Starting phenix.real_space_refine on Sat Aug 23 22:44:32 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.cif Found real_map, /net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.map" model { file = "/net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8syp_40889/08_2025/8syp_40889.cif" } resolution = 2.6 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= 0.068 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 294 5.49 5 S 32 5.16 5 C 8814 2.51 5 N 2809 2.21 5 O 3523 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 30 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: 15472 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 810 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "B" Number of atoms: 653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 653 Classifications: {'peptide': 82} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 80} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "C" Number of atoms: 772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 772 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 96} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 731 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 731 Classifications: {'peptide': 94} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 91} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 790 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "F" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 648 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "G" Number of atoms: 772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 772 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 96} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 731 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 731 Classifications: {'peptide': 94} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 91} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "I" Number of atoms: 3015 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 3015 Classifications: {'DNA': 147} Link IDs: {'rna3p': 146} Chain: "J" Number of atoms: 3012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 3012 Classifications: {'DNA': 147} Link IDs: {'rna3p': 146} Chain: "M" Number of atoms: 1769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1769 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 10, 'TRANS': 215} Chain breaks: 1 Chain: "N" Number of atoms: 1769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1769 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 10, 'TRANS': 215} Chain breaks: 1 Time building chain proxies: 2.95, per 1000 atoms: 0.19 Number of scatterers: 15472 At special positions: 0 Unit cell: (141.504, 125.664, 126.72, 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 32 16.00 P 294 15.00 O 3523 8.00 N 2809 7.00 C 8814 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS M 44 " - pdb=" SG CYS M 118 " distance=2.03 Simple disulfide: pdb=" SG CYS M 181 " - pdb=" SG CYS M 246 " distance=2.03 Simple disulfide: pdb=" SG CYS N 44 " - pdb=" SG CYS N 118 " distance=2.03 Simple disulfide: pdb=" SG CYS N 181 " - pdb=" SG CYS N 246 " distance=2.03 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: 0.94 Conformation dependent library (CDL) restraints added in 405.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2230 Finding SS restraints... Secondary structure from input PDB file: 41 helices and 22 sheets defined 47.2% alpha, 19.3% beta 134 base pairs and 277 stacking pairs defined. Time for finding SS restraints: 2.17 Creating SS restraints... Processing helix chain 'A' and resid 44 through 55 Processing helix chain 'A' and resid 63 through 77 removed outlier: 3.918A pdb=" N ASP A 77 " --> pdb=" O GLU A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 114 Processing helix chain 'A' and resid 120 through 131 Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 76 removed outlier: 3.780A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASP B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 92 Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 37 Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.405A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 89 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 Processing helix chain 'D' and resid 87 through 99 Processing helix chain 'D' and resid 101 through 120 removed outlier: 3.793A pdb=" N LYS D 105 " --> pdb=" O GLY D 101 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 55 Processing helix chain 'E' and resid 63 through 77 removed outlier: 3.751A pdb=" N ASP E 77 " --> pdb=" O GLU E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 114 removed outlier: 3.689A pdb=" N VAL E 89 " --> pdb=" O GLN E 85 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP E 106 " --> pdb=" O GLY E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 132 Processing helix chain 'F' and resid 25 through 29 Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 49 through 76 removed outlier: 3.859A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASP F 68 " --> pdb=" O ASN F 64 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 92 Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 37 Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.348A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (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 101 through 120 removed outlier: 3.729A pdb=" N LYS H 105 " --> pdb=" O GLY H 101 " (cutoff:3.500A) Processing helix chain 'M' and resid 50 through 52 No H-bonds generated for 'chain 'M' and resid 50 through 52' Processing helix chain 'M' and resid 84 through 87 removed outlier: 4.004A pdb=" N LYS M 87 " --> pdb=" O GLU M 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 84 through 87' Processing helix chain 'M' and resid 109 through 113 removed outlier: 3.877A pdb=" N SER M 113 " --> pdb=" O SER M 110 " (cutoff:3.500A) Processing helix chain 'M' and resid 237 through 241 removed outlier: 3.577A pdb=" N ASP M 240 " --> pdb=" O GLU M 237 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR M 241 " --> pdb=" O SER M 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 237 through 241' Processing helix chain 'N' and resid 50 through 52 No H-bonds generated for 'chain 'N' and resid 50 through 52' Processing helix chain 'N' and resid 84 through 87 removed outlier: 3.966A pdb=" N LYS N 87 " --> pdb=" O GLU N 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 84 through 87' Processing helix chain 'N' and resid 109 through 113 removed outlier: 3.927A pdb=" N SER N 113 " --> pdb=" O SER N 110 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.666A 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 removed outlier: 6.524A pdb=" N THR B 96 " --> pdb=" O THR G 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.216A 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: 6.903A 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: 7.212A 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 Processing sheet with id=AB2, first strand: chain 'M' and resid 25 through 26 Processing sheet with id=AB3, first strand: chain 'M' and resid 32 through 34 removed outlier: 3.513A pdb=" N GLY M 71 " --> pdb=" O TRP M 58 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LYS M 60 " --> pdb=" O TRP M 69 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N TRP M 69 " --> pdb=" O LYS M 60 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N THR M 62 " --> pdb=" O LEU M 67 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N LEU M 67 " --> pdb=" O THR M 62 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 32 through 34 removed outlier: 4.077A pdb=" N TYR M 131 " --> pdb=" O ARG M 120 " (cutoff:3.500A) removed outlier: 8.207A pdb=" N SER M 122 " --> pdb=" O LEU M 129 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N LEU M 129 " --> pdb=" O SER M 122 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'M' and resid 40 through 43 removed outlier: 3.519A pdb=" N VAL M 40 " --> pdb=" O LEU M 105 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'M' and resid 163 through 164 removed outlier: 3.637A pdb=" N VAL M 177 " --> pdb=" O ILE M 233 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE M 229 " --> pdb=" O CYS M 181 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP M 228 " --> pdb=" O SER M 225 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'M' and resid 168 through 171 removed outlier: 6.665A pdb=" N LEU M 191 " --> pdb=" O TYR M 207 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N TYR M 207 " --> pdb=" O LEU M 191 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N TRP M 193 " --> pdb=" O LEU M 205 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'N' and resid 25 through 27 Processing sheet with id=AB9, first strand: chain 'N' and resid 32 through 34 removed outlier: 6.766A pdb=" N GLU N 32 " --> pdb=" O THR N 139 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY N 71 " --> pdb=" O TRP N 58 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N LYS N 60 " --> pdb=" O TRP N 69 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N TRP N 69 " --> pdb=" O LYS N 60 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N THR N 62 " --> pdb=" O LEU N 67 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N LEU N 67 " --> pdb=" O THR N 62 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'N' and resid 32 through 34 removed outlier: 6.766A pdb=" N GLU N 32 " --> pdb=" O THR N 139 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N TYR N 131 " --> pdb=" O ARG N 120 " (cutoff:3.500A) removed outlier: 8.288A pdb=" N SER N 122 " --> pdb=" O LEU N 129 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N LEU N 129 " --> pdb=" O SER N 122 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'N' and resid 40 through 43 removed outlier: 3.513A pdb=" N MET N 42 " --> pdb=" O MET N 103 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 163 through 164 Processing sheet with id=AC4, first strand: chain 'N' and resid 168 through 171 removed outlier: 6.757A pdb=" N LEU N 191 " --> pdb=" O TYR N 207 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N TYR N 207 " --> pdb=" O LEU N 191 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TRP N 193 " --> pdb=" O LEU N 205 " (cutoff:3.500A) 532 hydrogen bonds defined for protein. 1494 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 335 hydrogen bonds 662 hydrogen bond angles 0 basepair planarities 134 basepair parallelities 277 stacking parallelities Total time for adding SS restraints: 2.37 Time building geometry restraints manager: 1.29 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: 3177 1.33 - 1.46: 5535 1.46 - 1.58: 7031 1.58 - 1.70: 572 1.70 - 1.83: 52 Bond restraints: 16367 Sorted by residual: bond pdb=" O3' DT J 91 " pdb=" P DT J 92 " ideal model delta sigma weight residual 1.607 1.386 0.221 1.50e-02 4.44e+03 2.18e+02 bond pdb=" O3' DT J 92 " pdb=" P DG J 93 " ideal model delta sigma weight residual 1.607 1.392 0.215 1.50e-02 4.44e+03 2.05e+02 bond pdb=" O3' DG I 75 " pdb=" P DA I 76 " ideal model delta sigma weight residual 1.607 1.491 0.116 1.50e-02 4.44e+03 5.95e+01 bond pdb=" O3' DA I 72 " pdb=" P DT I 73 " ideal model delta sigma weight residual 1.607 1.517 0.090 1.50e-02 4.44e+03 3.61e+01 bond pdb=" O3' DT I 66 " pdb=" P DT I 67 " ideal model delta sigma weight residual 1.607 1.535 0.072 1.50e-02 4.44e+03 2.28e+01 ... (remaining 16362 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.76: 23308 5.76 - 11.52: 59 11.52 - 17.29: 3 17.29 - 23.05: 3 23.05 - 28.81: 3 Bond angle restraints: 23376 Sorted by residual: angle pdb=" C3' DT J 92 " pdb=" O3' DT J 92 " pdb=" P DG J 93 " ideal model delta sigma weight residual 120.20 91.39 28.81 1.50e+00 4.44e-01 3.69e+02 angle pdb=" C3' DT J 91 " pdb=" O3' DT J 91 " pdb=" P DT J 92 " ideal model delta sigma weight residual 120.20 147.08 -26.88 1.50e+00 4.44e-01 3.21e+02 angle pdb=" O3' DT J 92 " pdb=" P DG J 93 " pdb=" O5' DG J 93 " ideal model delta sigma weight residual 104.00 77.82 26.18 1.50e+00 4.44e-01 3.05e+02 angle pdb=" O3' DT J 91 " pdb=" P DT J 92 " pdb=" O5' DT J 92 " ideal model delta sigma weight residual 104.00 125.36 -21.36 1.50e+00 4.44e-01 2.03e+02 angle pdb=" O3' DT J 92 " pdb=" P DG J 93 " pdb=" OP2 DG J 93 " ideal model delta sigma weight residual 108.00 130.70 -22.70 3.00e+00 1.11e-01 5.72e+01 ... (remaining 23371 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.46: 7439 35.46 - 70.92: 1625 70.92 - 106.37: 23 106.37 - 141.83: 1 141.83 - 177.29: 4 Dihedral angle restraints: 9092 sinusoidal: 5611 harmonic: 3481 Sorted by residual: dihedral pdb=" C4' DC I 20 " pdb=" C3' DC I 20 " pdb=" O3' DC I 20 " pdb=" P DT I 21 " ideal model delta sinusoidal sigma weight residual -140.00 37.29 -177.29 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DC I 92 " pdb=" C3' DC I 92 " pdb=" O3' DC I 92 " pdb=" P DT I 93 " ideal model delta sinusoidal sigma weight residual -140.00 36.59 -176.59 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DG I 53 " pdb=" C3' DG I 53 " pdb=" O3' DG I 53 " pdb=" P DC I 54 " ideal model delta sinusoidal sigma weight residual -140.00 34.03 -174.03 1 3.50e+01 8.16e-04 1.56e+01 ... (remaining 9089 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.069: 2300 0.069 - 0.138: 290 0.138 - 0.207: 34 0.207 - 0.277: 8 0.277 - 0.346: 1 Chirality restraints: 2633 Sorted by residual: chirality pdb=" P DA I 76 " pdb=" OP1 DA I 76 " pdb=" OP2 DA I 76 " pdb=" O5' DA I 76 " both_signs ideal model delta sigma weight residual True 2.35 -2.00 0.35 2.00e-01 2.50e+01 2.99e+00 chirality pdb=" CA ASP E 81 " pdb=" N ASP E 81 " pdb=" C ASP E 81 " pdb=" CB ASP E 81 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.54e+00 chirality pdb=" P DA I 72 " pdb=" OP1 DA I 72 " pdb=" OP2 DA I 72 " pdb=" O5' DA I 72 " both_signs ideal model delta sigma weight residual True 2.35 -2.10 0.25 2.00e-01 2.50e+01 1.53e+00 ... (remaining 2630 not shown) Planarity restraints: 1931 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR N 62 " 0.082 5.00e-02 4.00e+02 1.24e-01 2.46e+01 pdb=" N PRO N 63 " -0.215 5.00e-02 4.00e+02 pdb=" CA PRO N 63 " 0.066 5.00e-02 4.00e+02 pdb=" CD PRO N 63 " 0.066 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLU N 111 " 0.018 2.00e-02 2.50e+03 3.57e-02 1.27e+01 pdb=" C GLU N 111 " -0.062 2.00e-02 2.50e+03 pdb=" O GLU N 111 " 0.023 2.00e-02 2.50e+03 pdb=" N ASP N 112 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP F 24 " 0.017 2.00e-02 2.50e+03 3.40e-02 1.16e+01 pdb=" C ASP F 24 " -0.059 2.00e-02 2.50e+03 pdb=" O ASP F 24 " 0.023 2.00e-02 2.50e+03 pdb=" N ASN F 25 " 0.019 2.00e-02 2.50e+03 ... (remaining 1928 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 3382 2.80 - 3.32: 12276 3.32 - 3.85: 29836 3.85 - 4.37: 35468 4.37 - 4.90: 52364 Nonbonded interactions: 133326 Sorted by model distance: nonbonded pdb=" OG1 THR A 118 " pdb=" CD ARG B 45 " model vdw 2.273 3.440 nonbonded pdb=" O2 DC I 134 " pdb=" N2 DG J 29 " model vdw 2.288 2.496 nonbonded pdb=" OG1 THR H 87 " pdb=" OE1 GLU H 90 " model vdw 2.289 3.040 nonbonded pdb=" N2 DG I 25 " pdb=" O2 DC J 138 " model vdw 2.301 2.496 nonbonded pdb=" CG LYS B 77 " pdb=" NH2 ARG D 89 " model vdw 2.325 3.520 ... (remaining 133321 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 38 through 133) selection = chain 'E' } ncs_group { reference = (chain 'B' and resid 21 through 101) selection = chain 'F' } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'D' selection = chain 'H' } ncs_group { reference = chain 'M' selection = chain 'N' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.970 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: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.040 Process input model: 13.620 Find NCS groups from input model: 0.150 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:5.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 20.730 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 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 : 0.006 0.221 16371 Z= 0.318 Angle : 0.983 28.811 23384 Z= 0.560 Chirality : 0.049 0.346 2633 Planarity : 0.008 0.124 1931 Dihedral : 27.373 177.288 6850 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.59 % Allowed : 24.80 % Favored : 74.61 % 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: -0.62 (0.22), residues: 1175 helix: 0.09 (0.20), residues: 538 sheet: -0.13 (0.35), residues: 238 loop : -1.08 (0.28), residues: 399 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG G 71 TYR 0.018 0.002 TYR N 72 PHE 0.009 0.002 PHE A 67 TRP 0.019 0.002 TRP N 199 HIS 0.007 0.001 HIS M 249 Details of bonding type rmsd covalent geometry : bond 0.00624 (16367) covalent geometry : angle 0.98239 (23376) SS BOND : bond 0.00314 ( 4) SS BOND : angle 1.33386 ( 8) hydrogen bonds : bond 0.13295 ( 856) hydrogen bonds : angle 6.15185 ( 2156) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 241 time to evaluate : 0.445 Fit side-chains revert: symmetry clash REVERT: D 39 TYR cc_start: 0.8305 (t80) cc_final: 0.7890 (t80) REVERT: M 34 VAL cc_start: 0.9151 (t) cc_final: 0.8902 (p) REVERT: M 64 ARG cc_start: 0.8341 (ttm110) cc_final: 0.8005 (ttp80) REVERT: M 65 GLN cc_start: 0.8614 (mt0) cc_final: 0.8248 (mt0) REVERT: N 172 SER cc_start: 0.8915 (m) cc_final: 0.8570 (p) outliers start: 6 outliers final: 5 residues processed: 245 average time/residue: 0.6877 time to fit residues: 180.9623 Evaluate side-chains 223 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 218 time to evaluate : 0.324 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain M residue 139 THR Chi-restraints excluded: chain M residue 173 LEU Chi-restraints excluded: chain N residue 55 THR Chi-restraints excluded: chain N residue 163 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 98 optimal weight: 6.9990 chunk 107 optimal weight: 3.9990 chunk 10 optimal weight: 0.8980 chunk 66 optimal weight: 0.7980 chunk 130 optimal weight: 5.9990 chunk 124 optimal weight: 4.9990 chunk 103 optimal weight: 0.8980 chunk 77 optimal weight: 6.9990 chunk 122 optimal weight: 3.9990 chunk 91 optimal weight: 6.9990 chunk 55 optimal weight: 3.9990 overall best weight: 2.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 110 ASN ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 164 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3645 r_free = 0.3645 target = 0.111003 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.068965 restraints weight = 25622.928| |-----------------------------------------------------------------------------| r_work (start): 0.2847 rms_B_bonded: 1.83 r_work: 0.2653 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work: 0.2513 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.2513 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8502 moved from start: 0.1248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 16371 Z= 0.225 Angle : 0.604 8.764 23384 Z= 0.354 Chirality : 0.038 0.157 2633 Planarity : 0.005 0.079 1931 Dihedral : 29.785 178.972 4567 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 5.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 3.84 % Allowed : 22.44 % Favored : 73.72 % 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: 0.81 (0.24), residues: 1175 helix: 1.79 (0.21), residues: 540 sheet: 0.20 (0.35), residues: 222 loop : -0.93 (0.29), residues: 413 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG E 52 TYR 0.013 0.001 TYR N 72 PHE 0.009 0.001 PHE A 67 TRP 0.010 0.001 TRP N 58 HIS 0.004 0.001 HIS M 249 Details of bonding type rmsd covalent geometry : bond 0.00509 (16367) covalent geometry : angle 0.60397 (23376) SS BOND : bond 0.00567 ( 4) SS BOND : angle 1.10949 ( 8) hydrogen bonds : bond 0.04804 ( 856) hydrogen bonds : angle 3.58939 ( 2156) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 215 time to evaluate : 0.397 Fit side-chains revert: symmetry clash REVERT: B 84 MET cc_start: 0.9013 (mmm) cc_final: 0.8719 (mmm) REVERT: D 39 TYR cc_start: 0.8577 (t80) cc_final: 0.8284 (t80) REVERT: D 65 ASP cc_start: 0.9152 (t0) cc_final: 0.8878 (t0) REVERT: E 52 ARG cc_start: 0.8614 (ttm-80) cc_final: 0.8327 (ttm-80) REVERT: E 120 MET cc_start: 0.8771 (mmm) cc_final: 0.8554 (mtt) REVERT: H 65 ASP cc_start: 0.9364 (t70) cc_final: 0.8937 (t0) REVERT: M 34 VAL cc_start: 0.9269 (t) cc_final: 0.8922 (p) REVERT: M 84 GLU cc_start: 0.8781 (OUTLIER) cc_final: 0.8264 (tp30) REVERT: M 176 ARG cc_start: 0.8173 (ttm-80) cc_final: 0.7885 (ttm-80) REVERT: M 240 ASP cc_start: 0.8829 (m-30) cc_final: 0.8195 (m-30) REVERT: N 25 GLN cc_start: 0.8690 (OUTLIER) cc_final: 0.8345 (mm-40) REVERT: N 64 ARG cc_start: 0.8779 (ttt-90) cc_final: 0.8282 (tmm-80) REVERT: N 95 ASP cc_start: 0.8417 (t0) cc_final: 0.8165 (t0) REVERT: N 172 SER cc_start: 0.8486 (m) cc_final: 0.8128 (p) outliers start: 39 outliers final: 13 residues processed: 232 average time/residue: 0.6561 time to fit residues: 163.7053 Evaluate side-chains 220 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 205 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 115 LYS Chi-restraints excluded: chain D residue 105 LYS Chi-restraints excluded: chain E residue 42 ARG Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain M residue 84 GLU Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 41 optimal weight: 0.9980 chunk 78 optimal weight: 4.9990 chunk 2 optimal weight: 0.8980 chunk 40 optimal weight: 2.9990 chunk 141 optimal weight: 7.9990 chunk 101 optimal weight: 5.9990 chunk 135 optimal weight: 2.9990 chunk 60 optimal weight: 2.9990 chunk 108 optimal weight: 3.9990 chunk 42 optimal weight: 1.9990 chunk 106 optimal weight: 2.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 HIS C 104 GLN H 64 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.111153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.068895 restraints weight = 25832.087| |-----------------------------------------------------------------------------| r_work (start): 0.2877 rms_B_bonded: 1.85 r_work: 0.2684 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.2540 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.2540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8505 moved from start: 0.1478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 16371 Z= 0.211 Angle : 0.578 7.305 23384 Z= 0.340 Chirality : 0.037 0.159 2633 Planarity : 0.004 0.062 1931 Dihedral : 29.759 179.502 4562 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 3.25 % Allowed : 21.56 % Favored : 75.20 % 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 (0.25), residues: 1175 helix: 2.37 (0.22), residues: 541 sheet: 0.40 (0.36), residues: 222 loop : -0.83 (0.30), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 71 TYR 0.015 0.001 TYR N 72 PHE 0.008 0.001 PHE E 67 TRP 0.009 0.001 TRP N 58 HIS 0.003 0.001 HIS N 249 Details of bonding type rmsd covalent geometry : bond 0.00481 (16367) covalent geometry : angle 0.57784 (23376) SS BOND : bond 0.00500 ( 4) SS BOND : angle 0.92493 ( 8) hydrogen bonds : bond 0.04541 ( 856) hydrogen bonds : angle 3.37828 ( 2156) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 212 time to evaluate : 0.280 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9327 (ttmm) cc_final: 0.9105 (ttpp) REVERT: B 84 MET cc_start: 0.9066 (mmm) cc_final: 0.8778 (mmm) REVERT: D 65 ASP cc_start: 0.9264 (t0) cc_final: 0.8842 (t0) REVERT: E 52 ARG cc_start: 0.8539 (ttm-80) cc_final: 0.8265 (ttp-110) REVERT: E 120 MET cc_start: 0.8742 (mmm) cc_final: 0.8535 (mtt) REVERT: G 76 THR cc_start: 0.9205 (p) cc_final: 0.8989 (t) REVERT: H 65 ASP cc_start: 0.9387 (t70) cc_final: 0.9051 (t0) REVERT: H 87 THR cc_start: 0.9081 (p) cc_final: 0.8807 (p) REVERT: H 90 GLU cc_start: 0.9152 (mp0) cc_final: 0.8640 (mp0) REVERT: M 34 VAL cc_start: 0.9206 (t) cc_final: 0.8908 (p) REVERT: M 240 ASP cc_start: 0.8902 (m-30) cc_final: 0.8245 (m-30) REVERT: N 25 GLN cc_start: 0.8666 (OUTLIER) cc_final: 0.8344 (mm-40) REVERT: N 64 ARG cc_start: 0.8823 (ttt-90) cc_final: 0.8483 (ttp-170) REVERT: N 95 ASP cc_start: 0.8552 (t0) cc_final: 0.8145 (t0) outliers start: 33 outliers final: 14 residues processed: 231 average time/residue: 0.6804 time to fit residues: 169.0342 Evaluate side-chains 218 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 203 time to evaluate : 0.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 115 LYS Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 177 VAL Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 44 optimal weight: 1.9990 chunk 79 optimal weight: 5.9990 chunk 140 optimal weight: 10.0000 chunk 26 optimal weight: 3.9990 chunk 96 optimal weight: 5.9990 chunk 90 optimal weight: 6.9990 chunk 123 optimal weight: 8.9990 chunk 60 optimal weight: 3.9990 chunk 66 optimal weight: 0.6980 chunk 120 optimal weight: 1.9990 chunk 16 optimal weight: 0.7980 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 60 ASN N 235 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.110941 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.068909 restraints weight = 25627.622| |-----------------------------------------------------------------------------| r_work (start): 0.2844 rms_B_bonded: 1.85 r_work: 0.2650 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.2509 rms_B_bonded: 4.74 restraints_weight: 0.2500 r_work (final): 0.2509 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.1718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 16371 Z= 0.205 Angle : 0.572 6.828 23384 Z= 0.336 Chirality : 0.037 0.152 2633 Planarity : 0.004 0.054 1931 Dihedral : 29.683 179.198 4562 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 3.05 % Allowed : 22.05 % Favored : 74.90 % 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 (0.25), residues: 1175 helix: 2.56 (0.22), residues: 542 sheet: 0.53 (0.36), residues: 222 loop : -0.75 (0.31), residues: 411 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG M 176 TYR 0.015 0.001 TYR N 72 PHE 0.009 0.001 PHE E 67 TRP 0.009 0.001 TRP M 199 HIS 0.004 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00467 (16367) covalent geometry : angle 0.57172 (23376) SS BOND : bond 0.00445 ( 4) SS BOND : angle 0.91439 ( 8) hydrogen bonds : bond 0.04385 ( 856) hydrogen bonds : angle 3.27817 ( 2156) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 215 time to evaluate : 0.316 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9349 (ttmm) cc_final: 0.9130 (ttpp) REVERT: A 120 MET cc_start: 0.8795 (OUTLIER) cc_final: 0.8561 (mtt) REVERT: B 84 MET cc_start: 0.9108 (mmm) cc_final: 0.8781 (mmm) REVERT: C 71 ARG cc_start: 0.8935 (OUTLIER) cc_final: 0.8704 (ttm-80) REVERT: D 39 TYR cc_start: 0.8705 (t80) cc_final: 0.7984 (t80) REVERT: D 65 ASP cc_start: 0.9276 (t0) cc_final: 0.8810 (t0) REVERT: E 76 GLN cc_start: 0.8956 (tt0) cc_final: 0.8708 (pt0) REVERT: E 122 LYS cc_start: 0.8826 (OUTLIER) cc_final: 0.8613 (ptpt) REVERT: F 24 ASP cc_start: 0.7661 (t70) cc_final: 0.7129 (t70) REVERT: H 65 ASP cc_start: 0.9378 (t70) cc_final: 0.8937 (t0) REVERT: H 90 GLU cc_start: 0.9209 (mp0) cc_final: 0.8981 (mp0) REVERT: M 57 GLN cc_start: 0.9170 (OUTLIER) cc_final: 0.8379 (mm-40) REVERT: M 134 GLN cc_start: 0.8808 (pm20) cc_final: 0.8578 (pm20) REVERT: M 240 ASP cc_start: 0.8933 (m-30) cc_final: 0.8258 (m-30) REVERT: N 25 GLN cc_start: 0.8702 (OUTLIER) cc_final: 0.8386 (mm-40) REVERT: N 64 ARG cc_start: 0.8829 (ttt-90) cc_final: 0.8469 (ttp-170) REVERT: N 95 ASP cc_start: 0.8591 (t0) cc_final: 0.8188 (t0) REVERT: N 182 LYS cc_start: 0.8956 (tppp) cc_final: 0.8754 (tppp) outliers start: 31 outliers final: 11 residues processed: 232 average time/residue: 0.7338 time to fit residues: 182.8619 Evaluate side-chains 220 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 204 time to evaluate : 0.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain A residue 115 LYS Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain M residue 57 GLN Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 115 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 0 optimal weight: 10.0000 chunk 52 optimal weight: 0.1980 chunk 20 optimal weight: 0.9980 chunk 19 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 18 optimal weight: 0.8980 chunk 53 optimal weight: 0.0870 chunk 114 optimal weight: 9.9990 chunk 47 optimal weight: 5.9990 chunk 134 optimal weight: 10.0000 chunk 79 optimal weight: 5.9990 overall best weight: 0.8360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 25 GLN N 235 ASN N 249 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.111895 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.070025 restraints weight = 25556.806| |-----------------------------------------------------------------------------| r_work (start): 0.2867 rms_B_bonded: 1.83 r_work: 0.2673 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work: 0.2533 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.2533 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 0.1755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 16371 Z= 0.150 Angle : 0.566 7.202 23384 Z= 0.333 Chirality : 0.036 0.163 2633 Planarity : 0.004 0.049 1931 Dihedral : 29.672 179.384 4562 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 2.36 % Allowed : 22.83 % Favored : 74.80 % 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: 1.74 (0.25), residues: 1175 helix: 2.68 (0.22), residues: 544 sheet: 0.60 (0.36), residues: 222 loop : -0.68 (0.31), residues: 409 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG M 176 TYR 0.011 0.001 TYR N 72 PHE 0.008 0.001 PHE E 67 TRP 0.007 0.001 TRP N 58 HIS 0.004 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00332 (16367) covalent geometry : angle 0.56579 (23376) SS BOND : bond 0.00383 ( 4) SS BOND : angle 0.83406 ( 8) hydrogen bonds : bond 0.04145 ( 856) hydrogen bonds : angle 3.23442 ( 2156) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 211 time to evaluate : 0.298 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9338 (ttmm) cc_final: 0.9119 (ttpp) REVERT: B 84 MET cc_start: 0.9104 (mmm) cc_final: 0.8769 (mmm) REVERT: C 71 ARG cc_start: 0.8939 (OUTLIER) cc_final: 0.8706 (ttm-80) REVERT: D 39 TYR cc_start: 0.8682 (t80) cc_final: 0.7928 (t80) REVERT: D 65 ASP cc_start: 0.9273 (t0) cc_final: 0.8785 (t0) REVERT: E 76 GLN cc_start: 0.8939 (OUTLIER) cc_final: 0.8702 (pt0) REVERT: E 122 LYS cc_start: 0.8801 (OUTLIER) cc_final: 0.8566 (ptpt) REVERT: H 65 ASP cc_start: 0.9374 (t70) cc_final: 0.8922 (t0) REVERT: H 90 GLU cc_start: 0.9211 (mp0) cc_final: 0.8956 (mp0) REVERT: M 134 GLN cc_start: 0.8831 (pm20) cc_final: 0.8588 (pm20) REVERT: M 169 MET cc_start: 0.8845 (mtm) cc_final: 0.8590 (ptp) REVERT: M 240 ASP cc_start: 0.8946 (m-30) cc_final: 0.8230 (m-30) REVERT: N 25 GLN cc_start: 0.8692 (OUTLIER) cc_final: 0.8382 (mm-40) REVERT: N 64 ARG cc_start: 0.8837 (ttt-90) cc_final: 0.8222 (tmm-80) REVERT: N 95 ASP cc_start: 0.8581 (t0) cc_final: 0.8160 (t0) REVERT: N 206 ILE cc_start: 0.9172 (OUTLIER) cc_final: 0.8955 (mp) outliers start: 24 outliers final: 12 residues processed: 223 average time/residue: 0.6794 time to fit residues: 163.0213 Evaluate side-chains 222 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 205 time to evaluate : 0.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 36 LYS Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 108 optimal weight: 0.9980 chunk 54 optimal weight: 0.7980 chunk 58 optimal weight: 4.9990 chunk 83 optimal weight: 5.9990 chunk 124 optimal weight: 2.9990 chunk 35 optimal weight: 2.9990 chunk 137 optimal weight: 1.9990 chunk 75 optimal weight: 5.9990 chunk 104 optimal weight: 5.9990 chunk 135 optimal weight: 0.0030 chunk 7 optimal weight: 5.9990 overall best weight: 1.3594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 235 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3660 r_free = 0.3660 target = 0.111969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.069949 restraints weight = 25609.791| |-----------------------------------------------------------------------------| r_work (start): 0.2866 rms_B_bonded: 1.84 r_work: 0.2676 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.2536 rms_B_bonded: 4.74 restraints_weight: 0.2500 r_work (final): 0.2536 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.1849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 16371 Z= 0.173 Angle : 0.567 8.071 23384 Z= 0.332 Chirality : 0.036 0.154 2633 Planarity : 0.004 0.056 1931 Dihedral : 29.588 179.342 4562 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 2.56 % Allowed : 22.54 % Favored : 74.90 % 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: 1.78 (0.25), residues: 1175 helix: 2.70 (0.22), residues: 548 sheet: 0.63 (0.36), residues: 222 loop : -0.67 (0.31), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG N 176 TYR 0.013 0.001 TYR N 72 PHE 0.009 0.001 PHE E 67 TRP 0.008 0.001 TRP M 199 HIS 0.003 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00389 (16367) covalent geometry : angle 0.56696 (23376) SS BOND : bond 0.00364 ( 4) SS BOND : angle 0.78569 ( 8) hydrogen bonds : bond 0.04135 ( 856) hydrogen bonds : angle 3.19497 ( 2156) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 213 time to evaluate : 0.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9348 (ttmm) cc_final: 0.9127 (ttpp) REVERT: B 84 MET cc_start: 0.9134 (mmm) cc_final: 0.8810 (mmm) REVERT: D 39 TYR cc_start: 0.8696 (t80) cc_final: 0.7969 (t80) REVERT: D 65 ASP cc_start: 0.9286 (t0) cc_final: 0.8805 (t0) REVERT: E 76 GLN cc_start: 0.8964 (OUTLIER) cc_final: 0.8740 (pt0) REVERT: E 122 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8540 (ptpt) REVERT: H 65 ASP cc_start: 0.9385 (t70) cc_final: 0.9049 (t0) REVERT: M 134 GLN cc_start: 0.8832 (pm20) cc_final: 0.8586 (pm20) REVERT: M 240 ASP cc_start: 0.8943 (m-30) cc_final: 0.8249 (m-30) REVERT: N 25 GLN cc_start: 0.8697 (OUTLIER) cc_final: 0.8390 (mm-40) REVERT: N 45 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8259 (tttm) REVERT: N 95 ASP cc_start: 0.8617 (t0) cc_final: 0.8193 (t0) REVERT: N 172 SER cc_start: 0.8244 (m) cc_final: 0.7943 (p) REVERT: N 175 GLU cc_start: 0.8581 (OUTLIER) cc_final: 0.8189 (pm20) REVERT: N 206 ILE cc_start: 0.9211 (OUTLIER) cc_final: 0.9004 (mp) outliers start: 26 outliers final: 11 residues processed: 228 average time/residue: 0.6894 time to fit residues: 169.6530 Evaluate side-chains 224 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 207 time to evaluate : 0.309 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 45 LYS Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 177 VAL Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 105 optimal weight: 0.7980 chunk 59 optimal weight: 0.8980 chunk 47 optimal weight: 4.9990 chunk 5 optimal weight: 0.7980 chunk 19 optimal weight: 4.9990 chunk 8 optimal weight: 2.9990 chunk 143 optimal weight: 7.9990 chunk 30 optimal weight: 1.9990 chunk 79 optimal weight: 5.9990 chunk 83 optimal weight: 5.9990 chunk 82 optimal weight: 6.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 235 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.111844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3000 r_free = 0.3000 target = 0.069952 restraints weight = 25614.015| |-----------------------------------------------------------------------------| r_work (start): 0.2866 rms_B_bonded: 1.84 r_work: 0.2674 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work: 0.2533 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.2533 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8497 moved from start: 0.1931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 16371 Z= 0.180 Angle : 0.570 8.940 23384 Z= 0.332 Chirality : 0.036 0.161 2633 Planarity : 0.004 0.042 1931 Dihedral : 29.542 179.453 4562 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 2.85 % Allowed : 22.64 % Favored : 74.51 % 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: 1.82 (0.25), residues: 1175 helix: 2.70 (0.22), residues: 548 sheet: 0.73 (0.36), residues: 222 loop : -0.65 (0.32), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG M 176 TYR 0.013 0.001 TYR N 72 PHE 0.008 0.001 PHE E 67 TRP 0.010 0.001 TRP M 199 HIS 0.003 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00407 (16367) covalent geometry : angle 0.56974 (23376) SS BOND : bond 0.00398 ( 4) SS BOND : angle 0.82806 ( 8) hydrogen bonds : bond 0.04145 ( 856) hydrogen bonds : angle 3.19891 ( 2156) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 213 time to evaluate : 0.482 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9342 (ttmm) cc_final: 0.9109 (ttpp) REVERT: B 84 MET cc_start: 0.9109 (mmm) cc_final: 0.8900 (mmm) REVERT: C 71 ARG cc_start: 0.8933 (OUTLIER) cc_final: 0.8725 (ttm-80) REVERT: D 39 TYR cc_start: 0.8666 (t80) cc_final: 0.7958 (t80) REVERT: D 65 ASP cc_start: 0.9281 (t0) cc_final: 0.8882 (t0) REVERT: E 76 GLN cc_start: 0.8958 (OUTLIER) cc_final: 0.8717 (pt0) REVERT: E 122 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8569 (ptpt) REVERT: H 65 ASP cc_start: 0.9378 (t70) cc_final: 0.8932 (t0) REVERT: H 87 THR cc_start: 0.9080 (p) cc_final: 0.8809 (p) REVERT: H 90 GLU cc_start: 0.9131 (mp0) cc_final: 0.8646 (mp0) REVERT: M 134 GLN cc_start: 0.8821 (pm20) cc_final: 0.8615 (pm20) REVERT: M 240 ASP cc_start: 0.8943 (m-30) cc_final: 0.8233 (m-30) REVERT: N 25 GLN cc_start: 0.8690 (OUTLIER) cc_final: 0.8377 (mm-40) REVERT: N 45 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8238 (tttm) REVERT: N 64 ARG cc_start: 0.8851 (ttt-90) cc_final: 0.8509 (ttp-170) REVERT: N 95 ASP cc_start: 0.8563 (t0) cc_final: 0.8169 (t0) REVERT: N 172 SER cc_start: 0.8293 (m) cc_final: 0.7941 (p) REVERT: N 175 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.8106 (pm20) REVERT: N 206 ILE cc_start: 0.9216 (OUTLIER) cc_final: 0.9013 (mp) outliers start: 29 outliers final: 11 residues processed: 227 average time/residue: 0.6916 time to fit residues: 169.1575 Evaluate side-chains 227 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 209 time to evaluate : 0.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain E residue 45 THR Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 45 LYS Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 177 VAL Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 20 optimal weight: 0.6980 chunk 1 optimal weight: 1.9990 chunk 54 optimal weight: 0.3980 chunk 62 optimal weight: 0.0970 chunk 105 optimal weight: 0.5980 chunk 106 optimal weight: 1.9990 chunk 43 optimal weight: 0.9990 chunk 58 optimal weight: 4.9990 chunk 52 optimal weight: 3.9990 chunk 107 optimal weight: 0.9990 chunk 71 optimal weight: 0.7980 overall best weight: 0.5178 ------------------------------------------------------------------------------- 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 = 0.3670 r_free = 0.3670 target = 0.112688 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.070762 restraints weight = 25682.279| |-----------------------------------------------------------------------------| r_work (start): 0.2882 rms_B_bonded: 1.83 r_work: 0.2691 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.2552 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.2552 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8466 moved from start: 0.1979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 16371 Z= 0.142 Angle : 0.567 9.663 23384 Z= 0.331 Chirality : 0.035 0.157 2633 Planarity : 0.004 0.045 1931 Dihedral : 29.551 179.338 4562 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 2.66 % Allowed : 23.43 % Favored : 73.92 % 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: 1.89 (0.26), residues: 1175 helix: 2.75 (0.22), residues: 548 sheet: 0.78 (0.37), residues: 222 loop : -0.62 (0.32), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG N 176 TYR 0.011 0.001 TYR N 76 PHE 0.008 0.001 PHE E 67 TRP 0.008 0.001 TRP M 199 HIS 0.004 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00308 (16367) covalent geometry : angle 0.56716 (23376) SS BOND : bond 0.00376 ( 4) SS BOND : angle 0.85702 ( 8) hydrogen bonds : bond 0.04018 ( 856) hydrogen bonds : angle 3.19348 ( 2156) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 212 time to evaluate : 0.349 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9330 (ttmm) cc_final: 0.9096 (ttpp) REVERT: B 77 LYS cc_start: 0.9272 (OUTLIER) cc_final: 0.8684 (mtmp) REVERT: B 84 MET cc_start: 0.9087 (mmm) cc_final: 0.8871 (mmm) REVERT: C 71 ARG cc_start: 0.8924 (OUTLIER) cc_final: 0.8720 (ttm-80) REVERT: D 39 TYR cc_start: 0.8634 (t80) cc_final: 0.7908 (t80) REVERT: D 65 ASP cc_start: 0.9256 (t0) cc_final: 0.8761 (t0) REVERT: E 76 GLN cc_start: 0.8944 (OUTLIER) cc_final: 0.8712 (pt0) REVERT: E 122 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8544 (ptpt) REVERT: H 65 ASP cc_start: 0.9366 (t70) cc_final: 0.8901 (t0) REVERT: H 87 THR cc_start: 0.9060 (p) cc_final: 0.8773 (p) REVERT: H 90 GLU cc_start: 0.9114 (mp0) cc_final: 0.8595 (mp0) REVERT: M 134 GLN cc_start: 0.8809 (pm20) cc_final: 0.8547 (pm20) REVERT: M 240 ASP cc_start: 0.8920 (m-30) cc_final: 0.8223 (m-30) REVERT: N 25 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.8367 (mm-40) REVERT: N 45 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8234 (tttm) REVERT: N 64 ARG cc_start: 0.8872 (ttt-90) cc_final: 0.8523 (ttp-170) REVERT: N 95 ASP cc_start: 0.8534 (t0) cc_final: 0.8127 (t0) REVERT: N 103 MET cc_start: 0.8648 (ttt) cc_final: 0.8078 (ttt) REVERT: N 172 SER cc_start: 0.8259 (m) cc_final: 0.7954 (p) REVERT: N 175 GLU cc_start: 0.8542 (OUTLIER) cc_final: 0.8111 (pm20) REVERT: N 206 ILE cc_start: 0.9175 (OUTLIER) cc_final: 0.8961 (mp) REVERT: N 261 LYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8893 (ttmm) outliers start: 27 outliers final: 14 residues processed: 225 average time/residue: 0.7613 time to fit residues: 183.9698 Evaluate side-chains 232 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 209 time to evaluate : 0.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 77 LYS Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 168 SER Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 45 LYS Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 177 VAL Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Chi-restraints excluded: chain N residue 261 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 113 optimal weight: 10.0000 chunk 31 optimal weight: 0.6980 chunk 49 optimal weight: 0.9980 chunk 111 optimal weight: 0.5980 chunk 90 optimal weight: 6.9990 chunk 100 optimal weight: 2.9990 chunk 11 optimal weight: 1.9990 chunk 56 optimal weight: 0.9980 chunk 64 optimal weight: 0.5980 chunk 83 optimal weight: 4.9990 chunk 101 optimal weight: 8.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- 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 = 0.3670 r_free = 0.3670 target = 0.112623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3017 r_free = 0.3017 target = 0.070884 restraints weight = 25675.391| |-----------------------------------------------------------------------------| r_work (start): 0.2884 rms_B_bonded: 1.86 r_work: 0.2693 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work: 0.2553 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.2553 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.1984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 16371 Z= 0.150 Angle : 0.569 10.324 23384 Z= 0.330 Chirality : 0.035 0.153 2633 Planarity : 0.004 0.039 1931 Dihedral : 29.511 179.615 4562 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 2.26 % Allowed : 23.72 % Favored : 74.02 % 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: 1.91 (0.26), residues: 1175 helix: 2.77 (0.22), residues: 548 sheet: 0.78 (0.37), residues: 222 loop : -0.61 (0.32), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG M 176 TYR 0.011 0.001 TYR N 72 PHE 0.008 0.001 PHE E 67 TRP 0.008 0.001 TRP M 199 HIS 0.003 0.001 HIS M 249 Details of bonding type rmsd covalent geometry : bond 0.00331 (16367) covalent geometry : angle 0.56843 (23376) SS BOND : bond 0.00360 ( 4) SS BOND : angle 0.87604 ( 8) hydrogen bonds : bond 0.03959 ( 856) hydrogen bonds : angle 3.16581 ( 2156) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 210 time to evaluate : 0.346 Fit side-chains revert: symmetry clash REVERT: A 56 LYS cc_start: 0.9332 (ttmm) cc_final: 0.9105 (ttpp) REVERT: B 77 LYS cc_start: 0.9277 (OUTLIER) cc_final: 0.8689 (mtmp) REVERT: C 71 ARG cc_start: 0.8925 (OUTLIER) cc_final: 0.8716 (ttm-80) REVERT: D 39 TYR cc_start: 0.8652 (t80) cc_final: 0.7926 (t80) REVERT: D 65 ASP cc_start: 0.9267 (t0) cc_final: 0.8879 (t0) REVERT: E 76 GLN cc_start: 0.8956 (OUTLIER) cc_final: 0.8742 (pt0) REVERT: E 122 LYS cc_start: 0.8782 (OUTLIER) cc_final: 0.8559 (ptpt) REVERT: H 65 ASP cc_start: 0.9376 (t70) cc_final: 0.9039 (t0) REVERT: H 87 THR cc_start: 0.9072 (p) cc_final: 0.8782 (p) REVERT: H 90 GLU cc_start: 0.9131 (mp0) cc_final: 0.8602 (mp0) REVERT: M 134 GLN cc_start: 0.8820 (pm20) cc_final: 0.8548 (pm20) REVERT: M 240 ASP cc_start: 0.8912 (m-30) cc_final: 0.8219 (m-30) REVERT: N 25 GLN cc_start: 0.8674 (OUTLIER) cc_final: 0.8378 (mm-40) REVERT: N 45 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8241 (tttm) REVERT: N 64 ARG cc_start: 0.8882 (ttt-90) cc_final: 0.8534 (ttp-170) REVERT: N 95 ASP cc_start: 0.8546 (t0) cc_final: 0.8140 (t0) REVERT: N 172 SER cc_start: 0.8259 (m) cc_final: 0.7941 (p) REVERT: N 175 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8069 (pm20) REVERT: N 206 ILE cc_start: 0.9185 (OUTLIER) cc_final: 0.8970 (mp) outliers start: 23 outliers final: 11 residues processed: 220 average time/residue: 0.7340 time to fit residues: 173.2562 Evaluate side-chains 227 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 208 time to evaluate : 0.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 77 LYS Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 168 SER Chi-restraints excluded: chain M residue 223 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 45 LYS Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 78 optimal weight: 4.9990 chunk 81 optimal weight: 5.9990 chunk 10 optimal weight: 0.9990 chunk 65 optimal weight: 1.9990 chunk 136 optimal weight: 8.9990 chunk 104 optimal weight: 0.0770 chunk 31 optimal weight: 0.8980 chunk 134 optimal weight: 4.9990 chunk 5 optimal weight: 0.9990 chunk 70 optimal weight: 0.7980 chunk 115 optimal weight: 0.9990 overall best weight: 0.7542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 68 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.113035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3026 r_free = 0.3026 target = 0.071368 restraints weight = 25769.783| |-----------------------------------------------------------------------------| r_work (start): 0.2894 rms_B_bonded: 1.82 r_work: 0.2705 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.2566 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.2566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8462 moved from start: 0.2051 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 16371 Z= 0.145 Angle : 0.564 9.641 23384 Z= 0.328 Chirality : 0.035 0.162 2633 Planarity : 0.004 0.088 1931 Dihedral : 29.472 179.501 4562 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 1.57 % Allowed : 24.61 % Favored : 73.82 % 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: 1.90 (0.26), residues: 1175 helix: 2.75 (0.22), residues: 548 sheet: 0.78 (0.37), residues: 222 loop : -0.59 (0.32), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG M 176 TYR 0.012 0.001 TYR M 82 PHE 0.008 0.001 PHE E 67 TRP 0.009 0.001 TRP M 199 HIS 0.003 0.001 HIS M 249 Details of bonding type rmsd covalent geometry : bond 0.00321 (16367) covalent geometry : angle 0.56418 (23376) SS BOND : bond 0.00304 ( 4) SS BOND : angle 0.80999 ( 8) hydrogen bonds : bond 0.03918 ( 856) hydrogen bonds : angle 3.14983 ( 2156) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2350 Ramachandran restraints generated. 1175 Oldfield, 0 Emsley, 1175 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 212 time to evaluate : 0.378 Fit side-chains revert: symmetry clash REVERT: A 42 ARG cc_start: 0.8631 (mmm-85) cc_final: 0.8305 (mmm-85) REVERT: A 56 LYS cc_start: 0.9321 (ttmm) cc_final: 0.9088 (ttpp) REVERT: B 77 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.8710 (mtmp) REVERT: C 71 ARG cc_start: 0.8919 (OUTLIER) cc_final: 0.8710 (ttm-80) REVERT: D 39 TYR cc_start: 0.8637 (t80) cc_final: 0.7909 (t80) REVERT: D 65 ASP cc_start: 0.9246 (t0) cc_final: 0.8731 (t0) REVERT: E 76 GLN cc_start: 0.8944 (OUTLIER) cc_final: 0.8734 (pt0) REVERT: E 122 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8527 (ptpt) REVERT: H 65 ASP cc_start: 0.9363 (t70) cc_final: 0.9027 (t0) REVERT: H 87 THR cc_start: 0.9054 (p) cc_final: 0.8763 (p) REVERT: H 90 GLU cc_start: 0.9118 (mp0) cc_final: 0.8582 (mp0) REVERT: M 134 GLN cc_start: 0.8820 (pm20) cc_final: 0.8541 (pm20) REVERT: M 240 ASP cc_start: 0.8890 (m-30) cc_final: 0.8151 (m-30) REVERT: N 25 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.8374 (mm-40) REVERT: N 45 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8229 (tttm) REVERT: N 64 ARG cc_start: 0.8884 (ttt-90) cc_final: 0.8536 (ttp-170) REVERT: N 95 ASP cc_start: 0.8533 (t0) cc_final: 0.8126 (t0) REVERT: N 172 SER cc_start: 0.8301 (m) cc_final: 0.7956 (p) REVERT: N 175 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8053 (pm20) REVERT: N 206 ILE cc_start: 0.9169 (OUTLIER) cc_final: 0.8952 (mp) outliers start: 16 outliers final: 8 residues processed: 218 average time/residue: 0.7381 time to fit residues: 173.0959 Evaluate side-chains 225 residues out of total 1021 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 209 time to evaluate : 0.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 77 LYS Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain E residue 76 GLN Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 168 SER Chi-restraints excluded: chain N residue 25 GLN Chi-restraints excluded: chain N residue 33 LEU Chi-restraints excluded: chain N residue 45 LYS Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 87 optimal weight: 10.0000 chunk 3 optimal weight: 0.5980 chunk 116 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 114 optimal weight: 10.0000 chunk 132 optimal weight: 2.9990 chunk 72 optimal weight: 20.0000 chunk 41 optimal weight: 0.8980 chunk 20 optimal weight: 0.0870 chunk 107 optimal weight: 7.9990 chunk 42 optimal weight: 0.9990 overall best weight: 1.1162 ------------------------------------------------------------------------------- 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 = 0.3674 r_free = 0.3674 target = 0.112868 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.071301 restraints weight = 25693.034| |-----------------------------------------------------------------------------| r_work (start): 0.2893 rms_B_bonded: 1.81 r_work: 0.2704 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.2564 rms_B_bonded: 4.75 restraints_weight: 0.2500 r_work (final): 0.2564 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 16371 Z= 0.159 Angle : 0.566 10.107 23384 Z= 0.329 Chirality : 0.035 0.154 2633 Planarity : 0.004 0.052 1931 Dihedral : 29.440 179.266 4560 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 1.77 % Allowed : 24.90 % Favored : 73.33 % 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: 1.92 (0.26), residues: 1175 helix: 2.77 (0.22), residues: 548 sheet: 0.83 (0.37), residues: 222 loop : -0.60 (0.32), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG M 176 TYR 0.012 0.001 TYR N 72 PHE 0.008 0.001 PHE E 67 TRP 0.010 0.001 TRP M 199 HIS 0.003 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00356 (16367) covalent geometry : angle 0.56588 (23376) SS BOND : bond 0.00323 ( 4) SS BOND : angle 0.78172 ( 8) hydrogen bonds : bond 0.04002 ( 856) hydrogen bonds : angle 3.15473 ( 2156) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6149.93 seconds wall clock time: 104 minutes 54.93 seconds (6294.93 seconds total)