Starting phenix.real_space_refine on Thu Sep 18 04:29:25 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.cif Found real_map, /net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9dby_46728/09_2025/9dby_46728.map" } resolution = 2.8 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= 0.008 sd= 0.052 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: 6 Type Number sf(0) Gaussians Zn 5 6.06 5 P 296 5.49 5 S 35 5.16 5 C 8103 2.51 5 N 2666 2.21 5 O 3263 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 35 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 14368 Number of models: 1 Model: "" Number of chains: 17 Chain: "A" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 801 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 4, 'TRANS': 93} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 658 Classifications: {'peptide': 83} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 81} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 811 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 101} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 12 Chain: "D" Number of atoms: 718 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 718 Classifications: {'peptide': 93} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 90} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "E" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 779 Classifications: {'peptide': 95} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 3, '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: "F" Number of atoms: 668 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 668 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 83} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'HIS:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "G" Number of atoms: 821 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 821 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: 726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 726 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 2, 'TRANS': 90} Chain: "I" Number of atoms: 3054 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 3054 Classifications: {'DNA': 148} Link IDs: {'rna3p': 147} Chain: "J" Number of atoms: 3014 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 3014 Classifications: {'DNA': 148} Link IDs: {'rna3p': 147} Chain: "K" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 774 Classifications: {'peptide': 102} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 5, 'TRANS': 96} Unresolved non-hydrogen bonds: 61 Unresolved non-hydrogen angles: 68 Unresolved non-hydrogen dihedrals: 54 Planarities with less than four sites: {'ARG:plan': 4, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 31 Chain: "L" Number of atoms: 766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 766 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 7, 'TRANS': 93} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 44 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "M" Number of atoms: 312 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 312 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 1, 'TRANS': 40} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 2, 'ASN:plan1': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "N" Number of atoms: 461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 461 Classifications: {'peptide': 74} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 3, 'TRANS': 70} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 136 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 113 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 3, 'PHE:plan': 2, 'GLU:plan': 6, 'ASN:plan1': 2, 'ASP:plan': 3, 'ARG:plan': 2, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 80 Chain: "K" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 12177 SG CYS K 18 44.857 30.580 26.339 1.00145.64 S ATOM 12198 SG CYS K 21 45.062 28.682 23.183 1.00156.22 S ATOM 12336 SG CYS K 39 48.050 28.903 25.456 1.00151.87 S ATOM 12358 SG CYS K 42 46.963 31.939 23.256 1.00142.44 S ATOM 12295 SG CYS K 34 44.556 39.992 36.127 1.00132.24 S ATOM 12439 SG CYS K 53 42.704 39.676 32.791 1.00134.96 S ATOM 12460 SG CYS K 56 40.745 40.482 35.983 1.00131.92 S ATOM 13093 SG CYS L 51 53.439 25.162 52.648 1.00155.30 S ATOM 13114 SG CYS L 54 52.143 22.750 54.897 1.00157.82 S ATOM 13255 SG CYS L 72 49.628 25.167 53.402 1.00134.45 S ATOM 13274 SG CYS L 75 52.103 26.347 56.132 1.00132.62 S ATOM 13209 SG CYS L 67 58.703 34.972 44.952 1.00120.44 S ATOM 13363 SG CYS L 87 59.811 32.804 47.899 1.00132.41 S ATOM 13383 SG CYS L 90 62.338 33.718 45.169 1.00128.23 S ATOM 13638 SG CYS M 27 82.978 95.202 65.944 1.00146.07 S ATOM 13657 SG CYS M 30 86.649 95.173 67.082 1.00146.70 S ATOM 13741 SG CYS M 41 85.854 95.649 63.506 1.00145.31 S ATOM 13761 SG CYS M 44 85.287 92.274 64.927 1.00149.57 S Time building chain proxies: 3.52, per 1000 atoms: 0.24 Number of scatterers: 14368 At special positions: 0 Unit cell: (124.499, 119.086, 119.086, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 5 29.99 S 35 16.00 P 296 15.00 O 3263 8.00 N 2666 7.00 C 8103 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: 0.93 Conformation dependent library (CDL) restraints added in 447.2 milliseconds Enol-peptide restraints added in 715.3 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN K 401 " pdb="ZN ZN K 401 " - pdb=" SG CYS K 21 " pdb="ZN ZN K 401 " - pdb=" SG CYS K 39 " pdb="ZN ZN K 401 " - pdb=" SG CYS K 18 " pdb="ZN ZN K 401 " - pdb=" SG CYS K 42 " pdb=" ZN K 402 " pdb="ZN ZN K 402 " - pdb=" ND1 HIS K 36 " pdb="ZN ZN K 402 " - pdb=" SG CYS K 34 " pdb="ZN ZN K 402 " - pdb=" SG CYS K 56 " pdb="ZN ZN K 402 " - pdb=" SG CYS K 53 " pdb=" ZN L 401 " pdb="ZN ZN L 401 " - pdb=" SG CYS L 54 " pdb="ZN ZN L 401 " - pdb=" SG CYS L 51 " pdb="ZN ZN L 401 " - pdb=" SG CYS L 72 " pdb="ZN ZN L 401 " - pdb=" SG CYS L 75 " pdb=" ZN L 402 " pdb="ZN ZN L 402 " - pdb=" ND1 HIS L 69 " pdb="ZN ZN L 402 " - pdb=" SG CYS L 87 " pdb="ZN ZN L 402 " - pdb=" SG CYS L 67 " pdb="ZN ZN L 402 " - pdb=" SG CYS L 90 " pdb=" ZN M 301 " pdb="ZN ZN M 301 " - pdb=" SG CYS M 41 " pdb="ZN ZN M 301 " - pdb=" SG CYS M 30 " pdb="ZN ZN M 301 " - pdb=" SG CYS M 44 " pdb="ZN ZN M 301 " - pdb=" SG CYS M 27 " Number of angles added : 24 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2046 Finding SS restraints... Secondary structure from input PDB file: 45 helices and 15 sheets defined 59.1% alpha, 5.7% beta 148 base pairs and 264 stacking pairs defined. Time for finding SS restraints: 2.37 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 Processing helix chain 'A' and resid 63 through 76 Processing helix chain 'A' and resid 85 through 114 Processing helix chain 'A' and resid 120 through 132 Processing helix chain 'B' and resid 30 through 42 Processing helix chain 'B' and resid 49 through 76 Processing helix chain 'B' and resid 82 through 94 Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 37 Processing helix chain 'C' and resid 46 through 73 removed outlier: 3.687A pdb=" N TYR C 50 " --> pdb=" O GLY C 46 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 89 Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'C' and resid 112 through 116 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 Processing helix chain 'E' and resid 44 through 57 Processing helix chain 'E' and resid 63 through 76 Processing helix chain 'E' and resid 85 through 114 Processing helix chain 'E' and resid 120 through 132 removed outlier: 3.706A pdb=" N ILE E 124 " --> pdb=" O MET E 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 42 Processing helix chain 'F' and resid 49 through 76 Processing helix chain 'F' and resid 82 through 93 Processing helix chain 'G' and resid 16 through 21 Processing helix chain 'G' and resid 26 through 37 Processing helix chain 'G' and resid 46 through 73 Processing helix chain 'G' and resid 79 through 90 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 121 Processing helix chain 'K' and resid 9 through 13 Processing helix chain 'K' and resid 40 through 48 removed outlier: 3.653A pdb=" N GLU K 48 " --> pdb=" O VAL K 44 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 67 Processing helix chain 'K' and resid 72 through 83 Processing helix chain 'K' and resid 85 through 99 Processing helix chain 'L' and resid 45 through 50 Processing helix chain 'L' and resid 73 through 83 Processing helix chain 'L' and resid 96 through 98 No H-bonds generated for 'chain 'L' and resid 96 through 98' Processing helix chain 'L' and resid 103 through 114 Processing helix chain 'N' and resid 22 through 35 Processing helix chain 'N' and resid 37 through 39 No H-bonds generated for 'chain 'N' and resid 37 through 39' Processing helix chain 'N' and resid 55 through 60 removed outlier: 3.710A pdb=" N TYR N 59 " --> pdb=" O THR N 55 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.862A 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 97 through 98 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.266A 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 101 through 102 removed outlier: 6.866A pdb=" N THR C 101 " --> pdb=" O TYR F 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 6.735A 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: 7.354A 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 'K' and resid 5 through 8 Processing sheet with id=AB3, first strand: chain 'K' and resid 36 through 39 Processing sheet with id=AB4, first strand: chain 'L' and resid 70 through 72 Processing sheet with id=AB5, first strand: chain 'M' and resid 25 through 26 Processing sheet with id=AB6, first strand: chain 'N' and resid 12 through 16 removed outlier: 7.709A pdb=" N GLN N 2 " --> pdb=" O SER N 65 " (cutoff:3.500A) removed outlier: 8.794A pdb=" N LEU N 67 " --> pdb=" O GLN N 2 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N PHE N 4 " --> pdb=" O LEU N 67 " (cutoff:3.500A) removed outlier: 7.332A pdb=" N LEU N 69 " --> pdb=" O PHE N 4 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LYS N 6 " --> pdb=" O LEU N 69 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N LEU N 71 " --> pdb=" O LYS N 6 " (cutoff:3.500A) 490 hydrogen bonds defined for protein. 1449 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 379 hydrogen bonds 758 hydrogen bond angles 0 basepair planarities 148 basepair parallelities 264 stacking parallelities Total time for adding SS restraints: 2.73 Time building geometry restraints manager: 1.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3424 1.34 - 1.46: 4344 1.46 - 1.58: 6811 1.58 - 1.70: 590 1.70 - 1.82: 49 Bond restraints: 15218 Sorted by residual: bond pdb=" N ILE K 26 " pdb=" CA ILE K 26 " ideal model delta sigma weight residual 1.458 1.495 -0.036 1.17e-02 7.31e+03 9.59e+00 bond pdb=" N ILE C 62 " pdb=" CA ILE C 62 " ideal model delta sigma weight residual 1.461 1.496 -0.035 1.17e-02 7.31e+03 8.70e+00 bond pdb=" N VAL F 21 " pdb=" CA VAL F 21 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.29e-02 6.01e+03 8.21e+00 bond pdb=" N VAL B 21 " pdb=" CA VAL B 21 " ideal model delta sigma weight residual 1.461 1.496 -0.035 1.24e-02 6.50e+03 7.97e+00 bond pdb=" N ILE F 26 " pdb=" CA ILE F 26 " ideal model delta sigma weight residual 1.459 1.494 -0.034 1.30e-02 5.92e+03 6.98e+00 ... (remaining 15213 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.17: 21477 2.17 - 4.33: 347 4.33 - 6.50: 38 6.50 - 8.67: 6 8.67 - 10.83: 1 Bond angle restraints: 21869 Sorted by residual: angle pdb=" N GLN B 27 " pdb=" CA GLN B 27 " pdb=" C GLN B 27 " ideal model delta sigma weight residual 114.64 103.81 10.83 1.52e+00 4.33e-01 5.08e+01 angle pdb=" N ASN G 73 " pdb=" CA ASN G 73 " pdb=" C ASN G 73 " ideal model delta sigma weight residual 113.28 107.16 6.12 1.22e+00 6.72e-01 2.52e+01 angle pdb=" N LYS C 74 " pdb=" CA LYS C 74 " pdb=" C LYS C 74 " ideal model delta sigma weight residual 112.58 107.97 4.61 1.22e+00 6.72e-01 1.43e+01 angle pdb=" N ASN F 25 " pdb=" CA ASN F 25 " pdb=" C ASN F 25 " ideal model delta sigma weight residual 113.23 108.64 4.59 1.24e+00 6.50e-01 1.37e+01 angle pdb=" N ASN C 73 " pdb=" CA ASN C 73 " pdb=" C ASN C 73 " ideal model delta sigma weight residual 113.19 108.87 4.32 1.19e+00 7.06e-01 1.32e+01 ... (remaining 21864 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.53: 6381 26.53 - 53.07: 1695 53.07 - 79.60: 317 79.60 - 106.14: 2 106.14 - 132.67: 2 Dihedral angle restraints: 8397 sinusoidal: 5245 harmonic: 3152 Sorted by residual: dihedral pdb=" CA ILE B 26 " pdb=" C ILE B 26 " pdb=" N GLN B 27 " pdb=" CA GLN B 27 " ideal model delta harmonic sigma weight residual 180.00 160.27 19.73 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA PRO H 100 " pdb=" C PRO H 100 " pdb=" N GLY H 101 " pdb=" CA GLY H 101 " ideal model delta harmonic sigma weight residual 180.00 161.25 18.75 0 5.00e+00 4.00e-02 1.41e+01 dihedral pdb=" C4' DC I 36 " pdb=" C3' DC I 36 " pdb=" O3' DC I 36 " pdb=" P DT I 37 " ideal model delta sinusoidal sigma weight residual 220.00 87.33 132.67 1 3.50e+01 8.16e-04 1.31e+01 ... (remaining 8394 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.109: 2496 0.109 - 0.218: 32 0.218 - 0.327: 1 0.327 - 0.436: 0 0.436 - 0.545: 6 Chirality restraints: 2535 Sorted by residual: chirality pdb=" P DT I 35 " pdb=" OP1 DT I 35 " pdb=" OP2 DT I 35 " pdb=" O5' DT I 35 " both_signs ideal model delta sigma weight residual True 2.35 -2.89 -0.55 2.00e-01 2.50e+01 7.43e+00 chirality pdb=" P DA J 151 " pdb=" OP1 DA J 151 " pdb=" OP2 DA J 151 " pdb=" O5' DA J 151 " both_signs ideal model delta sigma weight residual True 2.35 -2.87 -0.53 2.00e-01 2.50e+01 6.92e+00 chirality pdb=" P DT I 37 " pdb=" OP1 DT I 37 " pdb=" OP2 DT I 37 " pdb=" O5' DT I 37 " both_signs ideal model delta sigma weight residual True 2.35 -2.87 -0.52 2.00e-01 2.50e+01 6.87e+00 ... (remaining 2532 not shown) Planarity restraints: 1744 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D 99 " 0.034 5.00e-02 4.00e+02 5.17e-02 4.28e+00 pdb=" N PRO D 100 " -0.089 5.00e-02 4.00e+02 pdb=" CA PRO D 100 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO D 100 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU H 99 " -0.033 5.00e-02 4.00e+02 5.05e-02 4.08e+00 pdb=" N PRO H 100 " 0.087 5.00e-02 4.00e+02 pdb=" CA PRO H 100 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO H 100 " -0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL K 83 " 0.032 5.00e-02 4.00e+02 4.87e-02 3.79e+00 pdb=" N PRO K 84 " -0.084 5.00e-02 4.00e+02 pdb=" CA PRO K 84 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO K 84 " 0.027 5.00e-02 4.00e+02 ... (remaining 1741 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 2456 2.78 - 3.31: 12479 3.31 - 3.84: 26673 3.84 - 4.37: 31022 4.37 - 4.90: 45681 Nonbonded interactions: 118311 Sorted by model distance: nonbonded pdb=" O LEU L 80 " pdb=" NZ LYS L 85 " model vdw 2.249 3.120 nonbonded pdb=" OG1 THR D 87 " pdb=" OE1 GLU D 90 " model vdw 2.284 3.040 nonbonded pdb=" N GLN L 25 " pdb=" OE1 GLN L 25 " model vdw 2.291 3.120 nonbonded pdb=" O GLU N 16 " pdb=" NZ LYS N 29 " model vdw 2.334 3.120 nonbonded pdb=" OH TYR B 98 " pdb=" OD2 ASP H 65 " model vdw 2.337 3.040 ... (remaining 118306 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 40 through 134) selection = chain 'E' } ncs_group { reference = chain 'B' selection = (chain 'F' and resid 19 through 101) } ncs_group { reference = (chain 'C' and (resid 12 through 73 or (resid 74 and (name N or name CA or name \ C or name O or name CB )) or resid 75 through 118)) selection = (chain 'G' and ((resid 12 through 14 and (name N or name CA or name C or name O \ or name CB )) or resid 15 through 35 or (resid 36 and (name N or name CA or name \ C or name O or name CB )) or resid 37 through 117 or resid 119)) } ncs_group { reference = chain 'D' selection = (chain 'H' and (resid 29 through 30 or (resid 31 and (name N or name CA or name \ C or name O or name CB )) or resid 32 through 53 or (resid 54 through 55 and (na \ me N or name CA or name C or name O or name CB )) or resid 56 through 121)) } 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: 1.470 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.000 Extract box with map and model: 0.280 Check model and map are aligned: 0.050 Set scattering table: 0.070 Process input model: 18.200 Find NCS groups from input model: 0.160 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:7.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7389 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 15238 Z= 0.219 Angle : 0.667 10.831 21893 Z= 0.407 Chirality : 0.045 0.545 2535 Planarity : 0.005 0.056 1744 Dihedral : 26.421 132.669 6351 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 0.23 % Allowed : 16.65 % Favored : 83.12 % 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: 2.14 (0.26), residues: 1057 helix: 2.53 (0.22), residues: 613 sheet: 1.95 (0.99), residues: 26 loop : -0.32 (0.28), residues: 418 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 129 TYR 0.009 0.001 TYR L 114 PHE 0.014 0.001 PHE M 32 TRP 0.006 0.001 TRP M 25 HIS 0.002 0.001 HIS D 46 Details of bonding type rmsd covalent geometry : bond 0.00411 (15218) covalent geometry : angle 0.65749 (21869) hydrogen bonds : bond 0.06965 ( 869) hydrogen bonds : angle 3.45656 ( 2207) metal coordination : bond 0.00585 ( 20) metal coordination : angle 3.53762 ( 24) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 316 time to evaluate : 0.409 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 24 ASP cc_start: 0.7256 (t0) cc_final: 0.6843 (t0) REVERT: H 73 GLU cc_start: 0.6836 (tp30) cc_final: 0.6495 (tp30) REVERT: L 50 MET cc_start: 0.5528 (mmp) cc_final: 0.4848 (mmt) outliers start: 2 outliers final: 1 residues processed: 316 average time/residue: 0.7051 time to fit residues: 241.3236 Evaluate side-chains 196 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 195 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 93 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 98 optimal weight: 5.9990 chunk 107 optimal weight: 20.0000 chunk 10 optimal weight: 0.9980 chunk 66 optimal weight: 1.9990 chunk 130 optimal weight: 50.0000 chunk 124 optimal weight: 7.9990 chunk 103 optimal weight: 40.0000 chunk 77 optimal weight: 5.9990 chunk 122 optimal weight: 6.9990 chunk 91 optimal weight: 5.9990 chunk 55 optimal weight: 4.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 76 GLN ** F 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 76 GLN K 89 ASN L 29 GLN ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.071178 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.2974 r_free = 0.2974 target = 0.044033 restraints weight = 70022.678| |-----------------------------------------------------------------------------| r_work (start): 0.2826 rms_B_bonded: 3.76 r_work (final): 0.2826 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8823 moved from start: 0.6063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.079 15238 Z= 0.319 Angle : 0.742 10.574 21893 Z= 0.426 Chirality : 0.044 0.230 2535 Planarity : 0.006 0.066 1744 Dihedral : 28.836 120.727 4422 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 5.86 % Allowed : 23.68 % Favored : 70.46 % 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: 1057 helix: 1.84 (0.21), residues: 611 sheet: 1.56 (0.91), residues: 25 loop : -0.53 (0.28), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG K 93 TYR 0.030 0.003 TYR D 80 PHE 0.020 0.002 PHE K 87 TRP 0.005 0.001 TRP M 25 HIS 0.006 0.001 HIS H 106 Details of bonding type rmsd covalent geometry : bond 0.00713 (15218) covalent geometry : angle 0.73318 (21869) hydrogen bonds : bond 0.07012 ( 869) hydrogen bonds : angle 3.73004 ( 2207) metal coordination : bond 0.02133 ( 20) metal coordination : angle 3.46371 ( 24) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 176 time to evaluate : 0.412 Fit side-chains revert: symmetry clash REVERT: A 94 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8113 (mp0) REVERT: C 95 LYS cc_start: 0.9513 (tppp) cc_final: 0.9290 (mtpp) REVERT: D 102 GLU cc_start: 0.8811 (mp0) cc_final: 0.8474 (mm-30) REVERT: E 50 GLU cc_start: 0.9051 (OUTLIER) cc_final: 0.8819 (mt-10) REVERT: E 120 MET cc_start: 0.8932 (OUTLIER) cc_final: 0.8700 (mtt) REVERT: G 41 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8200 (tm-30) REVERT: G 64 GLU cc_start: 0.8930 (tp30) cc_final: 0.8563 (tp30) REVERT: G 73 ASN cc_start: 0.8363 (t0) cc_final: 0.8162 (t0) REVERT: G 90 ASP cc_start: 0.8522 (t70) cc_final: 0.8208 (t0) REVERT: H 68 GLU cc_start: 0.8525 (tp30) cc_final: 0.8218 (tp30) REVERT: H 80 TYR cc_start: 0.8629 (m-10) cc_final: 0.8206 (m-10) REVERT: L 50 MET cc_start: 0.7107 (mmp) cc_final: 0.6412 (mmt) REVERT: L 64 THR cc_start: 0.6064 (p) cc_final: 0.5778 (t) REVERT: L 85 LYS cc_start: 0.4957 (OUTLIER) cc_final: 0.4742 (mppt) REVERT: M 32 PHE cc_start: 0.8558 (t80) cc_final: 0.8245 (t80) outliers start: 50 outliers final: 11 residues processed: 202 average time/residue: 0.7965 time to fit residues: 172.7317 Evaluate side-chains 158 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 143 time to evaluate : 0.721 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 94 GLU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 48 ASP Chi-restraints excluded: chain D residue 66 VAL Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain E residue 50 GLU Chi-restraints excluded: chain E residue 120 MET Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain L residue 85 LYS Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain M residue 52 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 119 optimal weight: 5.9990 chunk 24 optimal weight: 5.9990 chunk 115 optimal weight: 9.9990 chunk 121 optimal weight: 20.0000 chunk 12 optimal weight: 0.9980 chunk 4 optimal weight: 3.9990 chunk 35 optimal weight: 0.9990 chunk 105 optimal weight: 30.0000 chunk 45 optimal weight: 0.0370 chunk 28 optimal weight: 0.8980 chunk 0 optimal weight: 10.0000 overall best weight: 1.3862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN C 24 GLN D 44 GLN E 93 GLN K 2 HIS K 59 GLN ** K 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 89 ASN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.071809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.044921 restraints weight = 70130.884| |-----------------------------------------------------------------------------| r_work (start): 0.2851 rms_B_bonded: 3.71 r_work (final): 0.2851 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8797 moved from start: 0.6289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 15238 Z= 0.163 Angle : 0.594 8.327 21893 Z= 0.342 Chirality : 0.035 0.153 2535 Planarity : 0.005 0.042 1744 Dihedral : 28.763 114.574 4419 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 3.40 % Allowed : 26.38 % Favored : 70.22 % 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: 2.01 (0.26), residues: 1057 helix: 2.37 (0.21), residues: 620 sheet: 2.28 (0.96), residues: 25 loop : -0.37 (0.29), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG K 93 TYR 0.016 0.001 TYR K 52 PHE 0.013 0.001 PHE M 32 TRP 0.015 0.002 TRP M 25 HIS 0.011 0.001 HIS L 69 Details of bonding type rmsd covalent geometry : bond 0.00352 (15218) covalent geometry : angle 0.58605 (21869) hydrogen bonds : bond 0.04361 ( 869) hydrogen bonds : angle 3.13303 ( 2207) metal coordination : bond 0.00903 ( 20) metal coordination : angle 3.04517 ( 24) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 162 time to evaluate : 0.415 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 95 LYS cc_start: 0.9533 (tppp) cc_final: 0.9313 (mtpp) REVERT: E 97 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8539 (mp0) REVERT: E 120 MET cc_start: 0.8869 (OUTLIER) cc_final: 0.8630 (mtt) REVERT: F 84 MET cc_start: 0.8658 (mmm) cc_final: 0.8439 (mmm) REVERT: G 41 GLU cc_start: 0.8506 (tm-30) cc_final: 0.8102 (tm-30) REVERT: G 90 ASP cc_start: 0.8416 (t70) cc_final: 0.8012 (t0) REVERT: G 92 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8729 (mt-10) REVERT: H 68 GLU cc_start: 0.8557 (tp30) cc_final: 0.8201 (tp30) REVERT: H 90 GLU cc_start: 0.8804 (mp0) cc_final: 0.8553 (mp0) REVERT: K 59 GLN cc_start: 0.8327 (OUTLIER) cc_final: 0.8090 (tm-30) REVERT: L 50 MET cc_start: 0.6724 (mmp) cc_final: 0.6015 (mmt) REVERT: M 32 PHE cc_start: 0.8499 (t80) cc_final: 0.8206 (t80) outliers start: 29 outliers final: 7 residues processed: 175 average time/residue: 0.7603 time to fit residues: 143.4971 Evaluate side-chains 159 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 150 time to evaluate : 0.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 94 GLU Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 90 ASP Chi-restraints excluded: chain E residue 120 MET Chi-restraints excluded: chain K residue 59 GLN Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 52 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 96 optimal weight: 5.9990 chunk 98 optimal weight: 7.9990 chunk 43 optimal weight: 2.9990 chunk 58 optimal weight: 5.9990 chunk 7 optimal weight: 0.9990 chunk 103 optimal weight: 0.7980 chunk 25 optimal weight: 0.9990 chunk 113 optimal weight: 6.9990 chunk 47 optimal weight: 4.9990 chunk 87 optimal weight: 10.0000 chunk 1 optimal weight: 1.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 44 GLN ** K 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.071422 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 79)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.044542 restraints weight = 69586.411| |-----------------------------------------------------------------------------| r_work (start): 0.2839 rms_B_bonded: 3.66 r_work (final): 0.2839 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8811 moved from start: 0.6530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 15238 Z= 0.169 Angle : 0.588 14.722 21893 Z= 0.336 Chirality : 0.036 0.255 2535 Planarity : 0.004 0.048 1744 Dihedral : 28.676 107.091 4419 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.99 % Allowed : 27.55 % Favored : 70.46 % 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: 2.20 (0.26), residues: 1057 helix: 2.54 (0.21), residues: 614 sheet: 2.69 (0.99), residues: 25 loop : -0.28 (0.29), residues: 418 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG M 33 TYR 0.013 0.001 TYR D 39 PHE 0.009 0.001 PHE M 32 TRP 0.010 0.001 TRP M 25 HIS 0.007 0.001 HIS L 69 Details of bonding type rmsd covalent geometry : bond 0.00371 (15218) covalent geometry : angle 0.57398 (21869) hydrogen bonds : bond 0.04387 ( 869) hydrogen bonds : angle 3.08938 ( 2207) metal coordination : bond 0.01427 ( 20) metal coordination : angle 3.89497 ( 24) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 157 time to evaluate : 0.398 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 91 GLU cc_start: 0.8723 (tp30) cc_final: 0.8393 (tm-30) REVERT: C 95 LYS cc_start: 0.9564 (tppp) cc_final: 0.9240 (mtpp) REVERT: D 102 GLU cc_start: 0.8727 (mp0) cc_final: 0.8376 (mm-30) REVERT: E 59 GLU cc_start: 0.8043 (pm20) cc_final: 0.7675 (pm20) REVERT: E 120 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.8591 (mtt) REVERT: G 64 GLU cc_start: 0.8907 (OUTLIER) cc_final: 0.8675 (tt0) REVERT: G 90 ASP cc_start: 0.8438 (t70) cc_final: 0.7974 (t0) REVERT: H 68 GLU cc_start: 0.8564 (tp30) cc_final: 0.8215 (tp30) REVERT: H 90 GLU cc_start: 0.8809 (mp0) cc_final: 0.8451 (mp0) REVERT: K 59 GLN cc_start: 0.8476 (tm-30) cc_final: 0.8237 (tm-30) REVERT: L 50 MET cc_start: 0.6687 (mmp) cc_final: 0.5903 (mmt) REVERT: M 32 PHE cc_start: 0.8644 (t80) cc_final: 0.8380 (t80) outliers start: 17 outliers final: 10 residues processed: 165 average time/residue: 0.7552 time to fit residues: 134.2909 Evaluate side-chains 160 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 148 time to evaluate : 0.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 62 ILE Chi-restraints excluded: chain D residue 48 ASP Chi-restraints excluded: chain E residue 120 MET Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain K residue 43 ILE Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 52 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 125 optimal weight: 40.0000 chunk 73 optimal weight: 8.9990 chunk 76 optimal weight: 5.9990 chunk 54 optimal weight: 2.9990 chunk 17 optimal weight: 5.9990 chunk 15 optimal weight: 0.7980 chunk 25 optimal weight: 2.9990 chunk 42 optimal weight: 0.9990 chunk 81 optimal weight: 5.9990 chunk 30 optimal weight: 2.9990 chunk 65 optimal weight: 6.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 44 GLN H 46 HIS ** K 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.070641 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.2959 r_free = 0.2959 target = 0.043669 restraints weight = 69426.466| |-----------------------------------------------------------------------------| r_work (start): 0.2808 rms_B_bonded: 3.79 r_work (final): 0.2808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8848 moved from start: 0.6886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 15238 Z= 0.193 Angle : 0.589 11.283 21893 Z= 0.338 Chirality : 0.036 0.246 2535 Planarity : 0.004 0.041 1744 Dihedral : 28.658 102.409 4419 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 1.99 % Allowed : 27.08 % Favored : 70.93 % 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: 2.23 (0.26), residues: 1057 helix: 2.58 (0.21), residues: 613 sheet: 2.83 (1.02), residues: 25 loop : -0.29 (0.29), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG M 33 TYR 0.013 0.001 TYR D 39 PHE 0.007 0.001 PHE M 32 TRP 0.007 0.001 TRP M 25 HIS 0.006 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00429 (15218) covalent geometry : angle 0.57866 (21869) hydrogen bonds : bond 0.04630 ( 869) hydrogen bonds : angle 3.11510 ( 2207) metal coordination : bond 0.01277 ( 20) metal coordination : angle 3.31809 ( 24) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 152 time to evaluate : 0.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 91 GLU cc_start: 0.8838 (tp30) cc_final: 0.8579 (tp30) REVERT: C 95 LYS cc_start: 0.9571 (tppp) cc_final: 0.9355 (mtpp) REVERT: D 76 ARG cc_start: 0.9253 (OUTLIER) cc_final: 0.8978 (ttm-80) REVERT: D 102 GLU cc_start: 0.8719 (mp0) cc_final: 0.8395 (mm-30) REVERT: E 59 GLU cc_start: 0.8188 (pm20) cc_final: 0.7836 (pm20) REVERT: E 120 MET cc_start: 0.8943 (OUTLIER) cc_final: 0.8681 (mtt) REVERT: G 64 GLU cc_start: 0.8962 (tt0) cc_final: 0.8708 (tt0) REVERT: G 90 ASP cc_start: 0.8479 (t70) cc_final: 0.7974 (t0) REVERT: H 31 LYS cc_start: 0.8912 (pmmt) cc_final: 0.8634 (pmtt) REVERT: H 68 GLU cc_start: 0.8583 (tp30) cc_final: 0.8267 (tp30) REVERT: H 90 GLU cc_start: 0.8875 (mp0) cc_final: 0.8501 (mp0) REVERT: L 50 MET cc_start: 0.6764 (mmp) cc_final: 0.6038 (mmt) REVERT: M 32 PHE cc_start: 0.8598 (t80) cc_final: 0.8346 (t80) outliers start: 17 outliers final: 5 residues processed: 161 average time/residue: 0.7373 time to fit residues: 127.3526 Evaluate side-chains 152 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 145 time to evaluate : 0.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain D residue 76 ARG Chi-restraints excluded: chain E residue 120 MET Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 32 optimal weight: 0.9990 chunk 123 optimal weight: 0.0270 chunk 90 optimal weight: 5.9990 chunk 98 optimal weight: 7.9990 chunk 119 optimal weight: 0.9980 chunk 79 optimal weight: 5.9990 chunk 125 optimal weight: 2.9990 chunk 16 optimal weight: 5.9990 chunk 65 optimal weight: 0.9990 chunk 10 optimal weight: 3.9990 chunk 17 optimal weight: 2.9990 overall best weight: 1.2044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 73 ASN K 76 GLN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 31 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3660 r_free = 0.3660 target = 0.071237 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.2997 r_free = 0.2997 target = 0.044617 restraints weight = 69456.570| |-----------------------------------------------------------------------------| r_work (start): 0.2847 rms_B_bonded: 3.72 r_work (final): 0.2847 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8819 moved from start: 0.7117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 15238 Z= 0.153 Angle : 0.568 10.241 21893 Z= 0.328 Chirality : 0.035 0.265 2535 Planarity : 0.004 0.041 1744 Dihedral : 28.461 97.135 4419 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 1.99 % Allowed : 27.78 % Favored : 70.22 % 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: 2.35 (0.26), residues: 1057 helix: 2.66 (0.21), residues: 616 sheet: 2.98 (1.06), residues: 25 loop : -0.25 (0.29), residues: 416 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG M 33 TYR 0.011 0.001 TYR K 80 PHE 0.014 0.001 PHE K 97 TRP 0.013 0.002 TRP M 25 HIS 0.005 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00330 (15218) covalent geometry : angle 0.56238 (21869) hydrogen bonds : bond 0.03865 ( 869) hydrogen bonds : angle 2.93780 ( 2207) metal coordination : bond 0.01055 ( 20) metal coordination : angle 2.54474 ( 24) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 163 time to evaluate : 0.413 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 91 GLU cc_start: 0.8819 (tp30) cc_final: 0.8551 (tp30) REVERT: D 65 ASP cc_start: 0.9227 (t0) cc_final: 0.9019 (t0) REVERT: D 102 GLU cc_start: 0.8633 (mp0) cc_final: 0.8311 (mm-30) REVERT: E 59 GLU cc_start: 0.8248 (pm20) cc_final: 0.7876 (pm20) REVERT: G 64 GLU cc_start: 0.8968 (tt0) cc_final: 0.8704 (tt0) REVERT: G 90 ASP cc_start: 0.8459 (t70) cc_final: 0.8035 (t0) REVERT: H 68 GLU cc_start: 0.8578 (tp30) cc_final: 0.8250 (tp30) REVERT: H 90 GLU cc_start: 0.8898 (mp0) cc_final: 0.8439 (mp0) REVERT: K 17 MET cc_start: 0.9503 (mmm) cc_final: 0.9080 (tpp) REVERT: K 24 TYR cc_start: 0.8815 (m-10) cc_final: 0.8288 (m-80) REVERT: K 43 ILE cc_start: 0.8697 (tp) cc_final: 0.8403 (mt) REVERT: M 32 PHE cc_start: 0.8683 (t80) cc_final: 0.8423 (t80) outliers start: 17 outliers final: 7 residues processed: 176 average time/residue: 0.7457 time to fit residues: 141.3728 Evaluate side-chains 153 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 146 time to evaluate : 0.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 90 ASP Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 60 optimal weight: 2.9990 chunk 57 optimal weight: 1.9990 chunk 93 optimal weight: 5.9990 chunk 10 optimal weight: 4.9990 chunk 120 optimal weight: 6.9990 chunk 113 optimal weight: 7.9990 chunk 29 optimal weight: 1.9990 chunk 19 optimal weight: 7.9990 chunk 95 optimal weight: 5.9990 chunk 72 optimal weight: 20.0000 chunk 117 optimal weight: 10.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.069148 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.2896 r_free = 0.2896 target = 0.041972 restraints weight = 68197.604| |-----------------------------------------------------------------------------| r_work (start): 0.2749 rms_B_bonded: 3.80 r_work (final): 0.2749 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8901 moved from start: 0.7561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 15238 Z= 0.273 Angle : 0.632 9.919 21893 Z= 0.360 Chirality : 0.039 0.233 2535 Planarity : 0.004 0.038 1744 Dihedral : 28.649 93.888 4419 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 2.34 % Allowed : 27.32 % Favored : 70.34 % 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: 2.12 (0.26), residues: 1057 helix: 2.50 (0.21), residues: 617 sheet: 3.01 (1.05), residues: 25 loop : -0.42 (0.29), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG M 33 TYR 0.015 0.002 TYR K 52 PHE 0.010 0.002 PHE D 67 TRP 0.007 0.002 TRP M 25 HIS 0.005 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00616 (15218) covalent geometry : angle 0.62121 (21869) hydrogen bonds : bond 0.05766 ( 869) hydrogen bonds : angle 3.34040 ( 2207) metal coordination : bond 0.01295 ( 20) metal coordination : angle 3.49361 ( 24) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 156 time to evaluate : 0.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 23 ARG cc_start: 0.8744 (pmt-80) cc_final: 0.8464 (pmt-80) REVERT: B 24 ASP cc_start: 0.8229 (t0) cc_final: 0.7526 (t0) REVERT: D 102 GLU cc_start: 0.8813 (mp0) cc_final: 0.8529 (mm-30) REVERT: E 59 GLU cc_start: 0.8491 (pm20) cc_final: 0.8102 (pm20) REVERT: E 97 GLU cc_start: 0.8667 (OUTLIER) cc_final: 0.7989 (mp0) REVERT: G 64 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8776 (tt0) REVERT: G 90 ASP cc_start: 0.8655 (t70) cc_final: 0.8147 (t0) REVERT: H 68 GLU cc_start: 0.8599 (tp30) cc_final: 0.8328 (tp30) REVERT: H 90 GLU cc_start: 0.8992 (mp0) cc_final: 0.8661 (mp0) REVERT: K 13 ASN cc_start: 0.9018 (OUTLIER) cc_final: 0.8141 (m110) REVERT: K 17 MET cc_start: 0.9465 (mmm) cc_final: 0.8926 (tpp) REVERT: K 24 TYR cc_start: 0.8801 (m-10) cc_final: 0.8352 (m-80) REVERT: L 63 THR cc_start: 0.7931 (m) cc_final: 0.7708 (p) outliers start: 20 outliers final: 8 residues processed: 169 average time/residue: 0.8434 time to fit residues: 152.4950 Evaluate side-chains 158 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 147 time to evaluate : 0.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 62 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain L residue 64 THR Chi-restraints excluded: chain L residue 105 ASN Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 101 optimal weight: 30.0000 chunk 47 optimal weight: 6.9990 chunk 90 optimal weight: 5.9990 chunk 50 optimal weight: 2.9990 chunk 63 optimal weight: 3.9990 chunk 91 optimal weight: 4.9990 chunk 46 optimal weight: 0.8980 chunk 40 optimal weight: 0.9980 chunk 80 optimal weight: 5.9990 chunk 73 optimal weight: 8.9990 chunk 33 optimal weight: 0.8980 overall best weight: 1.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN C 73 ASN E 125 GLN K 59 GLN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.069905 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.2940 r_free = 0.2940 target = 0.043033 restraints weight = 68496.056| |-----------------------------------------------------------------------------| r_work (start): 0.2791 rms_B_bonded: 3.71 r_work (final): 0.2791 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8866 moved from start: 0.7718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 15238 Z= 0.180 Angle : 0.613 11.354 21893 Z= 0.345 Chirality : 0.036 0.255 2535 Planarity : 0.005 0.091 1744 Dihedral : 28.524 89.308 4419 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 1.52 % Allowed : 29.07 % Favored : 69.40 % 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: 2.20 (0.26), residues: 1057 helix: 2.64 (0.21), residues: 615 sheet: 2.99 (1.06), residues: 25 loop : -0.49 (0.28), residues: 417 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG M 33 TYR 0.010 0.001 TYR K 46 PHE 0.007 0.001 PHE M 39 TRP 0.010 0.002 TRP M 25 HIS 0.005 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00399 (15218) covalent geometry : angle 0.60543 (21869) hydrogen bonds : bond 0.04430 ( 869) hydrogen bonds : angle 3.10915 ( 2207) metal coordination : bond 0.01028 ( 20) metal coordination : angle 2.99949 ( 24) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 163 time to evaluate : 0.409 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 102 GLU cc_start: 0.8722 (mp0) cc_final: 0.8443 (mm-30) REVERT: E 59 GLU cc_start: 0.8469 (pm20) cc_final: 0.8087 (pm20) REVERT: E 76 GLN cc_start: 0.8955 (tp40) cc_final: 0.8669 (tm-30) REVERT: E 97 GLU cc_start: 0.8642 (OUTLIER) cc_final: 0.7979 (mp0) REVERT: G 64 GLU cc_start: 0.9020 (tt0) cc_final: 0.8797 (tt0) REVERT: G 90 ASP cc_start: 0.8587 (t70) cc_final: 0.8059 (t0) REVERT: H 68 GLU cc_start: 0.8592 (tp30) cc_final: 0.8304 (tp30) REVERT: H 90 GLU cc_start: 0.8998 (mp0) cc_final: 0.8675 (mp0) REVERT: K 13 ASN cc_start: 0.8984 (OUTLIER) cc_final: 0.8351 (m-40) REVERT: K 17 MET cc_start: 0.9452 (mmm) cc_final: 0.8995 (tpp) REVERT: K 59 GLN cc_start: 0.8095 (OUTLIER) cc_final: 0.7839 (tm-30) REVERT: L 57 MET cc_start: 0.8550 (ppp) cc_final: 0.8156 (mpt) REVERT: L 85 LYS cc_start: 0.6072 (mppt) cc_final: 0.5847 (mmmt) REVERT: L 92 LYS cc_start: 0.7860 (mmmt) cc_final: 0.7507 (mtpt) outliers start: 13 outliers final: 6 residues processed: 170 average time/residue: 0.8024 time to fit residues: 146.5528 Evaluate side-chains 162 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 153 time to evaluate : 0.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 59 GLN Chi-restraints excluded: chain L residue 64 THR Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 25 optimal weight: 0.8980 chunk 1 optimal weight: 1.9990 chunk 127 optimal weight: 0.0770 chunk 12 optimal weight: 2.9990 chunk 55 optimal weight: 6.9990 chunk 45 optimal weight: 0.8980 chunk 43 optimal weight: 4.9990 chunk 81 optimal weight: 5.9990 chunk 112 optimal weight: 40.0000 chunk 130 optimal weight: 30.0000 chunk 31 optimal weight: 1.9990 overall best weight: 1.1742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN K 59 GLN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.070401 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.2968 r_free = 0.2968 target = 0.043709 restraints weight = 68852.101| |-----------------------------------------------------------------------------| r_work (start): 0.2819 rms_B_bonded: 3.88 r_work (final): 0.2819 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8855 moved from start: 0.7824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 15238 Z= 0.156 Angle : 0.618 11.920 21893 Z= 0.344 Chirality : 0.035 0.253 2535 Planarity : 0.004 0.047 1744 Dihedral : 28.443 81.725 4419 Min Nonbonded Distance : 2.509 Molprobity Statistics. All-atom Clashscore : 7.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 1.17 % Allowed : 29.78 % Favored : 69.05 % 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: 2.24 (0.26), residues: 1057 helix: 2.66 (0.21), residues: 620 sheet: 2.93 (1.06), residues: 25 loop : -0.50 (0.29), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG M 33 TYR 0.011 0.001 TYR D 39 PHE 0.020 0.001 PHE M 32 TRP 0.006 0.001 TRP M 25 HIS 0.005 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00344 (15218) covalent geometry : angle 0.61130 (21869) hydrogen bonds : bond 0.04049 ( 869) hydrogen bonds : angle 3.01943 ( 2207) metal coordination : bond 0.00891 ( 20) metal coordination : angle 2.73134 ( 24) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 162 time to evaluate : 0.421 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 102 GLU cc_start: 0.8649 (mp0) cc_final: 0.8331 (mm-30) REVERT: E 59 GLU cc_start: 0.8455 (pm20) cc_final: 0.8089 (pm20) REVERT: E 76 GLN cc_start: 0.8949 (tp40) cc_final: 0.8654 (tm-30) REVERT: E 97 GLU cc_start: 0.8659 (OUTLIER) cc_final: 0.8002 (mp0) REVERT: G 61 GLU cc_start: 0.8604 (tp30) cc_final: 0.8337 (tp30) REVERT: G 64 GLU cc_start: 0.9007 (tt0) cc_final: 0.8679 (tt0) REVERT: G 90 ASP cc_start: 0.8521 (t70) cc_final: 0.7970 (t0) REVERT: H 68 GLU cc_start: 0.8591 (tp30) cc_final: 0.8293 (tp30) REVERT: K 13 ASN cc_start: 0.9048 (OUTLIER) cc_final: 0.8415 (m-40) REVERT: K 17 MET cc_start: 0.9430 (mmm) cc_final: 0.9037 (tpp) REVERT: K 46 TYR cc_start: 0.8451 (t80) cc_final: 0.8028 (t80) REVERT: K 47 LEU cc_start: 0.8371 (pp) cc_final: 0.7968 (mp) REVERT: K 59 GLN cc_start: 0.8214 (OUTLIER) cc_final: 0.7934 (tm-30) REVERT: L 56 ASP cc_start: 0.7972 (t0) cc_final: 0.7766 (t70) REVERT: L 57 MET cc_start: 0.8337 (ppp) cc_final: 0.8013 (mpt) REVERT: L 85 LYS cc_start: 0.6052 (mppt) cc_final: 0.5834 (mmmt) REVERT: M 53 ARG cc_start: 0.8778 (mtm-85) cc_final: 0.8465 (mtp180) outliers start: 10 outliers final: 7 residues processed: 168 average time/residue: 0.8117 time to fit residues: 146.4511 Evaluate side-chains 165 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 155 time to evaluate : 0.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 90 ASP Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 59 GLN Chi-restraints excluded: chain L residue 64 THR Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 39 optimal weight: 1.9990 chunk 121 optimal weight: 5.9990 chunk 25 optimal weight: 2.9990 chunk 36 optimal weight: 0.9980 chunk 67 optimal weight: 0.9990 chunk 35 optimal weight: 0.9980 chunk 89 optimal weight: 6.9990 chunk 65 optimal weight: 6.9990 chunk 11 optimal weight: 0.7980 chunk 109 optimal weight: 7.9990 chunk 92 optimal weight: 5.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN K 59 GLN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.070487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.043856 restraints weight = 68590.495| |-----------------------------------------------------------------------------| r_work (start): 0.2827 rms_B_bonded: 3.78 r_work (final): 0.2827 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8845 moved from start: 0.7872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 15238 Z= 0.157 Angle : 0.624 11.394 21893 Z= 0.347 Chirality : 0.035 0.259 2535 Planarity : 0.004 0.036 1744 Dihedral : 28.410 79.908 4419 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 1.52 % Allowed : 29.66 % Favored : 68.82 % 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: 2.31 (0.26), residues: 1057 helix: 2.72 (0.21), residues: 621 sheet: 2.92 (1.06), residues: 25 loop : -0.48 (0.29), residues: 411 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG M 33 TYR 0.014 0.001 TYR K 52 PHE 0.008 0.001 PHE K 38 TRP 0.004 0.001 TRP M 25 HIS 0.005 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00347 (15218) covalent geometry : angle 0.61774 (21869) hydrogen bonds : bond 0.03995 ( 869) hydrogen bonds : angle 3.00864 ( 2207) metal coordination : bond 0.00949 ( 20) metal coordination : angle 2.81638 ( 24) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 161 time to evaluate : 0.385 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 102 GLU cc_start: 0.8611 (mp0) cc_final: 0.8342 (mm-30) REVERT: E 59 GLU cc_start: 0.8449 (pm20) cc_final: 0.8100 (pm20) REVERT: E 76 GLN cc_start: 0.8926 (tp40) cc_final: 0.8658 (tm-30) REVERT: E 97 GLU cc_start: 0.8675 (OUTLIER) cc_final: 0.7990 (mp0) REVERT: G 64 GLU cc_start: 0.9007 (tt0) cc_final: 0.8687 (tt0) REVERT: G 90 ASP cc_start: 0.8508 (t70) cc_final: 0.8023 (t0) REVERT: H 68 GLU cc_start: 0.8576 (tp30) cc_final: 0.8276 (tp30) REVERT: H 90 GLU cc_start: 0.8874 (mp0) cc_final: 0.8642 (mp0) REVERT: H 113 LYS cc_start: 0.9313 (ttpp) cc_final: 0.9012 (ttmm) REVERT: K 13 ASN cc_start: 0.9027 (OUTLIER) cc_final: 0.8384 (m-40) REVERT: K 17 MET cc_start: 0.9441 (mmm) cc_final: 0.9027 (tpp) REVERT: K 46 TYR cc_start: 0.8504 (t80) cc_final: 0.8064 (t80) REVERT: K 47 LEU cc_start: 0.8487 (pp) cc_final: 0.7980 (mp) REVERT: K 59 GLN cc_start: 0.8679 (OUTLIER) cc_final: 0.8408 (tm-30) REVERT: L 56 ASP cc_start: 0.8046 (t0) cc_final: 0.7839 (t70) REVERT: L 57 MET cc_start: 0.8362 (ppp) cc_final: 0.8038 (mpt) REVERT: L 85 LYS cc_start: 0.6129 (mppt) cc_final: 0.5925 (mmmt) outliers start: 13 outliers final: 7 residues processed: 168 average time/residue: 0.7963 time to fit residues: 143.7515 Evaluate side-chains 163 residues out of total 931 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 153 time to evaluate : 0.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain E residue 97 GLU Chi-restraints excluded: chain K residue 13 ASN Chi-restraints excluded: chain K residue 59 GLN Chi-restraints excluded: chain L residue 63 THR Chi-restraints excluded: chain L residue 64 THR Chi-restraints excluded: chain M residue 50 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 20 optimal weight: 0.9990 chunk 89 optimal weight: 6.9990 chunk 27 optimal weight: 3.9990 chunk 48 optimal weight: 0.9980 chunk 92 optimal weight: 5.9990 chunk 73 optimal weight: 10.0000 chunk 113 optimal weight: 20.0000 chunk 86 optimal weight: 30.0000 chunk 122 optimal weight: 30.0000 chunk 28 optimal weight: 1.9990 chunk 128 optimal weight: 9.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.069171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.2913 r_free = 0.2913 target = 0.042164 restraints weight = 68937.540| |-----------------------------------------------------------------------------| r_work (start): 0.2765 rms_B_bonded: 3.88 r_work (final): 0.2765 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8897 moved from start: 0.8032 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 15238 Z= 0.231 Angle : 0.654 11.977 21893 Z= 0.366 Chirality : 0.038 0.256 2535 Planarity : 0.004 0.037 1744 Dihedral : 28.518 80.386 4419 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 1.29 % Allowed : 30.13 % Favored : 68.58 % 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: 2.19 (0.26), residues: 1057 helix: 2.68 (0.21), residues: 617 sheet: 2.92 (1.06), residues: 25 loop : -0.61 (0.29), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG M 33 TYR 0.014 0.002 TYR D 39 PHE 0.021 0.001 PHE M 32 TRP 0.004 0.001 TRP L 17 HIS 0.004 0.001 HIS B 75 Details of bonding type rmsd covalent geometry : bond 0.00521 (15218) covalent geometry : angle 0.64570 (21869) hydrogen bonds : bond 0.05290 ( 869) hydrogen bonds : angle 3.25599 ( 2207) metal coordination : bond 0.01410 ( 20) metal coordination : angle 3.20068 ( 24) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4822.18 seconds wall clock time: 82 minutes 47.43 seconds (4967.43 seconds total)