp0) REVERT: A 104 MET cc_start: 0.8638 (mmm) cc_final: 0.8202 (mmm) REVERT: A 108 GLU cc_start: 0.8267 (pt0) cc_final: 0.7856 (pt0) REVERT: A 118 MET cc_start: 0.7736 (tpt) cc_final: 0.7347 (tpt) REVERT: A 130 GLU cc_start: 0.7796 (pm20) cc_final: 0.7264 (pm20) REVERT: A 133 LEU cc_start: 0.8187 (mp) cc_final: 0.7929 (mp) REVERT: A 137 MET cc_start: 0.7145 (tmm) cc_final: 0.6529 (tmm) REVERT: A 186 ARG cc_start: 0.8189 (ttp80) cc_final: 0.7818 (ttp80) REVERT: A 190 GLU cc_start: 0.8356 (tt0) cc_final: 0.7564 (tt0) REVERT: A 191 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7588 (mm-30) REVERT: A 220 LYS cc_start: 0.8561 (mmpt) cc_final: 0.8130 (mmpt) REVERT: A 265 GLU cc_start: 0.7937 (pp20) cc_final: 0.7723 (tm-30) REVERT: A 291 LYS cc_start: 0.7429 (ttmm) cc_final: 0.6552 (ttmm) REVERT: A 297 PHE cc_start: 0.7263 (m-80) cc_final: 0.6965 (m-80) REVERT: A 329 ARG cc_start: 0.6448 (mmp80) cc_final: 0.4559 (tpp-160) REVERT: A 334 GLN cc_start: 0.7655 (tm-30) cc_final: 0.7103 (tm-30) REVERT: A 338 GLU cc_start: 0.7784 (mp0) cc_final: 0.6738 (mp0) REVERT: A 359 HIS cc_start: 0.8117 (t70) cc_final: 0.7536 (t70) REVERT: A 362 LYS cc_start: 0.9091 (mttp) cc_final: 0.8881 (mttp) REVERT: A 387 MET cc_start: 0.7486 (ptp) cc_final: 0.7212 (ptp) REVERT: A 388 MET cc_start: 0.6997 (ppp) cc_final: 0.6616 (ppp) REVERT: A 403 ARG cc_start: 0.8660 (ttm170) cc_final: 0.8133 (ttt90) REVERT: A 404 ARG cc_start: 0.8719 (mmt180) cc_final: 0.8198 (mmt180) REVERT: A 416 ARG cc_start: 0.8772 (mmm160) cc_final: 0.7896 (mmm-85) REVERT: A 448 ASP cc_start: 0.8332 (t70) cc_final: 0.8081 (t70) REVERT: B 358 PHE cc_start: 0.8710 (m-10) cc_final: 0.8462 (m-10) REVERT: B 372 ASP cc_start: 0.9169 (m-30) cc_final: 0.8936 (m-30) REVERT: B 404 LEU cc_start: 0.8805 (tp) cc_final: 0.8547 (tt) REVERT: B 414 LYS cc_start: 0.8300 (tppt) cc_final: 0.7914 (tppt) REVERT: B 417 PHE cc_start: 0.6800 (t80) cc_final: 0.6414 (t80) REVERT: B 426 GLN cc_start: 0.7707 (mt0) cc_final: 0.7173 (mt0) REVERT: B 427 ARG cc_start: 0.8618 (mmm160) cc_final: 0.8216 (mmm160) REVERT: B 486 MET cc_start: 0.7595 (mpp) cc_final: 0.6889 (mpp) REVERT: B 524 MET cc_start: 0.8619 (mtt) cc_final: 0.8053 (mmm) REVERT: B 525 ILE cc_start: 0.8673 (mm) cc_final: 0.8368 (mm) REVERT: B 526 LEU cc_start: 0.8764 (mm) cc_final: 0.8445 (mt) REVERT: B 549 ASN cc_start: 0.8500 (m-40) cc_final: 0.7925 (t0) REVERT: B 564 TYR cc_start: 0.7310 (m-10) cc_final: 0.7000 (m-10) REVERT: B 630 GLN cc_start: 0.8904 (mm110) cc_final: 0.7832 (mm-40) REVERT: B 636 GLN cc_start: 0.8337 (mm110) cc_final: 0.8125 (mm110) REVERT: B 641 LEU cc_start: 0.8388 (tp) cc_final: 0.7825 (tp) REVERT: B 653 LEU cc_start: 0.8197 (mt) cc_final: 0.7926 (mt) REVERT: B 672 THR cc_start: 0.8892 (p) cc_final: 0.8551 (p) REVERT: B 676 MET cc_start: 0.7714 (ppp) cc_final: 0.7268 (ppp) outliers start: 1 outliers final: 1 residues processed: 253 average time/residue: 0.2504 time to fit residues: 81.2977 Evaluate side-chains 249 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 248 time to evaluate : 0.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 70 optimal weight: 4.9990 chunk 63 optimal weight: 2.9990 chunk 17 optimal weight: 1.9990 chunk 62 optimal weight: 0.5980 chunk 92 optimal weight: 0.6980 chunk 18 optimal weight: 0.8980 chunk 5 optimal weight: 1.9990 chunk 71 optimal weight: 0.9990 chunk 53 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 chunk 44 optimal weight: 2.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN A 292 ASN ** A 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 513 HIS B 626 GLN ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3971 r_free = 0.3971 target = 0.119577 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.095743 restraints weight = 22963.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.098567 restraints weight = 15936.769| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.100685 restraints weight = 11943.826| |-----------------------------------------------------------------------------| r_work (final): 0.3703 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.3901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 8159 Z= 0.263 Angle : 0.781 8.546 11146 Z= 0.386 Chirality : 0.040 0.195 1413 Planarity : 0.006 0.111 1469 Dihedral : 5.197 31.729 1264 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 12.41 Ramachandran Plot: Outliers : 0.11 % Allowed : 14.49 % Favored : 85.39 % Rotamer: Outliers : 0.17 % Allowed : 1.33 % Favored : 98.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.28), residues: 890 helix: 0.41 (0.20), residues: 620 sheet: None (None), residues: 0 loop : -4.37 (0.33), residues: 270 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 74 HIS 0.009 0.002 HIS A 351 PHE 0.023 0.002 PHE A 297 TYR 0.027 0.002 TYR B 498 ARG 0.011 0.001 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 248 time to evaluate : 0.800 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 ARG cc_start: 0.8719 (ptp90) cc_final: 0.8501 (ptp90) REVERT: A 13 ARG cc_start: 0.8515 (mmt-90) cc_final: 0.8103 (mmt180) REVERT: A 27 HIS cc_start: 0.8471 (m90) cc_final: 0.8264 (m90) REVERT: A 52 GLU cc_start: 0.8507 (pt0) cc_final: 0.7899 (pp20) REVERT: A 53 GLU cc_start: 0.8388 (tm-30) cc_final: 0.8049 (tm-30) REVERT: A 59 PHE cc_start: 0.7721 (t80) cc_final: 0.7378 (t80) REVERT: A 93 GLU cc_start: 0.6807 (mp0) cc_final: 0.6564 (mp0) REVERT: A 104 MET cc_start: 0.8744 (mmm) cc_final: 0.8338 (mmm) REVERT: A 108 GLU cc_start: 0.8350 (pt0) cc_final: 0.8008 (pt0) REVERT: A 118 MET cc_start: 0.7797 (tpt) cc_final: 0.7398 (tpt) REVERT: A 133 LEU cc_start: 0.8200 (mp) cc_final: 0.7921 (mp) REVERT: A 137 MET cc_start: 0.7240 (tmm) cc_final: 0.6650 (tmm) REVERT: A 186 ARG cc_start: 0.8346 (ttp80) cc_final: 0.7959 (ttp80) REVERT: A 190 GLU cc_start: 0.8426 (tt0) cc_final: 0.7668 (tt0) REVERT: A 191 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7686 (mm-30) REVERT: A 220 LYS cc_start: 0.8609 (mmpt) cc_final: 0.8168 (mmpt) REVERT: A 291 LYS cc_start: 0.7510 (ttmm) cc_final: 0.7258 (ttmm) REVERT: A 297 PHE cc_start: 0.7326 (m-80) cc_final: 0.7012 (m-80) REVERT: A 314 MET cc_start: 0.6458 (ppp) cc_final: 0.5962 (ppp) REVERT: A 334 GLN cc_start: 0.7662 (tm-30) cc_final: 0.7461 (tm-30) REVERT: A 359 HIS cc_start: 0.8249 (t70) cc_final: 0.7730 (t70) REVERT: A 362 LYS cc_start: 0.9149 (mttp) cc_final: 0.8937 (mttp) REVERT: A 373 GLU cc_start: 0.7544 (pm20) cc_final: 0.6648 (pt0) REVERT: A 387 MET cc_start: 0.7568 (ptp) cc_final: 0.7245 (ptp) REVERT: A 388 MET cc_start: 0.7047 (ppp) cc_final: 0.6681 (ppp) REVERT: A 404 ARG cc_start: 0.8749 (mmt180) cc_final: 0.8234 (mmt180) REVERT: A 416 ARG cc_start: 0.8859 (mmm160) cc_final: 0.8526 (mmm160) REVERT: A 448 ASP cc_start: 0.8513 (t70) cc_final: 0.8225 (t70) REVERT: B 358 PHE cc_start: 0.8724 (m-10) cc_final: 0.8454 (m-10) REVERT: B 372 ASP cc_start: 0.9233 (m-30) cc_final: 0.9017 (m-30) REVERT: B 392 GLN cc_start: 0.8782 (mp10) cc_final: 0.8453 (mp10) REVERT: B 404 LEU cc_start: 0.8859 (tp) cc_final: 0.8623 (tt) REVERT: B 414 LYS cc_start: 0.8363 (tppt) cc_final: 0.8003 (tppt) REVERT: B 427 ARG cc_start: 0.8661 (mmm160) cc_final: 0.8243 (mmm160) REVERT: B 519 ARG cc_start: 0.7874 (mtt90) cc_final: 0.7241 (mtm-85) REVERT: B 524 MET cc_start: 0.8721 (mtt) cc_final: 0.8119 (mmm) REVERT: B 525 ILE cc_start: 0.8754 (mm) cc_final: 0.8415 (mm) REVERT: B 526 LEU cc_start: 0.8823 (mm) cc_final: 0.8528 (mm) REVERT: B 549 ASN cc_start: 0.8504 (m-40) cc_final: 0.7884 (t0) REVERT: B 564 TYR cc_start: 0.7353 (m-10) cc_final: 0.7044 (m-10) REVERT: B 630 GLN cc_start: 0.8943 (mm110) cc_final: 0.7968 (mm-40) REVERT: B 641 LEU cc_start: 0.8415 (tp) cc_final: 0.7868 (tp) REVERT: B 653 LEU cc_start: 0.8219 (mt) cc_final: 0.7934 (mt) REVERT: B 672 THR cc_start: 0.8920 (p) cc_final: 0.8603 (p) REVERT: B 676 MET cc_start: 0.7756 (ppp) cc_final: 0.7277 (ppp) REVERT: B 696 ASP cc_start: 0.8518 (t0) cc_final: 0.8310 (t0) outliers start: 1 outliers final: 1 residues processed: 248 average time/residue: 0.2480 time to fit residues: 78.7420 Evaluate side-chains 238 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 237 time to evaluate : 0.786 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 98 optimal weight: 2.9990 chunk 4 optimal weight: 0.9990 chunk 104 optimal weight: 5.9990 chunk 54 optimal weight: 0.8980 chunk 30 optimal weight: 0.8980 chunk 101 optimal weight: 2.9990 chunk 13 optimal weight: 0.5980 chunk 119 optimal weight: 5.9990 chunk 16 optimal weight: 0.6980 chunk 65 optimal weight: 0.0970 chunk 22 optimal weight: 0.7980 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN B 513 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3998 r_free = 0.3998 target = 0.120938 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.096610 restraints weight = 22729.177| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.099492 restraints weight = 15827.257| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.101626 restraints weight = 11827.392| |-----------------------------------------------------------------------------| r_work (final): 0.3718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7300 moved from start: 0.4111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8159 Z= 0.209 Angle : 0.752 8.602 11146 Z= 0.365 Chirality : 0.039 0.168 1413 Planarity : 0.005 0.115 1469 Dihedral : 5.031 31.663 1264 Min Nonbonded Distance : 2.457 Molprobity Statistics. All-atom Clashscore : 11.65 Ramachandran Plot: Outliers : 0.11 % Allowed : 12.58 % Favored : 87.30 % Rotamer: Outliers : 0.17 % Allowed : 0.50 % Favored : 99.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % 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 (0.28), residues: 890 helix: 0.63 (0.21), residues: 622 sheet: None (None), residues: 0 loop : -4.30 (0.33), residues: 268 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 343 HIS 0.006 0.001 HIS B 714 PHE 0.022 0.002 PHE A 297 TYR 0.023 0.002 TYR B 498 ARG 0.010 0.001 ARG B 519 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 251 time to evaluate : 0.725 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8507 (mmt-90) cc_final: 0.8122 (mmt180) REVERT: A 27 HIS cc_start: 0.8473 (m90) cc_final: 0.8110 (m90) REVERT: A 59 PHE cc_start: 0.7690 (t80) cc_final: 0.7309 (t80) REVERT: A 104 MET cc_start: 0.8760 (mmm) cc_final: 0.8370 (mmm) REVERT: A 108 GLU cc_start: 0.8312 (pt0) cc_final: 0.7922 (pt0) REVERT: A 118 MET cc_start: 0.7766 (tpt) cc_final: 0.7373 (tpt) REVERT: A 130 GLU cc_start: 0.7894 (mp0) cc_final: 0.7287 (pm20) REVERT: A 133 LEU cc_start: 0.8049 (mp) cc_final: 0.7766 (mp) REVERT: A 137 MET cc_start: 0.7306 (tmm) cc_final: 0.6718 (tmm) REVERT: A 186 ARG cc_start: 0.8220 (ttp80) cc_final: 0.7776 (ttp80) REVERT: A 190 GLU cc_start: 0.8391 (tt0) cc_final: 0.7556 (tt0) REVERT: A 191 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7593 (mm-30) REVERT: A 194 ARG cc_start: 0.8656 (mmt180) cc_final: 0.8147 (mmp80) REVERT: A 220 LYS cc_start: 0.8513 (mmpt) cc_final: 0.8060 (mmpt) REVERT: A 265 GLU cc_start: 0.7975 (pp20) cc_final: 0.7750 (tm-30) REVERT: A 291 LYS cc_start: 0.7507 (ttmm) cc_final: 0.7263 (ttmm) REVERT: A 297 PHE cc_start: 0.7288 (m-80) cc_final: 0.6955 (m-80) REVERT: A 314 MET cc_start: 0.6440 (ppp) cc_final: 0.5966 (ppp) REVERT: A 334 GLN cc_start: 0.7657 (tm-30) cc_final: 0.7072 (tm-30) REVERT: A 338 GLU cc_start: 0.7829 (mp0) cc_final: 0.6978 (mp0) REVERT: A 357 GLN cc_start: 0.8260 (mm110) cc_final: 0.7612 (mm110) REVERT: A 359 HIS cc_start: 0.8202 (t70) cc_final: 0.7672 (t70) REVERT: A 362 LYS cc_start: 0.9094 (mttp) cc_final: 0.8883 (mttp) REVERT: A 373 GLU cc_start: 0.7752 (pm20) cc_final: 0.6906 (pt0) REVERT: A 380 ARG cc_start: 0.8443 (mpt180) cc_final: 0.8150 (mmt180) REVERT: A 387 MET cc_start: 0.7542 (ptp) cc_final: 0.7241 (ptp) REVERT: A 388 MET cc_start: 0.7022 (ppp) cc_final: 0.6648 (ppp) REVERT: A 403 ARG cc_start: 0.8593 (ttm-80) cc_final: 0.7779 (tpp80) REVERT: A 404 ARG cc_start: 0.8696 (mmt180) cc_final: 0.8274 (mmt180) REVERT: A 448 ASP cc_start: 0.8465 (t70) cc_final: 0.8186 (t70) REVERT: B 358 PHE cc_start: 0.8721 (m-10) cc_final: 0.8467 (m-10) REVERT: B 372 ASP cc_start: 0.9161 (m-30) cc_final: 0.8914 (m-30) REVERT: B 380 SER cc_start: 0.8923 (t) cc_final: 0.8392 (m) REVERT: B 404 LEU cc_start: 0.8804 (tp) cc_final: 0.8556 (tt) REVERT: B 414 LYS cc_start: 0.8318 (tppt) cc_final: 0.7914 (tppt) REVERT: B 417 PHE cc_start: 0.6835 (t80) cc_final: 0.6431 (t80) REVERT: B 427 ARG cc_start: 0.8525 (mmm160) cc_final: 0.8214 (mmm160) REVERT: B 497 TYR cc_start: 0.7821 (m-80) cc_final: 0.7593 (m-80) REVERT: B 524 MET cc_start: 0.8761 (mtt) cc_final: 0.8147 (mmm) REVERT: B 525 ILE cc_start: 0.8722 (mm) cc_final: 0.8430 (mm) REVERT: B 526 LEU cc_start: 0.8770 (mm) cc_final: 0.8473 (mt) REVERT: B 549 ASN cc_start: 0.8476 (m-40) cc_final: 0.7868 (t0) REVERT: B 564 TYR cc_start: 0.7360 (m-10) cc_final: 0.7100 (m-10) REVERT: B 630 GLN cc_start: 0.8933 (mm110) cc_final: 0.7890 (mm-40) REVERT: B 631 LEU cc_start: 0.9224 (mt) cc_final: 0.8951 (mm) REVERT: B 636 GLN cc_start: 0.8539 (tp40) cc_final: 0.8278 (tp40) REVERT: B 641 LEU cc_start: 0.8366 (tp) cc_final: 0.7829 (tp) REVERT: B 653 LEU cc_start: 0.8220 (mt) cc_final: 0.7915 (mt) REVERT: B 676 MET cc_start: 0.7729 (ppp) cc_final: 0.7238 (ppp) REVERT: B 696 ASP cc_start: 0.8465 (t0) cc_final: 0.8263 (t0) outliers start: 1 outliers final: 1 residues processed: 251 average time/residue: 0.2343 time to fit residues: 75.9817 Evaluate side-chains 246 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 245 time to evaluate : 0.870 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 62 optimal weight: 1.9990 chunk 99 optimal weight: 1.9990 chunk 46 optimal weight: 4.9990 chunk 51 optimal weight: 0.8980 chunk 82 optimal weight: 0.6980 chunk 66 optimal weight: 0.7980 chunk 31 optimal weight: 0.2980 chunk 52 optimal weight: 0.3980 chunk 58 optimal weight: 6.9990 chunk 69 optimal weight: 2.9990 chunk 78 optimal weight: 0.4980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN B 513 HIS B 626 GLN B 693 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.118991 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.093091 restraints weight = 22189.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.095752 restraints weight = 15975.007| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.097839 restraints weight = 12355.993| |-----------------------------------------------------------------------------| r_work (final): 0.3713 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7310 moved from start: 0.4267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 8159 Z= 0.207 Angle : 0.770 12.860 11146 Z= 0.372 Chirality : 0.039 0.157 1413 Planarity : 0.006 0.117 1469 Dihedral : 4.976 31.359 1264 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.11 % Allowed : 12.25 % Favored : 87.64 % Rotamer: Outliers : 0.17 % Allowed : 0.33 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % 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 (0.29), residues: 890 helix: 0.65 (0.21), residues: 623 sheet: None (None), residues: 0 loop : -4.32 (0.33), residues: 267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 87 HIS 0.004 0.001 HIS A 351 PHE 0.021 0.002 PHE A 297 TYR 0.021 0.002 TYR B 498 ARG 0.026 0.001 ARG B 554 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1780 Ramachandran restraints generated. 890 Oldfield, 0 Emsley, 890 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 252 time to evaluate : 0.793 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.8515 (mmt-90) cc_final: 0.8147 (mmt180) REVERT: A 27 HIS cc_start: 0.8487 (m90) cc_final: 0.8130 (m90) REVERT: A 59 PHE cc_start: 0.7540 (t80) cc_final: 0.7121 (t80) REVERT: A 104 MET cc_start: 0.8707 (mmm) cc_final: 0.8343 (mmm) REVERT: A 108 GLU cc_start: 0.8296 (pt0) cc_final: 0.7897 (pt0) REVERT: A 118 MET cc_start: 0.7802 (tpt) cc_final: 0.7403 (tpt) REVERT: A 130 GLU cc_start: 0.7897 (mp0) cc_final: 0.7295 (pm20) REVERT: A 133 LEU cc_start: 0.8013 (mp) cc_final: 0.7625 (mp) REVERT: A 137 MET cc_start: 0.7325 (tmm) cc_final: 0.6722 (tmm) REVERT: A 186 ARG cc_start: 0.8216 (ttp80) cc_final: 0.7738 (ttp80) REVERT: A 190 GLU cc_start: 0.8367 (tt0) cc_final: 0.7745 (pt0) REVERT: A 191 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7452 (mm-30) REVERT: A 194 ARG cc_start: 0.8640 (mmt180) cc_final: 0.8264 (mmp80) REVERT: A 220 LYS cc_start: 0.8481 (mmpt) cc_final: 0.8035 (mmpt) REVERT: A 237 ARG cc_start: 0.8003 (tpp80) cc_final: 0.7700 (tpp80) REVERT: A 264 MET cc_start: 0.5914 (tpp) cc_final: 0.5643 (tpp) REVERT: A 265 GLU cc_start: 0.8116 (pp20) cc_final: 0.7719 (tm-30) REVERT: A 297 PHE cc_start: 0.7268 (m-80) cc_final: 0.6976 (m-80) REVERT: A 314 MET cc_start: 0.6414 (ppp) cc_final: 0.6009 (ppp) REVERT: A 334 GLN cc_start: 0.7628 (tm-30) cc_final: 0.7042 (tm-30) REVERT: A 337 LYS cc_start: 0.8543 (mttp) cc_final: 0.8305 (ttmm) REVERT: A 338 GLU cc_start: 0.7833 (mp0) cc_final: 0.6534 (mp0) REVERT: A 359 HIS cc_start: 0.8239 (t70) cc_final: 0.7610 (t70) REVERT: A 362 LYS cc_start: 0.9081 (mttp) cc_final: 0.8855 (mttp) REVERT: A 373 GLU cc_start: 0.7705 (pm20) cc_final: 0.6689 (pt0) REVERT: A 380 ARG cc_start: 0.8484 (mpt180) cc_final: 0.8119 (mmt180) REVERT: A 387 MET cc_start: 0.7500 (ptp) cc_final: 0.7209 (ptp) REVERT: A 388 MET cc_start: 0.7018 (ppp) cc_final: 0.6650 (ppp) REVERT: A 403 ARG cc_start: 0.8608 (ttm-80) cc_final: 0.8099 (ttt90) REVERT: A 404 ARG cc_start: 0.8701 (mmt180) cc_final: 0.8287 (mmt180) REVERT: A 448 ASP cc_start: 0.8422 (t70) cc_final: 0.8155 (t70) REVERT: B 358 PHE cc_start: 0.8728 (m-10) cc_final: 0.8475 (m-10) REVERT: B 372 ASP cc_start: 0.9163 (m-30) cc_final: 0.8908 (m-30) REVERT: B 380 SER cc_start: 0.8839 (t) cc_final: 0.8303 (m) REVERT: B 414 LYS cc_start: 0.8283 (tppt) cc_final: 0.7891 (tppt) REVERT: B 417 PHE cc_start: 0.6827 (t80) cc_final: 0.6310 (t80) REVERT: B 426 GLN cc_start: 0.7687 (mt0) cc_final: 0.7157 (mt0) REVERT: B 427 ARG cc_start: 0.8616 (mmm160) cc_final: 0.8095 (mmm160) REVERT: B 497 TYR cc_start: 0.7784 (m-80) cc_final: 0.7527 (m-80) REVERT: B 524 MET cc_start: 0.8726 (mtt) cc_final: 0.8125 (mmm) REVERT: B 525 ILE cc_start: 0.8755 (mm) cc_final: 0.8473 (mm) REVERT: B 526 LEU cc_start: 0.8748 (mm) cc_final: 0.8434 (mt) REVERT: B 549 ASN cc_start: 0.8444 (m-40) cc_final: 0.7896 (t0) REVERT: B 564 TYR cc_start: 0.7423 (m-10) cc_final: 0.7116 (m-10) REVERT: B 630 GLN cc_start: 0.8922 (mm110) cc_final: 0.7845 (mm-40) REVERT: B 631 LEU cc_start: 0.9126 (mt) cc_final: 0.8906 (mm) REVERT: B 636 GLN cc_start: 0.8342 (tp40) cc_final: 0.8139 (tp40) REVERT: B 641 LEU cc_start: 0.8394 (tp) cc_final: 0.7917 (tp) REVERT: B 653 LEU cc_start: 0.8136 (mt) cc_final: 0.7880 (mt) REVERT: B 672 THR cc_start: 0.8884 (p) cc_final: 0.8581 (p) REVERT: B 676 MET cc_start: 0.7767 (ppp) cc_final: 0.7244 (ppp) REVERT: B 696 ASP cc_start: 0.8456 (t0) cc_final: 0.8248 (t0) outliers start: 1 outliers final: 1 residues processed: 252 average time/residue: 0.2403 time to fit residues: 78.4425 Evaluate side-chains 239 residues out of total 784 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 238 time to evaluate : 0.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 46 optimal weight: 4.9990 chunk 95 optimal weight: 1.9990 chunk 81 optimal weight: 0.6980 chunk 42 optimal weight: 6.9990 chunk 64 optimal weight: 0.0270 chunk 17 optimal weight: 2.9990 chunk 43 optimal weight: 0.9980 chunk 65 optimal weight: 0.9980 chunk 77 optimal weight: 3.9990 chunk 108 optimal weight: 2.9990 chunk 112 optimal weight: 7.9990 overall best weight: 0.9440 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN B 513 HIS B 626 GLN ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.117109 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.091525 restraints weight = 22573.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.094189 restraints weight = 16358.927| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.096282 restraints weight = 12645.501| |-----------------------------------------------------------------------------| r_work (final): 0.3629 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7350 moved from start: 0.4329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 8159 Z= 0.258 Angle : 0.802 9.781 11146 Z= 0.394 Chirality : 0.040 0.178 1413 Planarity : 0.006 0.118 1469 Dihedral : 5.145 31.725 1264 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.71 % Favored : 86.29 % Rotamer: Outliers : 0.17 % Allowed : 0.67 % Favored : 99.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.78 % 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: -1.38 (0.28), residues: 890 helix: 0.44 (0.20), residues: 622 sheet: None (None), residues: 0 loop : -4.33 (0.33), residues: 268 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 87 HIS 0.008 0.001 HIS A 351 PHE 0.024 0.002 PHE A 297 TYR 0.025 0.002 TYR B 498 ARG 0.022 0.001 ARG B 554 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2975.68 seconds wall clock time: 54 minutes 0.65 seconds (3240.65 seconds total)