Starting phenix.real_space_refine on Fri Sep 19 02:17:42 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.49 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.map" model { file = "/net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bm3_44686/09_2025/9bm3_44686.cif" } resolution = 3.49 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.019 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 9 5.49 5 S 111 5.16 5 C 13892 2.51 5 N 3777 2.21 5 O 4078 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 102 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 21867 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 21755 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2711, 21755 Classifications: {'peptide': 2711} Link IDs: {'PTRANS': 126, 'TRANS': 2584} Chain breaks: 5 Chain: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 112 Unusual residues: {'ADP': 3, 'ATP': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Time building chain proxies: 4.38, per 1000 atoms: 0.20 Number of scatterers: 21867 At special positions: 0 Unit cell: (146.432, 158.08, 122.304, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 111 16.00 P 9 15.00 O 4078 8.00 N 3777 7.00 C 13892 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.02 Conformation dependent library (CDL) restraints added in 981.6 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5152 Finding SS restraints... Secondary structure from input PDB file: 117 helices and 18 sheets defined 61.0% alpha, 8.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.01 Creating SS restraints... Processing helix chain 'A' and resid 1626 through 1632 removed outlier: 3.775A pdb=" N PHE A1629 " --> pdb=" O PHE A1626 " (cutoff:3.500A) Processing helix chain 'A' and resid 1633 through 1643 Processing helix chain 'A' and resid 1646 through 1649 Processing helix chain 'A' and resid 1650 through 1658 Processing helix chain 'A' and resid 1697 through 1728 Processing helix chain 'A' and resid 1734 through 1745 Processing helix chain 'A' and resid 1746 through 1770 Processing helix chain 'A' and resid 1777 through 1796 Processing helix chain 'A' and resid 1801 through 1829 Processing helix chain 'A' and resid 1835 through 1841 removed outlier: 4.163A pdb=" N GLN A1841 " --> pdb=" O GLU A1837 " (cutoff:3.500A) Processing helix chain 'A' and resid 1882 through 1898 Processing helix chain 'A' and resid 1911 through 1923 removed outlier: 3.552A pdb=" N VAL A1916 " --> pdb=" O LYS A1912 " (cutoff:3.500A) Processing helix chain 'A' and resid 1938 through 1952 Processing helix chain 'A' and resid 1959 through 1963 Processing helix chain 'A' and resid 1964 through 1986 Processing helix chain 'A' and resid 2045 through 2058 Processing helix chain 'A' and resid 2061 through 2080 Proline residue: A2071 - end of helix removed outlier: 3.610A pdb=" N LEU A2080 " --> pdb=" O CYS A2076 " (cutoff:3.500A) Processing helix chain 'A' and resid 2089 through 2118 Processing helix chain 'A' and resid 2123 through 2130 Processing helix chain 'A' and resid 2133 through 2146 Processing helix chain 'A' and resid 2147 through 2149 No H-bonds generated for 'chain 'A' and resid 2147 through 2149' Processing helix chain 'A' and resid 2152 through 2165 removed outlier: 4.446A pdb=" N LEU A2156 " --> pdb=" O GLU A2152 " (cutoff:3.500A) Processing helix chain 'A' and resid 2175 through 2190 Processing helix chain 'A' and resid 2200 through 2217 Processing helix chain 'A' and resid 2229 through 2246 Processing helix chain 'A' and resid 2260 through 2265 Processing helix chain 'A' and resid 2278 through 2290 removed outlier: 3.629A pdb=" N SER A2290 " --> pdb=" O LYS A2286 " (cutoff:3.500A) Processing helix chain 'A' and resid 2311 through 2320 removed outlier: 3.772A pdb=" N LEU A2315 " --> pdb=" O TRP A2311 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N SER A2317 " --> pdb=" O GLU A2313 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N VAL A2318 " --> pdb=" O ASN A2314 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP A2320 " --> pdb=" O ASN A2316 " (cutoff:3.500A) Processing helix chain 'A' and resid 2352 through 2359 removed outlier: 3.542A pdb=" N CYS A2359 " --> pdb=" O THR A2355 " (cutoff:3.500A) Processing helix chain 'A' and resid 2370 through 2385 removed outlier: 3.508A pdb=" N ILE A2374 " --> pdb=" O SER A2370 " (cutoff:3.500A) Processing helix chain 'A' and resid 2411 through 2424 Processing helix chain 'A' and resid 2425 through 2428 removed outlier: 3.724A pdb=" N THR A2428 " --> pdb=" O PRO A2425 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2425 through 2428' Processing helix chain 'A' and resid 2431 through 2443 removed outlier: 3.556A pdb=" N GLN A2442 " --> pdb=" O GLU A2438 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU A2443 " --> pdb=" O HIS A2439 " (cutoff:3.500A) Processing helix chain 'A' and resid 2450 through 2476 Processing helix chain 'A' and resid 2482 through 2503 removed outlier: 3.697A pdb=" N SER A2503 " --> pdb=" O LEU A2499 " (cutoff:3.500A) Processing helix chain 'A' and resid 2507 through 2522 Processing helix chain 'A' and resid 2533 through 2535 No H-bonds generated for 'chain 'A' and resid 2533 through 2535' Processing helix chain 'A' and resid 2548 through 2552 Processing helix chain 'A' and resid 2558 through 2562 removed outlier: 3.512A pdb=" N VAL A2562 " --> pdb=" O THR A2559 " (cutoff:3.500A) Processing helix chain 'A' and resid 2571 through 2587 removed outlier: 3.554A pdb=" N GLU A2587 " --> pdb=" O THR A2583 " (cutoff:3.500A) Processing helix chain 'A' and resid 2601 through 2612 Processing helix chain 'A' and resid 2627 through 2638 removed outlier: 4.129A pdb=" N LEU A2631 " --> pdb=" O THR A2627 " (cutoff:3.500A) Processing helix chain 'A' and resid 2677 through 2690 Processing helix chain 'A' and resid 2724 through 2729 Processing helix chain 'A' and resid 2740 through 2756 Processing helix chain 'A' and resid 2757 through 2764 Proline residue: A2760 - end of helix removed outlier: 5.259A pdb=" N THR A2764 " --> pdb=" O SER A2761 " (cutoff:3.500A) Processing helix chain 'A' and resid 2765 through 2784 removed outlier: 3.516A pdb=" N ALA A2771 " --> pdb=" O GLU A2767 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR A2777 " --> pdb=" O MET A2773 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET A2779 " --> pdb=" O GLU A2775 " (cutoff:3.500A) Processing helix chain 'A' and resid 2795 through 2811 removed outlier: 3.759A pdb=" N MET A2799 " --> pdb=" O SER A2795 " (cutoff:3.500A) Processing helix chain 'A' and resid 2817 through 2834 Processing helix chain 'A' and resid 2839 through 2858 Processing helix chain 'A' and resid 2862 through 2867 Processing helix chain 'A' and resid 2885 through 2904 Processing helix chain 'A' and resid 2912 through 2928 removed outlier: 3.692A pdb=" N LEU A2916 " --> pdb=" O PHE A2912 " (cutoff:3.500A) Processing helix chain 'A' and resid 2942 through 2954 Processing helix chain 'A' and resid 2968 through 2984 Processing helix chain 'A' and resid 3001 through 3015 removed outlier: 3.972A pdb=" N LEU A3005 " --> pdb=" O ASP A3001 " (cutoff:3.500A) Processing helix chain 'A' and resid 3023 through 3041 Processing helix chain 'A' and resid 3046 through 3062 removed outlier: 3.520A pdb=" N LEU A3050 " --> pdb=" O SER A3046 " (cutoff:3.500A) Processing helix chain 'A' and resid 3071 through 3082 Processing helix chain 'A' and resid 3083 through 3088 removed outlier: 3.572A pdb=" N ARG A3088 " --> pdb=" O ALA A3084 " (cutoff:3.500A) Processing helix chain 'A' and resid 3098 through 3110 Processing helix chain 'A' and resid 3138 through 3165 Processing helix chain 'A' and resid 3172 through 3220 removed outlier: 3.686A pdb=" N TYR A3176 " --> pdb=" O THR A3172 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLU A3196 " --> pdb=" O SER A3192 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS A3209 " --> pdb=" O LEU A3205 " (cutoff:3.500A) Processing helix chain 'A' and resid 3473 through 3516 removed outlier: 5.141A pdb=" N ALA A3504 " --> pdb=" O MET A3500 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N GLY A3505 " --> pdb=" O SER A3501 " (cutoff:3.500A) Processing helix chain 'A' and resid 3521 through 3539 Processing helix chain 'A' and resid 3548 through 3553 removed outlier: 3.732A pdb=" N LEU A3553 " --> pdb=" O ARG A3549 " (cutoff:3.500A) Processing helix chain 'A' and resid 3555 through 3565 Processing helix chain 'A' and resid 3570 through 3582 Processing helix chain 'A' and resid 3594 through 3604 removed outlier: 3.760A pdb=" N GLU A3598 " --> pdb=" O GLY A3594 " (cutoff:3.500A) Processing helix chain 'A' and resid 3618 through 3629 Processing helix chain 'A' and resid 3644 through 3651 removed outlier: 4.440A pdb=" N VAL A3648 " --> pdb=" O VAL A3644 " (cutoff:3.500A) Processing helix chain 'A' and resid 3689 through 3696 Processing helix chain 'A' and resid 3704 through 3720 Processing helix chain 'A' and resid 3721 through 3737 removed outlier: 3.693A pdb=" N GLN A3735 " --> pdb=" O LEU A3731 " (cutoff:3.500A) Processing helix chain 'A' and resid 3737 through 3755 Processing helix chain 'A' and resid 3766 through 3791 Processing helix chain 'A' and resid 3793 through 3818 removed outlier: 3.911A pdb=" N TYR A3801 " --> pdb=" O VAL A3797 " (cutoff:3.500A) Proline residue: A3803 - end of helix Processing helix chain 'A' and resid 3828 through 3841 removed outlier: 3.539A pdb=" N PHE A3832 " --> pdb=" O SER A3828 " (cutoff:3.500A) Processing helix chain 'A' and resid 3843 through 3847 Processing helix chain 'A' and resid 3851 through 3872 Processing helix chain 'A' and resid 3873 through 3875 No H-bonds generated for 'chain 'A' and resid 3873 through 3875' Processing helix chain 'A' and resid 3879 through 3895 Processing helix chain 'A' and resid 3901 through 3911 Processing helix chain 'A' and resid 3912 through 3914 No H-bonds generated for 'chain 'A' and resid 3912 through 3914' Processing helix chain 'A' and resid 3928 through 3939 Processing helix chain 'A' and resid 3946 through 3954 Processing helix chain 'A' and resid 3956 through 3962 removed outlier: 3.814A pdb=" N ASP A3962 " --> pdb=" O GLY A3958 " (cutoff:3.500A) Processing helix chain 'A' and resid 3965 through 3970 removed outlier: 3.991A pdb=" N VAL A3970 " --> pdb=" O GLU A3967 " (cutoff:3.500A) Processing helix chain 'A' and resid 3981 through 3997 Processing helix chain 'A' and resid 4000 through 4013 removed outlier: 3.602A pdb=" N MET A4007 " --> pdb=" O ALA A4003 " (cutoff:3.500A) Processing helix chain 'A' and resid 4018 through 4023 removed outlier: 3.945A pdb=" N GLU A4022 " --> pdb=" O MET A4018 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLN A4023 " --> pdb=" O SER A4019 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 4018 through 4023' Processing helix chain 'A' and resid 4026 through 4033 Processing helix chain 'A' and resid 4051 through 4062 removed outlier: 3.769A pdb=" N VAL A4055 " --> pdb=" O ALA A4051 " (cutoff:3.500A) Processing helix chain 'A' and resid 4073 through 4091 removed outlier: 4.243A pdb=" N LYS A4089 " --> pdb=" O ASN A4085 " (cutoff:3.500A) Processing helix chain 'A' and resid 4099 through 4101 No H-bonds generated for 'chain 'A' and resid 4099 through 4101' Processing helix chain 'A' and resid 4102 through 4115 removed outlier: 3.690A pdb=" N SER A4115 " --> pdb=" O LYS A4111 " (cutoff:3.500A) Processing helix chain 'A' and resid 4135 through 4141 Processing helix chain 'A' and resid 4152 through 4164 Processing helix chain 'A' and resid 4165 through 4170 removed outlier: 3.659A pdb=" N ILE A4169 " --> pdb=" O PRO A4165 " (cutoff:3.500A) Processing helix chain 'A' and resid 4174 through 4193 removed outlier: 4.514A pdb=" N ARG A4178 " --> pdb=" O ASN A4174 " (cutoff:3.500A) Processing helix chain 'A' and resid 4196 through 4201 Processing helix chain 'A' and resid 4208 through 4227 removed outlier: 3.503A pdb=" N LEU A4212 " --> pdb=" O GLY A4208 " (cutoff:3.500A) Processing helix chain 'A' and resid 4239 through 4250 Processing helix chain 'A' and resid 4258 through 4273 Processing helix chain 'A' and resid 4274 through 4279 Processing helix chain 'A' and resid 4301 through 4311 removed outlier: 3.544A pdb=" N PHE A4305 " --> pdb=" O ARG A4301 " (cutoff:3.500A) Processing helix chain 'A' and resid 4317 through 4321 Processing helix chain 'A' and resid 4326 through 4346 Processing helix chain 'A' and resid 4375 through 4391 Processing helix chain 'A' and resid 4401 through 4407 Processing helix chain 'A' and resid 4407 through 4439 Processing helix chain 'A' and resid 4445 through 4458 Processing helix chain 'A' and resid 4474 through 4499 Processing helix chain 'A' and resid 4500 through 4506 removed outlier: 3.939A pdb=" N ASN A4506 " --> pdb=" O LYS A4502 " (cutoff:3.500A) Processing helix chain 'A' and resid 4516 through 4533 removed outlier: 3.502A pdb=" N TYR A4520 " --> pdb=" O VAL A4516 " (cutoff:3.500A) Processing helix chain 'A' and resid 4535 through 4537 No H-bonds generated for 'chain 'A' and resid 4535 through 4537' Processing helix chain 'A' and resid 4631 through 4638 Processing sheet with id=AA1, first strand: chain 'A' and resid 1661 through 1666 removed outlier: 7.876A pdb=" N GLY A1675 " --> pdb=" O THR A1688 " (cutoff:3.500A) removed outlier: 10.644A pdb=" N THR A1688 " --> pdb=" O GLY A1675 " (cutoff:3.500A) removed outlier: 11.589A pdb=" N SER A1677 " --> pdb=" O PHE A1686 " (cutoff:3.500A) removed outlier: 11.645A pdb=" N PHE A1686 " --> pdb=" O SER A1677 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1843 through 1846 Processing sheet with id=AA3, first strand: chain 'A' and resid 1901 through 1905 removed outlier: 6.776A pdb=" N GLY A1901 " --> pdb=" O ARG A2037 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N LEU A2039 " --> pdb=" O GLY A1901 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N SER A1903 " --> pdb=" O LEU A2039 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 1928 through 1931 removed outlier: 6.441A pdb=" N GLY A1955 " --> pdb=" O PHE A2015 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1998 through 2001 Processing sheet with id=AA6, first strand: chain 'A' and resid 2249 through 2253 removed outlier: 6.842A pdb=" N GLY A2219 " --> pdb=" O GLY A2360 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N VAL A2362 " --> pdb=" O GLY A2219 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N MET A2221 " --> pdb=" O VAL A2362 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 2266 through 2268 Processing sheet with id=AA8, first strand: chain 'A' and resid 2324 through 2326 Processing sheet with id=AA9, first strand: chain 'A' and resid 2537 through 2539 Processing sheet with id=AB1, first strand: chain 'A' and resid 2617 through 2620 removed outlier: 5.934A pdb=" N LEU A2659 " --> pdb=" O GLN A2707 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N VAL A2709 " --> pdb=" O LEU A2659 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N LEU A2661 " --> pdb=" O VAL A2709 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N ALA A2711 " --> pdb=" O LEU A2661 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N CYS A2663 " --> pdb=" O ALA A2711 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N VAL A2592 " --> pdb=" O VAL A2734 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 2639 through 2643 removed outlier: 4.639A pdb=" N VAL A2648 " --> pdb=" O TRP A2700 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 2873 through 2874 removed outlier: 3.971A pdb=" N SER A2874 " --> pdb=" O ILE A2882 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ILE A2882 " --> pdb=" O SER A2874 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 2957 through 2960 removed outlier: 6.205A pdb=" N SER A2957 " --> pdb=" O ALA A2991 " (cutoff:3.500A) removed outlier: 7.036A pdb=" N ILE A2993 " --> pdb=" O SER A2957 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N TYR A2959 " --> pdb=" O ILE A2993 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N ASP A2995 " --> pdb=" O TYR A2959 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N LEU A2934 " --> pdb=" O ASN A3092 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N PHE A3094 " --> pdb=" O LEU A2934 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N ILE A2936 " --> pdb=" O PHE A3094 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 3610 through 3612 removed outlier: 6.229A pdb=" N THR A3610 " --> pdb=" O LEU A3634 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 3654 through 3656 Processing sheet with id=AB7, first strand: chain 'A' and resid 4066 through 4070 removed outlier: 6.541A pdb=" N VAL A4094 " --> pdb=" O PHE A4125 " (cutoff:3.500A) removed outlier: 7.730A pdb=" N THR A4127 " --> pdb=" O VAL A4094 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU A4096 " --> pdb=" O THR A4127 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N GLU A4129 " --> pdb=" O LEU A4096 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N VAL A4041 " --> pdb=" O LEU A4126 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N MET A4128 " --> pdb=" O VAL A4041 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N MET A4043 " --> pdb=" O MET A4128 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 4509 through 4510 Processing sheet with id=AB9, first strand: chain 'A' and resid 4568 through 4571 removed outlier: 3.869A pdb=" N PHE A4620 " --> pdb=" O VAL A4609 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N VAL A4642 " --> pdb=" O THR A4606 " (cutoff:3.500A) 1257 hydrogen bonds defined for protein. 3672 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: 5.82 Time building geometry restraints manager: 2.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 5686 1.33 - 1.46: 4345 1.46 - 1.58: 12107 1.58 - 1.70: 17 1.70 - 1.82: 185 Bond restraints: 22340 Sorted by residual: bond pdb=" C4 ADP A4701 " pdb=" C5 ADP A4701 " ideal model delta sigma weight residual 1.490 1.380 0.110 2.00e-02 2.50e+03 3.03e+01 bond pdb=" C5 ADP A4701 " pdb=" C6 ADP A4701 " ideal model delta sigma weight residual 1.490 1.406 0.084 2.00e-02 2.50e+03 1.77e+01 bond pdb=" N ILE A2049 " pdb=" CA ILE A2049 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.25e-02 6.40e+03 7.83e+00 bond pdb=" N GLY A2089 " pdb=" CA GLY A2089 " ideal model delta sigma weight residual 1.446 1.476 -0.030 1.06e-02 8.90e+03 7.75e+00 bond pdb=" N LYS A1878 " pdb=" CA LYS A1878 " ideal model delta sigma weight residual 1.456 1.489 -0.033 1.22e-02 6.72e+03 7.53e+00 ... (remaining 22335 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.76: 29996 2.76 - 5.51: 270 5.51 - 8.27: 23 8.27 - 11.02: 15 11.02 - 13.78: 4 Bond angle restraints: 30308 Sorted by residual: angle pdb=" PB ATP A4702 " pdb=" O3B ATP A4702 " pdb=" PG ATP A4702 " ideal model delta sigma weight residual 139.87 128.63 11.24 1.00e+00 1.00e+00 1.26e+02 angle pdb=" CA PRO A2812 " pdb=" N PRO A2812 " pdb=" CD PRO A2812 " ideal model delta sigma weight residual 112.00 99.53 12.47 1.40e+00 5.10e-01 7.93e+01 angle pdb=" PA ATP A4702 " pdb=" O3A ATP A4702 " pdb=" PB ATP A4702 " ideal model delta sigma weight residual 136.83 128.00 8.83 1.00e+00 1.00e+00 7.80e+01 angle pdb=" CA PRO A1848 " pdb=" N PRO A1848 " pdb=" CD PRO A1848 " ideal model delta sigma weight residual 112.00 103.36 8.64 1.40e+00 5.10e-01 3.81e+01 angle pdb=" CA PRO A2020 " pdb=" N PRO A2020 " pdb=" CD PRO A2020 " ideal model delta sigma weight residual 112.00 104.95 7.05 1.40e+00 5.10e-01 2.54e+01 ... (remaining 30303 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.51: 12817 29.51 - 59.03: 647 59.03 - 88.54: 74 88.54 - 118.05: 2 118.05 - 147.56: 2 Dihedral angle restraints: 13542 sinusoidal: 5612 harmonic: 7930 Sorted by residual: dihedral pdb=" O1B ADP A4701 " pdb=" O3A ADP A4701 " pdb=" PB ADP A4701 " pdb=" PA ADP A4701 " ideal model delta sinusoidal sigma weight residual -60.00 87.56 -147.56 1 2.00e+01 2.50e-03 4.43e+01 dihedral pdb=" C5' ADP A4701 " pdb=" O5' ADP A4701 " pdb=" PA ADP A4701 " pdb=" O2A ADP A4701 " ideal model delta sinusoidal sigma weight residual 300.00 164.24 135.76 1 2.00e+01 2.50e-03 4.12e+01 dihedral pdb=" CA VAL A3660 " pdb=" C VAL A3660 " pdb=" N LEU A3661 " pdb=" CA LEU A3661 " ideal model delta harmonic sigma weight residual -180.00 -160.66 -19.34 0 5.00e+00 4.00e-02 1.50e+01 ... (remaining 13539 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 2815 0.051 - 0.101: 504 0.101 - 0.152: 88 0.152 - 0.202: 2 0.202 - 0.253: 3 Chirality restraints: 3412 Sorted by residual: chirality pdb=" CG LEU A4113 " pdb=" CB LEU A4113 " pdb=" CD1 LEU A4113 " pdb=" CD2 LEU A4113 " both_signs ideal model delta sigma weight residual False -2.59 -2.34 -0.25 2.00e-01 2.50e+01 1.60e+00 chirality pdb=" CB VAL A1880 " pdb=" CA VAL A1880 " pdb=" CG1 VAL A1880 " pdb=" CG2 VAL A1880 " both_signs ideal model delta sigma weight residual False -2.63 -2.38 -0.25 2.00e-01 2.50e+01 1.58e+00 chirality pdb=" CA LEU A1879 " pdb=" N LEU A1879 " pdb=" C LEU A1879 " pdb=" CB LEU A1879 " both_signs ideal model delta sigma weight residual False 2.51 2.72 -0.21 2.00e-01 2.50e+01 1.10e+00 ... (remaining 3409 not shown) Planarity restraints: 3883 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG A2811 " 0.093 5.00e-02 4.00e+02 1.32e-01 2.78e+01 pdb=" N PRO A2812 " -0.227 5.00e-02 4.00e+02 pdb=" CA PRO A2812 " 0.064 5.00e-02 4.00e+02 pdb=" CD PRO A2812 " 0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A1847 " -0.081 5.00e-02 4.00e+02 1.17e-01 2.19e+01 pdb=" N PRO A1848 " 0.202 5.00e-02 4.00e+02 pdb=" CA PRO A1848 " -0.059 5.00e-02 4.00e+02 pdb=" CD PRO A1848 " -0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A3136 " 0.056 5.00e-02 4.00e+02 8.47e-02 1.15e+01 pdb=" N PRO A3137 " -0.146 5.00e-02 4.00e+02 pdb=" CA PRO A3137 " 0.044 5.00e-02 4.00e+02 pdb=" CD PRO A3137 " 0.047 5.00e-02 4.00e+02 ... (remaining 3880 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 610 2.71 - 3.26: 23423 3.26 - 3.81: 37138 3.81 - 4.35: 45481 4.35 - 4.90: 75210 Nonbonded interactions: 181862 Sorted by model distance: nonbonded pdb=" OH TYR A2967 " pdb=" OD2 ASP A2975 " model vdw 2.163 3.040 nonbonded pdb=" NH1 ARG A4176 " pdb=" OD1 ASP A4220 " model vdw 2.177 3.120 nonbonded pdb=" OE2 GLU A1763 " pdb=" OH TYR A1845 " model vdw 2.217 3.040 nonbonded pdb=" O SER A2623 " pdb=" OG1 THR A2626 " model vdw 2.225 3.040 nonbonded pdb=" O VAL A4288 " pdb=" OG SER A4319 " model vdw 2.227 3.040 ... (remaining 181857 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.290 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: 0.410 Check model and map are aligned: 0.070 Set scattering table: 0.060 Process input model: 21.810 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7954 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.122 22340 Z= 0.188 Angle : 0.682 13.777 30308 Z= 0.370 Chirality : 0.041 0.253 3412 Planarity : 0.005 0.132 3883 Dihedral : 16.652 147.564 8390 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 12.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer: Outliers : 0.54 % Allowed : 16.49 % Favored : 82.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.04 (0.17), residues: 2699 helix: 1.41 (0.13), residues: 1524 sheet: -1.01 (0.33), residues: 227 loop : 0.11 (0.21), residues: 948 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A1966 TYR 0.018 0.001 TYR A2496 PHE 0.028 0.002 PHE A3513 TRP 0.023 0.001 TRP A2825 HIS 0.005 0.001 HIS A2689 Details of bonding type rmsd covalent geometry : bond 0.00393 (22340) covalent geometry : angle 0.68236 (30308) hydrogen bonds : bond 0.13619 ( 1257) hydrogen bonds : angle 5.85034 ( 3672) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 266 time to evaluate : 0.877 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2263 HIS cc_start: 0.7263 (m90) cc_final: 0.6956 (m170) REVERT: A 2446 ILE cc_start: 0.8682 (tp) cc_final: 0.8446 (tt) outliers start: 13 outliers final: 1 residues processed: 272 average time/residue: 0.1410 time to fit residues: 61.9890 Evaluate side-chains 251 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 250 time to evaluate : 0.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1884 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 8.9990 chunk 20 optimal weight: 1.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 5.9990 chunk 244 optimal weight: 8.9990 chunk 183 optimal weight: 10.0000 chunk 111 optimal weight: 4.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1653 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1931 ASN A2932 HIS A3119 ASN ** A3181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3197 GLN A3202 ASN ** A3584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3622 ASN A4023 GLN A4466 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.121055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.090516 restraints weight = 47067.806| |-----------------------------------------------------------------------------| r_work (start): 0.3261 rms_B_bonded: 3.28 r_work: 0.3116 rms_B_bonded: 4.08 restraints_weight: 0.5000 r_work (final): 0.3116 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8114 moved from start: 0.1230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.055 22340 Z= 0.296 Angle : 0.692 12.020 30308 Z= 0.347 Chirality : 0.044 0.186 3412 Planarity : 0.005 0.062 3883 Dihedral : 7.369 165.568 3014 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 3.24 % Allowed : 14.46 % Favored : 82.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.95 (0.16), residues: 2699 helix: 1.33 (0.13), residues: 1542 sheet: -1.35 (0.32), residues: 245 loop : 0.19 (0.22), residues: 912 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG A3140 TYR 0.021 0.002 TYR A3801 PHE 0.026 0.002 PHE A3996 TRP 0.018 0.002 TRP A4222 HIS 0.007 0.001 HIS A3907 Details of bonding type rmsd covalent geometry : bond 0.00690 (22340) covalent geometry : angle 0.69194 (30308) hydrogen bonds : bond 0.04914 ( 1257) hydrogen bonds : angle 4.90392 ( 3672) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 341 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 263 time to evaluate : 0.847 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1814 GLU cc_start: 0.8502 (tp30) cc_final: 0.7825 (tm-30) REVERT: A 1966 ARG cc_start: 0.8096 (ptp90) cc_final: 0.7786 (ttp-110) REVERT: A 2232 MET cc_start: 0.8155 (mmm) cc_final: 0.7898 (mmm) REVERT: A 2263 HIS cc_start: 0.8025 (m90) cc_final: 0.7750 (m170) REVERT: A 2313 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7644 (mp0) REVERT: A 2389 GLU cc_start: 0.6578 (OUTLIER) cc_final: 0.6286 (mm-30) REVERT: A 2438 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8567 (pt0) REVERT: A 2446 ILE cc_start: 0.8962 (tp) cc_final: 0.8635 (tt) REVERT: A 2767 GLU cc_start: 0.8662 (tt0) cc_final: 0.8147 (tm-30) REVERT: A 2851 ASP cc_start: 0.9194 (t0) cc_final: 0.8940 (t0) REVERT: A 2855 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8394 (mm) REVERT: A 3500 MET cc_start: 0.8709 (tpp) cc_final: 0.8399 (tpp) REVERT: A 3654 ARG cc_start: 0.6572 (ptp90) cc_final: 0.6182 (ptt-90) REVERT: A 3972 TYR cc_start: 0.8427 (t80) cc_final: 0.7954 (t80) REVERT: A 4095 MET cc_start: 0.9017 (ttm) cc_final: 0.8717 (ttp) REVERT: A 4377 MET cc_start: 0.8260 (tmm) cc_final: 0.7877 (tmm) outliers start: 78 outliers final: 43 residues processed: 309 average time/residue: 0.1376 time to fit residues: 68.0588 Evaluate side-chains 282 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 237 time to evaluate : 0.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1709 MET Chi-restraints excluded: chain A residue 1724 VAL Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1785 VAL Chi-restraints excluded: chain A residue 1791 VAL Chi-restraints excluded: chain A residue 1884 LEU Chi-restraints excluded: chain A residue 1914 GLU Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 1938 PHE Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2281 THR Chi-restraints excluded: chain A residue 2339 VAL Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2374 ILE Chi-restraints excluded: chain A residue 2389 GLU Chi-restraints excluded: chain A residue 2499 LEU Chi-restraints excluded: chain A residue 2552 VAL Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2612 LEU Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2884 VAL Chi-restraints excluded: chain A residue 2976 LEU Chi-restraints excluded: chain A residue 3068 MET Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3121 ILE Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3609 ILE Chi-restraints excluded: chain A residue 3710 SER Chi-restraints excluded: chain A residue 3725 ASP Chi-restraints excluded: chain A residue 3833 LEU Chi-restraints excluded: chain A residue 4007 MET Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4162 SER Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4330 VAL Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4435 VAL Chi-restraints excluded: chain A residue 4455 LEU Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 38 optimal weight: 1.9990 chunk 214 optimal weight: 1.9990 chunk 216 optimal weight: 6.9990 chunk 265 optimal weight: 1.9990 chunk 194 optimal weight: 7.9990 chunk 80 optimal weight: 0.7980 chunk 37 optimal weight: 6.9990 chunk 252 optimal weight: 0.7980 chunk 114 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 24 optimal weight: 1.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1653 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1931 ASN A2314 ASN A3047 HIS A3119 ASN A3584 ASN A3800 GLN A4453 ASN A4466 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.123847 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.093308 restraints weight = 46804.382| |-----------------------------------------------------------------------------| r_work (start): 0.3308 rms_B_bonded: 3.36 r_work: 0.3162 rms_B_bonded: 4.15 restraints_weight: 0.5000 r_work (final): 0.3162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8025 moved from start: 0.1368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 22340 Z= 0.146 Angle : 0.562 11.971 30308 Z= 0.280 Chirality : 0.040 0.208 3412 Planarity : 0.004 0.052 3883 Dihedral : 7.174 164.251 3014 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 2.58 % Allowed : 16.04 % Favored : 81.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.26 (0.17), residues: 2699 helix: 1.63 (0.13), residues: 1540 sheet: -1.25 (0.32), residues: 245 loop : 0.23 (0.22), residues: 914 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A4400 TYR 0.019 0.001 TYR A2748 PHE 0.024 0.002 PHE A3496 TRP 0.016 0.001 TRP A2234 HIS 0.006 0.001 HIS A1779 Details of bonding type rmsd covalent geometry : bond 0.00330 (22340) covalent geometry : angle 0.56227 (30308) hydrogen bonds : bond 0.04256 ( 1257) hydrogen bonds : angle 4.52919 ( 3672) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 327 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 265 time to evaluate : 0.912 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1931 ASN cc_start: 0.8638 (OUTLIER) cc_final: 0.8273 (p0) REVERT: A 2263 HIS cc_start: 0.7966 (m90) cc_final: 0.7690 (m170) REVERT: A 2281 THR cc_start: 0.9115 (m) cc_final: 0.8766 (p) REVERT: A 2314 ASN cc_start: 0.8341 (OUTLIER) cc_final: 0.7981 (t0) REVERT: A 2389 GLU cc_start: 0.6456 (OUTLIER) cc_final: 0.6204 (mm-30) REVERT: A 2438 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8554 (pt0) REVERT: A 2446 ILE cc_start: 0.8973 (tp) cc_final: 0.8602 (tt) REVERT: A 2686 MET cc_start: 0.7966 (mtm) cc_final: 0.7750 (mtm) REVERT: A 2767 GLU cc_start: 0.8623 (tt0) cc_final: 0.8138 (tm-30) REVERT: A 2851 ASP cc_start: 0.9186 (t0) cc_final: 0.8858 (t0) REVERT: A 2855 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8240 (mm) REVERT: A 3026 TYR cc_start: 0.6121 (t80) cc_final: 0.5903 (t80) REVERT: A 3116 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7072 (mp0) REVERT: A 3206 ARG cc_start: 0.4689 (OUTLIER) cc_final: 0.3947 (tpm-80) REVERT: A 3499 GLN cc_start: 0.7718 (OUTLIER) cc_final: 0.7497 (mp10) REVERT: A 3654 ARG cc_start: 0.6393 (ptp90) cc_final: 0.6064 (ptt-90) REVERT: A 3830 GLN cc_start: 0.8865 (tp40) cc_final: 0.8569 (tp40) REVERT: A 3972 TYR cc_start: 0.8305 (t80) cc_final: 0.8047 (t80) REVERT: A 4025 LEU cc_start: 0.8500 (tt) cc_final: 0.8188 (tt) REVERT: A 4296 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7540 (tmm) outliers start: 62 outliers final: 29 residues processed: 307 average time/residue: 0.1550 time to fit residues: 75.7980 Evaluate side-chains 285 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 249 time to evaluate : 0.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 1931 ASN Chi-restraints excluded: chain A residue 1938 PHE Chi-restraints excluded: chain A residue 2084 SER Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2314 ASN Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2389 GLU Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2499 LEU Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2976 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3068 MET Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3206 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3645 LEU Chi-restraints excluded: chain A residue 3710 SER Chi-restraints excluded: chain A residue 3725 ASP Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4162 SER Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4459 ILE Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 3 optimal weight: 9.9990 chunk 116 optimal weight: 1.9990 chunk 133 optimal weight: 5.9990 chunk 37 optimal weight: 2.9990 chunk 104 optimal weight: 0.9990 chunk 115 optimal weight: 1.9990 chunk 107 optimal weight: 0.8980 chunk 120 optimal weight: 3.9990 chunk 143 optimal weight: 5.9990 chunk 176 optimal weight: 9.9990 chunk 146 optimal weight: 0.0370 overall best weight: 1.1864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A4453 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.124307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.093944 restraints weight = 46466.531| |-----------------------------------------------------------------------------| r_work (start): 0.3317 rms_B_bonded: 3.31 r_work: 0.3173 rms_B_bonded: 4.10 restraints_weight: 0.5000 r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.1505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 22340 Z= 0.138 Angle : 0.552 12.314 30308 Z= 0.271 Chirality : 0.039 0.164 3412 Planarity : 0.004 0.049 3883 Dihedral : 7.102 176.786 3012 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.45 % Allowed : 17.24 % Favored : 80.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.36 (0.17), residues: 2699 helix: 1.76 (0.13), residues: 1542 sheet: -1.35 (0.31), residues: 258 loop : 0.23 (0.22), residues: 899 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A2113 TYR 0.018 0.001 TYR A3812 PHE 0.027 0.002 PHE A3496 TRP 0.015 0.001 TRP A2234 HIS 0.006 0.001 HIS A2918 Details of bonding type rmsd covalent geometry : bond 0.00314 (22340) covalent geometry : angle 0.55153 (30308) hydrogen bonds : bond 0.04019 ( 1257) hydrogen bonds : angle 4.40364 ( 3672) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 317 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 258 time to evaluate : 0.909 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1931 ASN cc_start: 0.8548 (p0) cc_final: 0.8311 (p0) REVERT: A 2263 HIS cc_start: 0.7967 (m90) cc_final: 0.7710 (m170) REVERT: A 2281 THR cc_start: 0.9103 (m) cc_final: 0.8754 (p) REVERT: A 2389 GLU cc_start: 0.6396 (OUTLIER) cc_final: 0.6132 (mm-30) REVERT: A 2438 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8568 (pt0) REVERT: A 2446 ILE cc_start: 0.8995 (tp) cc_final: 0.8634 (tt) REVERT: A 2658 TRP cc_start: 0.8513 (m100) cc_final: 0.8255 (m100) REVERT: A 2767 GLU cc_start: 0.8625 (tt0) cc_final: 0.8153 (tm-30) REVERT: A 2851 ASP cc_start: 0.9136 (t0) cc_final: 0.8886 (t0) REVERT: A 2855 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8280 (mm) REVERT: A 3116 GLU cc_start: 0.8125 (mm-30) cc_final: 0.6989 (mp0) REVERT: A 3499 GLN cc_start: 0.7723 (OUTLIER) cc_final: 0.7510 (mp10) REVERT: A 3500 MET cc_start: 0.8453 (tpp) cc_final: 0.8211 (tpp) REVERT: A 3654 ARG cc_start: 0.6377 (ptp90) cc_final: 0.6091 (ptt-90) REVERT: A 3830 GLN cc_start: 0.8889 (tp40) cc_final: 0.8598 (tp40) REVERT: A 3972 TYR cc_start: 0.8301 (t80) cc_final: 0.8046 (t80) REVERT: A 4025 LEU cc_start: 0.8457 (tt) cc_final: 0.8119 (tt) REVERT: A 4296 MET cc_start: 0.8024 (OUTLIER) cc_final: 0.7506 (tmm) outliers start: 59 outliers final: 34 residues processed: 297 average time/residue: 0.1546 time to fit residues: 72.2323 Evaluate side-chains 279 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 241 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 1938 PHE Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2322 ASN Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2374 ILE Chi-restraints excluded: chain A residue 2389 GLU Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2499 LEU Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2947 SER Chi-restraints excluded: chain A residue 2976 LEU Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3710 SER Chi-restraints excluded: chain A residue 3725 ASP Chi-restraints excluded: chain A residue 4007 MET Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4330 VAL Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4459 ILE Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 250 optimal weight: 0.1980 chunk 209 optimal weight: 1.9990 chunk 265 optimal weight: 2.9990 chunk 206 optimal weight: 0.0470 chunk 125 optimal weight: 0.8980 chunk 204 optimal weight: 5.9990 chunk 227 optimal weight: 3.9990 chunk 1 optimal weight: 3.9990 chunk 153 optimal weight: 5.9990 chunk 71 optimal weight: 2.9990 chunk 192 optimal weight: 3.9990 overall best weight: 1.2282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1863 ASN A1894 GLN A2314 ASN A4187 HIS A4453 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3803 r_free = 0.3803 target = 0.124452 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.093888 restraints weight = 46528.169| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 3.36 r_work: 0.3173 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8046 moved from start: 0.1703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 22340 Z= 0.135 Angle : 0.539 10.789 30308 Z= 0.264 Chirality : 0.039 0.203 3412 Planarity : 0.004 0.047 3883 Dihedral : 6.921 170.126 3012 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 2.83 % Allowed : 17.32 % Favored : 79.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.46 (0.17), residues: 2699 helix: 1.86 (0.13), residues: 1541 sheet: -1.30 (0.31), residues: 258 loop : 0.25 (0.22), residues: 900 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A2113 TYR 0.018 0.001 TYR A3812 PHE 0.026 0.002 PHE A3496 TRP 0.014 0.001 TRP A2234 HIS 0.005 0.001 HIS A2918 Details of bonding type rmsd covalent geometry : bond 0.00305 (22340) covalent geometry : angle 0.53869 (30308) hydrogen bonds : bond 0.03854 ( 1257) hydrogen bonds : angle 4.29694 ( 3672) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 261 time to evaluate : 0.932 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1871 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7835 (tm-30) REVERT: A 1931 ASN cc_start: 0.8556 (p0) cc_final: 0.8127 (p0) REVERT: A 2263 HIS cc_start: 0.7978 (m90) cc_final: 0.7720 (m170) REVERT: A 2281 THR cc_start: 0.9089 (m) cc_final: 0.8747 (p) REVERT: A 2314 ASN cc_start: 0.8443 (OUTLIER) cc_final: 0.8148 (t0) REVERT: A 2438 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8573 (pt0) REVERT: A 2446 ILE cc_start: 0.9016 (tp) cc_final: 0.8653 (tt) REVERT: A 2582 TYR cc_start: 0.8202 (t80) cc_final: 0.7772 (t80) REVERT: A 2658 TRP cc_start: 0.8527 (m100) cc_final: 0.8067 (m100) REVERT: A 2686 MET cc_start: 0.7823 (mtm) cc_final: 0.7573 (mtm) REVERT: A 2767 GLU cc_start: 0.8636 (tt0) cc_final: 0.8170 (tm-30) REVERT: A 2851 ASP cc_start: 0.9140 (t0) cc_final: 0.8889 (t0) REVERT: A 2855 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8339 (mm) REVERT: A 3098 SER cc_start: 0.7729 (t) cc_final: 0.7394 (p) REVERT: A 3116 GLU cc_start: 0.8120 (mm-30) cc_final: 0.6965 (mp0) REVERT: A 3488 ARG cc_start: 0.4162 (OUTLIER) cc_final: 0.3411 (ttp80) REVERT: A 3499 GLN cc_start: 0.7775 (OUTLIER) cc_final: 0.7563 (mp10) REVERT: A 3654 ARG cc_start: 0.6465 (ptp90) cc_final: 0.6157 (ptt-90) REVERT: A 3972 TYR cc_start: 0.8274 (t80) cc_final: 0.8026 (t80) REVERT: A 4224 ASP cc_start: 0.8689 (m-30) cc_final: 0.8379 (t70) REVERT: A 4296 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7518 (tmm) outliers start: 68 outliers final: 46 residues processed: 309 average time/residue: 0.1589 time to fit residues: 77.9329 Evaluate side-chains 291 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 240 time to evaluate : 0.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1863 ASN Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 1938 PHE Chi-restraints excluded: chain A residue 2053 MET Chi-restraints excluded: chain A residue 2084 SER Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2314 ASN Chi-restraints excluded: chain A residue 2322 ASN Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2374 ILE Chi-restraints excluded: chain A residue 2389 GLU Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2499 LEU Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2846 THR Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2947 SER Chi-restraints excluded: chain A residue 2976 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3005 LEU Chi-restraints excluded: chain A residue 3068 MET Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3206 ARG Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3638 VAL Chi-restraints excluded: chain A residue 3725 ASP Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4162 SER Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4330 VAL Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4459 ILE Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 191 optimal weight: 0.0020 chunk 133 optimal weight: 4.9990 chunk 181 optimal weight: 0.8980 chunk 44 optimal weight: 0.2980 chunk 103 optimal weight: 7.9990 chunk 195 optimal weight: 1.9990 chunk 107 optimal weight: 0.8980 chunk 20 optimal weight: 0.1980 chunk 7 optimal weight: 0.9980 chunk 84 optimal weight: 0.9980 chunk 92 optimal weight: 0.8980 overall best weight: 0.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1894 GLN A4453 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.126216 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.095704 restraints weight = 46105.643| |-----------------------------------------------------------------------------| r_work (start): 0.3348 rms_B_bonded: 3.38 r_work: 0.3204 rms_B_bonded: 4.18 restraints_weight: 0.5000 r_work (final): 0.3204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.1801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 22340 Z= 0.106 Angle : 0.532 12.611 30308 Z= 0.257 Chirality : 0.038 0.238 3412 Planarity : 0.004 0.046 3883 Dihedral : 6.688 160.303 3012 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 8.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.58 % Allowed : 18.07 % Favored : 79.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.60 (0.17), residues: 2699 helix: 1.97 (0.13), residues: 1542 sheet: -1.17 (0.31), residues: 258 loop : 0.29 (0.22), residues: 899 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A2113 TYR 0.018 0.001 TYR A3812 PHE 0.025 0.001 PHE A3496 TRP 0.014 0.001 TRP A2234 HIS 0.004 0.001 HIS A2918 Details of bonding type rmsd covalent geometry : bond 0.00227 (22340) covalent geometry : angle 0.53174 (30308) hydrogen bonds : bond 0.03642 ( 1257) hydrogen bonds : angle 4.19397 ( 3672) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 269 time to evaluate : 0.741 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1871 GLU cc_start: 0.8063 (tm-30) cc_final: 0.7778 (tm-30) REVERT: A 1931 ASN cc_start: 0.8477 (p0) cc_final: 0.8061 (p0) REVERT: A 1958 ASP cc_start: 0.7695 (OUTLIER) cc_final: 0.7179 (m-30) REVERT: A 2170 TYR cc_start: 0.8406 (OUTLIER) cc_final: 0.7450 (p90) REVERT: A 2263 HIS cc_start: 0.7946 (m90) cc_final: 0.7684 (m170) REVERT: A 2281 THR cc_start: 0.9045 (m) cc_final: 0.8702 (p) REVERT: A 2438 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8563 (pt0) REVERT: A 2582 TYR cc_start: 0.8094 (t80) cc_final: 0.7739 (t80) REVERT: A 2658 TRP cc_start: 0.8531 (m100) cc_final: 0.8135 (m100) REVERT: A 2767 GLU cc_start: 0.8600 (tt0) cc_final: 0.8145 (tm-30) REVERT: A 2851 ASP cc_start: 0.9153 (t0) cc_final: 0.8862 (t0) REVERT: A 2855 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8293 (mm) REVERT: A 3098 SER cc_start: 0.7614 (t) cc_final: 0.7348 (p) REVERT: A 3217 GLU cc_start: 0.2728 (OUTLIER) cc_final: 0.2320 (mp0) REVERT: A 3488 ARG cc_start: 0.4183 (OUTLIER) cc_final: 0.3930 (ttp80) REVERT: A 3490 GLU cc_start: 0.7970 (pp20) cc_final: 0.7354 (pt0) REVERT: A 3499 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.7546 (mp10) REVERT: A 3654 ARG cc_start: 0.6437 (ptp90) cc_final: 0.6032 (ptt-90) REVERT: A 3830 GLN cc_start: 0.8910 (tp40) cc_final: 0.8643 (tp40) REVERT: A 3875 MET cc_start: 0.8501 (OUTLIER) cc_final: 0.8199 (ttp) REVERT: A 3927 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9198 (mp) REVERT: A 3972 TYR cc_start: 0.8189 (t80) cc_final: 0.7934 (t80) REVERT: A 4224 ASP cc_start: 0.8690 (m-30) cc_final: 0.8288 (t70) REVERT: A 4296 MET cc_start: 0.7996 (OUTLIER) cc_final: 0.7454 (tmm) outliers start: 62 outliers final: 40 residues processed: 310 average time/residue: 0.1662 time to fit residues: 80.3955 Evaluate side-chains 293 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 244 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1815 LEU Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 1938 PHE Chi-restraints excluded: chain A residue 1944 ILE Chi-restraints excluded: chain A residue 1958 ASP Chi-restraints excluded: chain A residue 2053 MET Chi-restraints excluded: chain A residue 2084 SER Chi-restraints excluded: chain A residue 2170 TYR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2374 ILE Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2612 LEU Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3005 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3177 LEU Chi-restraints excluded: chain A residue 3217 GLU Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3875 MET Chi-restraints excluded: chain A residue 3927 LEU Chi-restraints excluded: chain A residue 3978 THR Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4030 ILE Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4057 ASP Chi-restraints excluded: chain A residue 4162 SER Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4459 ILE Chi-restraints excluded: chain A residue 4466 HIS Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 247 optimal weight: 0.5980 chunk 69 optimal weight: 5.9990 chunk 175 optimal weight: 0.4980 chunk 141 optimal weight: 3.9990 chunk 103 optimal weight: 7.9990 chunk 121 optimal weight: 4.9990 chunk 261 optimal weight: 3.9990 chunk 117 optimal weight: 5.9990 chunk 134 optimal weight: 10.0000 chunk 95 optimal weight: 6.9990 chunk 42 optimal weight: 3.9990 overall best weight: 2.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1790 ASN A4453 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.121852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.091272 restraints weight = 46872.264| |-----------------------------------------------------------------------------| r_work (start): 0.3274 rms_B_bonded: 3.36 r_work: 0.3128 rms_B_bonded: 4.13 restraints_weight: 0.5000 r_work (final): 0.3128 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.2034 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 22340 Z= 0.224 Angle : 0.614 12.048 30308 Z= 0.302 Chirality : 0.041 0.185 3412 Planarity : 0.004 0.047 3883 Dihedral : 6.629 139.909 3012 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 3.41 % Allowed : 18.16 % Favored : 78.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.37 (0.16), residues: 2699 helix: 1.75 (0.13), residues: 1537 sheet: -1.15 (0.31), residues: 263 loop : 0.23 (0.22), residues: 899 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A4400 TYR 0.017 0.002 TYR A2496 PHE 0.028 0.002 PHE A3496 TRP 0.016 0.002 TRP A4222 HIS 0.008 0.001 HIS A2445 Details of bonding type rmsd covalent geometry : bond 0.00521 (22340) covalent geometry : angle 0.61389 (30308) hydrogen bonds : bond 0.04118 ( 1257) hydrogen bonds : angle 4.37327 ( 3672) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 248 time to evaluate : 0.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1814 GLU cc_start: 0.8421 (tp30) cc_final: 0.7774 (tm-30) REVERT: A 1871 GLU cc_start: 0.8176 (tm-30) cc_final: 0.7862 (tm-30) REVERT: A 1926 PHE cc_start: 0.7766 (t80) cc_final: 0.7446 (t80) REVERT: A 1931 ASN cc_start: 0.8606 (p0) cc_final: 0.8174 (p0) REVERT: A 2263 HIS cc_start: 0.7979 (m90) cc_final: 0.7707 (m170) REVERT: A 2281 THR cc_start: 0.9117 (m) cc_final: 0.8762 (p) REVERT: A 2438 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8574 (pt0) REVERT: A 2446 ILE cc_start: 0.8937 (tp) cc_final: 0.8670 (tt) REVERT: A 2582 TYR cc_start: 0.8287 (t80) cc_final: 0.7852 (t80) REVERT: A 2658 TRP cc_start: 0.8535 (m100) cc_final: 0.8230 (m100) REVERT: A 2767 GLU cc_start: 0.8749 (tt0) cc_final: 0.8239 (tm-30) REVERT: A 2834 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.8110 (tt0) REVERT: A 2851 ASP cc_start: 0.9170 (t0) cc_final: 0.8939 (t0) REVERT: A 2855 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8415 (mm) REVERT: A 2994 MET cc_start: 0.8859 (mmm) cc_final: 0.8556 (mmm) REVERT: A 3113 MET cc_start: 0.7709 (ptp) cc_final: 0.7144 (ptp) REVERT: A 3116 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7097 (mp0) REVERT: A 3117 LYS cc_start: 0.8074 (tttt) cc_final: 0.7658 (tttp) REVERT: A 3213 ASP cc_start: 0.2238 (OUTLIER) cc_final: 0.1545 (m-30) REVERT: A 3217 GLU cc_start: 0.2725 (OUTLIER) cc_final: 0.2369 (mp0) REVERT: A 3488 ARG cc_start: 0.4240 (OUTLIER) cc_final: 0.3453 (ttt180) REVERT: A 3499 GLN cc_start: 0.7790 (OUTLIER) cc_final: 0.7572 (mp10) REVERT: A 3875 MET cc_start: 0.8597 (OUTLIER) cc_final: 0.8271 (ttp) REVERT: A 3927 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.9217 (mp) REVERT: A 4296 MET cc_start: 0.8248 (OUTLIER) cc_final: 0.7602 (tmm) outliers start: 82 outliers final: 51 residues processed: 307 average time/residue: 0.1574 time to fit residues: 76.7968 Evaluate side-chains 294 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 234 time to evaluate : 0.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1709 MET Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1785 VAL Chi-restraints excluded: chain A residue 1791 VAL Chi-restraints excluded: chain A residue 1882 THR Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 2053 MET Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2322 ASN Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2374 ILE Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2499 LEU Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2779 MET Chi-restraints excluded: chain A residue 2834 GLN Chi-restraints excluded: chain A residue 2846 THR Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2947 SER Chi-restraints excluded: chain A residue 2976 LEU Chi-restraints excluded: chain A residue 3000 LEU Chi-restraints excluded: chain A residue 3005 LEU Chi-restraints excluded: chain A residue 3068 MET Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3177 LEU Chi-restraints excluded: chain A residue 3208 ILE Chi-restraints excluded: chain A residue 3213 ASP Chi-restraints excluded: chain A residue 3217 GLU Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3609 ILE Chi-restraints excluded: chain A residue 3710 SER Chi-restraints excluded: chain A residue 3788 ASP Chi-restraints excluded: chain A residue 3833 LEU Chi-restraints excluded: chain A residue 3875 MET Chi-restraints excluded: chain A residue 3927 LEU Chi-restraints excluded: chain A residue 3978 THR Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4007 MET Chi-restraints excluded: chain A residue 4030 ILE Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4057 ASP Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4330 VAL Chi-restraints excluded: chain A residue 4466 HIS Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 49 optimal weight: 5.9990 chunk 99 optimal weight: 5.9990 chunk 31 optimal weight: 1.9990 chunk 153 optimal weight: 0.9980 chunk 244 optimal weight: 1.9990 chunk 79 optimal weight: 0.9990 chunk 231 optimal weight: 0.9990 chunk 225 optimal weight: 0.6980 chunk 82 optimal weight: 2.9990 chunk 34 optimal weight: 1.9990 chunk 84 optimal weight: 0.7980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3622 ASN A4453 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.124801 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.094338 restraints weight = 46389.133| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 3.39 r_work: 0.3198 rms_B_bonded: 4.15 restraints_weight: 0.5000 r_work (final): 0.3198 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 22340 Z= 0.123 Angle : 0.570 13.043 30308 Z= 0.274 Chirality : 0.039 0.272 3412 Planarity : 0.004 0.046 3883 Dihedral : 6.445 133.561 3012 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 9.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 2.29 % Allowed : 19.28 % Favored : 78.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.54 (0.17), residues: 2699 helix: 1.91 (0.13), residues: 1536 sheet: -1.12 (0.31), residues: 269 loop : 0.29 (0.22), residues: 894 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A2113 TYR 0.018 0.001 TYR A3812 PHE 0.026 0.002 PHE A3496 TRP 0.016 0.001 TRP A2234 HIS 0.004 0.001 HIS A2918 Details of bonding type rmsd covalent geometry : bond 0.00278 (22340) covalent geometry : angle 0.57008 (30308) hydrogen bonds : bond 0.03734 ( 1257) hydrogen bonds : angle 4.21904 ( 3672) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 261 time to evaluate : 0.967 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1871 GLU cc_start: 0.8100 (tm-30) cc_final: 0.7793 (tm-30) REVERT: A 2018 MET cc_start: 0.8287 (mmm) cc_final: 0.8059 (mmm) REVERT: A 2170 TYR cc_start: 0.8477 (OUTLIER) cc_final: 0.7384 (p90) REVERT: A 2263 HIS cc_start: 0.7966 (m90) cc_final: 0.7671 (m170) REVERT: A 2281 THR cc_start: 0.9044 (m) cc_final: 0.8688 (p) REVERT: A 2438 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8596 (pt0) REVERT: A 2582 TYR cc_start: 0.8149 (t80) cc_final: 0.7765 (t80) REVERT: A 2658 TRP cc_start: 0.8434 (m100) cc_final: 0.8098 (m100) REVERT: A 2767 GLU cc_start: 0.8662 (tt0) cc_final: 0.8200 (tm-30) REVERT: A 2851 ASP cc_start: 0.9183 (t0) cc_final: 0.8945 (t0) REVERT: A 2855 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8415 (mm) REVERT: A 3113 MET cc_start: 0.7628 (ptp) cc_final: 0.6993 (ptp) REVERT: A 3116 GLU cc_start: 0.8161 (mm-30) cc_final: 0.6979 (mp0) REVERT: A 3117 LYS cc_start: 0.8007 (tttt) cc_final: 0.7594 (tttp) REVERT: A 3488 ARG cc_start: 0.4244 (OUTLIER) cc_final: 0.3407 (ttt180) REVERT: A 3499 GLN cc_start: 0.7769 (OUTLIER) cc_final: 0.7541 (mp10) REVERT: A 3830 GLN cc_start: 0.8940 (tp40) cc_final: 0.8699 (tp40) REVERT: A 3875 MET cc_start: 0.8502 (OUTLIER) cc_final: 0.8211 (ttp) REVERT: A 4296 MET cc_start: 0.8169 (OUTLIER) cc_final: 0.7629 (tmm) outliers start: 55 outliers final: 40 residues processed: 298 average time/residue: 0.1585 time to fit residues: 74.7834 Evaluate side-chains 290 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 244 time to evaluate : 0.941 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1709 MET Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1791 VAL Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 2170 TYR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2846 THR Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3005 LEU Chi-restraints excluded: chain A residue 3068 MET Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3177 LEU Chi-restraints excluded: chain A residue 3208 ILE Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3488 ARG Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3788 ASP Chi-restraints excluded: chain A residue 3833 LEU Chi-restraints excluded: chain A residue 3875 MET Chi-restraints excluded: chain A residue 3978 THR Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4030 ILE Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4057 ASP Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4435 VAL Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 260 optimal weight: 1.9990 chunk 201 optimal weight: 8.9990 chunk 97 optimal weight: 0.0470 chunk 205 optimal weight: 0.1980 chunk 77 optimal weight: 0.6980 chunk 194 optimal weight: 7.9990 chunk 148 optimal weight: 7.9990 chunk 16 optimal weight: 7.9990 chunk 250 optimal weight: 1.9990 chunk 162 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 overall best weight: 0.9882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4453 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.125157 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.094724 restraints weight = 46432.592| |-----------------------------------------------------------------------------| r_work (start): 0.3349 rms_B_bonded: 3.39 r_work: 0.3205 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.2192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 22340 Z= 0.127 Angle : 0.570 13.085 30308 Z= 0.276 Chirality : 0.039 0.267 3412 Planarity : 0.004 0.045 3883 Dihedral : 6.301 129.777 3012 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 9.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.20 % Allowed : 19.69 % Favored : 78.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.58 (0.17), residues: 2699 helix: 1.95 (0.13), residues: 1536 sheet: -1.08 (0.31), residues: 267 loop : 0.29 (0.22), residues: 896 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A2113 TYR 0.019 0.001 TYR A2496 PHE 0.026 0.001 PHE A3496 TRP 0.025 0.001 TRP A2952 HIS 0.004 0.001 HIS A2918 Details of bonding type rmsd covalent geometry : bond 0.00290 (22340) covalent geometry : angle 0.57006 (30308) hydrogen bonds : bond 0.03673 ( 1257) hydrogen bonds : angle 4.22127 ( 3672) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 262 time to evaluate : 0.890 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1871 GLU cc_start: 0.8078 (tm-30) cc_final: 0.7784 (tm-30) REVERT: A 2170 TYR cc_start: 0.8492 (OUTLIER) cc_final: 0.7306 (p90) REVERT: A 2263 HIS cc_start: 0.7943 (m90) cc_final: 0.7667 (m170) REVERT: A 2281 THR cc_start: 0.9026 (m) cc_final: 0.8673 (p) REVERT: A 2324 LEU cc_start: 0.8960 (pp) cc_final: 0.8266 (tp) REVERT: A 2438 GLU cc_start: 0.8870 (mm-30) cc_final: 0.8585 (pt0) REVERT: A 2446 ILE cc_start: 0.8904 (tp) cc_final: 0.8656 (tt) REVERT: A 2582 TYR cc_start: 0.8108 (t80) cc_final: 0.7878 (t80) REVERT: A 2658 TRP cc_start: 0.8473 (m100) cc_final: 0.8068 (m100) REVERT: A 2686 MET cc_start: 0.7843 (mtm) cc_final: 0.7552 (mtm) REVERT: A 2767 GLU cc_start: 0.8654 (tt0) cc_final: 0.8180 (tm-30) REVERT: A 2851 ASP cc_start: 0.9141 (t0) cc_final: 0.8910 (t0) REVERT: A 2855 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8392 (mm) REVERT: A 2994 MET cc_start: 0.8851 (mmm) cc_final: 0.8610 (mmm) REVERT: A 3113 MET cc_start: 0.7652 (ptp) cc_final: 0.7021 (ptp) REVERT: A 3116 GLU cc_start: 0.8188 (mm-30) cc_final: 0.6976 (mp0) REVERT: A 3117 LYS cc_start: 0.7996 (tttt) cc_final: 0.7667 (tttp) REVERT: A 3499 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.7522 (mp10) REVERT: A 3737 GLU cc_start: 0.5503 (mm-30) cc_final: 0.5274 (mm-30) REVERT: A 3830 GLN cc_start: 0.8962 (tp40) cc_final: 0.8693 (tp40) REVERT: A 3875 MET cc_start: 0.8509 (OUTLIER) cc_final: 0.8215 (ttp) REVERT: A 3910 ARG cc_start: 0.8983 (mtp180) cc_final: 0.8744 (mtp85) REVERT: A 3927 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9218 (mp) REVERT: A 4296 MET cc_start: 0.8153 (OUTLIER) cc_final: 0.7596 (tmm) outliers start: 53 outliers final: 41 residues processed: 298 average time/residue: 0.1586 time to fit residues: 74.9556 Evaluate side-chains 295 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 248 time to evaluate : 0.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1709 MET Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1749 LEU Chi-restraints excluded: chain A residue 1791 VAL Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 2170 TYR Chi-restraints excluded: chain A residue 2276 THR Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2429 SER Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2606 PHE Chi-restraints excluded: chain A residue 2615 MET Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2846 THR Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3005 LEU Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3177 LEU Chi-restraints excluded: chain A residue 3208 ILE Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3496 PHE Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3679 LEU Chi-restraints excluded: chain A residue 3788 ASP Chi-restraints excluded: chain A residue 3875 MET Chi-restraints excluded: chain A residue 3927 LEU Chi-restraints excluded: chain A residue 3978 THR Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4030 ILE Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4057 ASP Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4223 LEU Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4435 VAL Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 217 optimal weight: 3.9990 chunk 266 optimal weight: 0.0170 chunk 224 optimal weight: 0.9980 chunk 181 optimal weight: 0.1980 chunk 76 optimal weight: 3.9990 chunk 21 optimal weight: 0.9980 chunk 85 optimal weight: 3.9990 chunk 61 optimal weight: 1.9990 chunk 103 optimal weight: 8.9990 chunk 170 optimal weight: 0.5980 chunk 163 optimal weight: 1.9990 overall best weight: 0.5618 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1863 ASN A1894 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.126352 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.097152 restraints weight = 46097.402| |-----------------------------------------------------------------------------| r_work (start): 0.3384 rms_B_bonded: 3.43 r_work: 0.3225 rms_B_bonded: 4.19 restraints_weight: 0.5000 r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8011 moved from start: 0.2281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 22340 Z= 0.113 Angle : 0.574 13.524 30308 Z= 0.277 Chirality : 0.039 0.293 3412 Planarity : 0.004 0.045 3883 Dihedral : 6.205 128.169 3012 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 1.99 % Allowed : 20.23 % Favored : 77.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.63 (0.17), residues: 2699 helix: 1.98 (0.13), residues: 1537 sheet: -1.01 (0.31), residues: 260 loop : 0.29 (0.22), residues: 902 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A2113 TYR 0.018 0.001 TYR A3812 PHE 0.025 0.001 PHE A3496 TRP 0.016 0.001 TRP A2234 HIS 0.007 0.001 HIS A2445 Details of bonding type rmsd covalent geometry : bond 0.00248 (22340) covalent geometry : angle 0.57418 (30308) hydrogen bonds : bond 0.03557 ( 1257) hydrogen bonds : angle 4.17000 ( 3672) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5398 Ramachandran restraints generated. 2699 Oldfield, 0 Emsley, 2699 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 268 time to evaluate : 0.903 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2170 TYR cc_start: 0.8469 (OUTLIER) cc_final: 0.7306 (p90) REVERT: A 2263 HIS cc_start: 0.7907 (m90) cc_final: 0.7634 (m170) REVERT: A 2281 THR cc_start: 0.8988 (m) cc_final: 0.8640 (p) REVERT: A 2302 VAL cc_start: 0.9001 (t) cc_final: 0.8788 (m) REVERT: A 2324 LEU cc_start: 0.8963 (pp) cc_final: 0.8260 (tp) REVERT: A 2438 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8578 (pt0) REVERT: A 2446 ILE cc_start: 0.8862 (tp) cc_final: 0.8641 (tt) REVERT: A 2582 TYR cc_start: 0.8030 (t80) cc_final: 0.7813 (t80) REVERT: A 2658 TRP cc_start: 0.8396 (m100) cc_final: 0.7859 (m100) REVERT: A 2767 GLU cc_start: 0.8642 (tt0) cc_final: 0.8170 (tm-30) REVERT: A 2851 ASP cc_start: 0.9185 (t0) cc_final: 0.8935 (t0) REVERT: A 2855 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8417 (mm) REVERT: A 2994 MET cc_start: 0.8840 (mmm) cc_final: 0.8590 (mmm) REVERT: A 3113 MET cc_start: 0.7524 (ptp) cc_final: 0.6950 (ptp) REVERT: A 3116 GLU cc_start: 0.8150 (mm-30) cc_final: 0.6939 (mp0) REVERT: A 3117 LYS cc_start: 0.7969 (tttt) cc_final: 0.7642 (tttp) REVERT: A 3499 GLN cc_start: 0.7758 (OUTLIER) cc_final: 0.7539 (mp10) REVERT: A 3830 GLN cc_start: 0.8965 (tp40) cc_final: 0.8696 (tp40) REVERT: A 3875 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.8199 (ttp) REVERT: A 3910 ARG cc_start: 0.8972 (mtp180) cc_final: 0.8746 (mtp85) REVERT: A 4296 MET cc_start: 0.8109 (OUTLIER) cc_final: 0.7635 (tmm) REVERT: A 4298 ASP cc_start: 0.7444 (p0) cc_final: 0.6900 (m-30) outliers start: 48 outliers final: 34 residues processed: 302 average time/residue: 0.1553 time to fit residues: 74.7160 Evaluate side-chains 289 residues out of total 2407 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 250 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1709 MET Chi-restraints excluded: chain A residue 1734 ASP Chi-restraints excluded: chain A residue 1791 VAL Chi-restraints excluded: chain A residue 1928 LEU Chi-restraints excluded: chain A residue 2170 TYR Chi-restraints excluded: chain A residue 2345 VAL Chi-restraints excluded: chain A residue 2557 VAL Chi-restraints excluded: chain A residue 2615 MET Chi-restraints excluded: chain A residue 2627 THR Chi-restraints excluded: chain A residue 2666 ILE Chi-restraints excluded: chain A residue 2671 MET Chi-restraints excluded: chain A residue 2846 THR Chi-restraints excluded: chain A residue 2850 ILE Chi-restraints excluded: chain A residue 2855 LEU Chi-restraints excluded: chain A residue 2872 LEU Chi-restraints excluded: chain A residue 2983 SER Chi-restraints excluded: chain A residue 3115 LEU Chi-restraints excluded: chain A residue 3122 VAL Chi-restraints excluded: chain A residue 3133 LEU Chi-restraints excluded: chain A residue 3154 LEU Chi-restraints excluded: chain A residue 3177 LEU Chi-restraints excluded: chain A residue 3208 ILE Chi-restraints excluded: chain A residue 3479 LEU Chi-restraints excluded: chain A residue 3499 GLN Chi-restraints excluded: chain A residue 3550 THR Chi-restraints excluded: chain A residue 3679 LEU Chi-restraints excluded: chain A residue 3875 MET Chi-restraints excluded: chain A residue 3978 THR Chi-restraints excluded: chain A residue 4002 LEU Chi-restraints excluded: chain A residue 4030 ILE Chi-restraints excluded: chain A residue 4054 HIS Chi-restraints excluded: chain A residue 4055 VAL Chi-restraints excluded: chain A residue 4057 ASP Chi-restraints excluded: chain A residue 4196 TYR Chi-restraints excluded: chain A residue 4296 MET Chi-restraints excluded: chain A residue 4321 LEU Chi-restraints excluded: chain A residue 4402 VAL Chi-restraints excluded: chain A residue 4489 LEU Chi-restraints excluded: chain A residue 4617 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 227 optimal weight: 2.9990 chunk 240 optimal weight: 0.8980 chunk 129 optimal weight: 3.9990 chunk 182 optimal weight: 3.9990 chunk 26 optimal weight: 2.9990 chunk 57 optimal weight: 0.6980 chunk 92 optimal weight: 0.9980 chunk 212 optimal weight: 0.7980 chunk 44 optimal weight: 0.9990 chunk 190 optimal weight: 0.9990 chunk 68 optimal weight: 0.8980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.125973 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.095769 restraints weight = 46231.351| |-----------------------------------------------------------------------------| r_work (start): 0.3350 rms_B_bonded: 3.38 r_work: 0.3206 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.3206 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.2376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 22340 Z= 0.123 Angle : 0.589 14.087 30308 Z= 0.284 Chirality : 0.039 0.274 3412 Planarity : 0.004 0.044 3883 Dihedral : 6.156 127.487 3012 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 1.70 % Allowed : 20.57 % Favored : 77.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.65 (0.17), residues: 2699 helix: 2.00 (0.13), residues: 1536 sheet: -0.94 (0.31), residues: 267 loop : 0.29 (0.22), residues: 896 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A2113 TYR 0.018 0.001 TYR A3026 PHE 0.048 0.001 PHE A3496 TRP 0.015 0.001 TRP A2234 HIS 0.006 0.001 HIS A2445 Details of bonding type rmsd covalent geometry : bond 0.00279 (22340) covalent geometry : angle 0.58921 (30308) hydrogen bonds : bond 0.03585 ( 1257) hydrogen bonds : angle 4.17280 ( 3672) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5052.19 seconds wall clock time: 87 minutes 40.53 seconds (5260.53 seconds total)