Starting phenix.real_space_refine on Fri Dec 8 03:30:42 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.62 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gud_34273/12_2023/8gud_34273_updated.pdb" } resolution = 2.62 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.043 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 62 5.16 5 C 4360 2.51 5 N 1159 2.21 5 O 1230 1.98 5 F 3 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 138": "OD1" <-> "OD2" Residue "A ASP 152": "OD1" <-> "OD2" Residue "A PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 563": "OE1" <-> "OE2" Residue "A PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 836": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 897": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 6814 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 6814 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 836, 6814 Unusual residues: {'1LT': 1} Classifications: {'peptide': 835, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 39, 'TRANS': 794, None: 1} Not linked: pdbres="GLY A1050 " pdbres="1LT A1101 " Chain breaks: 8 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N AILE A 932 " occ=0.50 ... (6 atoms not shown) pdb=" CD1AILE A 932 " occ=0.50 residue: pdb=" N AASP A 933 " occ=0.50 ... (6 atoms not shown) pdb=" OD2AASP A 933 " occ=0.50 residue: pdb=" N APHE A 934 " occ=0.50 ... (9 atoms not shown) pdb=" CZ APHE A 934 " occ=0.50 residue: pdb=" N AGLY A 935 " occ=0.50 ... (2 atoms not shown) pdb=" O AGLY A 935 " occ=0.50 Time building chain proxies: 4.23, per 1000 atoms: 0.62 Number of scatterers: 6814 At special positions: 0 Unit cell: (74.97, 87.822, 101.745, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 62 16.00 F 3 9.00 O 1230 8.00 N 1159 7.00 C 4360 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: 2.70 Conformation dependent library (CDL) restraints added in 1.2 seconds 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1594 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 39 helices and 5 sheets defined 41.2% alpha, 9.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.71 Creating SS restraints... Processing helix chain 'A' and resid 116 through 121 Processing helix chain 'A' and resid 125 through 129 Processing helix chain 'A' and resid 134 through 140 removed outlier: 3.996A pdb=" N ASP A 138 " --> pdb=" O PRO A 134 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N PHE A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 142 through 154 removed outlier: 5.323A pdb=" N CYS A 147 " --> pdb=" O ILE A 143 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N LYS A 148 " --> pdb=" O LEU A 144 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLU A 149 " --> pdb=" O ASN A 145 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA A 150 " --> pdb=" O VAL A 146 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL A 151 " --> pdb=" O CYS A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 160 through 166 Processing helix chain 'A' and resid 179 through 183 Processing helix chain 'A' and resid 217 through 224 Processing helix chain 'A' and resid 267 through 269 No H-bonds generated for 'chain 'A' and resid 267 through 269' Processing helix chain 'A' and resid 271 through 279 Processing helix chain 'A' and resid 290 through 294 removed outlier: 3.753A pdb=" N TYR A 294 " --> pdb=" O GLU A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 306 through 308 No H-bonds generated for 'chain 'A' and resid 306 through 308' Processing helix chain 'A' and resid 393 through 395 No H-bonds generated for 'chain 'A' and resid 393 through 395' Processing helix chain 'A' and resid 489 through 496 Processing helix chain 'A' and resid 529 through 535 Processing helix chain 'A' and resid 545 through 553 removed outlier: 3.632A pdb=" N PHE A 550 " --> pdb=" O GLN A 546 " (cutoff:3.500A) Processing helix chain 'A' and resid 555 through 558 No H-bonds generated for 'chain 'A' and resid 555 through 558' Processing helix chain 'A' and resid 562 through 571 Proline residue: A 566 - end of helix removed outlier: 4.471A pdb=" N LEU A 569 " --> pdb=" O PRO A 566 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU A 570 " --> pdb=" O LYS A 567 " (cutoff:3.500A) Processing helix chain 'A' and resid 577 through 585 removed outlier: 3.529A pdb=" N CYS A 585 " --> pdb=" O ALA A 581 " (cutoff:3.500A) Processing helix chain 'A' and resid 595 through 598 No H-bonds generated for 'chain 'A' and resid 595 through 598' Processing helix chain 'A' and resid 600 through 602 No H-bonds generated for 'chain 'A' and resid 600 through 602' Processing helix chain 'A' and resid 609 through 621 removed outlier: 3.580A pdb=" N LYS A 621 " --> pdb=" O ARG A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 625 through 637 removed outlier: 5.041A pdb=" N ILE A 633 " --> pdb=" O SER A 629 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N GLN A 634 " --> pdb=" O GLN A 630 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN A 637 " --> pdb=" O ILE A 633 " (cutoff:3.500A) Processing helix chain 'A' and resid 649 through 657 Processing helix chain 'A' and resid 663 through 675 Processing helix chain 'A' and resid 678 through 692 removed outlier: 4.422A pdb=" N GLN A 682 " --> pdb=" O LYS A 678 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N ARG A 683 " --> pdb=" O THR A 679 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU A 686 " --> pdb=" O GLN A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 697 through 719 removed outlier: 3.882A pdb=" N GLU A 707 " --> pdb=" O ARG A 704 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS A 711 " --> pdb=" O ALA A 708 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE A 713 " --> pdb=" O GLU A 710 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR A 716 " --> pdb=" O ILE A 713 " (cutoff:3.500A) Processing helix chain 'A' and resid 729 through 740 Processing helix chain 'A' and resid 742 through 747 removed outlier: 3.514A pdb=" N ALA A 747 " --> pdb=" O ASP A 743 " (cutoff:3.500A) Processing helix chain 'A' and resid 766 through 768 No H-bonds generated for 'chain 'A' and resid 766 through 768' Processing helix chain 'A' and resid 808 through 824 Processing helix chain 'A' and resid 858 through 861 No H-bonds generated for 'chain 'A' and resid 858 through 861' Processing helix chain 'A' and resid 876 through 883 Processing helix chain 'A' and resid 888 through 905 removed outlier: 3.816A pdb=" N ASP A 891 " --> pdb=" O GLU A 888 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA A 892 " --> pdb=" O ILE A 889 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA A 893 " --> pdb=" O TYR A 890 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N LEU A 896 " --> pdb=" O ALA A 893 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR A 898 " --> pdb=" O ASP A 895 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG A 899 " --> pdb=" O LEU A 896 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ALA A 902 " --> pdb=" O ARG A 899 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N GLY A 903 " --> pdb=" O SER A 900 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N TYR A 904 " --> pdb=" O CYS A 901 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N CYS A 905 " --> pdb=" O ALA A 902 " (cutoff:3.500A) Processing helix chain 'A' and resid 907 through 910 No H-bonds generated for 'chain 'A' and resid 907 through 910' Processing helix chain 'A' and resid 959 through 964 removed outlier: 3.930A pdb=" N VAL A 963 " --> pdb=" O ASP A 959 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE A 964 " --> pdb=" O PHE A 960 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 959 through 964' Processing helix chain 'A' and resid 975 through 991 removed outlier: 3.674A pdb=" N LYS A 986 " --> pdb=" O GLU A 982 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N TYR A 988 " --> pdb=" O CYS A 984 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA A 990 " --> pdb=" O LYS A 986 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE A 991 " --> pdb=" O ALA A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 995 through 1005 removed outlier: 3.865A pdb=" N MET A1005 " --> pdb=" O LEU A1001 " (cutoff:3.500A) Processing helix chain 'A' and resid 1016 through 1026 removed outlier: 4.676A pdb=" N TYR A1021 " --> pdb=" O ASP A1017 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ILE A1022 " --> pdb=" O ASP A1018 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG A1023 " --> pdb=" O ILE A1019 " (cutoff:3.500A) Processing helix chain 'A' and resid 1034 through 1046 removed outlier: 3.704A pdb=" N TYR A1038 " --> pdb=" O GLU A1034 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE A1039 " --> pdb=" O ALA A1035 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N MET A1040 " --> pdb=" O LEU A1036 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN A1042 " --> pdb=" O TYR A1038 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 204 through 212 removed outlier: 7.251A pdb=" N TRP A 195 " --> pdb=" O PRO A 283 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU A 285 " --> pdb=" O TRP A 195 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N ILE A 197 " --> pdb=" O LEU A 285 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N LEU A 287 " --> pdb=" O ILE A 197 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 385 through 388 removed outlier: 6.691A pdb=" N GLU A 474 " --> pdb=" O LEU A 339 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ALA A 341 " --> pdb=" O CYS A 472 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N CYS A 472 " --> pdb=" O ALA A 341 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 355 through 357 Processing sheet with id= D, first strand: chain 'A' and resid 779 through 784 Processing sheet with id= E, first strand: chain 'A' and resid 921 through 923 removed outlier: 3.535A pdb=" N MET A 922 " --> pdb=" O PHE A 930 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE A 930 " --> pdb=" O MET A 922 " (cutoff:3.500A) No H-bonds generated for sheet with id= E 191 hydrogen bonds defined for protein. 489 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: 1.85 Time building geometry restraints manager: 2.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.30: 1128 1.30 - 1.43: 1781 1.43 - 1.56: 3957 1.56 - 1.69: 6 1.69 - 1.81: 94 Bond restraints: 6966 Sorted by residual: bond pdb=" C9 1LT A1101 " pdb=" S 1LT A1101 " ideal model delta sigma weight residual 1.738 1.530 0.208 2.00e-02 2.50e+03 1.09e+02 bond pdb=" C2 1LT A1101 " pdb=" S 1LT A1101 " ideal model delta sigma weight residual 1.734 1.529 0.205 2.00e-02 2.50e+03 1.05e+02 bond pdb=" N 1LT A1101 " pdb=" C1 1LT A1101 " ideal model delta sigma weight residual 1.368 1.569 -0.201 2.00e-02 2.50e+03 1.01e+02 bond pdb=" C5 1LT A1101 " pdb=" C6 1LT A1101 " ideal model delta sigma weight residual 1.525 1.352 0.173 2.00e-02 2.50e+03 7.51e+01 bond pdb=" N 1LT A1101 " pdb=" C2 1LT A1101 " ideal model delta sigma weight residual 1.291 1.416 -0.125 2.00e-02 2.50e+03 3.89e+01 ... (remaining 6961 not shown) Histogram of bond angle deviations from ideal: 98.39 - 106.21: 203 106.21 - 114.04: 3973 114.04 - 121.86: 3799 121.86 - 129.68: 1389 129.68 - 137.50: 57 Bond angle restraints: 9421 Sorted by residual: angle pdb=" N1 1LT A1101 " pdb=" C2 1LT A1101 " pdb=" S 1LT A1101 " ideal model delta sigma weight residual 118.47 137.50 -19.03 3.00e+00 1.11e-01 4.02e+01 angle pdb=" C2 1LT A1101 " pdb=" S 1LT A1101 " pdb=" C9 1LT A1101 " ideal model delta sigma weight residual 88.90 107.71 -18.81 3.00e+00 1.11e-01 3.93e+01 angle pdb=" N 1LT A1101 " pdb=" C2 1LT A1101 " pdb=" N1 1LT A1101 " ideal model delta sigma weight residual 126.74 114.54 12.20 3.00e+00 1.11e-01 1.65e+01 angle pdb=" CA TYR A 392 " pdb=" CB TYR A 392 " pdb=" CG TYR A 392 " ideal model delta sigma weight residual 113.90 119.10 -5.20 1.80e+00 3.09e-01 8.35e+00 angle pdb=" CB MET A 583 " pdb=" CG MET A 583 " pdb=" SD MET A 583 " ideal model delta sigma weight residual 112.70 104.36 8.34 3.00e+00 1.11e-01 7.72e+00 ... (remaining 9416 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.55: 3763 17.55 - 35.11: 377 35.11 - 52.66: 71 52.66 - 70.21: 8 70.21 - 87.77: 11 Dihedral angle restraints: 4230 sinusoidal: 1777 harmonic: 2453 Sorted by residual: dihedral pdb=" CA GLU A 642 " pdb=" C GLU A 642 " pdb=" N GLN A 643 " pdb=" CA GLN A 643 " ideal model delta harmonic sigma weight residual -180.00 -155.84 -24.16 0 5.00e+00 4.00e-02 2.33e+01 dihedral pdb=" CA ASN A 647 " pdb=" C ASN A 647 " pdb=" N LEU A 648 " pdb=" CA LEU A 648 " ideal model delta harmonic sigma weight residual 180.00 162.07 17.93 0 5.00e+00 4.00e-02 1.29e+01 dihedral pdb=" CA ASN A 145 " pdb=" C ASN A 145 " pdb=" N VAL A 146 " pdb=" CA VAL A 146 " ideal model delta harmonic sigma weight residual 180.00 162.49 17.51 0 5.00e+00 4.00e-02 1.23e+01 ... (remaining 4227 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 822 0.055 - 0.110: 179 0.110 - 0.165: 22 0.165 - 0.220: 3 0.220 - 0.276: 1 Chirality restraints: 1027 Sorted by residual: chirality pdb=" CG LEU A 404 " pdb=" CB LEU A 404 " pdb=" CD1 LEU A 404 " pdb=" CD2 LEU A 404 " both_signs ideal model delta sigma weight residual False -2.59 -2.31 -0.28 2.00e-01 2.50e+01 1.90e+00 chirality pdb=" CG LEU A 719 " pdb=" CB LEU A 719 " pdb=" CD1 LEU A 719 " pdb=" CD2 LEU A 719 " both_signs ideal model delta sigma weight residual False -2.59 -2.41 -0.18 2.00e-01 2.50e+01 8.52e-01 chirality pdb=" CA ILE A 848 " pdb=" N ILE A 848 " pdb=" C ILE A 848 " pdb=" CB ILE A 848 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 7.09e-01 ... (remaining 1024 not shown) Planarity restraints: 1203 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA AGLY A 935 " 0.036 2.00e-02 2.50e+03 7.39e-02 5.46e+01 pdb=" C AGLY A 935 " -0.128 2.00e-02 2.50e+03 pdb=" O AGLY A 935 " 0.048 2.00e-02 2.50e+03 pdb=" N HIS A 936 " 0.043 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 383 " -0.023 2.00e-02 2.50e+03 2.08e-02 1.09e+01 pdb=" CG TRP A 383 " 0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP A 383 " -0.027 2.00e-02 2.50e+03 pdb=" CD2 TRP A 383 " 0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP A 383 " 0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP A 383 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 383 " 0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 383 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 383 " -0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP A 383 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL A 216 " -0.039 5.00e-02 4.00e+02 5.84e-02 5.46e+00 pdb=" N PRO A 217 " 0.101 5.00e-02 4.00e+02 pdb=" CA PRO A 217 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO A 217 " -0.032 5.00e-02 4.00e+02 ... (remaining 1200 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 177 2.67 - 3.23: 6740 3.23 - 3.79: 10877 3.79 - 4.34: 15565 4.34 - 4.90: 24113 Nonbonded interactions: 57472 Sorted by model distance: nonbonded pdb=" NH1 ARG A 398 " pdb=" OH TYR A 644 " model vdw 2.116 2.520 nonbonded pdb=" O ILE A 633 " pdb=" NE2 GLN A 637 " model vdw 2.138 2.520 nonbonded pdb=" O ASP A 603 " pdb=" NH2 ARG A 612 " model vdw 2.143 2.520 nonbonded pdb=" OH TYR A 165 " pdb=" O CYS A 695 " model vdw 2.172 2.440 nonbonded pdb=" O LYS A1024 " pdb=" OH TYR A1038 " model vdw 2.197 2.440 ... (remaining 57467 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 3.920 Check model and map are aligned: 0.100 Set scattering table: 0.060 Process input model: 21.370 Find NCS groups from input model: 0.170 Set up NCS constraints: 0.030 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:13.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 39.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5432 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 : 0.008 0.208 6966 Z= 0.524 Angle : 0.788 19.031 9421 Z= 0.373 Chirality : 0.047 0.276 1027 Planarity : 0.006 0.074 1203 Dihedral : 14.854 87.766 2636 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 20.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.00 % Favored : 94.00 % Rotamer: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % 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: -2.12 (0.29), residues: 817 helix: -1.47 (0.26), residues: 364 sheet: -1.93 (0.54), residues: 85 loop : -1.00 (0.34), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP A 383 HIS 0.003 0.001 HIS A 701 PHE 0.019 0.002 PHE A 937 TYR 0.037 0.002 TYR A 392 ARG 0.005 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 95 time to evaluate : 0.754 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 95 average time/residue: 1.1371 time to fit residues: 114.3851 Evaluate side-chains 75 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 75 time to evaluate : 0.725 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.0884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 70 optimal weight: 0.5980 chunk 62 optimal weight: 0.7980 chunk 34 optimal weight: 0.9980 chunk 21 optimal weight: 0.7980 chunk 42 optimal weight: 0.7980 chunk 33 optimal weight: 6.9990 chunk 65 optimal weight: 0.9990 chunk 25 optimal weight: 0.8980 chunk 39 optimal weight: 0.6980 chunk 48 optimal weight: 0.5980 chunk 75 optimal weight: 0.8980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 GLN ** A 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 660 ASN ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 815 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5450 moved from start: 0.0839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 6966 Z= 0.225 Angle : 0.604 8.092 9421 Z= 0.298 Chirality : 0.042 0.143 1027 Planarity : 0.005 0.055 1203 Dihedral : 5.844 43.506 917 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 18.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.75 % Favored : 94.25 % Rotamer: Outliers : 2.24 % Allowed : 11.08 % Favored : 86.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % 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: -1.74 (0.29), residues: 817 helix: -1.15 (0.27), residues: 359 sheet: -1.63 (0.54), residues: 86 loop : -0.84 (0.34), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 383 HIS 0.003 0.001 HIS A 665 PHE 0.014 0.001 PHE A 937 TYR 0.030 0.002 TYR A 392 ARG 0.003 0.000 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 83 time to evaluate : 0.761 Fit side-chains revert: symmetry clash outliers start: 17 outliers final: 10 residues processed: 94 average time/residue: 1.1589 time to fit residues: 115.4633 Evaluate side-chains 85 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 75 time to evaluate : 0.799 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 7 residues processed: 3 average time/residue: 0.8565 time to fit residues: 3.8876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 41 optimal weight: 0.6980 chunk 23 optimal weight: 2.9990 chunk 62 optimal weight: 0.4980 chunk 51 optimal weight: 2.9990 chunk 20 optimal weight: 2.9990 chunk 75 optimal weight: 7.9990 chunk 81 optimal weight: 0.2980 chunk 67 optimal weight: 10.0000 chunk 74 optimal weight: 0.8980 chunk 25 optimal weight: 0.5980 chunk 60 optimal weight: 0.0870 overall best weight: 0.4358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 284 ASN A 370 ASN ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 815 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5391 moved from start: 0.1263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 6966 Z= 0.180 Angle : 0.564 8.155 9421 Z= 0.278 Chirality : 0.041 0.164 1027 Planarity : 0.004 0.056 1203 Dihedral : 5.438 41.609 917 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 16.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 2.77 % Allowed : 12.93 % Favored : 84.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % 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: -1.36 (0.30), residues: 817 helix: -0.84 (0.27), residues: 368 sheet: -1.46 (0.55), residues: 86 loop : -0.62 (0.35), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 383 HIS 0.003 0.001 HIS A 665 PHE 0.013 0.001 PHE A 937 TYR 0.026 0.002 TYR A 392 ARG 0.003 0.000 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 84 time to evaluate : 0.803 Fit side-chains revert: symmetry clash outliers start: 21 outliers final: 9 residues processed: 97 average time/residue: 1.3519 time to fit residues: 138.6799 Evaluate side-chains 87 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 78 time to evaluate : 1.077 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 7 residues processed: 2 average time/residue: 0.0908 time to fit residues: 1.7763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 74 optimal weight: 0.5980 chunk 56 optimal weight: 0.4980 chunk 39 optimal weight: 0.9980 chunk 8 optimal weight: 4.9990 chunk 36 optimal weight: 1.9990 chunk 50 optimal weight: 1.9990 chunk 75 optimal weight: 1.9990 chunk 80 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 66 optimal weight: 3.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5484 moved from start: 0.1337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 6966 Z= 0.263 Angle : 0.621 8.037 9421 Z= 0.308 Chirality : 0.043 0.153 1027 Planarity : 0.005 0.057 1203 Dihedral : 5.624 42.099 917 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 18.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.24 % Favored : 93.76 % Rotamer: Outliers : 3.30 % Allowed : 15.57 % Favored : 81.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % 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: -1.51 (0.30), residues: 817 helix: -0.95 (0.27), residues: 360 sheet: -1.52 (0.54), residues: 86 loop : -0.73 (0.35), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 383 HIS 0.016 0.001 HIS A 665 PHE 0.017 0.002 PHE A 937 TYR 0.026 0.002 TYR A 392 ARG 0.003 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 81 time to evaluate : 0.657 Fit side-chains revert: symmetry clash outliers start: 25 outliers final: 13 residues processed: 99 average time/residue: 1.1842 time to fit residues: 124.0074 Evaluate side-chains 90 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 77 time to evaluate : 0.763 Switching outliers to nearest non-outliers outliers start: 13 outliers final: 10 residues processed: 3 average time/residue: 0.4266 time to fit residues: 2.5241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 45 optimal weight: 0.5980 chunk 1 optimal weight: 0.7980 chunk 59 optimal weight: 2.9990 chunk 33 optimal weight: 0.6980 chunk 68 optimal weight: 3.9990 chunk 55 optimal weight: 4.9990 chunk 0 optimal weight: 0.8980 chunk 40 optimal weight: 0.9990 chunk 72 optimal weight: 3.9990 chunk 20 optimal weight: 2.9990 chunk 26 optimal weight: 1.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 660 ASN ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5469 moved from start: 0.1453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 6966 Z= 0.234 Angle : 0.610 8.262 9421 Z= 0.302 Chirality : 0.042 0.149 1027 Planarity : 0.004 0.056 1203 Dihedral : 5.569 42.322 917 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 18.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.02 % Favored : 94.98 % Rotamer: Outliers : 3.30 % Allowed : 17.55 % Favored : 79.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.51 (0.30), residues: 817 helix: -0.93 (0.27), residues: 365 sheet: -1.53 (0.54), residues: 86 loop : -0.74 (0.35), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 383 HIS 0.015 0.001 HIS A 665 PHE 0.023 0.002 PHE A 430 TYR 0.025 0.002 TYR A 392 ARG 0.003 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 76 time to evaluate : 0.773 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 25 outliers final: 13 residues processed: 94 average time/residue: 1.2418 time to fit residues: 123.2479 Evaluate side-chains 87 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 74 time to evaluate : 0.791 Switching outliers to nearest non-outliers outliers start: 13 outliers final: 10 residues processed: 3 average time/residue: 0.4841 time to fit residues: 2.6584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 72 optimal weight: 2.9990 chunk 15 optimal weight: 0.9980 chunk 47 optimal weight: 0.6980 chunk 19 optimal weight: 0.6980 chunk 80 optimal weight: 0.8980 chunk 66 optimal weight: 0.4980 chunk 37 optimal weight: 5.9990 chunk 6 optimal weight: 0.2980 chunk 26 optimal weight: 3.9990 chunk 42 optimal weight: 0.9990 chunk 77 optimal weight: 2.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5443 moved from start: 0.1618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 6966 Z= 0.207 Angle : 0.587 8.982 9421 Z= 0.289 Chirality : 0.041 0.146 1027 Planarity : 0.004 0.057 1203 Dihedral : 5.424 41.635 917 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 17.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.65 % Favored : 95.35 % Rotamer: Outliers : 3.30 % Allowed : 19.26 % Favored : 77.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.44 (0.30), residues: 817 helix: -0.86 (0.27), residues: 371 sheet: -1.50 (0.54), residues: 86 loop : -0.71 (0.36), residues: 360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 383 HIS 0.013 0.001 HIS A 665 PHE 0.016 0.001 PHE A 430 TYR 0.022 0.002 TYR A 392 ARG 0.002 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 83 time to evaluate : 0.838 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 25 outliers final: 14 residues processed: 104 average time/residue: 1.2546 time to fit residues: 138.3089 Evaluate side-chains 90 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 76 time to evaluate : 0.752 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 14 residues processed: 0 time to fit residues: 1.0975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 9 optimal weight: 7.9990 chunk 45 optimal weight: 0.8980 chunk 58 optimal weight: 0.3980 chunk 67 optimal weight: 10.0000 chunk 44 optimal weight: 0.7980 chunk 79 optimal weight: 0.5980 chunk 50 optimal weight: 0.3980 chunk 48 optimal weight: 0.9990 chunk 36 optimal weight: 0.9980 chunk 49 optimal weight: 0.8980 chunk 31 optimal weight: 0.7980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5438 moved from start: 0.1711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 6966 Z= 0.208 Angle : 0.592 9.359 9421 Z= 0.289 Chirality : 0.041 0.150 1027 Planarity : 0.004 0.058 1203 Dihedral : 5.373 41.235 917 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 17.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 3.83 % Allowed : 19.39 % Favored : 76.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.37 (0.30), residues: 817 helix: -0.79 (0.27), residues: 371 sheet: -1.45 (0.54), residues: 86 loop : -0.69 (0.36), residues: 360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP A 383 HIS 0.014 0.001 HIS A 665 PHE 0.016 0.001 PHE A 430 TYR 0.021 0.002 TYR A1038 ARG 0.002 0.000 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 77 time to evaluate : 0.794 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 29 outliers final: 17 residues processed: 99 average time/residue: 1.0866 time to fit residues: 114.3193 Evaluate side-chains 92 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 75 time to evaluate : 0.762 Switching outliers to nearest non-outliers outliers start: 17 outliers final: 14 residues processed: 3 average time/residue: 0.1288 time to fit residues: 1.6392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 47 optimal weight: 1.9990 chunk 24 optimal weight: 0.9990 chunk 15 optimal weight: 1.9990 chunk 50 optimal weight: 0.9980 chunk 54 optimal weight: 2.9990 chunk 39 optimal weight: 0.8980 chunk 7 optimal weight: 0.5980 chunk 62 optimal weight: 0.5980 chunk 72 optimal weight: 4.9990 chunk 76 optimal weight: 0.9990 chunk 69 optimal weight: 1.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5473 moved from start: 0.1754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 6966 Z= 0.241 Angle : 0.621 8.235 9421 Z= 0.304 Chirality : 0.042 0.145 1027 Planarity : 0.005 0.058 1203 Dihedral : 5.520 41.985 917 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 19.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.63 % Favored : 94.37 % Rotamer: Outliers : 3.03 % Allowed : 20.32 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.44 (0.30), residues: 817 helix: -0.81 (0.27), residues: 364 sheet: -1.45 (0.54), residues: 86 loop : -0.80 (0.35), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP A 383 HIS 0.014 0.001 HIS A 665 PHE 0.016 0.002 PHE A 430 TYR 0.023 0.002 TYR A1038 ARG 0.003 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 77 time to evaluate : 1.251 Fit side-chains revert: symmetry clash outliers start: 23 outliers final: 15 residues processed: 95 average time/residue: 1.1962 time to fit residues: 120.8655 Evaluate side-chains 88 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 73 time to evaluate : 0.673 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 13 residues processed: 2 average time/residue: 0.9865 time to fit residues: 3.0719 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 74 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 chunk 44 optimal weight: 1.9990 chunk 32 optimal weight: 0.9990 chunk 58 optimal weight: 0.6980 chunk 22 optimal weight: 1.9990 chunk 67 optimal weight: 9.9990 chunk 70 optimal weight: 2.9990 chunk 48 optimal weight: 0.9980 chunk 78 optimal weight: 0.5980 chunk 37 optimal weight: 0.0170 overall best weight: 0.6620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1042 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5450 moved from start: 0.1796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 6966 Z= 0.221 Angle : 0.615 9.543 9421 Z= 0.301 Chirality : 0.042 0.147 1027 Planarity : 0.004 0.058 1203 Dihedral : 5.483 42.527 917 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 18.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 2.77 % Allowed : 21.24 % Favored : 75.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.42 (0.30), residues: 817 helix: -0.77 (0.27), residues: 364 sheet: -1.39 (0.54), residues: 86 loop : -0.82 (0.35), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP A 383 HIS 0.014 0.001 HIS A 665 PHE 0.014 0.001 PHE A 937 TYR 0.021 0.002 TYR A1038 ARG 0.002 0.000 ARG A 683 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 76 time to evaluate : 0.761 Fit side-chains revert: symmetry clash outliers start: 21 outliers final: 13 residues processed: 93 average time/residue: 1.2174 time to fit residues: 120.0249 Evaluate side-chains 90 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 77 time to evaluate : 0.762 Switching outliers to nearest non-outliers outliers start: 13 outliers final: 13 residues processed: 0 time to fit residues: 1.1343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 54 optimal weight: 2.9990 chunk 82 optimal weight: 0.8980 chunk 76 optimal weight: 2.9990 chunk 65 optimal weight: 0.8980 chunk 6 optimal weight: 0.9980 chunk 50 optimal weight: 0.3980 chunk 40 optimal weight: 0.7980 chunk 52 optimal weight: 0.5980 chunk 70 optimal weight: 1.9990 chunk 20 optimal weight: 2.9990 chunk 60 optimal weight: 0.5980 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 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5445 moved from start: 0.1879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 6966 Z= 0.219 Angle : 0.620 9.054 9421 Z= 0.303 Chirality : 0.042 0.146 1027 Planarity : 0.004 0.058 1203 Dihedral : 5.425 41.648 917 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 17.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 2.51 % Allowed : 21.50 % Favored : 75.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.36 (0.30), residues: 817 helix: -0.73 (0.28), residues: 366 sheet: -1.30 (0.54), residues: 86 loop : -0.80 (0.35), residues: 365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP A 383 HIS 0.014 0.001 HIS A 665 PHE 0.014 0.001 PHE A 937 TYR 0.021 0.002 TYR A 392 ARG 0.002 0.000 ARG A 683 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1634 Ramachandran restraints generated. 817 Oldfield, 0 Emsley, 817 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 77 time to evaluate : 0.818 Fit side-chains revert: symmetry clash outliers start: 19 outliers final: 14 residues processed: 92 average time/residue: 1.1612 time to fit residues: 113.4555 Evaluate side-chains 87 residues out of total 762 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 73 time to evaluate : 0.826 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 13 residues processed: 1 average time/residue: 0.0649 time to fit residues: 1.1940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 9 optimal weight: 8.9990 chunk 18 optimal weight: 0.0980 chunk 65 optimal weight: 0.8980 chunk 27 optimal weight: 0.0470 chunk 67 optimal weight: 10.0000 chunk 8 optimal weight: 0.8980 chunk 12 optimal weight: 0.9990 chunk 57 optimal weight: 0.3980 chunk 3 optimal weight: 1.9990 chunk 47 optimal weight: 0.7980 chunk 75 optimal weight: 0.5980 overall best weight: 0.3878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 372 ASN ** A 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5075 r_free = 0.5075 target = 0.266735 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.4845 r_free = 0.4845 target = 0.235438 restraints weight = 6952.682| |-----------------------------------------------------------------------------| r_work (start): 0.4846 rms_B_bonded: 2.09 r_work: 0.4775 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.4669 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.4669 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4678 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4678 r_free = 0.4678 target_work(ls_wunit_k1) = 0.221 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4677 r_free = 0.4677 target_work(ls_wunit_k1) = 0.221 | | occupancies: max = 1.00 min = 0.71 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.4677 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5507 moved from start: 0.2041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 6966 Z= 0.183 Angle : 0.601 15.593 9421 Z= 0.287 Chirality : 0.041 0.147 1027 Planarity : 0.004 0.058 1203 Dihedral : 5.197 40.204 917 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 16.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 2.64 % Allowed : 21.11 % Favored : 76.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.31), residues: 817 helix: -0.54 (0.28), residues: 362 sheet: -1.22 (0.54), residues: 86 loop : -0.72 (0.35), residues: 369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP A 383 HIS 0.014 0.001 HIS A 665 PHE 0.014 0.001 PHE A 794 TYR 0.018 0.001 TYR A 392 ARG 0.002 0.000 ARG A 115 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2801.00 seconds wall clock time: 50 minutes 59.35 seconds (3059.35 seconds total)