Starting phenix.real_space_refine on Tue May 7 22:10:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.57 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xci_38244/05_2024/8xci_38244.pdb" } resolution = 3.57 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= 0.004 sd= 0.047 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 15 5.16 5 C 5603 2.51 5 N 1501 2.21 5 O 1723 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "F TYR 726": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 745": "OE1" <-> "OE2" Residue "F PHE 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 812": "OE1" <-> "OE2" Residue "F GLU 839": "OE1" <-> "OE2" Residue "F GLU 885": "OE1" <-> "OE2" Residue "F ASP 927": "OD1" <-> "OD2" Residue "F PHE 929": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 839": "OE1" <-> "OE2" Residue "J TYR 876": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 952": "OD1" <-> "OD2" Residue "Z ASP 661": "OD1" <-> "OD2" Residue "Z GLU 721": "OE1" <-> "OE2" Residue "Z PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 748": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 809": "OD1" <-> "OD2" Residue "Z GLU 839": "OE1" <-> "OE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5322/modules/chem_data/mon_lib" Total number of atoms: 8842 Number of models: 1 Model: "" Number of chains: 3 Chain: "F" Number of atoms: 2941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 2941 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 16, 'TRANS': 363} Chain: "J" Number of atoms: 2941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 2941 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 16, 'TRANS': 363} Chain: "Z" Number of atoms: 2960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2960 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Time building chain proxies: 5.88, per 1000 atoms: 0.67 Number of scatterers: 8842 At special positions: 0 Unit cell: (128.904, 135.349, 107.42, 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 15 16.00 O 1723 8.00 N 1501 7.00 C 5603 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: 3.37 Conformation dependent library (CDL) restraints added in 1.9 seconds 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2122 Finding SS restraints... Secondary structure from input PDB file: 11 helices and 25 sheets defined 7.6% alpha, 37.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.02 Creating SS restraints... Processing helix chain 'F' and resid 755 through 759 removed outlier: 3.827A pdb=" N GLN F 758 " --> pdb=" O ASP F 755 " (cutoff:3.500A) Processing helix chain 'F' and resid 815 through 824 Processing helix chain 'F' and resid 825 through 831 Processing helix chain 'F' and resid 907 through 911 Processing helix chain 'J' and resid 758 through 763 Processing helix chain 'J' and resid 810 through 824 removed outlier: 3.901A pdb=" N TYR J 814 " --> pdb=" O ASP J 810 " (cutoff:3.500A) Processing helix chain 'J' and resid 825 through 832 Processing helix chain 'Z' and resid 758 through 763 removed outlier: 3.622A pdb=" N THR Z 763 " --> pdb=" O VAL Z 759 " (cutoff:3.500A) Processing helix chain 'Z' and resid 811 through 824 removed outlier: 3.877A pdb=" N ASP Z 816 " --> pdb=" O GLU Z 812 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N PHE Z 817 " --> pdb=" O GLY Z 813 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU Z 824 " --> pdb=" O GLY Z 820 " (cutoff:3.500A) Processing helix chain 'Z' and resid 827 through 832 removed outlier: 3.633A pdb=" N LEU Z 832 " --> pdb=" O GLY Z 828 " (cutoff:3.500A) Processing helix chain 'Z' and resid 907 through 911 Processing sheet with id=AA1, first strand: chain 'F' and resid 636 through 640 Processing sheet with id=AA2, first strand: chain 'F' and resid 665 through 673 removed outlier: 5.646A pdb=" N LEU F 667 " --> pdb=" O VAL F 658 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N VAL F 658 " --> pdb=" O LEU F 667 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ASN F 687 " --> pdb=" O THR F 659 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'F' and resid 717 through 725 Processing sheet with id=AA4, first strand: chain 'F' and resid 764 through 769 removed outlier: 5.357A pdb=" N TYR F 765 " --> pdb=" O PHE F 748 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N PHE F 748 " --> pdb=" O TYR F 765 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 842 through 848 removed outlier: 6.226A pdb=" N PHE F 895 " --> pdb=" O ALA Z 903 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N ILE Z 905 " --> pdb=" O PHE F 895 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N VAL F 897 " --> pdb=" O ILE Z 905 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE Z 904 " --> pdb=" O PHE Z 916 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N PHE Z 916 " --> pdb=" O PHE Z 904 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 852 through 853 Processing sheet with id=AA7, first strand: chain 'F' and resid 885 through 886 removed outlier: 3.636A pdb=" N LEU F 892 " --> pdb=" O GLU F 885 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'J' and resid 843 through 854 removed outlier: 3.735A pdb=" N LYS J 858 " --> pdb=" O ASP J 854 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'J' and resid 843 through 854 removed outlier: 3.735A pdb=" N LYS J 858 " --> pdb=" O ASP J 854 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU J 882 " --> pdb=" O TRP J 863 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ARG F 901 " --> pdb=" O PHE J 895 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N VAL J 897 " --> pdb=" O ARG F 901 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N ALA F 903 " --> pdb=" O VAL J 897 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N PHE F 916 " --> pdb=" O PHE F 904 " (cutoff:3.500A) removed outlier: 8.708A pdb=" N MET F 915 " --> pdb=" O ASN F 926 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N PHE F 924 " --> pdb=" O PHE Z 929 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N LYS Z 931 " --> pdb=" O PHE F 924 " (cutoff:3.500A) removed outlier: 7.535A pdb=" N ASN F 926 " --> pdb=" O LYS Z 931 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N THR J 934 " --> pdb=" O LEU Z 930 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N ARG Z 932 " --> pdb=" O THR J 934 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 932 through 934 removed outlier: 6.071A pdb=" N ARG F 932 " --> pdb=" O VAL J 928 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 955 through 957 Processing sheet with id=AB3, first strand: chain 'F' and resid 961 through 965 removed outlier: 3.952A pdb=" N ALA J 957 " --> pdb=" O ASP F 961 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N ASN J 959 " --> pdb=" O SER F 963 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N SER F 965 " --> pdb=" O ASN J 959 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N SER J 948 " --> pdb=" O THR J 956 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'J' and resid 970 through 971 removed outlier: 6.539A pdb=" N ASN F 975 " --> pdb=" O GLY J 971 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N ARG J 989 " --> pdb=" O ILE Z 984 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N GLY Z 986 " --> pdb=" O ARG J 989 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU J 991 " --> pdb=" O GLY Z 986 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N LEU Z 988 " --> pdb=" O GLU J 991 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ILE J 993 " --> pdb=" O LEU Z 988 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 983 through 984 removed outlier: 6.138A pdb=" N THR F 983 " --> pdb=" O ILE J 978 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'F' and resid 987 through 988 Processing sheet with id=AB7, first strand: chain 'J' and resid 622 through 629 removed outlier: 5.403A pdb=" N HIS J 623 " --> pdb=" O ASP J 642 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASP J 642 " --> pdb=" O HIS J 623 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'J' and resid 665 through 673 removed outlier: 5.646A pdb=" N LEU J 667 " --> pdb=" O VAL J 658 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N VAL J 658 " --> pdb=" O LEU J 667 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N TYR J 688 " --> pdb=" O SER J 708 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N SER J 708 " --> pdb=" O TYR J 688 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU J 690 " --> pdb=" O SER J 706 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N SER J 706 " --> pdb=" O LEU J 690 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N VAL J 692 " --> pdb=" O PRO J 704 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ALA J 694 " --> pdb=" O GLY J 702 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'J' and resid 719 through 722 Processing sheet with id=AC1, first strand: chain 'J' and resid 764 through 769 removed outlier: 5.744A pdb=" N TYR J 765 " --> pdb=" O PHE J 748 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N PHE J 748 " --> pdb=" O TYR J 765 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 924 through 925 removed outlier: 3.751A pdb=" N PHE J 916 " --> pdb=" O PHE J 904 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N ARG J 901 " --> pdb=" O PHE Z 895 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N VAL Z 897 " --> pdb=" O ARG J 901 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ALA J 903 " --> pdb=" O VAL Z 897 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N ASP Z 886 " --> pdb=" O TRP Z 859 " (cutoff:3.500A) removed outlier: 8.980A pdb=" N TRP Z 859 " --> pdb=" O ASP Z 886 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'Z' and resid 622 through 629 removed outlier: 6.054A pdb=" N HIS Z 623 " --> pdb=" O ASP Z 642 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ASP Z 642 " --> pdb=" O HIS Z 623 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'Z' and resid 665 through 673 removed outlier: 5.731A pdb=" N LEU Z 667 " --> pdb=" O VAL Z 658 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N VAL Z 658 " --> pdb=" O LEU Z 667 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ASN Z 687 " --> pdb=" O THR Z 659 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'Z' and resid 719 through 721 Processing sheet with id=AC6, first strand: chain 'Z' and resid 764 through 769 removed outlier: 5.664A pdb=" N TYR Z 765 " --> pdb=" O PHE Z 748 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N PHE Z 748 " --> pdb=" O TYR Z 765 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER Z 791 " --> pdb=" O ALA Z 799 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N ALA Z 799 " --> pdb=" O SER Z 791 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'Z' and resid 938 through 939 312 hydrogen bonds defined for protein. 810 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: 2.89 Time building geometry restraints manager: 3.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 1745 1.32 - 1.47: 2371 1.47 - 1.62: 4891 1.62 - 1.77: 0 1.77 - 1.91: 27 Bond restraints: 9034 Sorted by residual: bond pdb=" C VAL F 621 " pdb=" O VAL F 621 " ideal model delta sigma weight residual 1.236 1.309 -0.073 1.03e-02 9.43e+03 5.03e+01 bond pdb=" C PHE F 924 " pdb=" O PHE F 924 " ideal model delta sigma weight residual 1.235 1.322 -0.087 1.23e-02 6.61e+03 5.01e+01 bond pdb=" C ILE F 938 " pdb=" O ILE F 938 " ideal model delta sigma weight residual 1.233 1.304 -0.071 1.08e-02 8.57e+03 4.33e+01 bond pdb=" C LEU Z 667 " pdb=" O LEU Z 667 " ideal model delta sigma weight residual 1.234 1.312 -0.077 1.20e-02 6.94e+03 4.14e+01 bond pdb=" C ILE F 923 " pdb=" O ILE F 923 " ideal model delta sigma weight residual 1.235 1.302 -0.066 1.05e-02 9.07e+03 4.01e+01 ... (remaining 9029 not shown) Histogram of bond angle deviations from ideal: 94.81 - 103.00: 84 103.00 - 111.18: 2880 111.18 - 119.37: 5328 119.37 - 127.55: 3851 127.55 - 135.73: 150 Bond angle restraints: 12293 Sorted by residual: angle pdb=" C SER J 970 " pdb=" N GLY J 971 " pdb=" CA GLY J 971 " ideal model delta sigma weight residual 121.61 129.44 -7.83 7.70e-01 1.69e+00 1.03e+02 angle pdb=" C PHE J 895 " pdb=" N LEU J 896 " pdb=" CA LEU J 896 " ideal model delta sigma weight residual 123.07 108.53 14.54 1.46e+00 4.69e-01 9.92e+01 angle pdb=" C PHE Z 895 " pdb=" CA PHE Z 895 " pdb=" CB PHE Z 895 " ideal model delta sigma weight residual 111.82 98.36 13.46 1.38e+00 5.25e-01 9.51e+01 angle pdb=" CA TYR J 771 " pdb=" C TYR J 771 " pdb=" O TYR J 771 " ideal model delta sigma weight residual 121.11 109.99 11.12 1.17e+00 7.31e-01 9.03e+01 angle pdb=" CA ASN J 900 " pdb=" CB ASN J 900 " pdb=" CG ASN J 900 " ideal model delta sigma weight residual 112.60 103.77 8.83 1.00e+00 1.00e+00 7.80e+01 ... (remaining 12288 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.59: 4353 17.59 - 35.19: 767 35.19 - 52.78: 175 52.78 - 70.38: 43 70.38 - 87.97: 15 Dihedral angle restraints: 5353 sinusoidal: 2055 harmonic: 3298 Sorted by residual: dihedral pdb=" CA ALA F 713 " pdb=" C ALA F 713 " pdb=" N PRO F 714 " pdb=" CA PRO F 714 " ideal model delta harmonic sigma weight residual -180.00 -116.58 -63.42 0 5.00e+00 4.00e-02 1.61e+02 dihedral pdb=" CA ASN Z 943 " pdb=" C ASN Z 943 " pdb=" N PRO Z 944 " pdb=" CA PRO Z 944 " ideal model delta harmonic sigma weight residual 180.00 120.30 59.70 0 5.00e+00 4.00e-02 1.43e+02 dihedral pdb=" CA ALA Z 878 " pdb=" C ALA Z 878 " pdb=" N GLY Z 879 " pdb=" CA GLY Z 879 " ideal model delta harmonic sigma weight residual 180.00 -137.99 -42.01 0 5.00e+00 4.00e-02 7.06e+01 ... (remaining 5350 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 564 0.064 - 0.127: 488 0.127 - 0.190: 238 0.190 - 0.254: 89 0.254 - 0.317: 16 Chirality restraints: 1395 Sorted by residual: chirality pdb=" CA GLN Z 922 " pdb=" N GLN Z 922 " pdb=" C GLN Z 922 " pdb=" CB GLN Z 922 " both_signs ideal model delta sigma weight residual False 2.51 2.83 -0.32 2.00e-01 2.50e+01 2.52e+00 chirality pdb=" CA ILE J 905 " pdb=" N ILE J 905 " pdb=" C ILE J 905 " pdb=" CB ILE J 905 " both_signs ideal model delta sigma weight residual False 2.43 2.75 -0.32 2.00e-01 2.50e+01 2.49e+00 chirality pdb=" CA PHE Z 904 " pdb=" N PHE Z 904 " pdb=" C PHE Z 904 " pdb=" CB PHE Z 904 " both_signs ideal model delta sigma weight residual False 2.51 2.82 -0.31 2.00e-01 2.50e+01 2.39e+00 ... (remaining 1392 not shown) Planarity restraints: 1594 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR J 876 " 0.091 2.00e-02 2.50e+03 4.66e-02 4.34e+01 pdb=" CG TYR J 876 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 TYR J 876 " -0.029 2.00e-02 2.50e+03 pdb=" CD2 TYR J 876 " -0.035 2.00e-02 2.50e+03 pdb=" CE1 TYR J 876 " -0.019 2.00e-02 2.50e+03 pdb=" CE2 TYR J 876 " -0.004 2.00e-02 2.50e+03 pdb=" CZ TYR J 876 " -0.000 2.00e-02 2.50e+03 pdb=" OH TYR J 876 " 0.056 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR J 814 " -0.028 2.00e-02 2.50e+03 4.01e-02 3.22e+01 pdb=" CG TYR J 814 " 0.088 2.00e-02 2.50e+03 pdb=" CD1 TYR J 814 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 TYR J 814 " -0.045 2.00e-02 2.50e+03 pdb=" CE1 TYR J 814 " -0.044 2.00e-02 2.50e+03 pdb=" CE2 TYR J 814 " 0.008 2.00e-02 2.50e+03 pdb=" CZ TYR J 814 " -0.002 2.00e-02 2.50e+03 pdb=" OH TYR J 814 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE F 929 " -0.057 2.00e-02 2.50e+03 4.00e-02 2.80e+01 pdb=" CG PHE F 929 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 PHE F 929 " 0.042 2.00e-02 2.50e+03 pdb=" CD2 PHE F 929 " 0.052 2.00e-02 2.50e+03 pdb=" CE1 PHE F 929 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE F 929 " -0.004 2.00e-02 2.50e+03 pdb=" CZ PHE F 929 " -0.056 2.00e-02 2.50e+03 ... (remaining 1591 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.20: 17 2.20 - 2.88: 2940 2.88 - 3.55: 12999 3.55 - 4.23: 20810 4.23 - 4.90: 33700 Nonbonded interactions: 70466 Sorted by model distance: nonbonded pdb=" N ASN J 900 " pdb=" OG SER Z 893 " model vdw 1.529 2.520 nonbonded pdb=" OG SER Z 776 " pdb=" OD1 ASN Z 778 " model vdw 1.973 2.440 nonbonded pdb=" O TRP J 859 " pdb=" NZ LYS J 891 " model vdw 1.988 2.520 nonbonded pdb=" O ALA Z 684 " pdb=" OH TYR Z 688 " model vdw 2.006 2.440 nonbonded pdb=" OE1 GLU Z 721 " pdb=" OG1 THR Z 732 " model vdw 2.030 2.440 ... (remaining 70461 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 'F' selection = chain 'J' selection = (chain 'Z' and resid 616 through 995) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.960 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: 11.920 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 29.750 Find NCS groups from input model: 0.540 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 47.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 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 : 0.017 0.111 9034 Z= 1.137 Angle : 2.344 14.704 12293 Z= 1.597 Chirality : 0.108 0.317 1395 Planarity : 0.010 0.064 1594 Dihedral : 19.303 87.972 3231 Min Nonbonded Distance : 1.529 Molprobity Statistics. All-atom Clashscore : 43.22 Ramachandran Plot: Outliers : 3.34 % Allowed : 14.07 % Favored : 82.59 % Rotamer: Outliers : 14.39 % Allowed : 25.05 % Favored : 60.55 % Cbeta Deviations : 1.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.64 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.74 (0.22), residues: 1137 helix: -3.24 (0.45), residues: 60 sheet: -1.60 (0.28), residues: 332 loop : -3.03 (0.19), residues: 745 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.007 TRP F 772 HIS 0.014 0.004 HIS Z 734 PHE 0.065 0.011 PHE J 904 TYR 0.091 0.010 TYR J 876 ARG 0.011 0.001 ARG J 806 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 78 time to evaluate : 1.166 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 679 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8557 (tmm-80) REVERT: F 797 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.7489 (mmtt) REVERT: F 837 LEU cc_start: 0.4958 (OUTLIER) cc_final: 0.4594 (tm) REVERT: F 839 GLU cc_start: 0.6716 (OUTLIER) cc_final: 0.6284 (mp0) REVERT: F 844 ARG cc_start: 0.9096 (OUTLIER) cc_final: 0.8861 (ttt180) REVERT: F 847 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: F 932 ARG cc_start: 0.8588 (ttp-110) cc_final: 0.8340 (ttp80) REVERT: F 943 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7780 (t0) REVERT: F 976 VAL cc_start: 0.8040 (t) cc_final: 0.7734 (p) REVERT: J 764 ARG cc_start: 0.7536 (tpp80) cc_final: 0.6855 (ttt-90) REVERT: J 772 TRP cc_start: 0.6886 (OUTLIER) cc_final: 0.3674 (m100) REVERT: J 837 LEU cc_start: 0.8642 (mt) cc_final: 0.8141 (mt) REVERT: J 917 VAL cc_start: 0.9250 (OUTLIER) cc_final: 0.9049 (t) REVERT: J 923 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8577 (mp) REVERT: J 932 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.8064 (mtm-85) REVERT: Z 771 TYR cc_start: 0.9275 (OUTLIER) cc_final: 0.8856 (p90) REVERT: Z 812 GLU cc_start: 0.9447 (OUTLIER) cc_final: 0.9219 (tm-30) REVERT: Z 832 LEU cc_start: 0.6708 (OUTLIER) cc_final: 0.6357 (mt) REVERT: Z 884 MET cc_start: 0.8328 (ptm) cc_final: 0.8125 (ptm) REVERT: Z 902 ILE cc_start: 0.9070 (OUTLIER) cc_final: 0.8799 (mt) outliers start: 135 outliers final: 75 residues processed: 202 average time/residue: 0.2277 time to fit residues: 62.3109 Evaluate side-chains 153 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 64 time to evaluate : 0.959 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 679 ARG Chi-restraints excluded: chain F residue 687 ASN Chi-restraints excluded: chain F residue 723 THR Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 797 LYS Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 821 LYS Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 839 GLU Chi-restraints excluded: chain F residue 844 ARG Chi-restraints excluded: chain F residue 847 GLU Chi-restraints excluded: chain F residue 849 SER Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 892 LEU Chi-restraints excluded: chain F residue 893 SER Chi-restraints excluded: chain F residue 900 ASN Chi-restraints excluded: chain F residue 902 ILE Chi-restraints excluded: chain F residue 913 THR Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 917 VAL Chi-restraints excluded: chain F residue 921 ASN Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 985 ASN Chi-restraints excluded: chain F residue 987 THR Chi-restraints excluded: chain J residue 634 GLU Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 677 THR Chi-restraints excluded: chain J residue 685 LEU Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 720 ILE Chi-restraints excluded: chain J residue 721 GLU Chi-restraints excluded: chain J residue 762 SER Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 773 ILE Chi-restraints excluded: chain J residue 780 LYS Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 845 LEU Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 917 VAL Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 923 ILE Chi-restraints excluded: chain J residue 928 VAL Chi-restraints excluded: chain J residue 940 SER Chi-restraints excluded: chain J residue 949 LEU Chi-restraints excluded: chain J residue 950 THR Chi-restraints excluded: chain J residue 955 LEU Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 962 ILE Chi-restraints excluded: chain J residue 973 LEU Chi-restraints excluded: chain J residue 983 THR Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 632 SER Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 656 LEU Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 682 GLN Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 777 ILE Chi-restraints excluded: chain Z residue 780 LYS Chi-restraints excluded: chain Z residue 791 SER Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 812 GLU Chi-restraints excluded: chain Z residue 832 LEU Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 877 VAL Chi-restraints excluded: chain Z residue 880 ILE Chi-restraints excluded: chain Z residue 897 VAL Chi-restraints excluded: chain Z residue 902 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 916 PHE Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 929 PHE Chi-restraints excluded: chain Z residue 931 LYS Chi-restraints excluded: chain Z residue 933 LEU Chi-restraints excluded: chain Z residue 945 PRO Chi-restraints excluded: chain Z residue 958 LYS Chi-restraints excluded: chain Z residue 961 ASP Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 982 CYS Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 96 optimal weight: 0.7980 chunk 86 optimal weight: 4.9990 chunk 47 optimal weight: 4.9990 chunk 29 optimal weight: 0.9990 chunk 58 optimal weight: 0.8980 chunk 46 optimal weight: 20.0000 chunk 89 optimal weight: 0.8980 chunk 34 optimal weight: 0.9990 chunk 54 optimal weight: 8.9990 chunk 66 optimal weight: 0.9980 chunk 103 optimal weight: 6.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 728 GLN J 981 ASN Z 826 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7880 moved from start: 0.2075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 9034 Z= 0.232 Angle : 0.778 12.064 12293 Z= 0.402 Chirality : 0.047 0.161 1395 Planarity : 0.005 0.104 1594 Dihedral : 11.763 87.460 1401 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 0.44 % Allowed : 8.36 % Favored : 91.20 % Rotamer: Outliers : 7.25 % Allowed : 29.53 % Favored : 63.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.09 % 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: -2.65 (0.23), residues: 1137 helix: -1.52 (0.55), residues: 71 sheet: -0.80 (0.25), residues: 423 loop : -2.56 (0.22), residues: 643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP F 772 HIS 0.003 0.001 HIS J 875 PHE 0.038 0.002 PHE Z 916 TYR 0.015 0.002 TYR F 814 ARG 0.005 0.001 ARG F 901 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 84 time to evaluate : 1.008 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 943 ASN cc_start: 0.7899 (OUTLIER) cc_final: 0.7502 (t0) REVERT: F 976 VAL cc_start: 0.7898 (t) cc_final: 0.7540 (p) REVERT: F 992 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7451 (mptt) REVERT: J 634 GLU cc_start: 0.7119 (OUTLIER) cc_final: 0.6635 (tp30) REVERT: J 666 ARG cc_start: 0.7579 (OUTLIER) cc_final: 0.7321 (ptm160) REVERT: J 760 GLU cc_start: 0.7421 (pm20) cc_final: 0.7185 (pm20) REVERT: J 764 ARG cc_start: 0.7209 (tpp80) cc_final: 0.6592 (ttt-90) REVERT: J 772 TRP cc_start: 0.5458 (OUTLIER) cc_final: 0.2620 (m100) REVERT: J 814 TYR cc_start: 0.7389 (m-80) cc_final: 0.6401 (m-80) REVERT: J 837 LEU cc_start: 0.8462 (mt) cc_final: 0.7998 (mt) REVERT: J 932 ARG cc_start: 0.8249 (mmm-85) cc_final: 0.7657 (mtm-85) REVERT: Z 640 ARG cc_start: 0.8672 (ttp-110) cc_final: 0.8433 (ttp80) REVERT: Z 672 ARG cc_start: 0.6572 (OUTLIER) cc_final: 0.3393 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7764 (m-90) cc_final: 0.7450 (m-90) REVERT: Z 711 ILE cc_start: 0.7270 (OUTLIER) cc_final: 0.7024 (pp) REVERT: Z 771 TYR cc_start: 0.9136 (OUTLIER) cc_final: 0.8359 (p90) outliers start: 68 outliers final: 32 residues processed: 139 average time/residue: 0.2404 time to fit residues: 44.7949 Evaluate side-chains 112 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 72 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 687 ASN Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 900 ASN Chi-restraints excluded: chain F residue 913 THR Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 917 VAL Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 634 GLU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 720 ILE Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 787 PHE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 949 LEU Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 973 LEU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 827 LEU Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 916 PHE Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 931 LYS Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 57 optimal weight: 0.9980 chunk 32 optimal weight: 4.9990 chunk 86 optimal weight: 1.9990 chunk 70 optimal weight: 0.6980 chunk 28 optimal weight: 4.9990 chunk 103 optimal weight: 9.9990 chunk 112 optimal weight: 0.6980 chunk 92 optimal weight: 0.8980 chunk 102 optimal weight: 0.9980 chunk 35 optimal weight: 0.8980 chunk 83 optimal weight: 0.0030 overall best weight: 0.6390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 894 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 919 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.2591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9034 Z= 0.179 Angle : 0.690 12.387 12293 Z= 0.346 Chirality : 0.045 0.151 1395 Planarity : 0.005 0.089 1594 Dihedral : 8.635 92.069 1281 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 15.07 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.83 % Favored : 91.82 % Rotamer: Outliers : 6.29 % Allowed : 30.06 % Favored : 63.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.09 % 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: -2.20 (0.24), residues: 1137 helix: -0.46 (0.67), residues: 65 sheet: -0.60 (0.24), residues: 455 loop : -2.32 (0.23), residues: 617 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 772 HIS 0.002 0.001 HIS Z 875 PHE 0.018 0.002 PHE Z 916 TYR 0.012 0.001 TYR J 876 ARG 0.005 0.000 ARG F 901 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 81 time to evaluate : 0.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8727 (pp) cc_final: 0.8292 (mt) REVERT: F 868 GLU cc_start: 0.8723 (pm20) cc_final: 0.8192 (pm20) REVERT: F 943 ASN cc_start: 0.7915 (OUTLIER) cc_final: 0.7554 (t0) REVERT: F 976 VAL cc_start: 0.7799 (t) cc_final: 0.7421 (p) REVERT: F 992 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7371 (mptt) REVERT: J 634 GLU cc_start: 0.7008 (OUTLIER) cc_final: 0.6526 (tp30) REVERT: J 760 GLU cc_start: 0.7494 (pm20) cc_final: 0.7265 (pm20) REVERT: J 764 ARG cc_start: 0.6998 (tpp80) cc_final: 0.6733 (tpp80) REVERT: J 772 TRP cc_start: 0.5234 (OUTLIER) cc_final: 0.2438 (m100) REVERT: J 814 TYR cc_start: 0.7157 (m-80) cc_final: 0.6367 (m-80) REVERT: Z 640 ARG cc_start: 0.8530 (ttp-110) cc_final: 0.8291 (ttp80) REVERT: Z 698 TRP cc_start: 0.7768 (m-90) cc_final: 0.7468 (m-90) REVERT: Z 710 ARG cc_start: 0.8429 (ttm110) cc_final: 0.7935 (ttm-80) REVERT: Z 711 ILE cc_start: 0.6997 (OUTLIER) cc_final: 0.6752 (pp) REVERT: Z 753 ILE cc_start: 0.7576 (OUTLIER) cc_final: 0.7372 (pp) REVERT: Z 771 TYR cc_start: 0.9219 (OUTLIER) cc_final: 0.8450 (p90) outliers start: 59 outliers final: 29 residues processed: 132 average time/residue: 0.2160 time to fit residues: 39.6462 Evaluate side-chains 108 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 72 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 900 ASN Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 917 VAL Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 634 GLU Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 656 LEU Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 753 ILE Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 931 LYS Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 102 optimal weight: 10.0000 chunk 77 optimal weight: 9.9990 chunk 53 optimal weight: 0.4980 chunk 11 optimal weight: 0.9990 chunk 49 optimal weight: 4.9990 chunk 69 optimal weight: 0.9990 chunk 104 optimal weight: 1.9990 chunk 110 optimal weight: 7.9990 chunk 54 optimal weight: 7.9990 chunk 98 optimal weight: 3.9990 chunk 29 optimal weight: 0.7980 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 981 ASN Z 687 ASN ** Z 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.2892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 9034 Z= 0.189 Angle : 0.637 10.104 12293 Z= 0.322 Chirality : 0.044 0.156 1395 Planarity : 0.005 0.080 1594 Dihedral : 7.924 91.814 1265 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 15.76 Ramachandran Plot: Outliers : 0.35 % Allowed : 6.77 % Favored : 92.88 % Rotamer: Outliers : 6.93 % Allowed : 28.46 % Favored : 64.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.09 % 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: -2.00 (0.24), residues: 1137 helix: -0.15 (0.68), residues: 65 sheet: -0.47 (0.25), residues: 452 loop : -2.20 (0.24), residues: 620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 772 HIS 0.003 0.001 HIS F 734 PHE 0.026 0.002 PHE Z 709 TYR 0.010 0.001 TYR F 814 ARG 0.002 0.000 ARG J 790 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 82 time to evaluate : 1.055 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8694 (pp) cc_final: 0.8314 (mt) REVERT: F 868 GLU cc_start: 0.8744 (pm20) cc_final: 0.8178 (pm20) REVERT: F 943 ASN cc_start: 0.7938 (OUTLIER) cc_final: 0.7535 (t0) REVERT: F 976 VAL cc_start: 0.7813 (t) cc_final: 0.7392 (p) REVERT: F 992 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7257 (mptt) REVERT: J 634 GLU cc_start: 0.6784 (OUTLIER) cc_final: 0.6251 (tp30) REVERT: J 760 GLU cc_start: 0.7533 (pm20) cc_final: 0.7259 (pm20) REVERT: J 772 TRP cc_start: 0.5151 (OUTLIER) cc_final: 0.2285 (m100) REVERT: J 814 TYR cc_start: 0.7113 (m-80) cc_final: 0.6413 (m-80) REVERT: Z 640 ARG cc_start: 0.8498 (ttp-110) cc_final: 0.8295 (ttp80) REVERT: Z 672 ARG cc_start: 0.6861 (OUTLIER) cc_final: 0.3923 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7717 (m-90) cc_final: 0.7368 (m-90) REVERT: Z 711 ILE cc_start: 0.7115 (OUTLIER) cc_final: 0.6847 (pp) REVERT: Z 771 TYR cc_start: 0.9229 (OUTLIER) cc_final: 0.8506 (p90) REVERT: Z 980 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8388 (mm-30) outliers start: 65 outliers final: 34 residues processed: 139 average time/residue: 0.2049 time to fit residues: 40.3426 Evaluate side-chains 112 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 71 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 973 LEU Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 634 GLU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 973 LEU Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 961 ASP Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 91 optimal weight: 10.0000 chunk 62 optimal weight: 9.9990 chunk 1 optimal weight: 0.0980 chunk 82 optimal weight: 8.9990 chunk 45 optimal weight: 5.9990 chunk 94 optimal weight: 4.9990 chunk 76 optimal weight: 0.0770 chunk 0 optimal weight: 10.0000 chunk 56 optimal weight: 5.9990 chunk 98 optimal weight: 7.9990 chunk 27 optimal weight: 1.9990 overall best weight: 2.6344 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7876 moved from start: 0.2853 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 9034 Z= 0.307 Angle : 0.680 13.505 12293 Z= 0.345 Chirality : 0.045 0.167 1395 Planarity : 0.005 0.077 1594 Dihedral : 7.618 84.183 1255 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 17.75 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.38 % Favored : 89.27 % Rotamer: Outliers : 7.46 % Allowed : 29.42 % Favored : 63.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.09 % 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: -2.08 (0.24), residues: 1137 helix: -0.22 (0.67), residues: 65 sheet: -0.55 (0.24), residues: 460 loop : -2.24 (0.24), residues: 612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP J 852 HIS 0.004 0.001 HIS F 734 PHE 0.032 0.002 PHE Z 916 TYR 0.012 0.001 TYR Z 876 ARG 0.004 0.000 ARG J 790 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 69 time to evaluate : 1.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8700 (pp) cc_final: 0.8327 (mt) REVERT: F 815 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8378 (mp) REVERT: F 943 ASN cc_start: 0.7909 (OUTLIER) cc_final: 0.7493 (t0) REVERT: F 976 VAL cc_start: 0.7694 (t) cc_final: 0.7282 (p) REVERT: F 984 ILE cc_start: 0.8095 (OUTLIER) cc_final: 0.7843 (mp) REVERT: F 992 LYS cc_start: 0.8014 (OUTLIER) cc_final: 0.7441 (mptt) REVERT: J 635 TYR cc_start: 0.7754 (OUTLIER) cc_final: 0.7223 (m-80) REVERT: J 760 GLU cc_start: 0.7569 (pm20) cc_final: 0.7346 (pm20) REVERT: J 772 TRP cc_start: 0.5338 (OUTLIER) cc_final: 0.2394 (m100) REVERT: J 814 TYR cc_start: 0.7332 (m-80) cc_final: 0.6566 (m-80) REVERT: Z 640 ARG cc_start: 0.8545 (ttp-110) cc_final: 0.8331 (ttp80) REVERT: Z 672 ARG cc_start: 0.7149 (OUTLIER) cc_final: 0.4033 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7724 (m-90) cc_final: 0.7369 (m-90) REVERT: Z 711 ILE cc_start: 0.7218 (OUTLIER) cc_final: 0.6940 (pp) REVERT: Z 771 TYR cc_start: 0.9242 (OUTLIER) cc_final: 0.8702 (p90) outliers start: 70 outliers final: 45 residues processed: 127 average time/residue: 0.2111 time to fit residues: 37.1609 Evaluate side-chains 118 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 64 time to evaluate : 0.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 801 VAL Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 913 THR Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 917 VAL Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 984 ILE Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 634 GLU Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 850 LYS Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 950 THR Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 961 ASP Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 37 optimal weight: 20.0000 chunk 99 optimal weight: 5.9990 chunk 21 optimal weight: 2.9990 chunk 64 optimal weight: 0.9990 chunk 27 optimal weight: 4.9990 chunk 110 optimal weight: 5.9990 chunk 91 optimal weight: 0.9990 chunk 51 optimal weight: 3.9990 chunk 9 optimal weight: 1.9990 chunk 36 optimal weight: 2.9990 chunk 57 optimal weight: 0.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.3055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 9034 Z= 0.224 Angle : 0.646 12.376 12293 Z= 0.327 Chirality : 0.044 0.160 1395 Planarity : 0.005 0.074 1594 Dihedral : 7.478 88.664 1255 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 16.84 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.00 % Favored : 91.64 % Rotamer: Outliers : 7.04 % Allowed : 30.38 % Favored : 62.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.17 % Twisted General : 0.09 % 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: -2.00 (0.24), residues: 1137 helix: -0.12 (0.68), residues: 65 sheet: -0.44 (0.25), residues: 447 loop : -2.21 (0.23), residues: 625 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 772 HIS 0.005 0.001 HIS Z 826 PHE 0.025 0.002 PHE Z 916 TYR 0.008 0.001 TYR F 814 ARG 0.002 0.000 ARG Z 710 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 73 time to evaluate : 0.941 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8728 (pp) cc_final: 0.8310 (mt) REVERT: F 868 GLU cc_start: 0.8695 (pm20) cc_final: 0.8112 (pm20) REVERT: F 943 ASN cc_start: 0.7794 (OUTLIER) cc_final: 0.7374 (t0) REVERT: F 976 VAL cc_start: 0.7701 (t) cc_final: 0.7227 (p) REVERT: F 984 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.7836 (mp) REVERT: F 992 LYS cc_start: 0.8001 (OUTLIER) cc_final: 0.7395 (mptt) REVERT: J 635 TYR cc_start: 0.7559 (OUTLIER) cc_final: 0.7089 (m-80) REVERT: J 772 TRP cc_start: 0.5185 (OUTLIER) cc_final: 0.2252 (m100) REVERT: J 814 TYR cc_start: 0.7300 (m-80) cc_final: 0.6547 (m-80) REVERT: Z 640 ARG cc_start: 0.8535 (ttp-110) cc_final: 0.8328 (ttp80) REVERT: Z 672 ARG cc_start: 0.7103 (OUTLIER) cc_final: 0.3960 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7666 (m-90) cc_final: 0.7316 (m-90) REVERT: Z 710 ARG cc_start: 0.8412 (ttm110) cc_final: 0.8158 (ttm110) REVERT: Z 711 ILE cc_start: 0.7172 (OUTLIER) cc_final: 0.6868 (pp) REVERT: Z 771 TYR cc_start: 0.9220 (OUTLIER) cc_final: 0.8663 (p90) REVERT: Z 922 GLN cc_start: 0.7173 (OUTLIER) cc_final: 0.6211 (mp-120) outliers start: 66 outliers final: 43 residues processed: 125 average time/residue: 0.2142 time to fit residues: 37.0873 Evaluate side-chains 119 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 67 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 801 VAL Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 965 SER Chi-restraints excluded: chain F residue 984 ILE Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 950 THR Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 862 MET Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 909 ASN Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 922 GLN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 106 optimal weight: 0.0010 chunk 12 optimal weight: 6.9990 chunk 62 optimal weight: 5.9990 chunk 80 optimal weight: 2.9990 chunk 92 optimal weight: 4.9990 chunk 61 optimal weight: 6.9990 chunk 109 optimal weight: 4.9990 chunk 68 optimal weight: 0.9980 chunk 66 optimal weight: 2.9990 chunk 50 optimal weight: 2.9990 chunk 67 optimal weight: 0.0170 overall best weight: 1.4028 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.3204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 9034 Z= 0.207 Angle : 0.637 11.525 12293 Z= 0.322 Chirality : 0.044 0.166 1395 Planarity : 0.005 0.072 1594 Dihedral : 6.694 52.101 1252 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 15.81 Ramachandran Plot: Outliers : 0.44 % Allowed : 8.44 % Favored : 91.12 % Rotamer: Outliers : 6.18 % Allowed : 31.88 % Favored : 61.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.09 % 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: -1.94 (0.25), residues: 1137 helix: -0.02 (0.69), residues: 65 sheet: -0.30 (0.25), residues: 429 loop : -2.21 (0.23), residues: 643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP J 852 HIS 0.004 0.001 HIS Z 826 PHE 0.022 0.002 PHE Z 916 TYR 0.008 0.001 TYR Z 876 ARG 0.002 0.000 ARG J 790 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 71 time to evaluate : 1.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8720 (pp) cc_final: 0.8278 (mt) REVERT: F 868 GLU cc_start: 0.8734 (pm20) cc_final: 0.7961 (pm20) REVERT: F 943 ASN cc_start: 0.7944 (OUTLIER) cc_final: 0.7542 (t0) REVERT: F 984 ILE cc_start: 0.8047 (OUTLIER) cc_final: 0.7836 (mp) REVERT: F 992 LYS cc_start: 0.7855 (OUTLIER) cc_final: 0.7324 (mptt) REVERT: J 635 TYR cc_start: 0.7313 (OUTLIER) cc_final: 0.6892 (m-80) REVERT: J 772 TRP cc_start: 0.5115 (OUTLIER) cc_final: 0.2071 (m100) REVERT: J 814 TYR cc_start: 0.7245 (m-80) cc_final: 0.6549 (m-80) REVERT: Z 640 ARG cc_start: 0.8514 (ttp-110) cc_final: 0.8302 (ttp80) REVERT: Z 672 ARG cc_start: 0.7149 (OUTLIER) cc_final: 0.3987 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7645 (m-90) cc_final: 0.7286 (m-90) REVERT: Z 711 ILE cc_start: 0.7177 (OUTLIER) cc_final: 0.6873 (pp) REVERT: Z 771 TYR cc_start: 0.9214 (OUTLIER) cc_final: 0.8657 (p90) REVERT: Z 922 GLN cc_start: 0.7165 (OUTLIER) cc_final: 0.6206 (mp-120) outliers start: 58 outliers final: 46 residues processed: 116 average time/residue: 0.2239 time to fit residues: 36.3774 Evaluate side-chains 126 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 71 time to evaluate : 1.015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 965 SER Chi-restraints excluded: chain F residue 984 ILE Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 950 THR Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 768 THR Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 773 ILE Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 862 MET Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 909 ASN Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 922 GLN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 43 optimal weight: 5.9990 chunk 65 optimal weight: 8.9990 chunk 33 optimal weight: 6.9990 chunk 21 optimal weight: 2.9990 chunk 69 optimal weight: 7.9990 chunk 74 optimal weight: 0.9990 chunk 54 optimal weight: 7.9990 chunk 10 optimal weight: 0.8980 chunk 86 optimal weight: 0.9990 chunk 99 optimal weight: 7.9990 chunk 105 optimal weight: 4.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.3195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 9034 Z= 0.272 Angle : 0.667 13.153 12293 Z= 0.337 Chirality : 0.044 0.154 1395 Planarity : 0.005 0.071 1594 Dihedral : 6.773 52.393 1250 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 0.44 % Allowed : 9.85 % Favored : 89.71 % Rotamer: Outliers : 6.50 % Allowed : 31.66 % Favored : 61.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.09 % 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: -2.00 (0.25), residues: 1137 helix: -0.04 (0.69), residues: 65 sheet: -0.35 (0.26), residues: 429 loop : -2.26 (0.23), residues: 643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 772 HIS 0.005 0.001 HIS Z 826 PHE 0.025 0.002 PHE Z 916 TYR 0.010 0.001 TYR Z 876 ARG 0.011 0.000 ARG Z 710 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 68 time to evaluate : 0.984 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 815 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8288 (mp) REVERT: F 943 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7490 (t0) REVERT: F 976 VAL cc_start: 0.7683 (t) cc_final: 0.7293 (p) REVERT: F 984 ILE cc_start: 0.8040 (OUTLIER) cc_final: 0.7823 (mp) REVERT: F 992 LYS cc_start: 0.7814 (OUTLIER) cc_final: 0.7285 (mptt) REVERT: J 635 TYR cc_start: 0.7277 (OUTLIER) cc_final: 0.6852 (m-80) REVERT: J 772 TRP cc_start: 0.5207 (OUTLIER) cc_final: 0.2199 (m100) REVERT: J 814 TYR cc_start: 0.7311 (m-80) cc_final: 0.6580 (m-80) REVERT: Z 640 ARG cc_start: 0.8534 (ttp-110) cc_final: 0.8315 (ttp80) REVERT: Z 672 ARG cc_start: 0.7152 (OUTLIER) cc_final: 0.4022 (ptt-90) REVERT: Z 710 ARG cc_start: 0.8469 (ttm110) cc_final: 0.8262 (ttm110) REVERT: Z 711 ILE cc_start: 0.7244 (OUTLIER) cc_final: 0.6910 (pp) REVERT: Z 922 GLN cc_start: 0.7467 (OUTLIER) cc_final: 0.6510 (mp-120) outliers start: 61 outliers final: 50 residues processed: 116 average time/residue: 0.2256 time to fit residues: 36.4739 Evaluate side-chains 125 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 66 time to evaluate : 1.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 801 VAL Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 882 LEU Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 965 SER Chi-restraints excluded: chain F residue 984 ILE Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 950 THR Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 768 THR Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 773 ILE Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 862 MET Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 909 ASN Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 922 GLN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 961 ASP Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 96 optimal weight: 3.9990 chunk 102 optimal weight: 9.9990 chunk 105 optimal weight: 1.9990 chunk 61 optimal weight: 8.9990 chunk 44 optimal weight: 3.9990 chunk 80 optimal weight: 10.0000 chunk 31 optimal weight: 0.8980 chunk 92 optimal weight: 3.9990 chunk 67 optimal weight: 0.7980 chunk 108 optimal weight: 0.9990 chunk 66 optimal weight: 0.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 869 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.3383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9034 Z= 0.194 Angle : 0.634 11.178 12293 Z= 0.321 Chirality : 0.044 0.147 1395 Planarity : 0.005 0.066 1594 Dihedral : 6.561 52.162 1250 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 15.13 Ramachandran Plot: Outliers : 0.44 % Allowed : 7.65 % Favored : 91.91 % Rotamer: Outliers : 6.72 % Allowed : 31.66 % Favored : 61.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.09 % 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: -1.92 (0.25), residues: 1137 helix: 0.04 (0.69), residues: 65 sheet: -0.22 (0.26), residues: 421 loop : -2.25 (0.23), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP Z 698 HIS 0.004 0.001 HIS Z 826 PHE 0.021 0.001 PHE Z 929 TYR 0.007 0.001 TYR F 814 ARG 0.010 0.000 ARG Z 710 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 78 time to evaluate : 0.948 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8683 (pp) cc_final: 0.8215 (mt) REVERT: F 815 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8134 (mp) REVERT: F 868 GLU cc_start: 0.8647 (pm20) cc_final: 0.7927 (pm20) REVERT: F 943 ASN cc_start: 0.7932 (OUTLIER) cc_final: 0.7564 (t0) REVERT: F 976 VAL cc_start: 0.7670 (t) cc_final: 0.7287 (p) REVERT: F 992 LYS cc_start: 0.7737 (OUTLIER) cc_final: 0.7304 (mptt) REVERT: J 635 TYR cc_start: 0.7146 (OUTLIER) cc_final: 0.6783 (m-80) REVERT: J 772 TRP cc_start: 0.5081 (OUTLIER) cc_final: 0.1989 (m100) REVERT: J 814 TYR cc_start: 0.7201 (m-80) cc_final: 0.6507 (m-80) REVERT: Z 640 ARG cc_start: 0.8502 (ttp-110) cc_final: 0.8288 (ttp80) REVERT: Z 672 ARG cc_start: 0.7123 (OUTLIER) cc_final: 0.4048 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7839 (m-90) cc_final: 0.7489 (m-90) REVERT: Z 711 ILE cc_start: 0.7097 (OUTLIER) cc_final: 0.6788 (pp) REVERT: Z 771 TYR cc_start: 0.9210 (OUTLIER) cc_final: 0.8714 (p90) REVERT: Z 922 GLN cc_start: 0.7252 (OUTLIER) cc_final: 0.6283 (mp-120) REVERT: Z 994 VAL cc_start: 0.4517 (OUTLIER) cc_final: 0.4282 (p) outliers start: 63 outliers final: 46 residues processed: 129 average time/residue: 0.2238 time to fit residues: 40.1709 Evaluate side-chains 128 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 72 time to evaluate : 1.143 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 882 LEU Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 965 SER Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 766 LEU Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 768 THR Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 773 ILE Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 862 MET Chi-restraints excluded: chain Z residue 869 GLN Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 909 ASN Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 922 GLN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 51 optimal weight: 5.9990 chunk 75 optimal weight: 10.0000 chunk 113 optimal weight: 3.9990 chunk 104 optimal weight: 4.9990 chunk 90 optimal weight: 6.9990 chunk 9 optimal weight: 20.0000 chunk 69 optimal weight: 2.9990 chunk 55 optimal weight: 0.9990 chunk 71 optimal weight: 1.9990 chunk 96 optimal weight: 3.9990 chunk 27 optimal weight: 2.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 869 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7862 moved from start: 0.3297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 9034 Z= 0.307 Angle : 0.702 13.407 12293 Z= 0.356 Chirality : 0.045 0.212 1395 Planarity : 0.005 0.068 1594 Dihedral : 6.746 52.730 1250 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 17.35 Ramachandran Plot: Outliers : 0.44 % Allowed : 10.55 % Favored : 89.01 % Rotamer: Outliers : 6.40 % Allowed : 31.88 % Favored : 61.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.09 % 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: -2.03 (0.25), residues: 1137 helix: -0.01 (0.70), residues: 65 sheet: -0.30 (0.26), residues: 421 loop : -2.32 (0.23), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP Z 698 HIS 0.004 0.001 HIS F 734 PHE 0.028 0.002 PHE Z 916 TYR 0.013 0.001 TYR Z 876 ARG 0.013 0.000 ARG Z 710 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2274 Ramachandran restraints generated. 1137 Oldfield, 0 Emsley, 1137 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 71 time to evaluate : 1.058 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 773 ILE cc_start: 0.8749 (pp) cc_final: 0.8278 (mt) REVERT: F 815 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8147 (mp) REVERT: F 943 ASN cc_start: 0.8000 (OUTLIER) cc_final: 0.7633 (t0) REVERT: F 976 VAL cc_start: 0.7574 (t) cc_final: 0.7185 (p) REVERT: F 992 LYS cc_start: 0.7802 (OUTLIER) cc_final: 0.7364 (mptt) REVERT: J 635 TYR cc_start: 0.7300 (OUTLIER) cc_final: 0.7081 (m-80) REVERT: J 772 TRP cc_start: 0.5229 (OUTLIER) cc_final: 0.2214 (m100) REVERT: J 814 TYR cc_start: 0.7349 (m-80) cc_final: 0.6606 (m-80) REVERT: J 824 GLU cc_start: 0.8578 (pp20) cc_final: 0.8287 (pt0) REVERT: Z 634 GLU cc_start: 0.8603 (mp0) cc_final: 0.7363 (tt0) REVERT: Z 640 ARG cc_start: 0.8540 (ttp-110) cc_final: 0.8317 (ttp80) REVERT: Z 672 ARG cc_start: 0.7245 (OUTLIER) cc_final: 0.4192 (ptt-90) REVERT: Z 698 TRP cc_start: 0.7796 (m-90) cc_final: 0.7385 (m-90) REVERT: Z 711 ILE cc_start: 0.7266 (OUTLIER) cc_final: 0.6919 (pp) REVERT: Z 869 GLN cc_start: 0.6580 (OUTLIER) cc_final: 0.4922 (mp10) REVERT: Z 922 GLN cc_start: 0.7488 (OUTLIER) cc_final: 0.6518 (mp-120) REVERT: Z 994 VAL cc_start: 0.4500 (OUTLIER) cc_final: 0.4250 (p) outliers start: 60 outliers final: 46 residues processed: 119 average time/residue: 0.2227 time to fit residues: 36.8398 Evaluate side-chains 124 residues out of total 938 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 68 time to evaluate : 1.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 734 HIS Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 804 VAL Chi-restraints excluded: chain F residue 815 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 836 GLU Chi-restraints excluded: chain F residue 837 LEU Chi-restraints excluded: chain F residue 838 THR Chi-restraints excluded: chain F residue 841 ASN Chi-restraints excluded: chain F residue 865 VAL Chi-restraints excluded: chain F residue 882 LEU Chi-restraints excluded: chain F residue 913 THR Chi-restraints excluded: chain F residue 915 MET Chi-restraints excluded: chain F residue 939 THR Chi-restraints excluded: chain F residue 943 ASN Chi-restraints excluded: chain F residue 954 LYS Chi-restraints excluded: chain F residue 965 SER Chi-restraints excluded: chain F residue 992 LYS Chi-restraints excluded: chain J residue 635 TYR Chi-restraints excluded: chain J residue 654 LEU Chi-restraints excluded: chain J residue 666 ARG Chi-restraints excluded: chain J residue 687 ASN Chi-restraints excluded: chain J residue 772 TRP Chi-restraints excluded: chain J residue 921 ASN Chi-restraints excluded: chain J residue 961 ASP Chi-restraints excluded: chain J residue 967 ASN Chi-restraints excluded: chain J residue 980 GLU Chi-restraints excluded: chain J residue 994 VAL Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 635 TYR Chi-restraints excluded: chain Z residue 661 ASP Chi-restraints excluded: chain Z residue 672 ARG Chi-restraints excluded: chain Z residue 681 THR Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 711 ILE Chi-restraints excluded: chain Z residue 743 GLN Chi-restraints excluded: chain Z residue 768 THR Chi-restraints excluded: chain Z residue 771 TYR Chi-restraints excluded: chain Z residue 773 ILE Chi-restraints excluded: chain Z residue 790 ARG Chi-restraints excluded: chain Z residue 792 VAL Chi-restraints excluded: chain Z residue 795 VAL Chi-restraints excluded: chain Z residue 862 MET Chi-restraints excluded: chain Z residue 867 ILE Chi-restraints excluded: chain Z residue 869 GLN Chi-restraints excluded: chain Z residue 904 PHE Chi-restraints excluded: chain Z residue 909 ASN Chi-restraints excluded: chain Z residue 921 ASN Chi-restraints excluded: chain Z residue 922 GLN Chi-restraints excluded: chain Z residue 939 THR Chi-restraints excluded: chain Z residue 975 ASN Chi-restraints excluded: chain Z residue 976 VAL Chi-restraints excluded: chain Z residue 994 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 114 random chunks: chunk 83 optimal weight: 1.9990 chunk 13 optimal weight: 6.9990 chunk 25 optimal weight: 9.9990 chunk 90 optimal weight: 5.9990 chunk 37 optimal weight: 9.9990 chunk 93 optimal weight: 4.9990 chunk 11 optimal weight: 0.9990 chunk 16 optimal weight: 0.9990 chunk 79 optimal weight: 0.0070 chunk 5 optimal weight: 0.6980 chunk 65 optimal weight: 5.9990 overall best weight: 0.9404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 869 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4235 r_free = 0.4235 target = 0.136668 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3955 r_free = 0.3955 target = 0.114913 restraints weight = 20899.171| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3948 r_free = 0.3948 target = 0.116220 restraints weight = 11886.438| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.117191 restraints weight = 8161.297| |-----------------------------------------------------------------------------| r_work (final): 0.3954 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.3493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9034 Z= 0.188 Angle : 0.646 10.954 12293 Z= 0.329 Chirality : 0.044 0.151 1395 Planarity : 0.005 0.066 1594 Dihedral : 6.521 52.971 1250 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 15.18 Ramachandran Plot: Outliers : 0.44 % Allowed : 7.21 % Favored : 92.35 % Rotamer: Outliers : 5.86 % Allowed : 32.62 % Favored : 61.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.09 % 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: -1.90 (0.25), residues: 1137 helix: -0.12 (0.69), residues: 65 sheet: -0.19 (0.26), residues: 421 loop : -2.23 (0.23), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP Z 698 HIS 0.003 0.001 HIS Z 826 PHE 0.021 0.002 PHE Z 929 TYR 0.007 0.001 TYR F 814 ARG 0.015 0.000 ARG Z 710 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1921.81 seconds wall clock time: 36 minutes 23.74 seconds (2183.74 seconds total)