Starting phenix.real_space_refine on Sun Aug 24 03:12:07 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.cif Found real_map, /net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.88 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8uw1_42636/08_2025/8uw1_42636.map" } resolution = 2.88 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= 0.005 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 5964 atoms to isotropic. 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 292 5.49 5 S 13 5.16 5 C 6726 2.51 5 N 2282 2.21 5 O 2851 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 12164 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 790 Classifications: {'peptide': 96} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "B" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "C" Number of atoms: 814 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 814 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "D" Number of atoms: 729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 729 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 90} Chain: "E" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 745 Classifications: {'peptide': 91} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 88} Chain: "F" Number of atoms: 653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 653 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 80} Chain: "G" Number of atoms: 824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 824 Classifications: {'peptide': 108} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 102} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "H" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 745 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "K" Number of atoms: 251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 251 Classifications: {'peptide': 33} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 29} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'TYR:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "I" Number of atoms: 2975 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 2975 Classifications: {'DNA': 146} Link IDs: {'rna3p': 145} Chain: "J" Number of atoms: 3011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 3011 Classifications: {'DNA': 146} Link IDs: {'rna3p': 145} Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" N ALA C 14 " occ=0.00 ... (3 atoms not shown) pdb=" CB ALA C 14 " occ=0.00 residue: pdb=" N ALA G 12 " occ=0.00 ... (3 atoms not shown) pdb=" CB ALA G 12 " occ=0.00 Time building chain proxies: 3.03, per 1000 atoms: 0.25 Number of scatterers: 12164 At special positions: 0 Unit cell: (84.15, 120.7, 119.85, 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 13 16.00 P 292 15.00 O 2851 8.00 N 2282 7.00 C 6726 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: 1.05 Conformation dependent library (CDL) restraints added in 567.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1456 Finding SS restraints... Secondary structure from input PDB file: 33 helices and 10 sheets defined 68.7% alpha, 3.1% beta 145 base pairs and 267 stacking pairs defined. Time for finding SS restraints: 2.48 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 Processing helix chain 'A' and resid 63 through 76 removed outlier: 3.594A pdb=" N PHE A 67 " --> pdb=" O ARG A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 114 removed outlier: 3.592A pdb=" N ALA A 114 " --> pdb=" O CYS A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 131 removed outlier: 3.588A pdb=" N ILE A 124 " --> pdb=" O MET A 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 76 removed outlier: 4.058A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA B 76 " --> pdb=" O TYR B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 92 removed outlier: 3.667A pdb=" N VAL B 86 " --> pdb=" O THR B 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 37 removed outlier: 3.618A pdb=" N VAL C 30 " --> pdb=" O PRO C 26 " (cutoff:3.500A) Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.592A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 90 removed outlier: 3.770A pdb=" N ASP C 90 " --> pdb=" O ALA C 86 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'D' and resid 34 through 46 Processing helix chain 'D' and resid 52 through 81 removed outlier: 3.517A pdb=" N ASN D 81 " --> pdb=" O LEU D 77 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 99 Processing helix chain 'D' and resid 101 through 121 removed outlier: 3.790A pdb=" N LYS D 105 " --> pdb=" O GLY D 101 " (cutoff:3.500A) Processing helix chain 'E' and resid 46 through 57 removed outlier: 3.627A pdb=" N SER E 57 " --> pdb=" O ARG E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 79 removed outlier: 3.690A pdb=" N PHE E 67 " --> pdb=" O ARG E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 114 removed outlier: 3.517A pdb=" N VAL E 89 " --> pdb=" O GLN E 85 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 131 Processing helix chain 'F' and resid 24 through 29 Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 49 through 76 removed outlier: 3.770A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA F 76 " --> pdb=" O TYR F 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 removed outlier: 3.625A pdb=" N VAL F 86 " --> pdb=" O THR F 82 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN F 93 " --> pdb=" O ALA F 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 37 Processing helix chain 'G' and resid 46 through 73 removed outlier: 3.722A pdb=" N ASN G 73 " --> pdb=" O ALA G 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 89 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'H' and resid 34 through 46 Processing helix chain 'H' and resid 52 through 81 Processing helix chain 'H' and resid 87 through 99 Processing helix chain 'H' and resid 100 through 120 removed outlier: 3.540A pdb=" N SER H 120 " --> pdb=" O THR H 116 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.825A pdb=" N ARG A 83 " --> pdb=" O VAL B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 118 through 119 Processing sheet with id=AA3, first strand: chain 'B' and resid 96 through 98 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.308A pdb=" N ARG C 42 " --> pdb=" O ILE D 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 77 through 78 Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 102 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 6.821A pdb=" N ARG E 83 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'E' and resid 118 through 119 Processing sheet with id=AA9, first strand: chain 'G' and resid 42 through 43 removed outlier: 7.300A pdb=" N ARG G 42 " --> pdb=" O ILE H 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'G' and resid 77 through 78 394 hydrogen bonds defined for protein. 1173 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 370 hydrogen bonds 740 hydrogen bond angles 0 basepair planarities 145 basepair parallelities 267 stacking parallelities Total time for adding SS restraints: 2.51 Time building geometry restraints manager: 1.38 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: 2103 1.33 - 1.45: 4333 1.45 - 1.57: 5929 1.57 - 1.69: 582 1.69 - 1.81: 24 Bond restraints: 12971 Sorted by residual: bond pdb=" N ASP K 194 " pdb=" CA ASP K 194 " ideal model delta sigma weight residual 1.453 1.486 -0.033 1.30e-02 5.92e+03 6.27e+00 bond pdb=" N TYR K 196 " pdb=" CA TYR K 196 " ideal model delta sigma weight residual 1.456 1.487 -0.030 1.22e-02 6.72e+03 6.22e+00 bond pdb=" N ALA K 192 " pdb=" CA ALA K 192 " ideal model delta sigma weight residual 1.454 1.480 -0.026 1.21e-02 6.83e+03 4.76e+00 bond pdb=" N GLN K 191 " pdb=" CA GLN K 191 " ideal model delta sigma weight residual 1.460 1.486 -0.026 1.20e-02 6.94e+03 4.56e+00 bond pdb=" P DT J 75 " pdb=" OP2 DT J 75 " ideal model delta sigma weight residual 1.480 1.516 -0.036 2.00e-02 2.50e+03 3.30e+00 ... (remaining 12966 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.04: 18337 2.04 - 4.08: 397 4.08 - 6.12: 32 6.12 - 8.17: 2 8.17 - 10.21: 3 Bond angle restraints: 18771 Sorted by residual: angle pdb=" C3' DA J 73 " pdb=" O3' DA J 73 " pdb=" P DA J 74 " ideal model delta sigma weight residual 120.20 109.99 10.21 1.50e+00 4.44e-01 4.63e+01 angle pdb=" C3' DG J 72 " pdb=" O3' DG J 72 " pdb=" P DA J 73 " ideal model delta sigma weight residual 120.20 110.32 9.88 1.50e+00 4.44e-01 4.34e+01 angle pdb=" C3' DA J 71 " pdb=" O3' DA J 71 " pdb=" P DG J 72 " ideal model delta sigma weight residual 120.20 110.39 9.81 1.50e+00 4.44e-01 4.28e+01 angle pdb=" C3' DT J 75 " pdb=" O3' DT J 75 " pdb=" P DC J 76 " ideal model delta sigma weight residual 120.20 112.76 7.44 1.50e+00 4.44e-01 2.46e+01 angle pdb=" C3' DA J 74 " pdb=" O3' DA J 74 " pdb=" P DT J 75 " ideal model delta sigma weight residual 120.20 113.36 6.84 1.50e+00 4.44e-01 2.08e+01 ... (remaining 18766 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.79: 5685 35.79 - 71.58: 1359 71.58 - 107.36: 12 107.36 - 143.15: 0 143.15 - 178.94: 2 Dihedral angle restraints: 7058 sinusoidal: 4799 harmonic: 2259 Sorted by residual: dihedral pdb=" C4' DA J 110 " pdb=" C3' DA J 110 " pdb=" O3' DA J 110 " pdb=" P DC J 111 " ideal model delta sinusoidal sigma weight residual -140.00 38.94 -178.94 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DT J 15 " pdb=" C3' DT J 15 " pdb=" O3' DT J 15 " pdb=" P DC J 16 " ideal model delta sinusoidal sigma weight residual 220.00 42.87 177.13 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" CA PHE E 84 " pdb=" C PHE E 84 " pdb=" N GLN E 85 " pdb=" CA GLN E 85 " ideal model delta harmonic sigma weight residual 180.00 161.79 18.21 0 5.00e+00 4.00e-02 1.33e+01 ... (remaining 7055 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 2053 0.091 - 0.182: 77 0.182 - 0.274: 0 0.274 - 0.365: 0 0.365 - 0.456: 6 Chirality restraints: 2136 Sorted by residual: chirality pdb=" P DA J 71 " pdb=" OP1 DA J 71 " pdb=" OP2 DA J 71 " pdb=" O5' DA J 71 " both_signs ideal model delta sigma weight residual True 2.35 -2.80 -0.46 2.00e-01 2.50e+01 5.20e+00 chirality pdb=" P DT J 75 " pdb=" OP1 DT J 75 " pdb=" OP2 DT J 75 " pdb=" O5' DT J 75 " both_signs ideal model delta sigma weight residual True 2.35 -2.80 -0.45 2.00e-01 2.50e+01 5.12e+00 chirality pdb=" P DG J 72 " pdb=" OP1 DG J 72 " pdb=" OP2 DG J 72 " pdb=" O5' DG J 72 " both_signs ideal model delta sigma weight residual True 2.35 -2.78 -0.44 2.00e-01 2.50e+01 4.75e+00 ... (remaining 2133 not shown) Planarity restraints: 1370 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DA I 141 " -0.024 2.00e-02 2.50e+03 1.12e-02 3.46e+00 pdb=" N9 DA I 141 " 0.025 2.00e-02 2.50e+03 pdb=" C8 DA I 141 " 0.003 2.00e-02 2.50e+03 pdb=" N7 DA I 141 " 0.002 2.00e-02 2.50e+03 pdb=" C5 DA I 141 " -0.002 2.00e-02 2.50e+03 pdb=" C6 DA I 141 " -0.005 2.00e-02 2.50e+03 pdb=" N6 DA I 141 " -0.005 2.00e-02 2.50e+03 pdb=" N1 DA I 141 " -0.005 2.00e-02 2.50e+03 pdb=" C2 DA I 141 " 0.011 2.00e-02 2.50e+03 pdb=" N3 DA I 141 " 0.000 2.00e-02 2.50e+03 pdb=" C4 DA I 141 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA I 131 " -0.026 2.00e-02 2.50e+03 1.10e-02 3.35e+00 pdb=" N9 DA I 131 " 0.023 2.00e-02 2.50e+03 pdb=" C8 DA I 131 " 0.005 2.00e-02 2.50e+03 pdb=" N7 DA I 131 " 0.002 2.00e-02 2.50e+03 pdb=" C5 DA I 131 " 0.000 2.00e-02 2.50e+03 pdb=" C6 DA I 131 " -0.004 2.00e-02 2.50e+03 pdb=" N6 DA I 131 " -0.009 2.00e-02 2.50e+03 pdb=" N1 DA I 131 " -0.001 2.00e-02 2.50e+03 pdb=" C2 DA I 131 " 0.005 2.00e-02 2.50e+03 pdb=" N3 DA I 131 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DA I 131 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA I 39 " -0.024 2.00e-02 2.50e+03 1.07e-02 3.17e+00 pdb=" N9 DA I 39 " 0.024 2.00e-02 2.50e+03 pdb=" C8 DA I 39 " 0.003 2.00e-02 2.50e+03 pdb=" N7 DA I 39 " 0.002 2.00e-02 2.50e+03 pdb=" C5 DA I 39 " -0.003 2.00e-02 2.50e+03 pdb=" C6 DA I 39 " -0.004 2.00e-02 2.50e+03 pdb=" N6 DA I 39 " -0.007 2.00e-02 2.50e+03 pdb=" N1 DA I 39 " -0.001 2.00e-02 2.50e+03 pdb=" C2 DA I 39 " 0.004 2.00e-02 2.50e+03 pdb=" N3 DA I 39 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DA I 39 " 0.002 2.00e-02 2.50e+03 ... (remaining 1367 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 2462 2.80 - 3.32: 9769 3.32 - 3.85: 22246 3.85 - 4.37: 27730 4.37 - 4.90: 38817 Nonbonded interactions: 101024 Sorted by model distance: nonbonded pdb=" OD2 ASP A 106 " pdb=" NH2 ARG A 131 " model vdw 2.273 3.120 nonbonded pdb=" OE1 GLN E 125 " pdb=" NH1 ARG E 134 " model vdw 2.320 3.120 nonbonded pdb=" OD2 ASP G 90 " pdb=" NH2 ARG K 181 " model vdw 2.387 3.120 nonbonded pdb=" N VAL C 43 " pdb=" OP1 DA I 113 " model vdw 2.390 3.120 nonbonded pdb=" NH2 ARG C 29 " pdb=" OP1 DC I 123 " model vdw 2.406 3.120 ... (remaining 101019 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 45 through 135) selection = chain 'E' } ncs_group { reference = chain 'B' selection = (chain 'F' and resid 24 through 102) } ncs_group { reference = chain 'C' selection = (chain 'G' and resid 12 through 117) } ncs_group { reference = chain 'D' selection = (chain 'H' and resid 30 through 122) } 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: 3.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.040 Construct map_model_manager: 0.000 Extract box with map and model: 0.210 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 15.310 Find NCS groups from input model: 0.120 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:9.230 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7870 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.047 12971 Z= 0.333 Angle : 0.726 10.208 18771 Z= 0.444 Chirality : 0.047 0.456 2136 Planarity : 0.004 0.044 1370 Dihedral : 27.266 178.941 5602 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % 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: 0.97 (0.29), residues: 765 helix: 1.58 (0.22), residues: 530 sheet: None (None), residues: 0 loop : -1.56 (0.34), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 17 TYR 0.022 0.002 TYR G 50 PHE 0.013 0.002 PHE B 61 TRP 0.007 0.002 TRP K 176 HIS 0.002 0.001 HIS E 113 Details of bonding type rmsd covalent geometry : bond 0.00759 (12971) covalent geometry : angle 0.72622 (18771) hydrogen bonds : bond 0.12203 ( 764) hydrogen bonds : angle 3.94054 ( 1913) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 111 time to evaluate : 0.337 Fit side-chains revert: symmetry clash REVERT: D 102 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7726 (pp20) REVERT: G 73 ASN cc_start: 0.8435 (m110) cc_final: 0.8233 (m110) REVERT: H 45 VAL cc_start: 0.8706 (t) cc_final: 0.8469 (m) REVERT: H 73 GLU cc_start: 0.7923 (tp30) cc_final: 0.7574 (tp30) outliers start: 0 outliers final: 1 residues processed: 111 average time/residue: 0.9064 time to fit residues: 106.3869 Evaluate side-chains 68 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 67 time to evaluate : 0.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 90 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 49 optimal weight: 2.9990 chunk 97 optimal weight: 5.9990 chunk 53 optimal weight: 2.9990 chunk 5 optimal weight: 0.8980 chunk 33 optimal weight: 2.9990 chunk 65 optimal weight: 0.7980 chunk 62 optimal weight: 4.9990 chunk 51 optimal weight: 0.8980 chunk 100 optimal weight: 5.9990 chunk 38 optimal weight: 0.8980 chunk 61 optimal weight: 0.0970 overall best weight: 0.7178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 125 GLN F 25 ASN G 112 GLN H 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.074824 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3042 r_free = 0.3042 target = 0.057673 restraints weight = 32153.548| |-----------------------------------------------------------------------------| r_work (start): 0.3017 rms_B_bonded: 1.54 r_work: 0.2875 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.2757 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.2757 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.2458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 12971 Z= 0.163 Angle : 0.567 7.362 18771 Z= 0.347 Chirality : 0.034 0.131 2136 Planarity : 0.004 0.041 1370 Dihedral : 29.937 178.342 4076 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 1.56 % Allowed : 9.80 % Favored : 88.65 % 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: 1.97 (0.30), residues: 765 helix: 2.30 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -1.24 (0.35), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 69 TYR 0.008 0.001 TYR D 37 PHE 0.010 0.001 PHE H 67 TRP 0.002 0.001 TRP K 176 HIS 0.003 0.001 HIS H 79 Details of bonding type rmsd covalent geometry : bond 0.00341 (12971) covalent geometry : angle 0.56745 (18771) hydrogen bonds : bond 0.04281 ( 764) hydrogen bonds : angle 2.75233 ( 1913) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 85 time to evaluate : 0.334 Fit side-chains REVERT: B 59 LYS cc_start: 0.8837 (ttpp) cc_final: 0.8514 (tttp) REVERT: C 15 LYS cc_start: 0.7451 (pttp) cc_final: 0.7075 (pptt) REVERT: C 72 ASP cc_start: 0.7601 (m-30) cc_final: 0.7325 (m-30) REVERT: C 90 ASP cc_start: 0.8541 (t70) cc_final: 0.8029 (t0) REVERT: H 112 THR cc_start: 0.9158 (OUTLIER) cc_final: 0.8699 (p) outliers start: 10 outliers final: 1 residues processed: 91 average time/residue: 0.8356 time to fit residues: 80.7322 Evaluate side-chains 71 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 69 time to evaluate : 0.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain H residue 112 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 70 optimal weight: 0.8980 chunk 0 optimal weight: 6.9990 chunk 95 optimal weight: 5.9990 chunk 80 optimal weight: 5.9990 chunk 66 optimal weight: 1.9990 chunk 63 optimal weight: 4.9990 chunk 84 optimal weight: 6.9990 chunk 97 optimal weight: 5.9990 chunk 64 optimal weight: 2.9990 chunk 3 optimal weight: 0.0270 chunk 9 optimal weight: 0.0040 overall best weight: 1.1854 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 73 ASN ** 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 = 0.3392 r_free = 0.3392 target = 0.074092 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.056806 restraints weight = 31752.375| |-----------------------------------------------------------------------------| r_work (start): 0.3000 rms_B_bonded: 1.35 r_work: 0.2861 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.2745 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.2745 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.4140 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 12971 Z= 0.167 Angle : 0.542 6.714 18771 Z= 0.329 Chirality : 0.033 0.132 2136 Planarity : 0.004 0.035 1370 Dihedral : 30.077 176.168 4074 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 4.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 1.71 % Allowed : 11.82 % Favored : 86.47 % 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: 2.36 (0.30), residues: 765 helix: 2.56 (0.22), residues: 541 sheet: None (None), residues: 0 loop : -1.04 (0.36), residues: 224 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG G 99 TYR 0.011 0.001 TYR F 51 PHE 0.010 0.001 PHE B 61 TRP 0.003 0.001 TRP K 176 HIS 0.003 0.001 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00366 (12971) covalent geometry : angle 0.54232 (18771) hydrogen bonds : bond 0.04861 ( 764) hydrogen bonds : angle 2.65882 ( 1913) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 83 time to evaluate : 0.340 Fit side-chains REVERT: B 74 GLU cc_start: 0.8538 (tp30) cc_final: 0.8259 (mt-10) REVERT: C 72 ASP cc_start: 0.7358 (m-30) cc_final: 0.7106 (m-30) REVERT: C 90 ASP cc_start: 0.8680 (t70) cc_final: 0.8328 (t0) outliers start: 11 outliers final: 3 residues processed: 90 average time/residue: 0.9564 time to fit residues: 90.8842 Evaluate side-chains 76 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 73 time to evaluate : 0.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 22 optimal weight: 0.7980 chunk 70 optimal weight: 5.9990 chunk 46 optimal weight: 3.9990 chunk 45 optimal weight: 3.9990 chunk 65 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 85 optimal weight: 5.9990 chunk 97 optimal weight: 5.9990 chunk 24 optimal weight: 4.9990 chunk 74 optimal weight: 10.0000 chunk 68 optimal weight: 0.9980 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 73 ASN E 125 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3340 r_free = 0.3340 target = 0.072061 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2954 r_free = 0.2954 target = 0.054129 restraints weight = 31865.942| |-----------------------------------------------------------------------------| r_work (start): 0.2927 rms_B_bonded: 1.50 r_work: 0.2778 rms_B_bonded: 2.81 restraints_weight: 0.5000 r_work: 0.2658 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.2658 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.4976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12971 Z= 0.197 Angle : 0.555 6.698 18771 Z= 0.336 Chirality : 0.034 0.133 2136 Planarity : 0.004 0.033 1370 Dihedral : 30.153 178.845 4074 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 1.71 % Allowed : 12.29 % Favored : 86.00 % 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: 2.33 (0.30), residues: 765 helix: 2.57 (0.22), residues: 542 sheet: None (None), residues: 0 loop : -1.17 (0.36), residues: 223 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.009 0.001 TYR B 51 PHE 0.009 0.001 PHE E 78 TRP 0.003 0.001 TRP K 176 HIS 0.002 0.001 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00443 (12971) covalent geometry : angle 0.55463 (18771) hydrogen bonds : bond 0.05073 ( 764) hydrogen bonds : angle 2.71856 ( 1913) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 81 time to evaluate : 0.356 Fit side-chains REVERT: C 72 ASP cc_start: 0.7085 (m-30) cc_final: 0.6747 (m-30) REVERT: C 90 ASP cc_start: 0.8590 (t70) cc_final: 0.8125 (t0) REVERT: C 91 GLU cc_start: 0.6834 (pm20) cc_final: 0.6571 (mp0) REVERT: D 65 ASP cc_start: 0.9389 (t0) cc_final: 0.9035 (t0) REVERT: E 97 GLU cc_start: 0.8819 (OUTLIER) cc_final: 0.8171 (mp0) outliers start: 11 outliers final: 6 residues processed: 87 average time/residue: 0.8035 time to fit residues: 74.2057 Evaluate side-chains 80 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 73 time to evaluate : 0.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain K residue 179 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 27 optimal weight: 2.9990 chunk 28 optimal weight: 3.9990 chunk 88 optimal weight: 10.0000 chunk 63 optimal weight: 3.9990 chunk 60 optimal weight: 4.9990 chunk 11 optimal weight: 0.4980 chunk 58 optimal weight: 0.0070 chunk 81 optimal weight: 4.9990 chunk 33 optimal weight: 4.9990 chunk 85 optimal weight: 5.9990 chunk 100 optimal weight: 6.9990 overall best weight: 2.3004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.071275 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.053462 restraints weight = 31784.579| |-----------------------------------------------------------------------------| r_work (start): 0.2911 rms_B_bonded: 1.49 r_work: 0.2762 rms_B_bonded: 2.81 restraints_weight: 0.5000 r_work: 0.2643 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.2643 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8805 moved from start: 0.5361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 12971 Z= 0.216 Angle : 0.562 6.779 18771 Z= 0.340 Chirality : 0.035 0.134 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.192 179.351 4074 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 4.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 2.02 % Allowed : 12.91 % Favored : 85.07 % 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: 2.31 (0.30), residues: 765 helix: 2.58 (0.22), residues: 541 sheet: None (None), residues: 0 loop : -1.23 (0.36), residues: 224 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 17 TYR 0.012 0.001 TYR F 51 PHE 0.010 0.001 PHE H 67 TRP 0.004 0.001 TRP K 176 HIS 0.001 0.001 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00491 (12971) covalent geometry : angle 0.56163 (18771) hydrogen bonds : bond 0.05349 ( 764) hydrogen bonds : angle 2.73399 ( 1913) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 79 time to evaluate : 0.355 Fit side-chains REVERT: C 72 ASP cc_start: 0.7051 (m-30) cc_final: 0.6744 (m-30) REVERT: C 90 ASP cc_start: 0.8549 (t70) cc_final: 0.8040 (t0) REVERT: C 91 GLU cc_start: 0.6789 (pm20) cc_final: 0.6559 (mp0) REVERT: D 65 ASP cc_start: 0.9371 (t0) cc_final: 0.8949 (t0) REVERT: D 68 GLU cc_start: 0.8372 (tm-30) cc_final: 0.8102 (tp30) REVERT: E 59 GLU cc_start: 0.8554 (pm20) cc_final: 0.8289 (pm20) REVERT: E 97 GLU cc_start: 0.8801 (OUTLIER) cc_final: 0.8138 (mp0) outliers start: 13 outliers final: 8 residues processed: 85 average time/residue: 0.9127 time to fit residues: 82.1331 Evaluate side-chains 84 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 75 time to evaluate : 0.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 33 optimal weight: 5.9990 chunk 2 optimal weight: 4.9990 chunk 78 optimal weight: 6.9990 chunk 40 optimal weight: 0.9980 chunk 61 optimal weight: 0.9990 chunk 44 optimal weight: 0.7980 chunk 24 optimal weight: 4.9990 chunk 77 optimal weight: 6.9990 chunk 43 optimal weight: 3.9990 chunk 66 optimal weight: 5.9990 chunk 63 optimal weight: 3.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 73 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.071394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2941 r_free = 0.2941 target = 0.053617 restraints weight = 31742.899| |-----------------------------------------------------------------------------| r_work (start): 0.2917 rms_B_bonded: 1.48 r_work: 0.2768 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2649 rms_B_bonded: 4.49 restraints_weight: 0.2500 r_work (final): 0.2649 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8798 moved from start: 0.5488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 12971 Z= 0.206 Angle : 0.552 8.530 18771 Z= 0.335 Chirality : 0.034 0.137 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.174 179.282 4074 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 4.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 2.18 % Allowed : 13.06 % Favored : 84.76 % 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: 2.43 (0.30), residues: 765 helix: 2.65 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -1.07 (0.37), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.011 0.001 TYR F 51 PHE 0.010 0.001 PHE H 67 TRP 0.003 0.001 TRP K 176 HIS 0.002 0.001 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00465 (12971) covalent geometry : angle 0.55219 (18771) hydrogen bonds : bond 0.05133 ( 764) hydrogen bonds : angle 2.68215 ( 1913) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 79 time to evaluate : 0.341 Fit side-chains REVERT: C 72 ASP cc_start: 0.7009 (m-30) cc_final: 0.6669 (m-30) REVERT: C 91 GLU cc_start: 0.6771 (pm20) cc_final: 0.6506 (mp0) REVERT: D 65 ASP cc_start: 0.9366 (t0) cc_final: 0.9028 (t0) REVERT: E 97 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8161 (mp0) REVERT: K 187 ARG cc_start: 0.9239 (OUTLIER) cc_final: 0.8560 (tmm-80) outliers start: 14 outliers final: 8 residues processed: 86 average time/residue: 0.9298 time to fit residues: 84.6396 Evaluate side-chains 85 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 75 time to evaluate : 0.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 29 optimal weight: 3.9990 chunk 12 optimal weight: 1.9990 chunk 59 optimal weight: 3.9990 chunk 67 optimal weight: 5.9990 chunk 38 optimal weight: 0.9990 chunk 90 optimal weight: 7.9990 chunk 55 optimal weight: 0.9980 chunk 84 optimal weight: 6.9990 chunk 6 optimal weight: 2.9990 chunk 3 optimal weight: 0.8980 chunk 15 optimal weight: 4.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.071658 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2950 r_free = 0.2950 target = 0.053971 restraints weight = 31838.042| |-----------------------------------------------------------------------------| r_work (start): 0.2924 rms_B_bonded: 1.48 r_work: 0.2777 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2657 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.2657 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.5514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12971 Z= 0.178 Angle : 0.551 10.070 18771 Z= 0.334 Chirality : 0.033 0.134 2136 Planarity : 0.004 0.035 1370 Dihedral : 30.174 179.176 4074 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 1.56 % Allowed : 14.46 % Favored : 83.98 % 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: 2.52 (0.30), residues: 765 helix: 2.70 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -0.98 (0.37), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.010 0.001 TYR F 51 PHE 0.008 0.001 PHE F 61 TRP 0.003 0.001 TRP K 176 HIS 0.001 0.000 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00394 (12971) covalent geometry : angle 0.55135 (18771) hydrogen bonds : bond 0.04950 ( 764) hydrogen bonds : angle 2.68150 ( 1913) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 76 time to evaluate : 0.341 Fit side-chains REVERT: C 72 ASP cc_start: 0.7000 (m-30) cc_final: 0.6663 (m-30) REVERT: C 91 GLU cc_start: 0.6743 (pm20) cc_final: 0.6486 (mp0) REVERT: D 65 ASP cc_start: 0.9361 (t0) cc_final: 0.9030 (t0) REVERT: D 68 GLU cc_start: 0.8351 (tm-30) cc_final: 0.8133 (tp30) REVERT: E 97 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8167 (mp0) REVERT: K 187 ARG cc_start: 0.9241 (OUTLIER) cc_final: 0.8501 (tmm-80) outliers start: 10 outliers final: 8 residues processed: 83 average time/residue: 0.9249 time to fit residues: 81.3202 Evaluate side-chains 86 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 76 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 187 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 52 optimal weight: 4.9990 chunk 98 optimal weight: 6.9990 chunk 64 optimal weight: 4.9990 chunk 21 optimal weight: 0.5980 chunk 47 optimal weight: 3.9990 chunk 48 optimal weight: 0.9980 chunk 54 optimal weight: 5.9990 chunk 33 optimal weight: 2.9990 chunk 77 optimal weight: 6.9990 chunk 79 optimal weight: 6.9990 chunk 40 optimal weight: 1.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.071404 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.053644 restraints weight = 31713.886| |-----------------------------------------------------------------------------| r_work (start): 0.2914 rms_B_bonded: 1.48 r_work: 0.2766 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.2646 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.2646 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8799 moved from start: 0.5587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 12971 Z= 0.204 Angle : 0.556 10.358 18771 Z= 0.336 Chirality : 0.034 0.137 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.186 178.812 4074 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 1.87 % Allowed : 14.77 % Favored : 83.36 % 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: 2.52 (0.30), residues: 765 helix: 2.70 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -0.97 (0.37), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.010 0.001 TYR F 51 PHE 0.010 0.001 PHE H 67 TRP 0.003 0.001 TRP K 176 HIS 0.001 0.001 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00462 (12971) covalent geometry : angle 0.55598 (18771) hydrogen bonds : bond 0.05103 ( 764) hydrogen bonds : angle 2.68014 ( 1913) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 77 time to evaluate : 0.338 Fit side-chains REVERT: A 59 GLU cc_start: 0.8607 (pm20) cc_final: 0.8278 (pm20) REVERT: A 76 GLN cc_start: 0.8430 (tp40) cc_final: 0.8205 (tt0) REVERT: C 72 ASP cc_start: 0.7050 (m-30) cc_final: 0.6721 (m-30) REVERT: C 91 GLU cc_start: 0.6753 (pm20) cc_final: 0.6493 (mp0) REVERT: D 65 ASP cc_start: 0.9362 (t0) cc_final: 0.9031 (t0) REVERT: E 59 GLU cc_start: 0.8548 (pm20) cc_final: 0.8298 (pm20) REVERT: E 97 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8179 (mp0) REVERT: K 187 ARG cc_start: 0.9258 (OUTLIER) cc_final: 0.8644 (tmm-80) outliers start: 12 outliers final: 8 residues processed: 84 average time/residue: 0.8631 time to fit residues: 76.8538 Evaluate side-chains 85 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 75 time to evaluate : 0.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 52 optimal weight: 0.9990 chunk 67 optimal weight: 5.9990 chunk 59 optimal weight: 1.9990 chunk 51 optimal weight: 4.9990 chunk 56 optimal weight: 0.9990 chunk 13 optimal weight: 0.7980 chunk 54 optimal weight: 4.9990 chunk 69 optimal weight: 2.9990 chunk 24 optimal weight: 0.8980 chunk 26 optimal weight: 2.9990 chunk 60 optimal weight: 4.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.071664 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2950 r_free = 0.2950 target = 0.053959 restraints weight = 31482.493| |-----------------------------------------------------------------------------| r_work (start): 0.2923 rms_B_bonded: 1.47 r_work: 0.2775 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2655 rms_B_bonded: 4.49 restraints_weight: 0.2500 r_work (final): 0.2655 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.5599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12971 Z= 0.167 Angle : 0.551 10.772 18771 Z= 0.334 Chirality : 0.033 0.136 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.190 178.744 4074 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 1.56 % Allowed : 15.55 % Favored : 82.89 % 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: 2.58 (0.30), residues: 765 helix: 2.73 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -0.93 (0.38), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.011 0.001 TYR F 51 PHE 0.009 0.001 PHE E 78 TRP 0.003 0.001 TRP K 176 HIS 0.002 0.000 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00360 (12971) covalent geometry : angle 0.55107 (18771) hydrogen bonds : bond 0.04906 ( 764) hydrogen bonds : angle 2.67815 ( 1913) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 76 time to evaluate : 0.326 Fit side-chains REVERT: A 59 GLU cc_start: 0.8575 (pm20) cc_final: 0.8346 (pm20) REVERT: A 76 GLN cc_start: 0.8416 (tp40) cc_final: 0.8179 (tt0) REVERT: C 72 ASP cc_start: 0.7032 (m-30) cc_final: 0.6716 (m-30) REVERT: C 91 GLU cc_start: 0.6738 (pm20) cc_final: 0.6483 (mp0) REVERT: D 65 ASP cc_start: 0.9357 (t0) cc_final: 0.9028 (t0) REVERT: D 68 GLU cc_start: 0.8315 (tm-30) cc_final: 0.8115 (tp30) REVERT: E 97 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8169 (mp0) REVERT: G 92 GLU cc_start: 0.8940 (OUTLIER) cc_final: 0.8552 (mt-10) REVERT: K 187 ARG cc_start: 0.9252 (OUTLIER) cc_final: 0.8574 (tmm-80) outliers start: 10 outliers final: 7 residues processed: 81 average time/residue: 0.8733 time to fit residues: 74.7753 Evaluate side-chains 85 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 75 time to evaluate : 0.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 16 optimal weight: 0.2980 chunk 34 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 94 optimal weight: 5.9990 chunk 78 optimal weight: 7.9990 chunk 24 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 chunk 25 optimal weight: 5.9990 chunk 10 optimal weight: 3.9990 chunk 90 optimal weight: 7.9990 chunk 0 optimal weight: 6.9990 overall best weight: 1.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 73 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.071601 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2948 r_free = 0.2948 target = 0.053882 restraints weight = 31672.302| |-----------------------------------------------------------------------------| r_work (start): 0.2922 rms_B_bonded: 1.49 r_work: 0.2774 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.2654 rms_B_bonded: 4.52 restraints_weight: 0.2500 r_work (final): 0.2654 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8792 moved from start: 0.5593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12971 Z= 0.183 Angle : 0.551 10.722 18771 Z= 0.334 Chirality : 0.034 0.135 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.182 178.798 4074 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 4.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.02 % Allowed : 15.09 % Favored : 82.89 % 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: 2.55 (0.30), residues: 765 helix: 2.72 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -0.94 (0.38), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 17 TYR 0.011 0.001 TYR F 51 PHE 0.008 0.001 PHE B 61 TRP 0.003 0.001 TRP K 176 HIS 0.001 0.000 HIS G 82 Details of bonding type rmsd covalent geometry : bond 0.00407 (12971) covalent geometry : angle 0.55092 (18771) hydrogen bonds : bond 0.04954 ( 764) hydrogen bonds : angle 2.66354 ( 1913) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1530 Ramachandran restraints generated. 765 Oldfield, 0 Emsley, 765 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 77 time to evaluate : 0.388 Fit side-chains REVERT: A 59 GLU cc_start: 0.8582 (pm20) cc_final: 0.8350 (pm20) REVERT: A 76 GLN cc_start: 0.8416 (tp40) cc_final: 0.8181 (tt0) REVERT: C 72 ASP cc_start: 0.7028 (m-30) cc_final: 0.6706 (m-30) REVERT: C 91 GLU cc_start: 0.6738 (pm20) cc_final: 0.6480 (mp0) REVERT: D 65 ASP cc_start: 0.9358 (t0) cc_final: 0.9029 (t0) REVERT: E 97 GLU cc_start: 0.8816 (OUTLIER) cc_final: 0.8174 (mp0) REVERT: G 92 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8563 (mt-10) REVERT: K 187 ARG cc_start: 0.9253 (OUTLIER) cc_final: 0.8575 (tmm-80) outliers start: 13 outliers final: 9 residues processed: 84 average time/residue: 0.8580 time to fit residues: 76.3371 Evaluate side-chains 87 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 75 time to evaluate : 0.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain D residue 120 SER Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain K residue 179 SER Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 189 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 74 optimal weight: 10.0000 chunk 34 optimal weight: 2.9990 chunk 7 optimal weight: 0.8980 chunk 73 optimal weight: 0.8980 chunk 42 optimal weight: 0.9990 chunk 67 optimal weight: 0.9990 chunk 10 optimal weight: 3.9990 chunk 92 optimal weight: 6.9990 chunk 8 optimal weight: 0.6980 chunk 87 optimal weight: 10.0000 chunk 99 optimal weight: 6.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.071871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.054148 restraints weight = 31688.193| |-----------------------------------------------------------------------------| r_work (start): 0.2927 rms_B_bonded: 1.49 r_work: 0.2779 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.2660 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.2660 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8786 moved from start: 0.5598 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 12971 Z= 0.160 Angle : 0.548 10.439 18771 Z= 0.333 Chirality : 0.033 0.134 2136 Planarity : 0.004 0.034 1370 Dihedral : 30.183 178.765 4074 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 4.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 1.71 % Allowed : 15.55 % Favored : 82.74 % 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: 2.60 (0.30), residues: 765 helix: 2.75 (0.22), residues: 537 sheet: None (None), residues: 0 loop : -0.92 (0.38), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 17 TYR 0.011 0.001 TYR F 51 PHE 0.008 0.001 PHE B 61 TRP 0.003 0.001 TRP K 176 HIS 0.002 0.000 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00340 (12971) covalent geometry : angle 0.54803 (18771) hydrogen bonds : bond 0.04813 ( 764) hydrogen bonds : angle 2.66785 ( 1913) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3907.54 seconds wall clock time: 67 minutes 5.79 seconds (4025.79 seconds total)