Starting phenix.real_space_refine on Wed May 8 07:40:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rgh_19133/05_2024/8rgh_19133.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.017 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 6123 2.51 5 N 1711 2.21 5 O 1814 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 185": "NH1" <-> "NH2" Residue "A ARG 194": "NH1" <-> "NH2" Residue "A ARG 207": "NH1" <-> "NH2" Residue "A ARG 236": "NH1" <-> "NH2" Residue "A ARG 247": "NH1" <-> "NH2" Residue "A ARG 261": "NH1" <-> "NH2" Residue "A ARG 308": "NH1" <-> "NH2" Residue "A ARG 330": "NH1" <-> "NH2" Residue "A ARG 338": "NH1" <-> "NH2" Residue "A ARG 360": "NH1" <-> "NH2" Residue "A PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 430": "NH1" <-> "NH2" Residue "A ARG 441": "NH1" <-> "NH2" Residue "A ARG 447": "NH1" <-> "NH2" Residue "A ARG 456": "NH1" <-> "NH2" Residue "A ARG 462": "NH1" <-> "NH2" Residue "A ARG 464": "NH1" <-> "NH2" Residue "A ARG 490": "NH1" <-> "NH2" Residue "A ARG 514": "NH1" <-> "NH2" Residue "A ARG 540": "NH1" <-> "NH2" Residue "A ARG 550": "NH1" <-> "NH2" Residue "A ARG 560": "NH1" <-> "NH2" Residue "A ARG 578": "NH1" <-> "NH2" Residue "A ARG 584": "NH1" <-> "NH2" Residue "A ARG 587": "NH1" <-> "NH2" Residue "A ARG 636": "NH1" <-> "NH2" Residue "A ARG 684": "NH1" <-> "NH2" Residue "A ARG 690": "NH1" <-> "NH2" Residue "A ARG 693": "NH1" <-> "NH2" Residue "A ARG 713": "NH1" <-> "NH2" Residue "A ARG 717": "NH1" <-> "NH2" Residue "A ARG 726": "NH1" <-> "NH2" Residue "C ARG 587": "NH1" <-> "NH2" Residue "C ARG 593": "NH1" <-> "NH2" Residue "C ARG 607": "NH1" <-> "NH2" Residue "C ARG 617": "NH1" <-> "NH2" Residue "C ARG 621": "NH1" <-> "NH2" Residue "C ARG 642": "NH1" <-> "NH2" Residue "C ARG 651": "NH1" <-> "NH2" Residue "C ARG 654": "NH1" <-> "NH2" Residue "C ARG 727": "NH1" <-> "NH2" Residue "C ARG 731": "NH1" <-> "NH2" Residue "C ARG 746": "NH1" <-> "NH2" Residue "C ARG 762": "NH1" <-> "NH2" Residue "C ARG 835": "NH1" <-> "NH2" Residue "C ARG 890": "NH1" <-> "NH2" Residue "C ARG 894": "NH1" <-> "NH2" Residue "C ARG 908": "NH1" <-> "NH2" Residue "C PHE 917": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 935": "NH1" <-> "NH2" Residue "C ARG 966": "NH1" <-> "NH2" Residue "C ARG 1001": "NH1" <-> "NH2" Residue "C ARG 1025": "NH1" <-> "NH2" Residue "C ARG 1037": "NH1" <-> "NH2" Residue "C ARG 1038": "NH1" <-> "NH2" Residue "C ARG 1049": "NH1" <-> "NH2" Residue "C ARG 1051": "NH1" <-> "NH2" Residue "E ARG 313": "NH1" <-> "NH2" Residue "E ARG 326": "NH1" <-> "NH2" Residue "E ARG 338": "NH1" <-> "NH2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5322/modules/chem_data/mon_lib" Total number of atoms: 9682 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 4757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 577, 4757 Classifications: {'peptide': 577} Link IDs: {'PTRANS': 18, 'TRANS': 558} Chain breaks: 3 Chain: "C" Number of atoms: 3615 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 3615 Classifications: {'peptide': 467} Link IDs: {'PCIS': 2, 'PTRANS': 25, 'TRANS': 439} Chain breaks: 1 Chain: "D" Number of atoms: 150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 150 Classifications: {'peptide': 30} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 1, 'TRANS': 28} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 139 Unresolved non-hydrogen dihedrals: 93 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 70 Chain: "E" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 236 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 1, 'TRANS': 25} Chain: "G" Number of atoms: 462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 462 Classifications: {'peptide': 93} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 5, 'TRANS': 87} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 291 Unresolved non-hydrogen angles: 370 Unresolved non-hydrogen dihedrals: 231 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 6, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 139 Chain: "H" Number of atoms: 462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 462 Classifications: {'peptide': 93} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 5, 'TRANS': 87} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 291 Unresolved non-hydrogen angles: 370 Unresolved non-hydrogen dihedrals: 231 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 6, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 139 Time building chain proxies: 5.41, per 1000 atoms: 0.56 Number of scatterers: 9682 At special positions: 0 Unit cell: (100.188, 94.392, 129.168, 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 1814 8.00 N 1711 7.00 C 6123 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.59 Conformation dependent library (CDL) restraints added in 1.7 seconds 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2466 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 10 sheets defined 52.9% alpha, 14.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.95 Creating SS restraints... Processing helix chain 'A' and resid 172 through 186 Processing helix chain 'A' and resid 188 through 211 removed outlier: 3.547A pdb=" N THR A 204 " --> pdb=" O GLU A 200 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE A 205 " --> pdb=" O LEU A 201 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU A 208 " --> pdb=" O THR A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 215 Processing helix chain 'A' and resid 216 through 237 removed outlier: 3.523A pdb=" N GLU A 225 " --> pdb=" O VAL A 221 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 269 Processing helix chain 'A' and resid 276 through 304 removed outlier: 3.841A pdb=" N VAL A 280 " --> pdb=" O PRO A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 309 Processing helix chain 'A' and resid 322 through 348 Processing helix chain 'A' and resid 351 through 366 removed outlier: 3.711A pdb=" N ILE A 355 " --> pdb=" O SER A 351 " (cutoff:3.500A) Proline residue: A 364 - end of helix Processing helix chain 'A' and resid 377 through 410 Proline residue: A 394 - end of helix removed outlier: 3.628A pdb=" N LYS A 402 " --> pdb=" O LYS A 398 " (cutoff:3.500A) Processing helix chain 'A' and resid 413 through 424 Processing helix chain 'A' and resid 424 through 429 Processing helix chain 'A' and resid 430 through 437 Processing helix chain 'A' and resid 437 through 465 Processing helix chain 'A' and resid 481 through 507 Processing helix chain 'A' and resid 512 through 546 Processing helix chain 'A' and resid 576 through 593 removed outlier: 4.112A pdb=" N VAL A 580 " --> pdb=" O SER A 576 " (cutoff:3.500A) Processing helix chain 'A' and resid 597 through 630 removed outlier: 3.940A pdb=" N ASP A 628 " --> pdb=" O TYR A 624 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N GLN A 629 " --> pdb=" O ASN A 625 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN A 630 " --> pdb=" O SER A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 635 through 654 removed outlier: 3.858A pdb=" N MET A 639 " --> pdb=" O GLN A 635 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLN A 641 " --> pdb=" O PRO A 637 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N SER A 642 " --> pdb=" O MET A 638 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ILE A 650 " --> pdb=" O PHE A 646 " (cutoff:3.500A) Processing helix chain 'A' and resid 667 through 708 Processing helix chain 'A' and resid 711 through 713 No H-bonds generated for 'chain 'A' and resid 711 through 713' Processing helix chain 'A' and resid 714 through 735 Processing helix chain 'A' and resid 738 through 770 removed outlier: 3.870A pdb=" N MET A 742 " --> pdb=" O GLN A 738 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA A 744 " --> pdb=" O SER A 740 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU A 768 " --> pdb=" O GLY A 764 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASN A 769 " --> pdb=" O LEU A 765 " (cutoff:3.500A) Processing helix chain 'C' and resid 578 through 585 Processing helix chain 'C' and resid 585 through 611 Processing helix chain 'C' and resid 669 through 674 Processing helix chain 'C' and resid 753 through 755 No H-bonds generated for 'chain 'C' and resid 753 through 755' Processing helix chain 'C' and resid 845 through 850 Processing helix chain 'C' and resid 1036 through 1041 Processing helix chain 'C' and resid 1045 through 1057 Processing helix chain 'D' and resid 105 through 129 Processing helix chain 'E' and resid 319 through 339 Processing helix chain 'G' and resid 4 through 13 Processing helix chain 'G' and resid 35 through 61 Processing helix chain 'H' and resid 4 through 13 Processing helix chain 'H' and resid 35 through 61 Processing sheet with id=AA1, first strand: chain 'A' and resid 562 through 564 Processing sheet with id=AA2, first strand: chain 'C' and resid 629 through 632 removed outlier: 4.521A pdb=" N ILE C1030 " --> pdb=" O LEU C 632 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA C1004 " --> pdb=" O ALA C1024 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 644 through 649 removed outlier: 4.060A pdb=" N SER C 646 " --> pdb=" O VAL C 660 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N VAL C 660 " --> pdb=" O SER C 646 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL C 677 " --> pdb=" O HIS C 661 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 699 through 704 Processing sheet with id=AA5, first strand: chain 'C' and resid 735 through 738 Processing sheet with id=AA6, first strand: chain 'C' and resid 765 through 771 removed outlier: 3.672A pdb=" N ALA C 767 " --> pdb=" O LEU C 802 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN C 809 " --> pdb=" O SER C 801 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 863 through 868 removed outlier: 4.210A pdb=" N ASN C 865 " --> pdb=" O GLY C 879 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 912 through 917 removed outlier: 6.971A pdb=" N GLY C 928 " --> pdb=" O ASN C 913 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N ILE C 915 " --> pdb=" O LEU C 926 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU C 926 " --> pdb=" O ILE C 915 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N PHE C 917 " --> pdb=" O ILE C 924 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N ILE C 924 " --> pdb=" O PHE C 917 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 957 through 962 removed outlier: 3.595A pdb=" N GLY C 959 " --> pdb=" O GLN C 973 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASN C 978 " --> pdb=" O ASP C 974 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'G' and resid 29 through 32 removed outlier: 6.538A pdb=" N VAL G 22 " --> pdb=" O ILE G 30 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N SER G 32 " --> pdb=" O ILE G 20 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N ILE G 20 " --> pdb=" O SER G 32 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N THR G 67 " --> pdb=" O PRO G 82 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N LEU G 66 " --> pdb=" O SER H 73 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N SER H 73 " --> pdb=" O LEU G 66 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N PHE G 68 " --> pdb=" O ILE H 71 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ILE H 71 " --> pdb=" O PHE G 68 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ARG G 70 " --> pdb=" O LEU H 69 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU H 69 " --> pdb=" O ARG G 70 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ARG G 72 " --> pdb=" O THR H 67 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N THR H 67 " --> pdb=" O PRO H 82 " (cutoff:3.500A) 628 hydrogen bonds defined for protein. 1845 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: 2.95 Time building geometry restraints manager: 3.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2569 1.33 - 1.46: 1796 1.46 - 1.58: 5448 1.58 - 1.70: 0 1.70 - 1.82: 51 Bond restraints: 9864 Sorted by residual: bond pdb=" CZ ARG C 966 " pdb=" NH2 ARG C 966 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 9.73e+00 bond pdb=" CZ ARG C 727 " pdb=" NH2 ARG C 727 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.52e+00 bond pdb=" CZ ARG C 835 " pdb=" NH2 ARG C 835 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.40e+00 bond pdb=" CZ ARG C 731 " pdb=" NH2 ARG C 731 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.26e+00 bond pdb=" CZ ARG C 935 " pdb=" NH2 ARG C 935 " ideal model delta sigma weight residual 1.330 1.292 0.038 1.30e-02 5.92e+03 8.64e+00 ... (remaining 9859 not shown) Histogram of bond angle deviations from ideal: 97.25 - 104.86: 163 104.86 - 112.47: 4505 112.47 - 120.08: 4498 120.08 - 127.69: 4119 127.69 - 135.30: 119 Bond angle restraints: 13404 Sorted by residual: angle pdb=" CA ASN A 605 " pdb=" CB ASN A 605 " pdb=" CG ASN A 605 " ideal model delta sigma weight residual 112.60 119.19 -6.59 1.00e+00 1.00e+00 4.34e+01 angle pdb=" CA ASP C 803 " pdb=" CB ASP C 803 " pdb=" CG ASP C 803 " ideal model delta sigma weight residual 112.60 119.04 -6.44 1.00e+00 1.00e+00 4.15e+01 angle pdb=" N ALA C 610 " pdb=" CA ALA C 610 " pdb=" C ALA C 610 " ideal model delta sigma weight residual 111.40 119.12 -7.72 1.22e+00 6.72e-01 4.01e+01 angle pdb=" C ALA C 714 " pdb=" N GLY C 715 " pdb=" CA GLY C 715 " ideal model delta sigma weight residual 122.18 126.34 -4.16 6.90e-01 2.10e+00 3.64e+01 angle pdb=" N GLU A 493 " pdb=" CA GLU A 493 " pdb=" CB GLU A 493 " ideal model delta sigma weight residual 110.12 118.72 -8.60 1.47e+00 4.63e-01 3.42e+01 ... (remaining 13399 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.41: 5423 17.41 - 34.82: 424 34.82 - 52.22: 77 52.22 - 69.63: 14 69.63 - 87.04: 14 Dihedral angle restraints: 5952 sinusoidal: 2185 harmonic: 3767 Sorted by residual: dihedral pdb=" CA LEU C 765 " pdb=" C LEU C 765 " pdb=" N GLN C 766 " pdb=" CA GLN C 766 " ideal model delta harmonic sigma weight residual 180.00 150.26 29.74 0 5.00e+00 4.00e-02 3.54e+01 dihedral pdb=" CA LEU C 632 " pdb=" C LEU C 632 " pdb=" N ASN C 633 " pdb=" CA ASN C 633 " ideal model delta harmonic sigma weight residual 180.00 -150.55 -29.45 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA GLY H 19 " pdb=" C GLY H 19 " pdb=" N ILE H 20 " pdb=" CA ILE H 20 " ideal model delta harmonic sigma weight residual 180.00 150.57 29.43 0 5.00e+00 4.00e-02 3.46e+01 ... (remaining 5949 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.120: 1210 0.120 - 0.241: 305 0.241 - 0.361: 24 0.361 - 0.482: 2 0.482 - 0.602: 1 Chirality restraints: 1542 Sorted by residual: chirality pdb=" CA MET A 639 " pdb=" N MET A 639 " pdb=" C MET A 639 " pdb=" CB MET A 639 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 9.07e+00 chirality pdb=" CA GLU A 274 " pdb=" N GLU A 274 " pdb=" C GLU A 274 " pdb=" CB GLU A 274 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.22e+00 chirality pdb=" CA ASP A 509 " pdb=" N ASP A 509 " pdb=" C ASP A 509 " pdb=" CB ASP A 509 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.34e+00 ... (remaining 1539 not shown) Planarity restraints: 1742 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 197 " 0.149 2.00e-02 2.50e+03 7.82e-02 1.22e+02 pdb=" CG TYR A 197 " -0.057 2.00e-02 2.50e+03 pdb=" CD1 TYR A 197 " -0.059 2.00e-02 2.50e+03 pdb=" CD2 TYR A 197 " -0.076 2.00e-02 2.50e+03 pdb=" CE1 TYR A 197 " -0.041 2.00e-02 2.50e+03 pdb=" CE2 TYR A 197 " -0.026 2.00e-02 2.50e+03 pdb=" CZ TYR A 197 " 0.003 2.00e-02 2.50e+03 pdb=" OH TYR A 197 " 0.109 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 982 " 0.130 2.00e-02 2.50e+03 6.89e-02 1.19e+02 pdb=" CG TRP C 982 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TRP C 982 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TRP C 982 " -0.078 2.00e-02 2.50e+03 pdb=" NE1 TRP C 982 " -0.047 2.00e-02 2.50e+03 pdb=" CE2 TRP C 982 " -0.026 2.00e-02 2.50e+03 pdb=" CE3 TRP C 982 " -0.086 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 982 " 0.079 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 982 " -0.017 2.00e-02 2.50e+03 pdb=" CH2 TRP C 982 " 0.079 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 314 " -0.121 2.00e-02 2.50e+03 6.70e-02 1.12e+02 pdb=" CG TRP A 314 " 0.012 2.00e-02 2.50e+03 pdb=" CD1 TRP A 314 " 0.010 2.00e-02 2.50e+03 pdb=" CD2 TRP A 314 " 0.073 2.00e-02 2.50e+03 pdb=" NE1 TRP A 314 " 0.047 2.00e-02 2.50e+03 pdb=" CE2 TRP A 314 " 0.025 2.00e-02 2.50e+03 pdb=" CE3 TRP A 314 " 0.092 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 314 " -0.073 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 314 " 0.022 2.00e-02 2.50e+03 pdb=" CH2 TRP A 314 " -0.086 2.00e-02 2.50e+03 ... (remaining 1739 not shown) Histogram of nonbonded interaction distances: 2.50 - 2.98: 4555 2.98 - 3.46: 10550 3.46 - 3.94: 15499 3.94 - 4.42: 16937 4.42 - 4.90: 28428 Nonbonded interactions: 75969 Sorted by model distance: nonbonded pdb=" OE2 GLU A 175 " pdb=" OH TYR A 243 " model vdw 2.504 2.440 nonbonded pdb=" OG SER C 763 " pdb=" OD2 ASP C 803 " model vdw 2.551 2.440 nonbonded pdb=" OG SER C 626 " pdb=" O HIS C1034 " model vdw 2.559 2.440 nonbonded pdb=" OG SER A 351 " pdb=" OE1 GLU A 353 " model vdw 2.561 2.440 nonbonded pdb=" O ASN A 211 " pdb=" OG SER A 214 " model vdw 2.572 2.440 ... (remaining 75964 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.830 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.000 Extract box with map and model: 5.990 Check model and map are aligned: 0.080 Set scattering table: 0.100 Process input model: 28.160 Find NCS groups from input model: 0.320 Set up NCS constraints: 0.050 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:2.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 39.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6675 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 : 0.012 0.041 9864 Z= 0.772 Angle : 1.877 9.034 13404 Z= 1.280 Chirality : 0.100 0.602 1542 Planarity : 0.018 0.208 1742 Dihedral : 14.042 87.037 3486 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 0.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 0.00 % Allowed : 0.84 % Favored : 99.16 % Cbeta Deviations : 0.32 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.05 (0.21), residues: 1267 helix: -0.14 (0.17), residues: 620 sheet: -0.28 (0.35), residues: 191 loop : -1.52 (0.28), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.130 0.033 TRP C 982 HIS 0.020 0.004 HIS C 648 PHE 0.082 0.018 PHE A 344 TYR 0.149 0.024 TYR A 197 ARG 0.021 0.002 ARG C 731 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 142 time to evaluate : 1.245 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 ILE cc_start: 0.7965 (pt) cc_final: 0.7044 (pt) REVERT: A 222 ASP cc_start: 0.7761 (t70) cc_final: 0.7415 (t70) REVERT: C 1008 VAL cc_start: 0.6972 (t) cc_final: 0.6669 (t) outliers start: 0 outliers final: 0 residues processed: 142 average time/residue: 0.2977 time to fit residues: 54.9416 Evaluate side-chains 83 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 83 time to evaluate : 1.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 106 optimal weight: 0.7980 chunk 95 optimal weight: 7.9990 chunk 52 optimal weight: 7.9990 chunk 32 optimal weight: 0.0000 chunk 64 optimal weight: 1.9990 chunk 51 optimal weight: 4.9990 chunk 98 optimal weight: 6.9990 chunk 38 optimal weight: 1.9990 chunk 60 optimal weight: 4.9990 chunk 73 optimal weight: 2.9990 chunk 114 optimal weight: 6.9990 overall best weight: 1.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 271 ASN A 641 GLN A 762 GLN C 690 GLN C 733 HIS C 973 GLN C1033 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6641 moved from start: 0.3058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 9864 Z= 0.214 Angle : 0.670 8.068 13404 Z= 0.363 Chirality : 0.043 0.177 1542 Planarity : 0.004 0.046 1742 Dihedral : 6.298 31.471 1359 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.16 % Favored : 96.69 % Rotamer: Outliers : 1.15 % Allowed : 6.50 % Favored : 92.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.23), residues: 1267 helix: 1.72 (0.19), residues: 619 sheet: -0.51 (0.33), residues: 231 loop : -0.88 (0.31), residues: 417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 273 HIS 0.012 0.002 HIS C 648 PHE 0.021 0.002 PHE C 970 TYR 0.015 0.002 TYR A 197 ARG 0.006 0.001 ARG E 338 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 99 time to evaluate : 1.168 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 222 ASP cc_start: 0.7754 (t70) cc_final: 0.7447 (t70) REVERT: A 638 MET cc_start: 0.8178 (mtt) cc_final: 0.7944 (mtt) REVERT: A 707 MET cc_start: 0.7591 (ttt) cc_final: 0.7375 (ttt) REVERT: C 792 MET cc_start: 0.2161 (pmm) cc_final: 0.1528 (ptt) REVERT: C 848 ASP cc_start: 0.7567 (OUTLIER) cc_final: 0.7200 (t0) REVERT: C 882 MET cc_start: 0.7632 (mmm) cc_final: 0.7416 (tpt) REVERT: C 965 THR cc_start: 0.8024 (p) cc_final: 0.7786 (t) REVERT: C 1008 VAL cc_start: 0.6843 (t) cc_final: 0.6589 (t) outliers start: 11 outliers final: 3 residues processed: 105 average time/residue: 0.2790 time to fit residues: 39.5683 Evaluate side-chains 86 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 82 time to evaluate : 1.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 294 TRP Chi-restraints excluded: chain C residue 848 ASP Chi-restraints excluded: chain C residue 958 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 63 optimal weight: 0.4980 chunk 35 optimal weight: 3.9990 chunk 95 optimal weight: 6.9990 chunk 77 optimal weight: 0.8980 chunk 31 optimal weight: 2.9990 chunk 114 optimal weight: 30.0000 chunk 123 optimal weight: 5.9990 chunk 102 optimal weight: 2.9990 chunk 113 optimal weight: 0.9990 chunk 39 optimal weight: 5.9990 chunk 91 optimal weight: 0.7980 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 271 ASN A 312 HIS ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 619 GLN C 631 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6637 moved from start: 0.3700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9864 Z= 0.179 Angle : 0.594 7.218 13404 Z= 0.317 Chirality : 0.042 0.166 1542 Planarity : 0.004 0.051 1742 Dihedral : 5.549 30.288 1359 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 11.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 1.68 % Allowed : 8.70 % Favored : 89.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.23), residues: 1267 helix: 2.00 (0.19), residues: 620 sheet: -0.35 (0.34), residues: 215 loop : -0.81 (0.30), residues: 432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 273 HIS 0.008 0.002 HIS A 184 PHE 0.019 0.002 PHE C 970 TYR 0.021 0.002 TYR A 761 ARG 0.005 0.000 ARG A 717 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 96 time to evaluate : 1.199 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 209 PHE cc_start: 0.7874 (m-80) cc_final: 0.7567 (m-80) REVERT: A 222 ASP cc_start: 0.7715 (t70) cc_final: 0.7478 (t70) REVERT: A 438 MET cc_start: 0.6390 (tpt) cc_final: 0.6178 (tpp) REVERT: A 638 MET cc_start: 0.8328 (mtt) cc_final: 0.7960 (mtt) REVERT: A 707 MET cc_start: 0.7595 (ttt) cc_final: 0.7361 (ttt) REVERT: C 599 MET cc_start: 0.7726 (tpp) cc_final: 0.7461 (mtp) REVERT: C 848 ASP cc_start: 0.7570 (OUTLIER) cc_final: 0.7223 (t0) REVERT: C 882 MET cc_start: 0.7399 (mmm) cc_final: 0.7181 (tpt) REVERT: C 1008 VAL cc_start: 0.6635 (t) cc_final: 0.6390 (t) outliers start: 16 outliers final: 6 residues processed: 104 average time/residue: 0.2774 time to fit residues: 39.8578 Evaluate side-chains 85 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 78 time to evaluate : 1.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 294 TRP Chi-restraints excluded: chain C residue 702 CYS Chi-restraints excluded: chain C residue 848 ASP Chi-restraints excluded: chain C residue 884 LEU Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 978 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 113 optimal weight: 7.9990 chunk 86 optimal weight: 6.9990 chunk 59 optimal weight: 2.9990 chunk 12 optimal weight: 0.9980 chunk 54 optimal weight: 10.0000 chunk 76 optimal weight: 7.9990 chunk 115 optimal weight: 9.9990 chunk 121 optimal weight: 5.9990 chunk 60 optimal weight: 5.9990 chunk 109 optimal weight: 8.9990 chunk 32 optimal weight: 8.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 316 ASN A 341 HIS ** A 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 517 HIS ** A 619 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 622 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 747 GLN ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 619 GLN C 631 GLN ** C 761 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 862 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6945 moved from start: 0.4447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 9864 Z= 0.404 Angle : 0.789 9.470 13404 Z= 0.421 Chirality : 0.047 0.184 1542 Planarity : 0.005 0.055 1742 Dihedral : 6.361 32.805 1359 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 22.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 2.10 % Allowed : 11.11 % Favored : 86.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.23), residues: 1267 helix: 1.29 (0.20), residues: 622 sheet: -1.16 (0.32), residues: 225 loop : -1.02 (0.30), residues: 420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP A 273 HIS 0.018 0.003 HIS A 622 PHE 0.021 0.003 PHE C 876 TYR 0.025 0.002 TYR A 761 ARG 0.007 0.001 ARG E 338 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 77 time to evaluate : 1.299 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 209 PHE cc_start: 0.8192 (m-80) cc_final: 0.7974 (m-80) REVERT: A 638 MET cc_start: 0.8745 (mtt) cc_final: 0.8158 (mtt) REVERT: A 707 MET cc_start: 0.7813 (ttt) cc_final: 0.7484 (ttt) REVERT: A 711 LEU cc_start: 0.8102 (tp) cc_final: 0.7812 (mp) REVERT: C 1008 VAL cc_start: 0.7078 (t) cc_final: 0.6744 (t) REVERT: E 317 TYR cc_start: 0.7959 (m-10) cc_final: 0.7636 (m-10) outliers start: 20 outliers final: 13 residues processed: 89 average time/residue: 0.2958 time to fit residues: 35.6589 Evaluate side-chains 85 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 72 time to evaluate : 1.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 294 TRP Chi-restraints excluded: chain A residue 575 TYR Chi-restraints excluded: chain C residue 694 ILE Chi-restraints excluded: chain C residue 799 ILE Chi-restraints excluded: chain C residue 884 LEU Chi-restraints excluded: chain C residue 895 VAL Chi-restraints excluded: chain C residue 911 LYS Chi-restraints excluded: chain C residue 949 ASP Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 978 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 101 optimal weight: 0.8980 chunk 69 optimal weight: 1.9990 chunk 1 optimal weight: 5.9990 chunk 90 optimal weight: 6.9990 chunk 50 optimal weight: 3.9990 chunk 103 optimal weight: 7.9990 chunk 84 optimal weight: 0.2980 chunk 0 optimal weight: 0.9990 chunk 62 optimal weight: 0.6980 chunk 109 optimal weight: 8.9990 chunk 30 optimal weight: 1.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 619 GLN C 631 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6741 moved from start: 0.4645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 9864 Z= 0.166 Angle : 0.582 7.871 13404 Z= 0.306 Chirality : 0.041 0.139 1542 Planarity : 0.004 0.041 1742 Dihedral : 5.276 27.729 1359 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 13.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 2.10 % Allowed : 11.64 % Favored : 86.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.24), residues: 1267 helix: 1.85 (0.20), residues: 630 sheet: -0.90 (0.32), residues: 218 loop : -0.80 (0.31), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP A 273 HIS 0.007 0.001 HIS A 759 PHE 0.019 0.002 PHE C 970 TYR 0.013 0.001 TYR A 761 ARG 0.004 0.000 ARG A 717 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 86 time to evaluate : 1.205 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 293 GLN cc_start: 0.8779 (pt0) cc_final: 0.8411 (pm20) REVERT: A 638 MET cc_start: 0.8483 (mtt) cc_final: 0.8015 (mtt) REVERT: C 924 ILE cc_start: 0.7564 (pt) cc_final: 0.7239 (pt) REVERT: C 1008 VAL cc_start: 0.6622 (t) cc_final: 0.6286 (t) REVERT: E 317 TYR cc_start: 0.7871 (m-10) cc_final: 0.7517 (m-10) REVERT: E 334 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8538 (pt0) outliers start: 20 outliers final: 13 residues processed: 100 average time/residue: 0.2661 time to fit residues: 36.6529 Evaluate side-chains 92 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 79 time to evaluate : 1.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 294 TRP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain C residue 702 CYS Chi-restraints excluded: chain C residue 797 PHE Chi-restraints excluded: chain C residue 848 ASP Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 884 LEU Chi-restraints excluded: chain C residue 911 LYS Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 978 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 40 optimal weight: 3.9990 chunk 109 optimal weight: 10.0000 chunk 24 optimal weight: 9.9990 chunk 71 optimal weight: 4.9990 chunk 30 optimal weight: 9.9990 chunk 121 optimal weight: 5.9990 chunk 101 optimal weight: 0.9990 chunk 56 optimal weight: 10.0000 chunk 10 optimal weight: 0.0170 chunk 64 optimal weight: 5.9990 chunk 117 optimal weight: 5.9990 overall best weight: 3.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 619 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 708 ASN ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6897 moved from start: 0.4999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 9864 Z= 0.304 Angle : 0.671 7.062 13404 Z= 0.356 Chirality : 0.044 0.164 1542 Planarity : 0.004 0.048 1742 Dihedral : 5.579 24.974 1359 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 18.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 1.89 % Allowed : 13.73 % Favored : 84.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.24), residues: 1267 helix: 1.61 (0.20), residues: 626 sheet: -1.36 (0.31), residues: 232 loop : -0.94 (0.31), residues: 409 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP A 273 HIS 0.014 0.002 HIS A 622 PHE 0.027 0.002 PHE A 347 TYR 0.017 0.002 TYR A 761 ARG 0.005 0.001 ARG E 338 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 78 time to evaluate : 1.217 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 1008 VAL cc_start: 0.6651 (OUTLIER) cc_final: 0.6247 (t) REVERT: E 317 TYR cc_start: 0.8040 (m-10) cc_final: 0.7676 (m-10) outliers start: 18 outliers final: 13 residues processed: 88 average time/residue: 0.2922 time to fit residues: 34.7579 Evaluate side-chains 89 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 75 time to evaluate : 1.195 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain C residue 694 ILE Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 884 LEU Chi-restraints excluded: chain C residue 911 LYS Chi-restraints excluded: chain C residue 949 ASP Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 960 LEU Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 978 ASN Chi-restraints excluded: chain C residue 1008 VAL Chi-restraints excluded: chain C residue 1053 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 13 optimal weight: 0.9980 chunk 69 optimal weight: 0.8980 chunk 89 optimal weight: 0.8980 chunk 68 optimal weight: 1.9990 chunk 102 optimal weight: 0.8980 chunk 121 optimal weight: 5.9990 chunk 76 optimal weight: 0.7980 chunk 74 optimal weight: 2.9990 chunk 56 optimal weight: 20.0000 chunk 75 optimal weight: 0.6980 chunk 48 optimal weight: 6.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 491 GLN A 619 GLN ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 865 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6726 moved from start: 0.5168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 9864 Z= 0.158 Angle : 0.568 7.773 13404 Z= 0.298 Chirality : 0.042 0.178 1542 Planarity : 0.004 0.039 1742 Dihedral : 4.928 26.153 1359 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 1.47 % Allowed : 14.26 % Favored : 84.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.24), residues: 1267 helix: 1.83 (0.20), residues: 637 sheet: -1.22 (0.32), residues: 222 loop : -0.87 (0.32), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP A 273 HIS 0.009 0.001 HIS A 184 PHE 0.026 0.002 PHE A 209 TYR 0.012 0.001 TYR A 346 ARG 0.004 0.000 ARG A 717 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 82 time to evaluate : 1.235 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 638 MET cc_start: 0.8485 (mtt) cc_final: 0.8123 (mtt) REVERT: C 1008 VAL cc_start: 0.6256 (t) cc_final: 0.5863 (t) REVERT: E 317 TYR cc_start: 0.7904 (m-10) cc_final: 0.7624 (m-10) outliers start: 14 outliers final: 10 residues processed: 90 average time/residue: 0.2502 time to fit residues: 31.4835 Evaluate side-chains 83 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 73 time to evaluate : 1.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 ASP Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain C residue 702 CYS Chi-restraints excluded: chain C residue 797 PHE Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 978 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 72 optimal weight: 2.9990 chunk 36 optimal weight: 0.5980 chunk 23 optimal weight: 0.9990 chunk 77 optimal weight: 0.9980 chunk 82 optimal weight: 20.0000 chunk 60 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 95 optimal weight: 4.9990 chunk 110 optimal weight: 0.0030 chunk 116 optimal weight: 20.0000 chunk 106 optimal weight: 0.0270 overall best weight: 0.4848 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 865 ASN ** C 978 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1033 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6657 moved from start: 0.5462 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 9864 Z= 0.145 Angle : 0.556 9.578 13404 Z= 0.288 Chirality : 0.041 0.156 1542 Planarity : 0.004 0.042 1742 Dihedral : 4.600 24.795 1359 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 11.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 1.36 % Allowed : 14.57 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.24), residues: 1267 helix: 2.01 (0.20), residues: 642 sheet: -1.16 (0.32), residues: 221 loop : -0.84 (0.33), residues: 404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP A 273 HIS 0.009 0.001 HIS A 184 PHE 0.037 0.002 PHE A 209 TYR 0.011 0.001 TYR A 388 ARG 0.004 0.000 ARG E 338 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 87 time to evaluate : 1.074 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 638 MET cc_start: 0.8454 (mtt) cc_final: 0.8156 (mtt) REVERT: C 884 LEU cc_start: 0.7687 (mp) cc_final: 0.6959 (mt) REVERT: E 317 TYR cc_start: 0.7758 (m-10) cc_final: 0.7542 (m-10) outliers start: 13 outliers final: 8 residues processed: 95 average time/residue: 0.2488 time to fit residues: 32.9366 Evaluate side-chains 85 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 77 time to evaluate : 1.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain C residue 702 CYS Chi-restraints excluded: chain C residue 797 PHE Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 113 optimal weight: 7.9990 chunk 116 optimal weight: 9.9990 chunk 68 optimal weight: 3.9990 chunk 49 optimal weight: 5.9990 chunk 88 optimal weight: 2.9990 chunk 34 optimal weight: 3.9990 chunk 102 optimal weight: 0.8980 chunk 107 optimal weight: 9.9990 chunk 112 optimal weight: 7.9990 chunk 74 optimal weight: 0.8980 chunk 119 optimal weight: 10.0000 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6828 moved from start: 0.5528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 9864 Z= 0.258 Angle : 0.639 9.360 13404 Z= 0.333 Chirality : 0.043 0.167 1542 Planarity : 0.004 0.043 1742 Dihedral : 5.012 24.827 1359 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 16.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 1.78 % Allowed : 14.57 % Favored : 83.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.24), residues: 1267 helix: 1.94 (0.20), residues: 630 sheet: -1.43 (0.31), residues: 223 loop : -0.76 (0.32), residues: 414 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 273 HIS 0.011 0.002 HIS A 622 PHE 0.035 0.002 PHE A 209 TYR 0.013 0.002 TYR A 761 ARG 0.006 0.000 ARG A 462 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 73 time to evaluate : 1.170 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 638 MET cc_start: 0.8703 (mtt) cc_final: 0.8341 (mtt) REVERT: C 924 ILE cc_start: 0.7580 (OUTLIER) cc_final: 0.7317 (pt) REVERT: E 317 TYR cc_start: 0.7957 (m-10) cc_final: 0.7747 (m-10) outliers start: 17 outliers final: 10 residues processed: 84 average time/residue: 0.2682 time to fit residues: 31.3228 Evaluate side-chains 82 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 71 time to evaluate : 1.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 689 ASN Chi-restraints excluded: chain C residue 797 PHE Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 884 LEU Chi-restraints excluded: chain C residue 924 ILE Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 1017 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 73 optimal weight: 5.9990 chunk 56 optimal weight: 2.9990 chunk 83 optimal weight: 6.9990 chunk 125 optimal weight: 10.0000 chunk 115 optimal weight: 20.0000 chunk 99 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 77 optimal weight: 0.0270 chunk 61 optimal weight: 10.0000 chunk 79 optimal weight: 3.9990 chunk 106 optimal weight: 2.9990 overall best weight: 1.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6793 moved from start: 0.5644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 9864 Z= 0.207 Angle : 0.607 8.945 13404 Z= 0.316 Chirality : 0.043 0.180 1542 Planarity : 0.004 0.064 1742 Dihedral : 4.900 23.425 1359 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 15.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 1.15 % Allowed : 15.41 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.24), residues: 1267 helix: 1.93 (0.20), residues: 630 sheet: -1.47 (0.32), residues: 216 loop : -0.82 (0.32), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 273 HIS 0.009 0.002 HIS A 622 PHE 0.038 0.002 PHE A 209 TYR 0.018 0.001 TYR E 336 ARG 0.020 0.001 ARG E 338 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2534 Ramachandran restraints generated. 1267 Oldfield, 0 Emsley, 1267 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 74 time to evaluate : 1.194 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 638 MET cc_start: 0.8612 (mtt) cc_final: 0.8257 (mtt) REVERT: A 707 MET cc_start: 0.7463 (tmm) cc_final: 0.7215 (tpt) REVERT: A 763 MET cc_start: 0.5398 (mmm) cc_final: 0.5169 (mmt) REVERT: C 599 MET cc_start: 0.7009 (ttt) cc_final: 0.6651 (ttp) REVERT: C 884 LEU cc_start: 0.7852 (mp) cc_final: 0.6946 (mt) REVERT: C 924 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7237 (pt) REVERT: E 317 TYR cc_start: 0.7893 (m-10) cc_final: 0.7688 (m-10) outliers start: 11 outliers final: 10 residues processed: 82 average time/residue: 0.2686 time to fit residues: 30.2231 Evaluate side-chains 81 residues out of total 1154 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 70 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 438 MET Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 689 ASN Chi-restraints excluded: chain C residue 797 PHE Chi-restraints excluded: chain C residue 857 PHE Chi-restraints excluded: chain C residue 911 LYS Chi-restraints excluded: chain C residue 924 ILE Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 965 THR Chi-restraints excluded: chain C residue 973 GLN Chi-restraints excluded: chain C residue 981 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 126 random chunks: chunk 30 optimal weight: 6.9990 chunk 92 optimal weight: 0.7980 chunk 14 optimal weight: 3.9990 chunk 27 optimal weight: 0.8980 chunk 100 optimal weight: 7.9990 chunk 41 optimal weight: 2.9990 chunk 102 optimal weight: 0.0010 chunk 12 optimal weight: 0.6980 chunk 18 optimal weight: 7.9990 chunk 87 optimal weight: 0.6980 chunk 5 optimal weight: 0.9990 overall best weight: 0.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4185 r_free = 0.4185 target = 0.095805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.080831 restraints weight = 49111.575| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.082628 restraints weight = 31702.531| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.083847 restraints weight = 23641.997| |-----------------------------------------------------------------------------| r_work (final): 0.3896 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6915 moved from start: 0.5853 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 9864 Z= 0.149 Angle : 0.576 9.880 13404 Z= 0.296 Chirality : 0.042 0.161 1542 Planarity : 0.004 0.039 1742 Dihedral : 4.548 24.037 1359 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 0.94 % Allowed : 15.93 % Favored : 83.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.24), residues: 1267 helix: 2.12 (0.20), residues: 641 sheet: -1.36 (0.32), residues: 216 loop : -0.88 (0.32), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 273 HIS 0.008 0.001 HIS A 184 PHE 0.040 0.002 PHE A 209 TYR 0.011 0.001 TYR A 346 ARG 0.010 0.000 ARG E 338 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1873.42 seconds wall clock time: 35 minutes 30.94 seconds (2130.94 seconds total)