Starting phenix.real_space_refine on Thu Jan 18 13:31:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.19 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8c91_16498/01_2024/8c91_16498.pdb" } resolution = 4.19 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.082 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 2077 5.49 5 S 41 5.16 5 C 28981 2.51 5 N 11042 2.21 5 O 16969 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 59110 Number of models: 1 Model: "" Number of chains: 18 Chain: "C" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1195 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 10, 'TRANS': 145} Chain breaks: 1 Chain: "D" Number of atoms: 1348 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1348 Classifications: {'peptide': 180} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 175} Chain breaks: 1 Chain: "E" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1461 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain breaks: 1 Chain: "J" Number of atoms: 1121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1121 Classifications: {'peptide': 140} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 133} Chain breaks: 1 Chain: "K" Number of atoms: 929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 929 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 5, 'TRANS': 115} Chain breaks: 1 Chain: "L" Number of atoms: 769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 769 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain breaks: 1 Chain: "N" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 960 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 786 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 99} Chain breaks: 1 Chain: "T" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 730 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 1, 'TRANS': 90} Chain: "U" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 779 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "Y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "0" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "2" Number of atoms: 315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 315 Classifications: {'peptide': 39} Link IDs: {'PTRANS': 1, 'TRANS': 37} Chain: "Z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "A" Number of atoms: 44635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2077, 44635 Classifications: {'RNA': 2077} Modifications used: {'rna2p_pur': 200, 'rna2p_pyr': 108, 'rna3p_pur': 1021, 'rna3p_pyr': 748} Link IDs: {'rna2p': 308, 'rna3p': 1768} Chain breaks: 5 Time building chain proxies: 23.28, per 1000 atoms: 0.39 Number of scatterers: 59110 At special positions: 0 Unit cell: (170, 203.75, 203.75, 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 41 16.00 P 2077 15.00 O 16969 8.00 N 11042 7.00 C 28981 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 29.56 Conformation dependent library (CDL) restraints added in 2.3 seconds 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3414 Finding SS restraints... Secondary structure from input PDB file: 55 helices and 27 sheets defined 31.5% alpha, 18.8% beta 678 base pairs and 1000 stacking pairs defined. Time for finding SS restraints: 21.45 Creating SS restraints... Processing helix chain 'C' and resid 132 through 134 No H-bonds generated for 'chain 'C' and resid 132 through 134' Processing helix chain 'D' and resid 56 through 60 Processing helix chain 'D' and resid 61 through 72 Processing helix chain 'D' and resid 98 through 103 removed outlier: 4.295A pdb=" N ASP D 103 " --> pdb=" O LEU D 100 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 126 Processing helix chain 'E' and resid 15 through 20 Processing helix chain 'E' and resid 25 through 40 Processing helix chain 'E' and resid 97 through 115 Processing helix chain 'E' and resid 130 through 141 Processing helix chain 'E' and resid 154 through 160 removed outlier: 4.083A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 183 Processing helix chain 'E' and resid 189 through 201 removed outlier: 3.886A pdb=" N LYS E 194 " --> pdb=" O ALA E 190 " (cutoff:3.500A) Processing helix chain 'J' and resid 7 through 11 Processing helix chain 'J' and resid 24 through 38 Processing helix chain 'J' and resid 58 through 62 removed outlier: 3.687A pdb=" N LYS J 61 " --> pdb=" O ASN J 58 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL J 62 " --> pdb=" O ALA J 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 58 through 62' Processing helix chain 'J' and resid 88 through 96 Processing helix chain 'J' and resid 96 through 109 removed outlier: 4.168A pdb=" N VAL J 100 " --> pdb=" O ARG J 96 " (cutoff:3.500A) Processing helix chain 'J' and resid 112 through 120 Processing helix chain 'J' and resid 131 through 136 removed outlier: 4.374A pdb=" N ALA J 134 " --> pdb=" O ASN J 131 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 111 No H-bonds generated for 'chain 'K' and resid 109 through 111' Processing helix chain 'K' and resid 112 through 117 removed outlier: 3.957A pdb=" N SER K 117 " --> pdb=" O MET K 113 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 33 removed outlier: 3.782A pdb=" N GLY L 32 " --> pdb=" O LYS L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 94 through 99 Processing helix chain 'L' and resid 135 through 139 Processing helix chain 'N' and resid 13 through 32 Processing helix chain 'N' and resid 38 through 55 removed outlier: 4.779A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) Proline residue: N 50 - end of helix Processing helix chain 'N' and resid 59 through 68 Processing helix chain 'N' and resid 72 through 79 Processing helix chain 'N' and resid 82 through 89 removed outlier: 4.584A pdb=" N SER N 89 " --> pdb=" O PRO N 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 11 removed outlier: 3.676A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 52 through 55 removed outlier: 3.585A pdb=" N HIS P 55 " --> pdb=" O ARG P 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 52 through 55' Processing helix chain 'P' and resid 96 through 102 removed outlier: 4.011A pdb=" N ARG P 100 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLU P 101 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ARG P 102 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'P' and resid 103 through 107 Processing helix chain 'Q' and resid 5 through 20 removed outlier: 3.637A pdb=" N GLN Q 19 " --> pdb=" O LYS Q 15 " (cutoff:3.500A) Processing helix chain 'Q' and resid 24 through 29 removed outlier: 4.383A pdb=" N ARG Q 27 " --> pdb=" O TYR Q 24 " (cutoff:3.500A) Processing helix chain 'Q' and resid 30 through 72 removed outlier: 4.078A pdb=" N GLN Q 36 " --> pdb=" O ARG Q 32 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LYS Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ARG Q 54 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 74 through 85 Processing helix chain 'Q' and resid 90 through 101 Processing helix chain 'Q' and resid 101 through 115 removed outlier: 3.637A pdb=" N PHE Q 105 " --> pdb=" O ASP Q 101 " (cutoff:3.500A) Processing helix chain 'S' and resid 15 through 25 removed outlier: 3.777A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 38 removed outlier: 3.879A pdb=" N ASP S 34 " --> pdb=" O SER S 30 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 42 through 62 removed outlier: 4.377A pdb=" N LEU S 46 " --> pdb=" O LYS S 42 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 69 removed outlier: 3.543A pdb=" N LEU S 69 " --> pdb=" O ILE S 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 4 through 10 removed outlier: 3.660A pdb=" N VAL T 10 " --> pdb=" O ARG T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 27 Processing helix chain 'T' and resid 39 through 51 Processing helix chain 'Y' and resid 2 through 7 Processing helix chain 'Y' and resid 9 through 32 removed outlier: 3.843A pdb=" N GLN Y 25 " --> pdb=" O LEU Y 21 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N PHE Y 26 " --> pdb=" O LEU Y 22 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 56 removed outlier: 3.680A pdb=" N VAL Y 46 " --> pdb=" O LEU Y 42 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG Y 47 " --> pdb=" O LEU Y 43 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ARG Y 48 " --> pdb=" O LYS Y 44 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 16 removed outlier: 3.670A pdb=" N ARG 0 12 " --> pdb=" O THR 0 8 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 17 Processing helix chain '2' and resid 17 through 24 removed outlier: 3.971A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) Processing helix chain '2' and resid 24 through 38 removed outlier: 3.898A pdb=" N ARG 2 28 " --> pdb=" O THR 2 24 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLN 2 29 " --> pdb=" O LYS 2 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 27 Processing helix chain 'Z' and resid 40 through 50 Processing sheet with id=AA1, first strand: chain 'C' and resid 100 through 104 removed outlier: 7.011A pdb=" N ILE C 90 " --> pdb=" O LEU C 80 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LEU C 80 " --> pdb=" O ILE C 90 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 128 through 130 Processing sheet with id=AA3, first strand: chain 'C' and resid 162 through 163 Processing sheet with id=AA4, first strand: chain 'D' and resid 21 through 28 removed outlier: 6.866A pdb=" N ILE D 22 " --> pdb=" O ARG D 13 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ARG D 13 " --> pdb=" O ILE D 22 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL D 24 " --> pdb=" O MET D 11 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N MET D 11 " --> pdb=" O VAL D 24 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N VAL D 26 " --> pdb=" O VAL D 9 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASP D 200 " --> pdb=" O THR D 112 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N THR D 112 " --> pdb=" O ASP D 200 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL D 109 " --> pdb=" O GLN D 173 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLN D 173 " --> pdb=" O VAL D 109 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N GLY D 111 " --> pdb=" O THR D 171 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N THR D 171 " --> pdb=" O GLY D 111 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 80 through 83 removed outlier: 3.589A pdb=" N GLN D 36 " --> pdb=" O GLN D 49 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N THR D 51 " --> pdb=" O VAL D 34 " (cutoff:3.500A) removed outlier: 5.779A pdb=" N VAL D 34 " --> pdb=" O THR D 51 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN D 32 " --> pdb=" O ILE D 96 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 117 through 118 removed outlier: 4.052A pdb=" N GLY D 117 " --> pdb=" O MET D 165 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET D 165 " --> pdb=" O GLY D 117 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'D' and resid 180 through 181 Processing sheet with id=AA8, first strand: chain 'E' and resid 2 through 3 removed outlier: 4.242A pdb=" N LEU E 3 " --> pdb=" O LEU E 12 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU E 12 " --> pdb=" O LEU E 3 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'E' and resid 118 through 119 removed outlier: 3.828A pdb=" N ASP E 168 " --> pdb=" O VAL E 146 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 122 through 124 removed outlier: 6.602A pdb=" N TYR J 16 " --> pdb=" O ILE J 55 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU J 57 " --> pdb=" O TYR J 16 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N VAL J 18 " --> pdb=" O LEU J 57 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N TRP J 15 " --> pdb=" O GLN J 138 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'J' and resid 74 through 76 removed outlier: 4.250A pdb=" N TYR J 74 " --> pdb=" O ALA J 87 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ALA J 87 " --> pdb=" O TYR J 74 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N HIS J 76 " --> pdb=" O LYS J 85 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'K' and resid 7 through 10 removed outlier: 3.517A pdb=" N LEU K 8 " --> pdb=" O VAL K 19 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL K 10 " --> pdb=" O ARG K 17 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ARG K 17 " --> pdb=" O VAL K 10 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ALA K 16 " --> pdb=" O ALA K 46 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALA K 46 " --> pdb=" O ALA K 16 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ARG K 18 " --> pdb=" O LYS K 44 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS K 40 " --> pdb=" O ILE K 22 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ALA K 83 " --> pdb=" O VAL K 63 " (cutoff:3.500A) removed outlier: 8.716A pdb=" N CYS K 84 " --> pdb=" O MET K 7 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ASN K 9 " --> pdb=" O CYS K 84 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N LEU K 86 " --> pdb=" O ASN K 9 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'K' and resid 69 through 70 removed outlier: 3.637A pdb=" N VAL K 69 " --> pdb=" O ILE K 77 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N VAL K 76 " --> pdb=" O VAL P 72 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N VAL P 72 " --> pdb=" O VAL K 76 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ALA P 57 " --> pdb=" O ILE P 49 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ILE P 49 " --> pdb=" O ALA P 57 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N THR P 59 " --> pdb=" O ILE P 47 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N ILE P 63 " --> pdb=" O GLU P 43 " (cutoff:3.500A) removed outlier: 8.621A pdb=" N GLU P 43 " --> pdb=" O ILE P 63 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ARG P 87 " --> pdb=" O THR P 24 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N GLU P 26 " --> pdb=" O VAL P 85 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N VAL P 85 " --> pdb=" O GLU P 26 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N LYS P 28 " --> pdb=" O ILE P 83 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ILE P 83 " --> pdb=" O LYS P 28 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N TRP P 30 " --> pdb=" O ASP P 81 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N ASP P 81 " --> pdb=" O TRP P 30 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 33 through 37 removed outlier: 3.518A pdb=" N GLU N 114 " --> pdb=" O ARG N 96 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'N' and resid 33 through 37 removed outlier: 5.759A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'R' and resid 11 through 15 removed outlier: 3.736A pdb=" N MET R 40 " --> pdb=" O VAL R 4 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'R' and resid 19 through 23 removed outlier: 3.946A pdb=" N VAL R 20 " --> pdb=" O VAL R 96 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL R 96 " --> pdb=" O VAL R 20 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASP R 95 " --> pdb=" O ALA R 65 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA R 65 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LYS R 97 " --> pdb=" O VAL R 63 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N VAL R 63 " --> pdb=" O LYS R 97 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 72 through 78 removed outlier: 4.344A pdb=" N TYR R 83 " --> pdb=" O ARG R 78 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 3 through 10 removed outlier: 5.483A pdb=" N ILE S 4 " --> pdb=" O VAL S 107 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N VAL S 107 " --> pdb=" O ILE S 4 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N LYS S 6 " --> pdb=" O VAL S 105 " (cutoff:3.500A) removed outlier: 7.403A pdb=" N VAL S 105 " --> pdb=" O LYS S 6 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N ARG S 8 " --> pdb=" O ILE S 103 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ILE S 103 " --> pdb=" O ARG S 8 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS S 73 " --> pdb=" O VAL S 106 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N SER S 108 " --> pdb=" O VAL S 71 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N VAL S 71 " --> pdb=" O SER S 108 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 11 through 14 removed outlier: 6.849A pdb=" N LYS T 33 " --> pdb=" O ARG T 12 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N VAL T 31 " --> pdb=" O PRO T 14 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N TRP T 80 " --> pdb=" O VAL T 62 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N VAL T 62 " --> pdb=" O TRP T 80 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N LYS T 82 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N THR T 60 " --> pdb=" O LYS T 82 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N TYR T 84 " --> pdb=" O VAL T 58 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N VAL T 58 " --> pdb=" O TYR T 84 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N THR T 86 " --> pdb=" O GLU T 56 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'T' and resid 67 through 68 Processing sheet with id=AC4, first strand: chain 'U' and resid 64 through 65 removed outlier: 6.402A pdb=" N LYS U 32 " --> pdb=" O VAL U 27 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N VAL U 27 " --> pdb=" O LYS U 32 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N ILE U 34 " --> pdb=" O LYS U 25 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N GLU U 9 " --> pdb=" O PHE U 72 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N PHE U 72 " --> pdb=" O GLU U 9 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN U 73 " --> pdb=" O LYS U 78 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS U 78 " --> pdb=" O ASN U 73 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'U' and resid 40 through 44 Processing sheet with id=AC6, first strand: chain 'U' and resid 83 through 86 Processing sheet with id=AC7, first strand: chain '0' and resid 27 through 29 Processing sheet with id=AC8, first strand: chain '0' and resid 47 through 48 removed outlier: 3.667A pdb=" N TYR 0 48 " --> pdb=" O ARG 0 51 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'Z' and resid 35 through 38 494 hydrogen bonds defined for protein. 1371 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1723 hydrogen bonds 2784 hydrogen bond angles 0 basepair planarities 678 basepair parallelities 1000 stacking parallelities Total time for adding SS restraints: 72.91 Time building geometry restraints manager: 31.51 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: 8654 1.33 - 1.45: 27776 1.45 - 1.57: 23988 1.57 - 1.69: 4148 1.69 - 1.81: 78 Bond restraints: 64644 Sorted by residual: bond pdb=" O5' A A1566 " pdb=" C5' A A1566 " ideal model delta sigma weight residual 1.424 1.453 -0.029 1.50e-02 4.44e+03 3.62e+00 bond pdb=" N GLU T 4 " pdb=" CA GLU T 4 " ideal model delta sigma weight residual 1.457 1.481 -0.024 1.29e-02 6.01e+03 3.41e+00 bond pdb=" N MET K 1 " pdb=" CA MET K 1 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.90e-02 2.77e+03 3.18e+00 bond pdb=" N ILE T 2 " pdb=" CA ILE T 2 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.06e+00 bond pdb=" N MET E 1 " pdb=" CA MET E 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.04e+00 ... (remaining 64639 not shown) Histogram of bond angle deviations from ideal: 97.70 - 104.96: 9405 104.96 - 112.21: 37260 112.21 - 119.46: 21348 119.46 - 126.71: 23621 126.71 - 133.97: 5989 Bond angle restraints: 97623 Sorted by residual: angle pdb=" C3' A A1566 " pdb=" C2' A A1566 " pdb=" C1' A A1566 " ideal model delta sigma weight residual 101.50 97.70 3.80 1.00e+00 1.00e+00 1.44e+01 angle pdb=" N ALA E 161 " pdb=" CA ALA E 161 " pdb=" C ALA E 161 " ideal model delta sigma weight residual 114.62 110.72 3.90 1.14e+00 7.69e-01 1.17e+01 angle pdb=" CA ALA E 161 " pdb=" C ALA E 161 " pdb=" N ARG E 162 " ideal model delta sigma weight residual 119.71 116.36 3.35 1.17e+00 7.31e-01 8.18e+00 angle pdb=" N ARG T 3 " pdb=" CA ARG T 3 " pdb=" C ARG T 3 " ideal model delta sigma weight residual 113.29 107.84 5.45 2.00e+00 2.50e-01 7.43e+00 angle pdb=" O ARG T 3 " pdb=" C ARG T 3 " pdb=" N GLU T 4 " ideal model delta sigma weight residual 121.88 124.75 -2.87 1.07e+00 8.73e-01 7.18e+00 ... (remaining 97618 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.78: 35331 34.78 - 69.57: 3843 69.57 - 104.35: 534 104.35 - 139.14: 12 139.14 - 173.92: 6 Dihedral angle restraints: 39726 sinusoidal: 34444 harmonic: 5282 Sorted by residual: dihedral pdb=" O4' U A1174 " pdb=" C1' U A1174 " pdb=" N1 U A1174 " pdb=" C2 U A1174 " ideal model delta sinusoidal sigma weight residual 200.00 41.18 158.82 1 1.50e+01 4.44e-03 8.24e+01 dihedral pdb=" O4' U A 545 " pdb=" C1' U A 545 " pdb=" N1 U A 545 " pdb=" C2 U A 545 " ideal model delta sinusoidal sigma weight residual 200.00 53.21 146.79 1 1.50e+01 4.44e-03 7.84e+01 dihedral pdb=" O4' U A1340 " pdb=" C1' U A1340 " pdb=" N1 U A1340 " pdb=" C2 U A1340 " ideal model delta sinusoidal sigma weight residual -128.00 45.92 -173.92 1 1.70e+01 3.46e-03 6.62e+01 ... (remaining 39723 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 12403 0.084 - 0.167: 226 0.167 - 0.251: 1 0.251 - 0.334: 0 0.334 - 0.418: 1 Chirality restraints: 12631 Sorted by residual: chirality pdb=" P A A1566 " pdb=" OP1 A A1566 " pdb=" OP2 A A1566 " pdb=" O5' A A1566 " both_signs ideal model delta sigma weight residual True 2.41 -2.83 -0.42 2.00e-01 2.50e+01 4.36e+00 chirality pdb=" CA ILE T 2 " pdb=" N ILE T 2 " pdb=" C ILE T 2 " pdb=" CB ILE T 2 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 7.25e-01 chirality pdb=" CA ILE S 103 " pdb=" N ILE S 103 " pdb=" C ILE S 103 " pdb=" CB ILE S 103 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.42e-01 ... (remaining 12628 not shown) Planarity restraints: 4596 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' C A 32 " -0.003 2.00e-02 2.50e+03 1.45e-02 4.74e+00 pdb=" N1 C A 32 " 0.006 2.00e-02 2.50e+03 pdb=" C2 C A 32 " 0.035 2.00e-02 2.50e+03 pdb=" O2 C A 32 " -0.022 2.00e-02 2.50e+03 pdb=" N3 C A 32 " -0.005 2.00e-02 2.50e+03 pdb=" C4 C A 32 " 0.005 2.00e-02 2.50e+03 pdb=" N4 C A 32 " -0.003 2.00e-02 2.50e+03 pdb=" C5 C A 32 " -0.007 2.00e-02 2.50e+03 pdb=" C6 C A 32 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C A1351 " 0.001 2.00e-02 2.50e+03 1.26e-02 3.57e+00 pdb=" N1 C A1351 " -0.011 2.00e-02 2.50e+03 pdb=" C2 C A1351 " 0.021 2.00e-02 2.50e+03 pdb=" O2 C A1351 " 0.000 2.00e-02 2.50e+03 pdb=" N3 C A1351 " -0.024 2.00e-02 2.50e+03 pdb=" C4 C A1351 " 0.017 2.00e-02 2.50e+03 pdb=" N4 C A1351 " -0.002 2.00e-02 2.50e+03 pdb=" C5 C A1351 " -0.000 2.00e-02 2.50e+03 pdb=" C6 C A1351 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G A 175 " 0.018 2.00e-02 2.50e+03 1.07e-02 3.42e+00 pdb=" N9 G A 175 " -0.022 2.00e-02 2.50e+03 pdb=" C8 G A 175 " -0.003 2.00e-02 2.50e+03 pdb=" N7 G A 175 " 0.001 2.00e-02 2.50e+03 pdb=" C5 G A 175 " 0.003 2.00e-02 2.50e+03 pdb=" C6 G A 175 " 0.013 2.00e-02 2.50e+03 pdb=" O6 G A 175 " -0.004 2.00e-02 2.50e+03 pdb=" N1 G A 175 " -0.003 2.00e-02 2.50e+03 pdb=" C2 G A 175 " 0.014 2.00e-02 2.50e+03 pdb=" N2 G A 175 " -0.009 2.00e-02 2.50e+03 pdb=" N3 G A 175 " -0.004 2.00e-02 2.50e+03 pdb=" C4 G A 175 " -0.005 2.00e-02 2.50e+03 ... (remaining 4593 not shown) Histogram of nonbonded interaction distances: 1.90 - 2.50: 442 2.50 - 3.10: 40295 3.10 - 3.70: 110989 3.70 - 4.30: 155656 4.30 - 4.90: 213311 Nonbonded interactions: 520693 Sorted by model distance: nonbonded pdb=" O2' C A1462 " pdb=" O2' G A2702 " model vdw 1.896 2.440 nonbonded pdb=" O2' G A 175 " pdb=" O5' A A 176 " model vdw 1.898 2.440 nonbonded pdb=" O2' C A1351 " pdb=" O2' A A1571 " model vdw 1.914 2.440 nonbonded pdb=" O2' G A 636 " pdb=" O2' G A 638 " model vdw 1.925 2.440 nonbonded pdb=" O2' A A 299 " pdb=" O4' A A 300 " model vdw 1.937 2.440 ... (remaining 520688 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.640 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: 0.050 Extract box with map and model: 7.880 Check model and map are aligned: 0.660 Set scattering table: 0.410 Process input model: 190.120 Find NCS groups from input model: 0.910 Set up NCS constraints: 0.140 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: 0.010 Load rotamer database and sin/cos tables:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 204.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7716 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 : 0.001 0.034 64644 Z= 0.082 Angle : 0.357 5.830 97623 Z= 0.186 Chirality : 0.025 0.418 12631 Planarity : 0.002 0.029 4596 Dihedral : 21.555 173.924 36312 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.75 % Favored : 96.08 % Rotamer: Outliers : 0.07 % Allowed : 2.24 % Favored : 97.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.20), residues: 1812 helix: 1.76 (0.25), residues: 504 sheet: 0.49 (0.31), residues: 309 loop : -0.59 (0.20), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP T 80 HIS 0.002 0.000 HIS E 165 PHE 0.010 0.001 PHE Z 52 TYR 0.005 0.001 TYR Q 44 ARG 0.004 0.000 ARG T 3 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 363 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 362 time to evaluate : 2.295 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 82 TYR cc_start: 0.8968 (t80) cc_final: 0.8695 (t80) REVERT: C 89 ASN cc_start: 0.7518 (t0) cc_final: 0.6814 (t0) REVERT: C 90 ILE cc_start: 0.8676 (pt) cc_final: 0.7848 (tp) REVERT: D 108 ASP cc_start: 0.8379 (m-30) cc_final: 0.8145 (m-30) REVERT: D 175 LEU cc_start: 0.9175 (mt) cc_final: 0.8970 (mt) REVERT: D 202 ILE cc_start: 0.9053 (mt) cc_final: 0.8724 (mm) REVERT: E 158 PHE cc_start: 0.7451 (t80) cc_final: 0.7022 (t80) REVERT: J 16 TYR cc_start: 0.8011 (m-80) cc_final: 0.6936 (m-80) REVERT: J 36 LEU cc_start: 0.8809 (mt) cc_final: 0.8471 (mt) REVERT: J 96 ARG cc_start: 0.7503 (mtt180) cc_final: 0.7292 (ptp-110) REVERT: K 4 GLU cc_start: 0.8499 (mt-10) cc_final: 0.8129 (tp30) REVERT: K 67 LYS cc_start: 0.8521 (ttmt) cc_final: 0.8085 (ttmm) REVERT: L 3 LEU cc_start: 0.6871 (pt) cc_final: 0.6479 (mt) REVERT: L 18 ARG cc_start: 0.8230 (mtp-110) cc_final: 0.7979 (mtp180) REVERT: L 77 ILE cc_start: 0.3806 (mm) cc_final: 0.3222 (mm) REVERT: N 1 MET cc_start: 0.7686 (tmm) cc_final: 0.7325 (tmm) REVERT: N 5 LYS cc_start: 0.7453 (tptt) cc_final: 0.7251 (ttpp) REVERT: N 106 ASP cc_start: 0.8401 (p0) cc_final: 0.7657 (p0) REVERT: N 107 ASN cc_start: 0.8274 (m110) cc_final: 0.7817 (m110) REVERT: P 54 LEU cc_start: 0.8948 (tp) cc_final: 0.8541 (tp) REVERT: Q 96 ASP cc_start: 0.8590 (m-30) cc_final: 0.8348 (m-30) REVERT: S 16 LYS cc_start: 0.8760 (mttt) cc_final: 0.8485 (mttm) REVERT: S 65 ASP cc_start: 0.8930 (t0) cc_final: 0.8668 (t0) REVERT: T 50 LEU cc_start: 0.9390 (tp) cc_final: 0.9145 (tt) REVERT: T 51 PHE cc_start: 0.8322 (m-80) cc_final: 0.8057 (m-80) REVERT: 0 30 ASP cc_start: 0.7506 (t0) cc_final: 0.7182 (t70) REVERT: 2 18 PHE cc_start: 0.8680 (t80) cc_final: 0.8329 (t80) REVERT: 2 41 ARG cc_start: 0.8859 (tmm-80) cc_final: 0.8582 (tmm-80) REVERT: Z 31 ILE cc_start: 0.8831 (mp) cc_final: 0.8410 (mm) outliers start: 1 outliers final: 1 residues processed: 363 average time/residue: 0.6237 time to fit residues: 367.3615 Evaluate side-chains 245 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 244 time to evaluate : 2.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 326 optimal weight: 20.0000 chunk 293 optimal weight: 10.0000 chunk 162 optimal weight: 6.9990 chunk 100 optimal weight: 9.9990 chunk 197 optimal weight: 10.0000 chunk 156 optimal weight: 10.0000 chunk 303 optimal weight: 20.0000 chunk 117 optimal weight: 10.0000 chunk 184 optimal weight: 10.0000 chunk 225 optimal weight: 10.0000 chunk 351 optimal weight: 20.0000 overall best weight: 9.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 80 HIS K 88 ASN L 99 ASN P 40 GLN Q 19 GLN ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 9 HIS Y 20 ASN 0 18 HIS 2 29 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.4118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.110 64644 Z= 0.350 Angle : 0.777 14.430 97623 Z= 0.386 Chirality : 0.038 0.242 12631 Planarity : 0.007 0.152 4596 Dihedral : 22.973 173.071 32688 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 29.32 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.68 % Favored : 93.21 % Rotamer: Outliers : 0.26 % Allowed : 5.08 % Favored : 94.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.19), residues: 1812 helix: 0.25 (0.22), residues: 512 sheet: -0.39 (0.28), residues: 355 loop : -1.05 (0.19), residues: 945 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP D 80 HIS 0.009 0.002 HIS S 9 PHE 0.027 0.003 PHE Q 105 TYR 0.014 0.002 TYR J 74 ARG 0.051 0.002 ARG K 18 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 278 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 274 time to evaluate : 2.279 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 202 ILE cc_start: 0.9299 (mt) cc_final: 0.9002 (mm) REVERT: J 16 TYR cc_start: 0.7806 (m-80) cc_final: 0.7521 (m-80) REVERT: J 49 ASP cc_start: 0.8944 (m-30) cc_final: 0.8581 (t0) REVERT: J 92 MET cc_start: 0.8214 (ptp) cc_final: 0.7904 (ptp) REVERT: J 98 GLU cc_start: 0.8782 (pm20) cc_final: 0.8569 (pm20) REVERT: J 109 LEU cc_start: 0.9532 (tp) cc_final: 0.9153 (tt) REVERT: J 118 MET cc_start: 0.8897 (mtp) cc_final: 0.8569 (mtp) REVERT: K 25 LEU cc_start: 0.9028 (tp) cc_final: 0.8547 (mp) REVERT: N 72 ASP cc_start: 0.9052 (t0) cc_final: 0.8701 (t70) REVERT: Q 44 TYR cc_start: 0.7873 (m-80) cc_final: 0.7611 (m-80) REVERT: Q 89 ILE cc_start: 0.9289 (mm) cc_final: 0.8938 (mm) REVERT: Q 93 ILE cc_start: 0.9223 (mm) cc_final: 0.8990 (mm) REVERT: Q 96 ASP cc_start: 0.8657 (m-30) cc_final: 0.8384 (m-30) REVERT: R 87 GLN cc_start: 0.8646 (pp30) cc_final: 0.8422 (pp30) REVERT: S 65 ASP cc_start: 0.9045 (t0) cc_final: 0.8819 (t0) REVERT: S 82 MET cc_start: 0.5248 (pmm) cc_final: 0.4978 (pmm) REVERT: T 4 GLU cc_start: 0.9040 (tp30) cc_final: 0.8483 (tp30) REVERT: T 5 GLU cc_start: 0.9241 (mm-30) cc_final: 0.8808 (mm-30) REVERT: T 32 LEU cc_start: 0.9356 (pp) cc_final: 0.9092 (pp) REVERT: 2 41 ARG cc_start: 0.9024 (tmm-80) cc_final: 0.8632 (ttp80) REVERT: Z 28 LEU cc_start: 0.8319 (mm) cc_final: 0.7753 (tp) outliers start: 4 outliers final: 2 residues processed: 277 average time/residue: 0.6068 time to fit residues: 276.7269 Evaluate side-chains 205 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 203 time to evaluate : 2.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 195 optimal weight: 20.0000 chunk 109 optimal weight: 10.0000 chunk 292 optimal weight: 10.0000 chunk 239 optimal weight: 10.0000 chunk 96 optimal weight: 0.3980 chunk 352 optimal weight: 10.0000 chunk 380 optimal weight: 10.0000 chunk 313 optimal weight: 20.0000 chunk 349 optimal weight: 30.0000 chunk 120 optimal weight: 0.9980 chunk 282 optimal weight: 10.0000 overall best weight: 6.2792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 HIS J 80 HIS Q 19 GLN ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 18 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8180 moved from start: 0.4463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 64644 Z= 0.231 Angle : 0.560 10.595 97623 Z= 0.284 Chirality : 0.031 0.213 12631 Planarity : 0.005 0.099 4596 Dihedral : 22.927 176.306 32688 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 20.66 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.63 % Favored : 94.26 % Rotamer: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.19), residues: 1812 helix: 0.56 (0.23), residues: 508 sheet: -0.50 (0.27), residues: 377 loop : -1.14 (0.19), residues: 927 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 80 HIS 0.006 0.001 HIS R 89 PHE 0.015 0.002 PHE Q 105 TYR 0.023 0.002 TYR C 102 ARG 0.008 0.001 ARG R 78 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 273 time to evaluate : 2.289 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 90 ILE cc_start: 0.8742 (pt) cc_final: 0.8022 (tp) REVERT: D 1 MET cc_start: 0.8302 (ttp) cc_final: 0.7488 (mmp) REVERT: D 161 MET cc_start: 0.7650 (tpt) cc_final: 0.7313 (tpt) REVERT: D 175 LEU cc_start: 0.8939 (mt) cc_final: 0.8671 (mt) REVERT: D 176 ASP cc_start: 0.9267 (p0) cc_final: 0.9047 (p0) REVERT: D 202 ILE cc_start: 0.9324 (mt) cc_final: 0.9040 (mm) REVERT: J 49 ASP cc_start: 0.8996 (m-30) cc_final: 0.8562 (t0) REVERT: J 109 LEU cc_start: 0.9446 (tp) cc_final: 0.9029 (tt) REVERT: K 25 LEU cc_start: 0.8991 (tp) cc_final: 0.8647 (mp) REVERT: K 67 LYS cc_start: 0.8596 (mtpt) cc_final: 0.8352 (mtpt) REVERT: L 29 LYS cc_start: 0.7579 (ttpt) cc_final: 0.7299 (ttpt) REVERT: L 77 ILE cc_start: 0.2510 (mm) cc_final: 0.1932 (mm) REVERT: N 72 ASP cc_start: 0.8943 (t0) cc_final: 0.8567 (t70) REVERT: Q 10 ARG cc_start: 0.8688 (mmm-85) cc_final: 0.8337 (mmm-85) REVERT: Q 96 ASP cc_start: 0.8574 (m-30) cc_final: 0.8254 (m-30) REVERT: R 37 GLU cc_start: 0.8962 (mp0) cc_final: 0.8529 (pm20) REVERT: R 40 MET cc_start: 0.7425 (tpt) cc_final: 0.7159 (tpp) REVERT: R 43 ASN cc_start: 0.8833 (t0) cc_final: 0.8393 (t0) REVERT: S 65 ASP cc_start: 0.9100 (t0) cc_final: 0.8872 (t0) REVERT: S 68 ASP cc_start: 0.8700 (t0) cc_final: 0.8350 (t0) REVERT: S 82 MET cc_start: 0.5452 (pmm) cc_final: 0.5193 (pmm) REVERT: T 4 GLU cc_start: 0.8793 (tp30) cc_final: 0.8032 (tp30) REVERT: T 5 GLU cc_start: 0.9249 (mm-30) cc_final: 0.9047 (mm-30) REVERT: T 24 MET cc_start: 0.9230 (tpt) cc_final: 0.9009 (tpp) REVERT: T 32 LEU cc_start: 0.9236 (pp) cc_final: 0.9034 (pp) REVERT: T 37 ASP cc_start: 0.8825 (t70) cc_final: 0.8619 (t0) REVERT: 2 39 ARG cc_start: 0.9131 (ttp-110) cc_final: 0.8663 (ttp-110) REVERT: 2 41 ARG cc_start: 0.9163 (tmm-80) cc_final: 0.8456 (ttp80) outliers start: 0 outliers final: 0 residues processed: 273 average time/residue: 0.5923 time to fit residues: 269.6585 Evaluate side-chains 213 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 213 time to evaluate : 2.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 347 optimal weight: 30.0000 chunk 264 optimal weight: 20.0000 chunk 182 optimal weight: 10.0000 chunk 38 optimal weight: 2.9990 chunk 168 optimal weight: 10.0000 chunk 236 optimal weight: 20.0000 chunk 353 optimal weight: 10.0000 chunk 374 optimal weight: 20.0000 chunk 184 optimal weight: 10.0000 chunk 334 optimal weight: 20.0000 chunk 100 optimal weight: 9.9990 overall best weight: 8.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 18 HIS ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.5956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 64644 Z= 0.330 Angle : 0.708 12.741 97623 Z= 0.357 Chirality : 0.037 0.278 12631 Planarity : 0.006 0.132 4596 Dihedral : 23.401 179.687 32688 Min Nonbonded Distance : 1.938 Molprobity Statistics. All-atom Clashscore : 31.56 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.17 % Favored : 91.72 % Rotamer: Outliers : 0.20 % Allowed : 5.21 % Favored : 94.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.19), residues: 1812 helix: -0.04 (0.22), residues: 510 sheet: -0.74 (0.27), residues: 364 loop : -1.49 (0.19), residues: 938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP D 80 HIS 0.007 0.002 HIS 0 37 PHE 0.031 0.002 PHE Z 52 TYR 0.017 0.002 TYR S 38 ARG 0.013 0.001 ARG N 2 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 253 time to evaluate : 2.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 1 MET cc_start: 0.8028 (ttp) cc_final: 0.7271 (mmp) REVERT: D 124 ARG cc_start: 0.5793 (ttm170) cc_final: 0.5548 (ttm170) REVERT: D 161 MET cc_start: 0.8090 (tpt) cc_final: 0.7651 (tpt) REVERT: D 165 MET cc_start: 0.9279 (mtt) cc_final: 0.9005 (mtt) REVERT: D 175 LEU cc_start: 0.9184 (mt) cc_final: 0.8936 (mt) REVERT: D 176 ASP cc_start: 0.9335 (p0) cc_final: 0.9066 (p0) REVERT: J 109 LEU cc_start: 0.9524 (tp) cc_final: 0.9307 (tt) REVERT: K 25 LEU cc_start: 0.9117 (tp) cc_final: 0.8896 (mp) REVERT: K 106 GLU cc_start: 0.7979 (mp0) cc_final: 0.7060 (mp0) REVERT: K 112 PHE cc_start: 0.8710 (m-10) cc_final: 0.8467 (m-80) REVERT: L 77 ILE cc_start: 0.2135 (mm) cc_final: 0.1447 (mm) REVERT: N 72 ASP cc_start: 0.9035 (t0) cc_final: 0.8687 (t70) REVERT: Q 48 ASP cc_start: 0.8617 (m-30) cc_final: 0.8325 (m-30) REVERT: R 37 GLU cc_start: 0.9020 (mp0) cc_final: 0.8611 (pm20) REVERT: R 43 ASN cc_start: 0.8892 (t0) cc_final: 0.8458 (t0) REVERT: S 33 LEU cc_start: 0.9376 (mm) cc_final: 0.9164 (mm) REVERT: S 38 TYR cc_start: 0.8787 (m-10) cc_final: 0.8348 (m-10) REVERT: S 52 GLU cc_start: 0.7835 (tm-30) cc_final: 0.7363 (tm-30) REVERT: S 65 ASP cc_start: 0.9032 (t0) cc_final: 0.8767 (t0) REVERT: S 82 MET cc_start: 0.6761 (pmm) cc_final: 0.6482 (pmm) REVERT: T 32 LEU cc_start: 0.9360 (pp) cc_final: 0.9072 (pp) REVERT: 2 22 MET cc_start: 0.9044 (ttm) cc_final: 0.8760 (ttt) REVERT: 2 33 ARG cc_start: 0.9663 (ttm110) cc_final: 0.9444 (ttm110) REVERT: 2 41 ARG cc_start: 0.9211 (tmm-80) cc_final: 0.8591 (ttp80) REVERT: Z 10 ARG cc_start: 0.7104 (mmm160) cc_final: 0.6845 (mmm160) outliers start: 3 outliers final: 2 residues processed: 255 average time/residue: 0.5755 time to fit residues: 248.1870 Evaluate side-chains 212 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 210 time to evaluate : 2.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 311 optimal weight: 10.0000 chunk 212 optimal weight: 10.0000 chunk 5 optimal weight: 30.0000 chunk 278 optimal weight: 30.0000 chunk 154 optimal weight: 5.9990 chunk 319 optimal weight: 10.0000 chunk 258 optimal weight: 40.0000 chunk 0 optimal weight: 30.0000 chunk 191 optimal weight: 10.0000 chunk 335 optimal weight: 20.0000 chunk 94 optimal weight: 5.9990 overall best weight: 8.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 86 GLN S 7 HIS 0 4 GLN 0 18 HIS ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.6460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 64644 Z= 0.304 Angle : 0.649 11.971 97623 Z= 0.329 Chirality : 0.036 0.271 12631 Planarity : 0.005 0.087 4596 Dihedral : 23.523 179.342 32688 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 28.33 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.28 % Favored : 92.60 % Rotamer: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.19), residues: 1812 helix: 0.01 (0.22), residues: 514 sheet: -1.05 (0.27), residues: 372 loop : -1.56 (0.19), residues: 926 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 80 HIS 0.009 0.002 HIS E 92 PHE 0.031 0.002 PHE T 51 TYR 0.020 0.002 TYR J 74 ARG 0.014 0.001 ARG R 13 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 254 time to evaluate : 2.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 90 ILE cc_start: 0.9093 (pt) cc_final: 0.8523 (tp) REVERT: D 1 MET cc_start: 0.8039 (ttp) cc_final: 0.6998 (mmp) REVERT: D 175 LEU cc_start: 0.9125 (mt) cc_final: 0.8849 (mt) REVERT: D 176 ASP cc_start: 0.9305 (p0) cc_final: 0.8969 (p0) REVERT: J 16 TYR cc_start: 0.7435 (m-80) cc_final: 0.7114 (m-80) REVERT: J 49 ASP cc_start: 0.9098 (m-30) cc_final: 0.8543 (t0) REVERT: J 92 MET cc_start: 0.8292 (ptp) cc_final: 0.7954 (ptp) REVERT: J 98 GLU cc_start: 0.8836 (pm20) cc_final: 0.8623 (pm20) REVERT: J 109 LEU cc_start: 0.9542 (tp) cc_final: 0.9186 (tt) REVERT: K 20 MET cc_start: 0.5681 (mmp) cc_final: 0.4800 (tpp) REVERT: K 23 LYS cc_start: 0.8495 (tptp) cc_final: 0.8257 (tptt) REVERT: K 67 LYS cc_start: 0.8712 (mtpt) cc_final: 0.8510 (mtpt) REVERT: K 112 PHE cc_start: 0.8722 (m-10) cc_final: 0.8445 (m-80) REVERT: L 77 ILE cc_start: 0.1930 (mm) cc_final: 0.1221 (mm) REVERT: N 42 LYS cc_start: 0.9434 (mtpp) cc_final: 0.9008 (mtpp) REVERT: N 43 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8594 (mp0) REVERT: N 72 ASP cc_start: 0.9049 (t0) cc_final: 0.8531 (t0) REVERT: P 8 GLU cc_start: 0.9030 (tt0) cc_final: 0.8663 (tm-30) REVERT: Q 48 ASP cc_start: 0.8713 (m-30) cc_final: 0.8501 (m-30) REVERT: R 22 LEU cc_start: 0.9049 (mm) cc_final: 0.8515 (tp) REVERT: R 37 GLU cc_start: 0.9010 (mp0) cc_final: 0.8661 (pm20) REVERT: R 39 LEU cc_start: 0.9009 (tp) cc_final: 0.8794 (tp) REVERT: R 43 ASN cc_start: 0.8754 (t0) cc_final: 0.8310 (t0) REVERT: S 33 LEU cc_start: 0.9446 (mm) cc_final: 0.9233 (mm) REVERT: S 65 ASP cc_start: 0.9016 (t0) cc_final: 0.8793 (t0) REVERT: S 78 GLU cc_start: 0.8412 (pp20) cc_final: 0.8168 (pp20) REVERT: T 24 MET cc_start: 0.9220 (tpt) cc_final: 0.8810 (tpp) REVERT: T 32 LEU cc_start: 0.9346 (pp) cc_final: 0.9088 (pp) REVERT: 2 22 MET cc_start: 0.8901 (ttm) cc_final: 0.8504 (ttt) REVERT: 2 41 ARG cc_start: 0.9166 (tmm-80) cc_final: 0.8575 (ttp80) outliers start: 0 outliers final: 0 residues processed: 254 average time/residue: 0.5885 time to fit residues: 254.1360 Evaluate side-chains 209 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 209 time to evaluate : 2.549 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 125 optimal weight: 20.0000 chunk 336 optimal weight: 20.0000 chunk 73 optimal weight: 6.9990 chunk 219 optimal weight: 50.0000 chunk 92 optimal weight: 4.9990 chunk 374 optimal weight: 20.0000 chunk 310 optimal weight: 10.0000 chunk 173 optimal weight: 5.9990 chunk 31 optimal weight: 9.9990 chunk 123 optimal weight: 6.9990 chunk 196 optimal weight: 30.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 86 GLN K 9 ASN P 40 GLN Q 19 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 86 GLN Y 41 HIS 2 26 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.6662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 64644 Z= 0.268 Angle : 0.621 11.767 97623 Z= 0.315 Chirality : 0.034 0.274 12631 Planarity : 0.005 0.110 4596 Dihedral : 23.504 179.257 32688 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 27.53 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.00 % Favored : 91.83 % Rotamer: Outliers : 0.07 % Allowed : 2.84 % Favored : 97.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.44 (0.19), residues: 1812 helix: 0.20 (0.23), residues: 511 sheet: -1.06 (0.27), residues: 375 loop : -1.55 (0.19), residues: 926 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP T 80 HIS 0.008 0.001 HIS C 24 PHE 0.032 0.002 PHE Z 52 TYR 0.021 0.002 TYR 0 47 ARG 0.009 0.001 ARG N 12 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 260 time to evaluate : 2.303 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 184 GLU cc_start: 0.8694 (pt0) cc_final: 0.8404 (pt0) REVERT: D 1 MET cc_start: 0.8517 (ttm) cc_final: 0.7526 (mmp) REVERT: D 175 LEU cc_start: 0.9091 (mt) cc_final: 0.8798 (mt) REVERT: D 176 ASP cc_start: 0.9316 (p0) cc_final: 0.8996 (p0) REVERT: J 98 GLU cc_start: 0.8871 (pm20) cc_final: 0.8671 (pm20) REVERT: J 109 LEU cc_start: 0.9549 (tp) cc_final: 0.9211 (tt) REVERT: K 20 MET cc_start: 0.5564 (mmp) cc_final: 0.5004 (tpp) REVERT: K 67 LYS cc_start: 0.8735 (mtpt) cc_final: 0.8479 (mtpt) REVERT: K 112 PHE cc_start: 0.8761 (m-10) cc_final: 0.8421 (m-80) REVERT: L 77 ILE cc_start: 0.1980 (mm) cc_final: 0.1334 (mm) REVERT: N 20 MET cc_start: 0.9184 (ttm) cc_final: 0.8951 (ttm) REVERT: N 43 GLU cc_start: 0.8850 (mt-10) cc_final: 0.8520 (mp0) REVERT: N 72 ASP cc_start: 0.9054 (t0) cc_final: 0.8518 (t0) REVERT: P 8 GLU cc_start: 0.9131 (tt0) cc_final: 0.8700 (tm-30) REVERT: Q 48 ASP cc_start: 0.8826 (m-30) cc_final: 0.8558 (m-30) REVERT: R 37 GLU cc_start: 0.9089 (mp0) cc_final: 0.8662 (pm20) REVERT: R 43 ASN cc_start: 0.8797 (t0) cc_final: 0.8338 (t0) REVERT: R 87 GLN cc_start: 0.8510 (pp30) cc_final: 0.8241 (pp30) REVERT: S 52 GLU cc_start: 0.7874 (tm-30) cc_final: 0.7453 (tm-30) REVERT: S 65 ASP cc_start: 0.9055 (t0) cc_final: 0.8781 (t0) REVERT: S 78 GLU cc_start: 0.8497 (pp20) cc_final: 0.8150 (pp20) REVERT: S 99 ARG cc_start: 0.8797 (ttm110) cc_final: 0.8596 (ttm110) REVERT: 2 22 MET cc_start: 0.8923 (ttm) cc_final: 0.8502 (ttt) REVERT: 2 33 ARG cc_start: 0.9690 (ttm110) cc_final: 0.9257 (mtm110) REVERT: 2 41 ARG cc_start: 0.9137 (tmm-80) cc_final: 0.8514 (ttp80) outliers start: 1 outliers final: 0 residues processed: 261 average time/residue: 0.5681 time to fit residues: 251.5171 Evaluate side-chains 210 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 210 time to evaluate : 2.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 361 optimal weight: 10.0000 chunk 42 optimal weight: 10.0000 chunk 213 optimal weight: 10.0000 chunk 273 optimal weight: 10.0000 chunk 211 optimal weight: 10.0000 chunk 315 optimal weight: 30.0000 chunk 209 optimal weight: 20.0000 chunk 373 optimal weight: 40.0000 chunk 233 optimal weight: 10.0000 chunk 227 optimal weight: 10.0000 chunk 172 optimal weight: 7.9990 overall best weight: 9.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN D 167 ASN ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN P 74 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 70 HIS ** Y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 39 GLN 0 18 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8311 moved from start: 0.7268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 64644 Z= 0.355 Angle : 0.721 12.366 97623 Z= 0.364 Chirality : 0.038 0.298 12631 Planarity : 0.006 0.189 4596 Dihedral : 23.818 176.670 32688 Min Nonbonded Distance : 1.930 Molprobity Statistics. All-atom Clashscore : 34.43 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.22 % Favored : 90.67 % Rotamer: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.19), residues: 1812 helix: -0.00 (0.22), residues: 509 sheet: -1.43 (0.27), residues: 333 loop : -1.72 (0.19), residues: 970 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP T 80 HIS 0.019 0.002 HIS J 47 PHE 0.031 0.003 PHE N 102 TYR 0.026 0.002 TYR 0 47 ARG 0.024 0.001 ARG N 103 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 243 time to evaluate : 2.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 184 GLU cc_start: 0.8670 (pt0) cc_final: 0.8423 (pt0) REVERT: D 1 MET cc_start: 0.8518 (ttm) cc_final: 0.7359 (mmp) REVERT: D 124 ARG cc_start: 0.5950 (ttm170) cc_final: 0.5686 (ttm170) REVERT: D 161 MET cc_start: 0.8259 (tpt) cc_final: 0.7746 (tpt) REVERT: D 165 MET cc_start: 0.8668 (mtt) cc_final: 0.8321 (mtt) REVERT: D 175 LEU cc_start: 0.9182 (mt) cc_final: 0.8901 (mt) REVERT: D 176 ASP cc_start: 0.9275 (p0) cc_final: 0.8840 (p0) REVERT: E 9 GLN cc_start: 0.7763 (tm-30) cc_final: 0.7518 (mm-40) REVERT: J 92 MET cc_start: 0.8272 (ptp) cc_final: 0.7792 (ptp) REVERT: J 98 GLU cc_start: 0.8791 (pm20) cc_final: 0.8585 (pm20) REVERT: J 109 LEU cc_start: 0.9559 (tp) cc_final: 0.9239 (tt) REVERT: K 20 MET cc_start: 0.5921 (mmp) cc_final: 0.5373 (tpp) REVERT: K 112 PHE cc_start: 0.8721 (m-10) cc_final: 0.8467 (m-80) REVERT: N 72 ASP cc_start: 0.9270 (t0) cc_final: 0.8994 (t70) REVERT: P 8 GLU cc_start: 0.9126 (tt0) cc_final: 0.8716 (tm-30) REVERT: Q 44 TYR cc_start: 0.8135 (m-80) cc_final: 0.7705 (m-80) REVERT: Q 48 ASP cc_start: 0.8764 (m-30) cc_final: 0.8505 (m-30) REVERT: R 37 GLU cc_start: 0.9041 (mp0) cc_final: 0.8749 (pm20) REVERT: R 39 LEU cc_start: 0.9096 (tp) cc_final: 0.8810 (tp) REVERT: R 79 ARG cc_start: 0.9218 (ptm-80) cc_final: 0.8981 (ptm-80) REVERT: R 87 GLN cc_start: 0.8597 (pp30) cc_final: 0.8274 (pp30) REVERT: S 65 ASP cc_start: 0.9044 (t0) cc_final: 0.8806 (t0) REVERT: S 78 GLU cc_start: 0.8582 (pp20) cc_final: 0.8233 (pp20) REVERT: T 5 GLU cc_start: 0.9220 (mm-30) cc_final: 0.8963 (tp30) REVERT: T 24 MET cc_start: 0.9250 (tpt) cc_final: 0.8813 (tpt) REVERT: T 32 LEU cc_start: 0.9327 (pp) cc_final: 0.9119 (pp) REVERT: 0 9 ARG cc_start: 0.9182 (mpp80) cc_final: 0.8930 (mpp80) REVERT: 2 22 MET cc_start: 0.8917 (ttm) cc_final: 0.8517 (ttt) REVERT: 2 33 ARG cc_start: 0.9741 (ttm110) cc_final: 0.9526 (ttm110) REVERT: 2 41 ARG cc_start: 0.9118 (tmm-80) cc_final: 0.8494 (ttp80) REVERT: 2 42 LEU cc_start: 0.9530 (mm) cc_final: 0.9312 (mm) REVERT: Z 18 LYS cc_start: 0.8100 (ptpp) cc_final: 0.7427 (mmtt) outliers start: 0 outliers final: 0 residues processed: 243 average time/residue: 0.5921 time to fit residues: 246.5200 Evaluate side-chains 198 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 198 time to evaluate : 2.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 230 optimal weight: 10.0000 chunk 148 optimal weight: 20.0000 chunk 222 optimal weight: 40.0000 chunk 112 optimal weight: 6.9990 chunk 73 optimal weight: 5.9990 chunk 72 optimal weight: 9.9990 chunk 237 optimal weight: 20.0000 chunk 254 optimal weight: 40.0000 chunk 184 optimal weight: 10.0000 chunk 34 optimal weight: 5.9990 chunk 293 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 86 GLN K 9 ASN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 0.7355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 64644 Z= 0.289 Angle : 0.644 12.223 97623 Z= 0.326 Chirality : 0.035 0.276 12631 Planarity : 0.005 0.066 4596 Dihedral : 23.757 179.232 32688 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 29.41 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.39 % Favored : 91.50 % Rotamer: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.19), residues: 1812 helix: 0.09 (0.23), residues: 509 sheet: -1.39 (0.27), residues: 334 loop : -1.78 (0.19), residues: 969 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 125 HIS 0.013 0.002 HIS J 47 PHE 0.017 0.002 PHE T 51 TYR 0.019 0.002 TYR 0 47 ARG 0.008 0.001 ARG R 78 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 246 time to evaluate : 2.363 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 184 GLU cc_start: 0.8956 (pt0) cc_final: 0.8668 (pt0) REVERT: C 186 ASP cc_start: 0.8403 (t0) cc_final: 0.7741 (m-30) REVERT: D 1 MET cc_start: 0.8544 (ttm) cc_final: 0.7335 (mmp) REVERT: D 108 ASP cc_start: 0.8163 (m-30) cc_final: 0.7613 (m-30) REVERT: D 175 LEU cc_start: 0.9228 (mt) cc_final: 0.8964 (mt) REVERT: D 176 ASP cc_start: 0.9245 (p0) cc_final: 0.8810 (p0) REVERT: J 109 LEU cc_start: 0.9572 (tp) cc_final: 0.9228 (tt) REVERT: K 20 MET cc_start: 0.5521 (mmp) cc_final: 0.4871 (tpp) REVERT: K 111 LYS cc_start: 0.8669 (tmmt) cc_final: 0.8345 (tmmt) REVERT: N 20 MET cc_start: 0.9391 (ttt) cc_final: 0.8909 (tpp) REVERT: N 72 ASP cc_start: 0.9096 (t0) cc_final: 0.8610 (t0) REVERT: P 8 GLU cc_start: 0.9144 (tt0) cc_final: 0.8540 (tm-30) REVERT: Q 48 ASP cc_start: 0.8740 (m-30) cc_final: 0.8526 (m-30) REVERT: R 37 GLU cc_start: 0.9101 (mp0) cc_final: 0.8678 (pm20) REVERT: R 53 PHE cc_start: 0.8485 (m-80) cc_final: 0.8135 (m-80) REVERT: R 87 GLN cc_start: 0.8515 (pp30) cc_final: 0.8255 (pp30) REVERT: S 52 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7426 (tm-30) REVERT: S 65 ASP cc_start: 0.9040 (t0) cc_final: 0.8744 (t0) REVERT: S 68 ASP cc_start: 0.9128 (t70) cc_final: 0.8713 (t70) REVERT: S 78 GLU cc_start: 0.8572 (pp20) cc_final: 0.8219 (pp20) REVERT: T 24 MET cc_start: 0.9252 (tpt) cc_final: 0.8794 (tpp) REVERT: T 32 LEU cc_start: 0.9294 (pp) cc_final: 0.9084 (pp) REVERT: Y 1 MET cc_start: 0.8484 (tmm) cc_final: 0.7963 (tmm) REVERT: Y 7 ARG cc_start: 0.8840 (ptp-170) cc_final: 0.8626 (ptt-90) REVERT: 0 9 ARG cc_start: 0.9196 (mpp80) cc_final: 0.8751 (mtm-85) REVERT: 2 22 MET cc_start: 0.8919 (ttm) cc_final: 0.8531 (ttt) REVERT: 2 33 ARG cc_start: 0.9733 (ttm110) cc_final: 0.9216 (mtm110) REVERT: 2 41 ARG cc_start: 0.9124 (tmm-80) cc_final: 0.8473 (ttp80) REVERT: Z 18 LYS cc_start: 0.8095 (ptpp) cc_final: 0.7156 (tptp) outliers start: 0 outliers final: 0 residues processed: 246 average time/residue: 0.5788 time to fit residues: 242.3769 Evaluate side-chains 201 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 2.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 339 optimal weight: 20.0000 chunk 357 optimal weight: 20.0000 chunk 326 optimal weight: 20.0000 chunk 347 optimal weight: 30.0000 chunk 209 optimal weight: 20.0000 chunk 151 optimal weight: 7.9990 chunk 272 optimal weight: 20.0000 chunk 106 optimal weight: 0.9990 chunk 314 optimal weight: 20.0000 chunk 328 optimal weight: 20.0000 chunk 346 optimal weight: 30.0000 overall best weight: 13.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 86 GLN T 70 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8357 moved from start: 0.8318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.078 64644 Z= 0.495 Angle : 0.888 14.863 97623 Z= 0.443 Chirality : 0.046 0.393 12631 Planarity : 0.006 0.066 4596 Dihedral : 24.382 172.761 32688 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 45.58 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.37 % Favored : 88.52 % Rotamer: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.18), residues: 1812 helix: -0.64 (0.21), residues: 508 sheet: -1.69 (0.28), residues: 312 loop : -2.12 (0.18), residues: 992 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP D 125 HIS 0.019 0.003 HIS J 47 PHE 0.025 0.003 PHE T 51 TYR 0.033 0.003 TYR S 38 ARG 0.009 0.001 ARG R 78 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 232 time to evaluate : 2.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 184 GLU cc_start: 0.8597 (pt0) cc_final: 0.8349 (pt0) REVERT: D 108 ASP cc_start: 0.8181 (m-30) cc_final: 0.7191 (p0) REVERT: D 161 MET cc_start: 0.8414 (tpt) cc_final: 0.8136 (tpt) REVERT: D 175 LEU cc_start: 0.9280 (mt) cc_final: 0.8996 (mt) REVERT: D 176 ASP cc_start: 0.9320 (p0) cc_final: 0.8863 (p0) REVERT: J 49 ASP cc_start: 0.9110 (m-30) cc_final: 0.8061 (t0) REVERT: J 86 GLN cc_start: 0.9242 (tp-100) cc_final: 0.8840 (tp-100) REVERT: J 92 MET cc_start: 0.8266 (ptp) cc_final: 0.7647 (ptp) REVERT: J 98 GLU cc_start: 0.8761 (pm20) cc_final: 0.8554 (pm20) REVERT: J 109 LEU cc_start: 0.9581 (tp) cc_final: 0.9286 (tt) REVERT: K 20 MET cc_start: 0.6192 (mmp) cc_final: 0.5508 (tpp) REVERT: N 72 ASP cc_start: 0.9232 (t0) cc_final: 0.8754 (t70) REVERT: P 8 GLU cc_start: 0.9017 (tt0) cc_final: 0.8672 (tt0) REVERT: R 37 GLU cc_start: 0.9119 (mp0) cc_final: 0.8684 (pm20) REVERT: R 39 LEU cc_start: 0.9063 (tp) cc_final: 0.8783 (tp) REVERT: R 86 GLN cc_start: 0.9214 (mt0) cc_final: 0.8969 (mt0) REVERT: R 87 GLN cc_start: 0.8588 (pp30) cc_final: 0.7422 (pm20) REVERT: S 52 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7640 (tm-30) REVERT: S 78 GLU cc_start: 0.8625 (pp20) cc_final: 0.8289 (pp20) REVERT: S 82 MET cc_start: 0.7042 (pmm) cc_final: 0.6384 (ppp) REVERT: T 24 MET cc_start: 0.9256 (tpt) cc_final: 0.8634 (tpp) REVERT: T 32 LEU cc_start: 0.9423 (pp) cc_final: 0.9166 (pp) REVERT: T 73 ARG cc_start: 0.8326 (ptt-90) cc_final: 0.8018 (ptt-90) REVERT: 2 22 MET cc_start: 0.8879 (ttm) cc_final: 0.8532 (ttt) REVERT: 2 41 ARG cc_start: 0.9146 (tmm-80) cc_final: 0.8473 (ttp80) REVERT: 2 42 LEU cc_start: 0.9561 (mm) cc_final: 0.9341 (mm) REVERT: Z 18 LYS cc_start: 0.8176 (ptpp) cc_final: 0.7392 (tptp) outliers start: 0 outliers final: 0 residues processed: 232 average time/residue: 0.5706 time to fit residues: 225.8234 Evaluate side-chains 182 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 182 time to evaluate : 2.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 228 optimal weight: 10.0000 chunk 367 optimal weight: 10.0000 chunk 224 optimal weight: 10.0000 chunk 174 optimal weight: 3.9990 chunk 255 optimal weight: 30.0000 chunk 385 optimal weight: 10.0000 chunk 354 optimal weight: 10.0000 chunk 307 optimal weight: 10.0000 chunk 31 optimal weight: 0.4980 chunk 237 optimal weight: 20.0000 chunk 188 optimal weight: 10.0000 overall best weight: 6.8994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 142 ASN D 167 ASN ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN P 11 GLN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 70 HIS ** Y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 29 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8304 moved from start: 0.7947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 64644 Z= 0.265 Angle : 0.653 12.730 97623 Z= 0.330 Chirality : 0.036 0.326 12631 Planarity : 0.005 0.055 4596 Dihedral : 23.996 179.845 32688 Min Nonbonded Distance : 1.969 Molprobity Statistics. All-atom Clashscore : 29.14 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.66 % Favored : 91.23 % Rotamer: Outliers : 0.00 % Allowed : 0.26 % Favored : 99.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.02 (0.19), residues: 1812 helix: -0.19 (0.22), residues: 509 sheet: -1.51 (0.28), residues: 328 loop : -1.94 (0.19), residues: 975 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP D 125 HIS 0.014 0.002 HIS J 47 PHE 0.021 0.002 PHE Q 100 TYR 0.017 0.002 TYR 0 47 ARG 0.013 0.001 ARG 2 33 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3624 Ramachandran restraints generated. 1812 Oldfield, 0 Emsley, 1812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 240 time to evaluate : 2.423 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 184 GLU cc_start: 0.8520 (pt0) cc_final: 0.8239 (pt0) REVERT: D 108 ASP cc_start: 0.7922 (m-30) cc_final: 0.7090 (p0) REVERT: D 161 MET cc_start: 0.8422 (tpt) cc_final: 0.8161 (tpt) REVERT: D 175 LEU cc_start: 0.9226 (mt) cc_final: 0.9024 (mt) REVERT: D 204 LYS cc_start: 0.9382 (mtmt) cc_final: 0.9001 (mtpp) REVERT: J 49 ASP cc_start: 0.8874 (m-30) cc_final: 0.7968 (t0) REVERT: J 92 MET cc_start: 0.8668 (ptp) cc_final: 0.8441 (ptp) REVERT: J 108 MET cc_start: 0.9172 (mmp) cc_final: 0.8941 (mmp) REVERT: J 109 LEU cc_start: 0.9571 (tp) cc_final: 0.9276 (tt) REVERT: K 20 MET cc_start: 0.5438 (mmp) cc_final: 0.4669 (tpp) REVERT: N 20 MET cc_start: 0.9398 (ttt) cc_final: 0.8895 (tpp) REVERT: N 72 ASP cc_start: 0.9150 (t0) cc_final: 0.8715 (t70) REVERT: P 8 GLU cc_start: 0.9068 (tt0) cc_final: 0.8551 (tm-30) REVERT: Q 48 ASP cc_start: 0.8785 (m-30) cc_final: 0.8500 (m-30) REVERT: Q 60 TRP cc_start: 0.9275 (m-10) cc_final: 0.8837 (m-10) REVERT: R 37 GLU cc_start: 0.9055 (mp0) cc_final: 0.8708 (pm20) REVERT: R 39 LEU cc_start: 0.9152 (tp) cc_final: 0.8943 (tp) REVERT: R 87 GLN cc_start: 0.8609 (pp30) cc_final: 0.8293 (pp30) REVERT: S 78 GLU cc_start: 0.8606 (pp20) cc_final: 0.8287 (pp20) REVERT: S 82 MET cc_start: 0.6821 (pmm) cc_final: 0.6214 (ppp) REVERT: T 24 MET cc_start: 0.9235 (tpt) cc_final: 0.8670 (tpt) REVERT: T 32 LEU cc_start: 0.9341 (pp) cc_final: 0.9112 (pp) REVERT: T 73 ARG cc_start: 0.8465 (ptt-90) cc_final: 0.8156 (ptt-90) REVERT: Y 1 MET cc_start: 0.8483 (tmm) cc_final: 0.7868 (tmm) REVERT: 0 9 ARG cc_start: 0.9210 (mtm-85) cc_final: 0.8771 (mpp80) REVERT: 2 22 MET cc_start: 0.8890 (ttm) cc_final: 0.8510 (ttt) REVERT: 2 33 ARG cc_start: 0.9691 (ttm110) cc_final: 0.9266 (mtm-85) REVERT: 2 41 ARG cc_start: 0.9147 (tmm-80) cc_final: 0.8490 (ttp80) REVERT: Z 18 LYS cc_start: 0.8098 (ptpp) cc_final: 0.7424 (mmtt) outliers start: 0 outliers final: 0 residues processed: 240 average time/residue: 0.5710 time to fit residues: 233.8238 Evaluate side-chains 200 residues out of total 1516 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 200 time to evaluate : 2.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 387 random chunks: chunk 243 optimal weight: 30.0000 chunk 327 optimal weight: 10.0000 chunk 94 optimal weight: 0.9990 chunk 283 optimal weight: 20.0000 chunk 45 optimal weight: 10.0000 chunk 85 optimal weight: 9.9990 chunk 307 optimal weight: 10.0000 chunk 128 optimal weight: 9.9990 chunk 315 optimal weight: 30.0000 chunk 38 optimal weight: 8.9990 chunk 56 optimal weight: 4.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 86 GLN ** Y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3367 r_free = 0.3367 target = 0.056007 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.041739 restraints weight = 556782.549| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3002 r_free = 0.3002 target = 0.042744 restraints weight = 242651.544| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 56)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.043350 restraints weight = 158349.604| |-----------------------------------------------------------------------------| r_work (final): 0.2973 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.7980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 64644 Z= 0.272 Angle : 0.653 12.317 97623 Z= 0.329 Chirality : 0.036 0.327 12631 Planarity : 0.005 0.065 4596 Dihedral : 23.937 178.641 32688 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 30.64 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.66 % Favored : 90.23 % Rotamer: Outliers : 0.00 % Allowed : 0.66 % Favored : 99.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.96 (0.19), residues: 1812 helix: -0.04 (0.22), residues: 509 sheet: -1.52 (0.27), residues: 332 loop : -1.94 (0.19), residues: 971 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP D 125 HIS 0.014 0.002 HIS J 47 PHE 0.022 0.002 PHE Z 52 TYR 0.020 0.002 TYR S 38 ARG 0.013 0.001 ARG 2 33 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6612.57 seconds wall clock time: 122 minutes 38.96 seconds (7358.96 seconds total)