Starting phenix.real_space_refine on Fri Sep 27 17:12:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sae_24950/09_2024/7sae_24950.cif" } resolution = 3.0 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= -0.000 sd= 0.003 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 2434 5.49 5 S 52 5.16 5 C 33503 2.51 5 N 12804 2.21 5 O 19778 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 79 residue(s): 1.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 68571 Number of models: 1 Model: "" Number of chains: 19 Chain: "A" Number of atoms: 52303 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2434, 52303 Classifications: {'RNA': 2434} Modifications used: {'rna2p_pur': 254, 'rna2p_pyr': 126, 'rna3p_pur': 1176, 'rna3p_pyr': 878} Link IDs: {'rna2p': 380, 'rna3p': 2053} Chain breaks: 5 Chain: "C" Number of atoms: 2052 Number of conformers: 1 Conformer: "" Number of residues, atoms: 267, 2052 Classifications: {'peptide': 267} Link IDs: {'PTRANS': 16, 'TRANS': 250} Chain breaks: 1 Chain: "D" Number of atoms: 1354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1354 Classifications: {'peptide': 179} Link IDs: {'PTRANS': 6, 'TRANS': 172} Chain breaks: 1 Chain: "E" Number of atoms: 1561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1561 Classifications: {'peptide': 205} Link IDs: {'PTRANS': 7, 'TRANS': 197} Chain: "J" Number of atoms: 1123 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1123 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 8, 'TRANS': 133} Chain: "K" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 920 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 4, 'TRANS': 117} Chain: "L" Number of atoms: 973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 973 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 4, 'TRANS': 125} Chain breaks: 1 Chain: "N" Number of atoms: 953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 953 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 2, 'TRANS': 116} Chain: "P" Number of atoms: 936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 936 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "Q" Number of atoms: 940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 940 Classifications: {'peptide': 117} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 780 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 3, 'TRANS': 97} Chain: "S" Number of atoms: 842 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 842 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 5, 'TRANS': 103} Chain: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 741 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "U" Number of atoms: 754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 754 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 6, 'TRANS': 93} Chain: "V" Number of atoms: 561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 561 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 2, 'TRANS': 69} Chain: "Z" Number of atoms: 455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 455 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 1, 'TRANS': 56} Chain: "b" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 426 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 3, 'TRANS': 50} Chain: "Y" Number of atoms: 530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 530 Classifications: {'peptide': 65} Link IDs: {'TRANS': 64} Chain: "d" Number of atoms: 367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 367 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 1, 'TRANS': 42} Time building chain proxies: 28.70, per 1000 atoms: 0.42 Number of scatterers: 68571 At special positions: 0 Unit cell: (208.62, 196.65, 208.62, 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 52 16.00 P 2434 15.00 O 19778 8.00 N 12804 7.00 C 33503 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 11.00 Conformation dependent library (CDL) restraints added in 2.2 seconds 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3796 Finding SS restraints... Secondary structure from input PDB file: 56 helices and 33 sheets defined 25.3% alpha, 19.5% beta 722 base pairs and 1351 stacking pairs defined. Time for finding SS restraints: 23.80 Creating SS restraints... Processing helix chain 'C' and resid 30 through 32 No H-bonds generated for 'chain 'C' and resid 30 through 32' Processing helix chain 'C' and resid 197 through 203 removed outlier: 3.621A pdb=" N HIS C 200 " --> pdb=" O ASN C 197 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU C 201 " --> pdb=" O GLU C 198 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE C 203 " --> pdb=" O HIS C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 209 through 214 removed outlier: 3.758A pdb=" N LYS C 214 " --> pdb=" O ARG C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 264 through 268 removed outlier: 3.536A pdb=" N ASP C 267 " --> pdb=" O ASN C 264 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LYS C 268 " --> pdb=" O LYS C 265 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 264 through 268' Processing helix chain 'D' and resid 62 through 69 removed outlier: 3.917A pdb=" N VAL D 69 " --> pdb=" O GLU D 65 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 91 removed outlier: 3.869A pdb=" N TYR D 91 " --> pdb=" O MET D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 102 removed outlier: 3.652A pdb=" N ILE D 101 " --> pdb=" O LYS D 98 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE D 102 " --> pdb=" O VAL D 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 98 through 102' Processing helix chain 'D' and resid 121 through 126 Processing helix chain 'E' and resid 31 through 43 removed outlier: 4.017A pdb=" N ASP E 35 " --> pdb=" O SER E 31 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA E 42 " --> pdb=" O LEU E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 102 through 116 removed outlier: 3.590A pdb=" N ARG E 107 " --> pdb=" O LYS E 103 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ILE E 110 " --> pdb=" O ARG E 106 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL E 113 " --> pdb=" O ALA E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 135 through 146 removed outlier: 3.783A pdb=" N MET E 139 " --> pdb=" O LYS E 135 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ALA E 141 " --> pdb=" O LYS E 137 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS E 144 " --> pdb=" O ALA E 140 " (cutoff:3.500A) Processing helix chain 'E' and resid 161 through 166 Processing helix chain 'E' and resid 182 through 187 Processing helix chain 'E' and resid 188 through 190 No H-bonds generated for 'chain 'E' and resid 188 through 190' Processing helix chain 'E' and resid 195 through 206 removed outlier: 3.624A pdb=" N VAL E 199 " --> pdb=" O THR E 195 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU E 200 " --> pdb=" O LYS E 196 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS E 201 " --> pdb=" O ALA E 197 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU E 204 " --> pdb=" O GLU E 200 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL E 205 " --> pdb=" O LYS E 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 39 removed outlier: 3.639A pdb=" N SER J 30 " --> pdb=" O LEU J 26 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER J 31 " --> pdb=" O GLY J 27 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N GLU J 32 " --> pdb=" O ARG J 28 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG J 38 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 63 removed outlier: 3.684A pdb=" N LYS J 62 " --> pdb=" O ASN J 59 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE J 63 " --> pdb=" O ALA J 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 59 through 63' Processing helix chain 'J' and resid 68 through 73 removed outlier: 3.611A pdb=" N LYS J 73 " --> pdb=" O LYS J 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 90 through 95 Processing helix chain 'J' and resid 97 through 108 removed outlier: 3.626A pdb=" N MET J 101 " --> pdb=" O TYR J 97 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU J 102 " --> pdb=" O PRO J 98 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU J 103 " --> pdb=" O GLU J 99 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA J 105 " --> pdb=" O MET J 101 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE J 106 " --> pdb=" O LEU J 102 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLY J 108 " --> pdb=" O LEU J 104 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 119 Processing helix chain 'L' and resid 22 through 26 removed outlier: 3.927A pdb=" N SER L 25 " --> pdb=" O GLY L 22 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY L 26 " --> pdb=" O ILE L 23 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 22 through 26' Processing helix chain 'L' and resid 56 through 61 removed outlier: 3.695A pdb=" N LEU L 61 " --> pdb=" O PHE L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.753A pdb=" N ASN L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 79 through 83' Processing helix chain 'L' and resid 92 through 99 removed outlier: 3.553A pdb=" N LEU L 97 " --> pdb=" O PRO L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 129 through 137 removed outlier: 4.252A pdb=" N GLU L 134 " --> pdb=" O ALA L 130 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA L 135 " --> pdb=" O SER L 131 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL L 136 " --> pdb=" O ALA L 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 28 removed outlier: 3.546A pdb=" N LYS N 14 " --> pdb=" O SER N 10 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASP N 19 " --> pdb=" O ALA N 15 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU N 24 " --> pdb=" O LEU N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 34 through 54 removed outlier: 3.621A pdb=" N GLU N 39 " --> pdb=" O THR N 35 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N SER N 42 " --> pdb=" O LYS N 38 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N VAL N 43 " --> pdb=" O GLU N 39 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU N 45 " --> pdb=" O ARG N 41 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LYS N 46 " --> pdb=" O SER N 42 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N MET N 47 " --> pdb=" O VAL N 43 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE N 48 " --> pdb=" O VAL N 44 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR N 49 " --> pdb=" O GLU N 45 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU N 50 " --> pdb=" O LYS N 46 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG N 53 " --> pdb=" O THR N 49 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY N 54 " --> pdb=" O LEU N 50 " (cutoff:3.500A) Processing helix chain 'N' and resid 55 through 63 removed outlier: 3.702A pdb=" N ARG N 59 " --> pdb=" O ASP N 55 " (cutoff:3.500A) Processing helix chain 'N' and resid 79 through 84 removed outlier: 3.545A pdb=" N LEU N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N PHE N 84 " --> pdb=" O LEU N 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 79 through 84' Processing helix chain 'P' and resid 6 through 10 Processing helix chain 'P' and resid 100 through 105 removed outlier: 3.589A pdb=" N LEU P 103 " --> pdb=" O LEU P 100 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG P 104 " --> pdb=" O TYR P 101 " (cutoff:3.500A) Processing helix chain 'Q' and resid 8 through 20 removed outlier: 3.929A pdb=" N LYS Q 12 " --> pdb=" O THR Q 8 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N VAL Q 17 " --> pdb=" O ARG Q 13 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 3.835A pdb=" N HIS Q 29 " --> pdb=" O GLY Q 26 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR Q 30 " --> pdb=" O SER Q 27 " (cutoff:3.500A) Processing helix chain 'Q' and resid 31 through 70 removed outlier: 5.053A pdb=" N GLN Q 37 " --> pdb=" O LYS Q 33 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LYS Q 54 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG Q 58 " --> pdb=" O LYS Q 54 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS Q 59 " --> pdb=" O ARG Q 55 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR Q 63 " --> pdb=" O LYS Q 59 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG Q 64 " --> pdb=" O LEU Q 60 " (cutoff:3.500A) Processing helix chain 'Q' and resid 75 through 84 removed outlier: 3.714A pdb=" N HIS Q 81 " --> pdb=" O SER Q 77 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N GLY Q 82 " --> pdb=" O ARG Q 78 " (cutoff:3.500A) Processing helix chain 'Q' and resid 94 through 98 removed outlier: 3.705A pdb=" N LEU Q 98 " --> pdb=" O LEU Q 95 " (cutoff:3.500A) Processing helix chain 'Q' and resid 102 through 112 removed outlier: 3.671A pdb=" N ASN Q 107 " --> pdb=" O LEU Q 103 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLN Q 108 " --> pdb=" O THR Q 104 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU Q 109 " --> pdb=" O ALA Q 105 " (cutoff:3.500A) Processing helix chain 'Q' and resid 113 through 118 removed outlier: 3.744A pdb=" N LEU Q 117 " --> pdb=" O ALA Q 113 " (cutoff:3.500A) Processing helix chain 'S' and resid 13 through 25 removed outlier: 4.260A pdb=" N LEU S 19 " --> pdb=" O ARG S 15 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N VAL S 20 " --> pdb=" O LYS S 16 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N MET S 21 " --> pdb=" O ALA S 17 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP S 22 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG S 25 " --> pdb=" O MET S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 38 removed outlier: 3.700A pdb=" N VAL S 33 " --> pdb=" O VAL S 29 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER S 34 " --> pdb=" O GLY S 30 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU S 38 " --> pdb=" O SER S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 43 through 62 removed outlier: 3.804A pdb=" N LYS S 49 " --> pdb=" O PRO S 45 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL S 50 " --> pdb=" O ILE S 46 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA S 56 " --> pdb=" O LYS S 52 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR S 62 " --> pdb=" O ALA S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 67 No H-bonds generated for 'chain 'S' and resid 65 through 67' Processing helix chain 'T' and resid 3 through 6 removed outlier: 3.510A pdb=" N ASP T 6 " --> pdb=" O ASP T 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 3 through 6' Processing helix chain 'T' and resid 16 through 21 Processing helix chain 'T' and resid 35 through 47 removed outlier: 3.629A pdb=" N VAL T 39 " --> pdb=" O ASN T 35 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS T 40 " --> pdb=" O LYS T 36 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ASP T 41 " --> pdb=" O THR T 37 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 27 removed outlier: 3.545A pdb=" N THR Z 22 " --> pdb=" O ASP Z 18 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU Z 26 " --> pdb=" O THR Z 22 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY Z 27 " --> pdb=" O VAL Z 23 " (cutoff:3.500A) Processing helix chain 'Z' and resid 40 through 50 removed outlier: 3.777A pdb=" N ARG Z 44 " --> pdb=" O ASN Z 40 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLY Z 45 " --> pdb=" O ALA Z 41 " (cutoff:3.500A) Processing helix chain 'b' and resid 9 through 15 removed outlier: 3.584A pdb=" N LYS b 13 " --> pdb=" O SER b 9 " (cutoff:3.500A) Processing helix chain 'b' and resid 16 through 20 removed outlier: 4.276A pdb=" N HIS b 19 " --> pdb=" O ARG b 16 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE b 20 " --> pdb=" O ARG b 17 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 16 through 20' Processing helix chain 'Y' and resid 10 through 15 removed outlier: 3.947A pdb=" N GLU Y 15 " --> pdb=" O THR Y 11 " (cutoff:3.500A) Processing helix chain 'Y' and resid 17 through 35 removed outlier: 3.592A pdb=" N ASN Y 27 " --> pdb=" O GLU Y 23 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA Y 33 " --> pdb=" O ARG Y 29 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR Y 34 " --> pdb=" O PHE Y 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 39 through 41 No H-bonds generated for 'chain 'Y' and resid 39 through 41' Processing helix chain 'Y' and resid 42 through 62 removed outlier: 3.561A pdb=" N LYS Y 48 " --> pdb=" O ARG Y 44 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA Y 49 " --> pdb=" O GLU Y 45 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA Y 51 " --> pdb=" O ARG Y 47 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL Y 56 " --> pdb=" O ARG Y 52 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG Y 60 " --> pdb=" O VAL Y 56 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU Y 61 " --> pdb=" O ILE Y 57 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 17 removed outlier: 4.238A pdb=" N VAL d 15 " --> pdb=" O LYS d 11 " (cutoff:3.500A) Processing helix chain 'd' and resid 26 through 38 removed outlier: 3.617A pdb=" N VAL d 30 " --> pdb=" O ASN d 26 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU d 31 " --> pdb=" O GLY d 27 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA d 32 " --> pdb=" O ARG d 28 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 3 through 5 Processing sheet with id=AA2, first strand: chain 'C' and resid 34 through 35 Processing sheet with id=AA3, first strand: chain 'C' and resid 101 through 105 removed outlier: 6.505A pdb=" N ILE C 91 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL C 81 " --> pdb=" O ILE C 91 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N LEU C 93 " --> pdb=" O ALA C 79 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 129 through 131 removed outlier: 6.736A pdb=" N VAL C 181 " --> pdb=" O VAL C 271 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 4 through 16 removed outlier: 5.880A pdb=" N LYS D 9 " --> pdb=" O GLU D 29 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N GLU D 29 " --> pdb=" O LYS D 9 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY D 11 " --> pdb=" O VAL D 27 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N LEU D 185 " --> pdb=" O VAL D 179 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL D 179 " --> pdb=" O LEU D 185 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LEU D 187 " --> pdb=" O VAL D 177 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLU D 175 " --> pdb=" O LYS D 189 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N THR D 170 " --> pdb=" O GLY D 112 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N GLY D 112 " --> pdb=" O THR D 170 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N GLN D 172 " --> pdb=" O VAL D 110 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL D 110 " --> pdb=" O GLN D 172 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL D 113 " --> pdb=" O LEU D 199 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LEU D 199 " --> pdb=" O VAL D 113 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE D 200 " --> pdb=" O GLY D 7 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 77 through 84 removed outlier: 6.597A pdb=" N LYS D 77 " --> pdb=" O ASP D 55 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N ASP D 55 " --> pdb=" O LYS D 77 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ALA D 48 " --> pdb=" O LYS D 38 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N LYS D 38 " --> pdb=" O ALA D 48 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLN D 50 " --> pdb=" O LEU D 36 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 118 through 120 removed outlier: 3.698A pdb=" N GLY D 118 " --> pdb=" O MET D 164 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 3 through 7 removed outlier: 3.935A pdb=" N LEU E 6 " --> pdb=" O GLY E 15 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N GLY E 15 " --> pdb=" O LEU E 6 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 123 through 125 removed outlier: 6.130A pdb=" N LEU E 153 " --> pdb=" O LEU E 193 " (cutoff:3.500A) removed outlier: 6.022A pdb=" N ILE E 154 " --> pdb=" O VAL E 176 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 123 through 125 removed outlier: 6.942A pdb=" N TRP J 16 " --> pdb=" O GLU J 139 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'J' and resid 74 through 78 Processing sheet with id=AB3, first strand: chain 'K' and resid 7 through 10 removed outlier: 3.729A pdb=" N VAL K 19 " --> pdb=" O LEU K 8 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N ARG K 17 " --> pdb=" O VAL K 10 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N ALA K 16 " --> pdb=" O ALA K 46 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N ALA K 46 " --> pdb=" O ALA K 16 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N GLU K 18 " --> pdb=" O LYS K 44 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL K 40 " --> pdb=" O ILE K 22 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N VAL K 24 " --> pdb=" O VAL K 38 " (cutoff:3.500A) removed outlier: 7.964A pdb=" N VAL K 38 " --> pdb=" O VAL K 24 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N ALA K 83 " --> pdb=" O VAL K 63 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N CYS K 84 " --> pdb=" O ARG K 7 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N LYS K 9 " --> pdb=" O CYS K 84 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N ILE K 86 " --> pdb=" O LYS K 9 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'K' and resid 102 through 103 removed outlier: 6.191A pdb=" N VAL K 102 " --> pdb=" O ILE K 122 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'L' and resid 75 through 78 removed outlier: 5.617A pdb=" N ALA L 75 " --> pdb=" O LYS L 110 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N LEU L 112 " --> pdb=" O ALA L 75 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N VAL L 77 " --> pdb=" O LEU L 112 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS L 127 " --> pdb=" O VAL L 109 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'L' and resid 90 through 91 removed outlier: 6.298A pdb=" N VAL L 91 " --> pdb=" O LYS L 124 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU L 144 " --> pdb=" O VAL L 123 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'N' and resid 29 through 33 removed outlier: 4.375A pdb=" N MET N 114 " --> pdb=" O LEU N 104 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'N' and resid 70 through 72 removed outlier: 6.888A pdb=" N GLN N 77 " --> pdb=" O ALA N 71 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'P' and resid 71 through 78 removed outlier: 6.430A pdb=" N THR P 63 " --> pdb=" O ILE P 51 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N ILE P 67 " --> pdb=" O GLU P 47 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N GLU P 47 " --> pdb=" O ILE P 67 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N THR P 28 " --> pdb=" O VAL P 89 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N VAL P 89 " --> pdb=" O THR P 28 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG P 30 " --> pdb=" O ILE P 87 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ILE P 87 " --> pdb=" O ARG P 30 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N HIS P 32 " --> pdb=" O ALA P 85 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'R' and resid 3 through 6 Processing sheet with id=AC2, first strand: chain 'R' and resid 19 through 22 removed outlier: 6.583A pdb=" N THR R 96 " --> pdb=" O VAL R 62 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N VAL R 62 " --> pdb=" O THR R 96 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N GLU R 98 " --> pdb=" O ALA R 60 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N ALA R 60 " --> pdb=" O GLU R 98 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N ILE R 100 " --> pdb=" O VAL R 58 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N VAL R 58 " --> pdb=" O ILE R 100 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'R' and resid 71 through 73 Processing sheet with id=AC4, first strand: chain 'S' and resid 3 through 6 removed outlier: 6.431A pdb=" N SER S 108 " --> pdb=" O ILE S 71 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N ILE S 71 " --> pdb=" O SER S 108 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'S' and resid 82 through 86 Processing sheet with id=AC6, first strand: chain 'T' and resid 8 through 11 removed outlier: 3.583A pdb=" N ARG T 10 " --> pdb=" O GLU T 29 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ARG T 77 " --> pdb=" O VAL T 30 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ARG T 76 " --> pdb=" O ASN T 58 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ASN T 58 " --> pdb=" O ARG T 76 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LYS T 78 " --> pdb=" O ILE T 56 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE T 56 " --> pdb=" O LYS T 78 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ILE T 80 " --> pdb=" O VAL T 54 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL T 54 " --> pdb=" O ILE T 80 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LYS T 82 " --> pdb=" O ASP T 52 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'T' and resid 63 through 64 Processing sheet with id=AC8, first strand: chain 'U' and resid 63 through 64 removed outlier: 7.262A pdb=" N ARG U 32 " --> pdb=" O ALA U 26 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N ALA U 26 " --> pdb=" O ARG U 32 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N LEU U 34 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'U' and resid 81 through 85 Processing sheet with id=AD1, first strand: chain 'V' and resid 30 through 31 removed outlier: 3.599A pdb=" N GLY V 30 " --> pdb=" O ARG V 47 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LEU V 67 " --> pdb=" O LEU V 45 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'V' and resid 54 through 55 Processing sheet with id=AD3, first strand: chain 'V' and resid 73 through 75 Processing sheet with id=AD4, first strand: chain 'Z' and resid 34 through 38 Processing sheet with id=AD5, first strand: chain 'b' and resid 27 through 29 Processing sheet with id=AD6, first strand: chain 'b' and resid 48 through 49 removed outlier: 3.525A pdb=" N LYS b 52 " --> pdb=" O TYR b 49 " (cutoff:3.500A) 393 hydrogen bonds defined for protein. 1110 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1837 hydrogen bonds 2976 hydrogen bond angles 0 basepair planarities 722 basepair parallelities 1351 stacking parallelities Total time for adding SS restraints: 94.10 Time building geometry restraints manager: 13.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 6433 1.31 - 1.43: 34302 1.43 - 1.56: 29362 1.56 - 1.68: 4863 1.68 - 1.80: 97 Bond restraints: 75057 Sorted by residual: bond pdb=" CG ARG Q 92 " pdb=" CD ARG Q 92 " ideal model delta sigma weight residual 1.520 1.446 0.074 3.00e-02 1.11e+03 6.07e+00 bond pdb=" C THR D 74 " pdb=" N ALA D 75 " ideal model delta sigma weight residual 1.330 1.362 -0.032 1.47e-02 4.63e+03 4.73e+00 bond pdb=" N9 A A1697 " pdb=" C8 A A1697 " ideal model delta sigma weight residual 1.373 1.330 0.043 2.00e-02 2.50e+03 4.73e+00 bond pdb=" N9 A A1832 " pdb=" C8 A A1832 " ideal model delta sigma weight residual 1.373 1.331 0.042 2.00e-02 2.50e+03 4.40e+00 bond pdb=" C5' U A 881 " pdb=" C4' U A 881 " ideal model delta sigma weight residual 1.508 1.539 -0.031 1.50e-02 4.44e+03 4.34e+00 ... (remaining 75052 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.94: 111151 2.94 - 5.87: 2017 5.87 - 8.81: 243 8.81 - 11.74: 25 11.74 - 14.68: 4 Bond angle restraints: 113440 Sorted by residual: angle pdb=" N ARG R 75 " pdb=" CA ARG R 75 " pdb=" C ARG R 75 " ideal model delta sigma weight residual 110.91 119.27 -8.36 1.17e+00 7.31e-01 5.10e+01 angle pdb=" O3' C A 880 " pdb=" P U A 881 " pdb=" O5' U A 881 " ideal model delta sigma weight residual 104.00 114.55 -10.55 1.50e+00 4.44e-01 4.94e+01 angle pdb=" C THR D 74 " pdb=" N ALA D 75 " pdb=" CA ALA D 75 " ideal model delta sigma weight residual 120.68 130.31 -9.63 1.52e+00 4.33e-01 4.01e+01 angle pdb=" N ILE C 133 " pdb=" CA ILE C 133 " pdb=" C ILE C 133 " ideal model delta sigma weight residual 113.47 107.57 5.90 1.01e+00 9.80e-01 3.41e+01 angle pdb=" C3' C A1652 " pdb=" O3' C A1652 " pdb=" P A A1653 " ideal model delta sigma weight residual 120.20 127.92 -7.72 1.50e+00 4.44e-01 2.65e+01 ... (remaining 113435 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 41810 35.99 - 71.98: 5615 71.98 - 107.97: 589 107.97 - 143.96: 28 143.96 - 179.95: 34 Dihedral angle restraints: 48076 sinusoidal: 42167 harmonic: 5909 Sorted by residual: dihedral pdb=" C5' U A 837 " pdb=" C4' U A 837 " pdb=" C3' U A 837 " pdb=" O3' U A 837 " ideal model delta sinusoidal sigma weight residual 147.00 75.90 71.10 1 8.00e+00 1.56e-02 1.01e+02 dihedral pdb=" C4' U A 837 " pdb=" C3' U A 837 " pdb=" C2' U A 837 " pdb=" C1' U A 837 " ideal model delta sinusoidal sigma weight residual -35.00 33.06 -68.06 1 8.00e+00 1.56e-02 9.40e+01 dihedral pdb=" O4' U A 633 " pdb=" C1' U A 633 " pdb=" N1 U A 633 " pdb=" C2 U A 633 " ideal model delta sinusoidal sigma weight residual -160.00 19.95 -179.95 1 1.50e+01 4.44e-03 8.53e+01 ... (remaining 48073 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.100: 13655 0.100 - 0.199: 882 0.199 - 0.299: 85 0.299 - 0.398: 30 0.398 - 0.498: 6 Chirality restraints: 14658 Sorted by residual: chirality pdb=" C3' G A 649 " pdb=" C4' G A 649 " pdb=" O3' G A 649 " pdb=" C2' G A 649 " both_signs ideal model delta sigma weight residual False -2.48 -1.98 -0.50 2.00e-01 2.50e+01 6.20e+00 chirality pdb=" C3' U A 837 " pdb=" C4' U A 837 " pdb=" O3' U A 837 " pdb=" C2' U A 837 " both_signs ideal model delta sigma weight residual False -2.74 -2.26 -0.49 2.00e-01 2.50e+01 5.94e+00 chirality pdb=" C3' U A2716 " pdb=" C4' U A2716 " pdb=" O3' U A2716 " pdb=" C2' U A2716 " both_signs ideal model delta sigma weight residual False -2.48 -1.99 -0.49 2.00e-01 2.50e+01 5.94e+00 ... (remaining 14655 not shown) Planarity restraints: 5266 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G A 648 " 0.070 2.00e-02 2.50e+03 3.08e-02 2.84e+01 pdb=" N9 G A 648 " -0.075 2.00e-02 2.50e+03 pdb=" C8 G A 648 " -0.011 2.00e-02 2.50e+03 pdb=" N7 G A 648 " 0.000 2.00e-02 2.50e+03 pdb=" C5 G A 648 " -0.001 2.00e-02 2.50e+03 pdb=" C6 G A 648 " 0.017 2.00e-02 2.50e+03 pdb=" O6 G A 648 " 0.016 2.00e-02 2.50e+03 pdb=" N1 G A 648 " 0.001 2.00e-02 2.50e+03 pdb=" C2 G A 648 " -0.002 2.00e-02 2.50e+03 pdb=" N2 G A 648 " -0.003 2.00e-02 2.50e+03 pdb=" N3 G A 648 " -0.006 2.00e-02 2.50e+03 pdb=" C4 G A 648 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C A 718 " 0.062 2.00e-02 2.50e+03 3.28e-02 2.42e+01 pdb=" N1 C A 718 " -0.072 2.00e-02 2.50e+03 pdb=" C2 C A 718 " -0.008 2.00e-02 2.50e+03 pdb=" O2 C A 718 " -0.004 2.00e-02 2.50e+03 pdb=" N3 C A 718 " 0.008 2.00e-02 2.50e+03 pdb=" C4 C A 718 " 0.010 2.00e-02 2.50e+03 pdb=" N4 C A 718 " 0.015 2.00e-02 2.50e+03 pdb=" C5 C A 718 " 0.000 2.00e-02 2.50e+03 pdb=" C6 C A 718 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G A1245 " 0.062 2.00e-02 2.50e+03 2.68e-02 2.15e+01 pdb=" N9 G A1245 " -0.063 2.00e-02 2.50e+03 pdb=" C8 G A1245 " -0.006 2.00e-02 2.50e+03 pdb=" N7 G A1245 " 0.003 2.00e-02 2.50e+03 pdb=" C5 G A1245 " 0.002 2.00e-02 2.50e+03 pdb=" C6 G A1245 " 0.008 2.00e-02 2.50e+03 pdb=" O6 G A1245 " 0.013 2.00e-02 2.50e+03 pdb=" N1 G A1245 " 0.005 2.00e-02 2.50e+03 pdb=" C2 G A1245 " 0.003 2.00e-02 2.50e+03 pdb=" N2 G A1245 " 0.001 2.00e-02 2.50e+03 pdb=" N3 G A1245 " -0.017 2.00e-02 2.50e+03 pdb=" C4 G A1245 " -0.012 2.00e-02 2.50e+03 ... (remaining 5263 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 14421 2.78 - 3.31: 48959 3.31 - 3.84: 135131 3.84 - 4.37: 170975 4.37 - 4.90: 227943 Nonbonded interactions: 597429 Sorted by model distance: nonbonded pdb=" O2' U A 615 " pdb=" OP2 G A 617 " model vdw 2.251 3.040 nonbonded pdb=" O2' G A 906 " pdb=" O6 G A 963 " model vdw 2.256 3.040 nonbonded pdb=" O SER D 208 " pdb=" OG SER D 208 " model vdw 2.258 3.040 nonbonded pdb=" O2 C A1862 " pdb=" N2 G A2001 " model vdw 2.273 2.496 nonbonded pdb=" O2' G A 792 " pdb=" O2' G A 795 " model vdw 2.280 3.040 ... (remaining 597424 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.370 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: 2.160 Check model and map are aligned: 0.390 Set scattering table: 0.490 Process input model: 190.210 Find NCS groups from input model: 0.520 Set up NCS constraints: 0.170 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: 0.020 Load rotamer database and sin/cos tables:10.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 209.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7508 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.094 75057 Z= 0.485 Angle : 0.994 14.675 113440 Z= 0.503 Chirality : 0.055 0.498 14658 Planarity : 0.007 0.111 5266 Dihedral : 24.294 179.949 44280 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 2.73 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.81 % Favored : 92.09 % Rotamer: Outliers : 0.29 % Allowed : 8.12 % Favored : 91.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % Twisted General : 0.10 % 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: -4.37 (0.14), residues: 2048 helix: -3.99 (0.14), residues: 451 sheet: -1.96 (0.23), residues: 431 loop : -2.89 (0.14), residues: 1166 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP C 250 HIS 0.011 0.002 HIS Z 37 PHE 0.021 0.003 PHE D 119 TYR 0.016 0.002 TYR N 3 ARG 0.009 0.001 ARG Q 92 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 298 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 293 time to evaluate : 2.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 247 MET cc_start: 0.5526 (ppp) cc_final: 0.4859 (ttp) REVERT: N 23 ASP cc_start: 0.7892 (m-30) cc_final: 0.7688 (m-30) REVERT: N 76 ASN cc_start: 0.7971 (t0) cc_final: 0.7659 (t0) REVERT: R 52 THR cc_start: 0.8731 (m) cc_final: 0.8493 (p) REVERT: Y 4 ASN cc_start: 0.7801 (p0) cc_final: 0.7577 (p0) outliers start: 5 outliers final: 2 residues processed: 298 average time/residue: 1.6996 time to fit residues: 648.9214 Evaluate side-chains 244 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 242 time to evaluate : 2.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain K residue 58 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 374 optimal weight: 5.9990 chunk 336 optimal weight: 6.9990 chunk 186 optimal weight: 50.0000 chunk 114 optimal weight: 7.9990 chunk 227 optimal weight: 20.0000 chunk 179 optimal weight: 10.0000 chunk 348 optimal weight: 2.9990 chunk 134 optimal weight: 10.0000 chunk 211 optimal weight: 30.0000 chunk 259 optimal weight: 8.9990 chunk 403 optimal weight: 1.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 58 HIS C 95 ASN ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN C 230 HIS ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 HIS E 75 GLN E 121 ASN E 189 HIS J 131 HIS K 4 GLN L 38 GLN L 78 ASN P 32 HIS Q 37 GLN Q 81 HIS Q 107 ASN R 81 ASN R 86 GLN S 102 HIS U 64 HIS V 37 GLN V 58 ASN b 40 HIS b 55 ASN d 9 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.1303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 75057 Z= 0.259 Angle : 0.636 9.161 113440 Z= 0.331 Chirality : 0.038 0.442 14658 Planarity : 0.005 0.110 5266 Dihedral : 24.642 179.650 40081 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 4.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.01 % Favored : 93.99 % Rotamer: Outliers : 2.01 % Allowed : 13.87 % Favored : 84.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % Twisted General : 0.05 % 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: -3.40 (0.16), residues: 2048 helix: -2.67 (0.19), residues: 467 sheet: -1.46 (0.24), residues: 435 loop : -2.43 (0.15), residues: 1146 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 213 HIS 0.004 0.001 HIS R 74 PHE 0.011 0.001 PHE D 119 TYR 0.011 0.001 TYR C 83 ARG 0.010 0.001 ARG T 68 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 264 time to evaluate : 2.579 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 247 MET cc_start: 0.5773 (ppp) cc_final: 0.5017 (tpp) REVERT: N 76 ASN cc_start: 0.7967 (t0) cc_final: 0.7713 (t0) REVERT: N 102 MET cc_start: 0.7999 (OUTLIER) cc_final: 0.7596 (mtp) REVERT: R 28 GLU cc_start: 0.7096 (pm20) cc_final: 0.6324 (pm20) REVERT: V 85 LYS cc_start: 0.7592 (mtpt) cc_final: 0.7373 (mtmt) outliers start: 35 outliers final: 17 residues processed: 281 average time/residue: 1.5714 time to fit residues: 576.2922 Evaluate side-chains 264 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 246 time to evaluate : 2.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 72 ASP Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 55 MET Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain N residue 117 ILE Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 55 SER Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 224 optimal weight: 10.0000 chunk 125 optimal weight: 10.0000 chunk 335 optimal weight: 3.9990 chunk 274 optimal weight: 6.9990 chunk 111 optimal weight: 10.0000 chunk 403 optimal weight: 7.9990 chunk 436 optimal weight: 5.9990 chunk 359 optimal weight: 10.0000 chunk 400 optimal weight: 9.9990 chunk 137 optimal weight: 10.0000 chunk 324 optimal weight: 6.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN C 232 HIS ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 179 ASN ** K 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 32 HIS S 68 ASN Y 31 GLN Y 36 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.1529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 75057 Z= 0.307 Angle : 0.648 11.457 113440 Z= 0.336 Chirality : 0.039 0.347 14658 Planarity : 0.005 0.104 5266 Dihedral : 24.567 179.647 40079 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.84 % Favored : 93.16 % Rotamer: Outliers : 3.22 % Allowed : 14.91 % Favored : 81.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % Twisted General : 0.05 % 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: -2.85 (0.17), residues: 2048 helix: -1.96 (0.22), residues: 465 sheet: -1.15 (0.25), residues: 426 loop : -2.19 (0.16), residues: 1157 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP C 213 HIS 0.006 0.001 HIS R 74 PHE 0.015 0.002 PHE V 38 TYR 0.012 0.001 TYR C 83 ARG 0.008 0.000 ARG T 65 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 317 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 261 time to evaluate : 2.575 Fit side-chains revert: symmetry clash REVERT: C 247 MET cc_start: 0.5890 (ppp) cc_final: 0.4965 (tpt) REVERT: E 158 ASP cc_start: 0.7528 (p0) cc_final: 0.7104 (p0) REVERT: N 76 ASN cc_start: 0.7927 (t0) cc_final: 0.7639 (t0) REVERT: N 102 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7649 (mtp) REVERT: V 61 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.7468 (ttp80) outliers start: 56 outliers final: 24 residues processed: 293 average time/residue: 1.5398 time to fit residues: 592.3826 Evaluate side-chains 271 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 245 time to evaluate : 2.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 72 ASP Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 55 MET Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 58 ASN Chi-restraints excluded: chain V residue 35 ASP Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 61 ARG Chi-restraints excluded: chain V residue 65 ASP Chi-restraints excluded: chain Z residue 55 SER Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 399 optimal weight: 8.9990 chunk 303 optimal weight: 7.9990 chunk 209 optimal weight: 50.0000 chunk 44 optimal weight: 30.0000 chunk 192 optimal weight: 20.0000 chunk 271 optimal weight: 5.9990 chunk 405 optimal weight: 10.0000 chunk 429 optimal weight: 9.9990 chunk 211 optimal weight: 30.0000 chunk 384 optimal weight: 5.9990 chunk 115 optimal weight: 10.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN C 226 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 110 ASN P 32 HIS Q 101 ASN S 68 ASN Y 36 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.1672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 75057 Z= 0.364 Angle : 0.672 14.299 113440 Z= 0.347 Chirality : 0.041 0.335 14658 Planarity : 0.005 0.106 5266 Dihedral : 24.547 179.620 40079 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 4.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 3.17 % Allowed : 16.52 % Favored : 80.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -2.55 (0.17), residues: 2048 helix: -1.60 (0.23), residues: 463 sheet: -1.02 (0.25), residues: 425 loop : -2.03 (0.16), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP Q 61 HIS 0.007 0.001 HIS R 74 PHE 0.015 0.002 PHE D 119 TYR 0.011 0.001 TYR C 83 ARG 0.007 0.000 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 313 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 258 time to evaluate : 2.603 Fit side-chains revert: symmetry clash REVERT: C 247 MET cc_start: 0.5876 (ppp) cc_final: 0.5013 (tpp) REVERT: D 21 ASP cc_start: 0.7640 (m-30) cc_final: 0.7438 (m-30) REVERT: E 158 ASP cc_start: 0.7514 (p0) cc_final: 0.7110 (p0) REVERT: N 76 ASN cc_start: 0.7919 (t0) cc_final: 0.7638 (t0) REVERT: N 102 MET cc_start: 0.8073 (OUTLIER) cc_final: 0.7657 (mtp) REVERT: Q 89 GLU cc_start: 0.8045 (pp20) cc_final: 0.7656 (pp20) REVERT: V 61 ARG cc_start: 0.7851 (OUTLIER) cc_final: 0.7480 (ttp80) outliers start: 55 outliers final: 26 residues processed: 291 average time/residue: 1.5174 time to fit residues: 578.3019 Evaluate side-chains 271 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 243 time to evaluate : 2.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 72 ASP Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 61 ARG Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 55 SER Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 357 optimal weight: 0.0070 chunk 243 optimal weight: 0.0570 chunk 6 optimal weight: 10.0000 chunk 319 optimal weight: 5.9990 chunk 177 optimal weight: 20.0000 chunk 366 optimal weight: 10.0000 chunk 296 optimal weight: 0.9990 chunk 0 optimal weight: 10.0000 chunk 219 optimal weight: 50.0000 chunk 385 optimal weight: 5.9990 chunk 108 optimal weight: 30.0000 overall best weight: 2.6122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 GLN D 33 ASN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 32 HIS S 68 ASN Y 36 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.1779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 75057 Z= 0.165 Angle : 0.621 15.864 113440 Z= 0.323 Chirality : 0.037 0.332 14658 Planarity : 0.005 0.121 5266 Dihedral : 24.597 179.866 40079 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.05 % Favored : 93.95 % Rotamer: Outliers : 2.71 % Allowed : 17.62 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -2.29 (0.17), residues: 2048 helix: -1.24 (0.24), residues: 462 sheet: -0.90 (0.25), residues: 426 loop : -1.91 (0.16), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP Q 61 HIS 0.003 0.001 HIS R 74 PHE 0.010 0.001 PHE Q 47 TYR 0.023 0.001 TYR V 46 ARG 0.012 0.000 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 305 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 258 time to evaluate : 2.618 Fit side-chains revert: symmetry clash REVERT: C 247 MET cc_start: 0.5831 (ppp) cc_final: 0.5052 (tpp) REVERT: E 158 ASP cc_start: 0.7453 (p0) cc_final: 0.7079 (p0) REVERT: N 102 MET cc_start: 0.7987 (OUTLIER) cc_final: 0.7563 (mtp) REVERT: R 100 ILE cc_start: 0.8758 (mt) cc_final: 0.8370 (mt) outliers start: 47 outliers final: 21 residues processed: 285 average time/residue: 1.5893 time to fit residues: 592.3307 Evaluate side-chains 264 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 242 time to evaluate : 2.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain T residue 52 ASP Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain b residue 11 MET Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 144 optimal weight: 20.0000 chunk 386 optimal weight: 10.0000 chunk 84 optimal weight: 10.0000 chunk 251 optimal weight: 10.0000 chunk 105 optimal weight: 50.0000 chunk 429 optimal weight: 10.0000 chunk 356 optimal weight: 0.0470 chunk 198 optimal weight: 40.0000 chunk 35 optimal weight: 10.0000 chunk 142 optimal weight: 10.0000 chunk 225 optimal weight: 10.0000 overall best weight: 8.0094 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN C 226 ASN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 110 ASN S 68 ASN U 39 ASN Y 36 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.1806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.088 75057 Z= 0.372 Angle : 0.682 15.453 113440 Z= 0.351 Chirality : 0.041 0.307 14658 Planarity : 0.005 0.117 5266 Dihedral : 24.519 179.501 40079 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 4.98 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.93 % Favored : 93.02 % Rotamer: Outliers : 2.88 % Allowed : 18.54 % Favored : 78.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -2.27 (0.17), residues: 2048 helix: -1.21 (0.23), residues: 469 sheet: -0.87 (0.26), residues: 425 loop : -1.92 (0.16), residues: 1154 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP J 16 HIS 0.007 0.001 HIS R 74 PHE 0.016 0.002 PHE D 119 TYR 0.019 0.001 TYR V 46 ARG 0.013 0.000 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 258 time to evaluate : 2.664 Fit side-chains REVERT: C 247 MET cc_start: 0.5814 (ppp) cc_final: 0.4997 (ttp) REVERT: D 183 ARG cc_start: 0.7969 (mtp85) cc_final: 0.7614 (mtp85) REVERT: E 158 ASP cc_start: 0.7535 (p0) cc_final: 0.7162 (p0) REVERT: N 102 MET cc_start: 0.8060 (OUTLIER) cc_final: 0.7637 (mtp) REVERT: V 29 LEU cc_start: 0.8776 (mm) cc_final: 0.8522 (mm) REVERT: d 1 MET cc_start: 0.4682 (mmt) cc_final: 0.4343 (mmt) outliers start: 50 outliers final: 27 residues processed: 287 average time/residue: 1.5792 time to fit residues: 593.6036 Evaluate side-chains 274 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 246 time to evaluate : 2.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain T residue 31 ASP Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 58 ASN Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 414 optimal weight: 10.0000 chunk 48 optimal weight: 10.0000 chunk 244 optimal weight: 8.9990 chunk 313 optimal weight: 20.0000 chunk 243 optimal weight: 7.9990 chunk 361 optimal weight: 9.9990 chunk 239 optimal weight: 10.0000 chunk 427 optimal weight: 10.0000 chunk 267 optimal weight: 40.0000 chunk 260 optimal weight: 6.9990 chunk 197 optimal weight: 20.0000 overall best weight: 8.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 110 ASN Q 101 ASN S 68 ASN Y 36 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7539 moved from start: 0.1894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.097 75057 Z= 0.408 Angle : 0.699 9.247 113440 Z= 0.359 Chirality : 0.042 0.316 14658 Planarity : 0.006 0.137 5266 Dihedral : 24.514 179.673 40079 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.28 % Favored : 92.68 % Rotamer: Outliers : 3.05 % Allowed : 19.52 % Favored : 77.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % Twisted General : 0.10 % 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: -2.21 (0.17), residues: 2048 helix: -1.18 (0.23), residues: 465 sheet: -0.89 (0.25), residues: 437 loop : -1.84 (0.17), residues: 1146 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Q 61 HIS 0.008 0.001 HIS R 74 PHE 0.015 0.002 PHE D 119 TYR 0.019 0.001 TYR V 46 ARG 0.015 0.001 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 303 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 250 time to evaluate : 2.605 Fit side-chains REVERT: C 247 MET cc_start: 0.5849 (ppp) cc_final: 0.5040 (ttp) REVERT: C 274 ARG cc_start: 0.7817 (OUTLIER) cc_final: 0.6695 (ptm-80) REVERT: E 158 ASP cc_start: 0.7542 (p0) cc_final: 0.7177 (p0) REVERT: N 102 MET cc_start: 0.8058 (OUTLIER) cc_final: 0.7621 (mtp) REVERT: V 29 LEU cc_start: 0.8741 (mm) cc_final: 0.8490 (mm) REVERT: V 61 ARG cc_start: 0.7838 (OUTLIER) cc_final: 0.7468 (ttp80) REVERT: V 79 ARG cc_start: 0.5493 (OUTLIER) cc_final: 0.5289 (ttt180) REVERT: d 1 MET cc_start: 0.4971 (mmt) cc_final: 0.4655 (mmt) outliers start: 53 outliers final: 30 residues processed: 285 average time/residue: 1.5409 time to fit residues: 575.3637 Evaluate side-chains 277 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 243 time to evaluate : 2.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 274 ARG Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 111 ASP Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 61 ARG Chi-restraints excluded: chain V residue 65 ASP Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 55 SER Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 264 optimal weight: 4.9990 chunk 170 optimal weight: 20.0000 chunk 255 optimal weight: 7.9990 chunk 128 optimal weight: 10.0000 chunk 84 optimal weight: 10.0000 chunk 82 optimal weight: 10.0000 chunk 272 optimal weight: 9.9990 chunk 291 optimal weight: 6.9990 chunk 211 optimal weight: 30.0000 chunk 39 optimal weight: 20.0000 chunk 336 optimal weight: 7.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 GLN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 68 ASN U 39 ASN Y 36 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7531 moved from start: 0.1921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.088 75057 Z= 0.358 Angle : 0.682 9.279 113440 Z= 0.352 Chirality : 0.041 0.312 14658 Planarity : 0.006 0.136 5266 Dihedral : 24.517 179.671 40079 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.37 % Favored : 92.58 % Rotamer: Outliers : 2.82 % Allowed : 20.15 % Favored : 77.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -2.12 (0.18), residues: 2048 helix: -1.05 (0.24), residues: 464 sheet: -0.88 (0.25), residues: 437 loop : -1.79 (0.17), residues: 1147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP E 65 HIS 0.007 0.001 HIS R 74 PHE 0.013 0.002 PHE D 119 TYR 0.027 0.001 TYR V 46 ARG 0.016 0.000 ARG P 40 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 298 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 249 time to evaluate : 2.642 Fit side-chains revert: symmetry clash REVERT: C 247 MET cc_start: 0.5839 (ppp) cc_final: 0.5038 (ttp) REVERT: E 158 ASP cc_start: 0.7541 (p0) cc_final: 0.7172 (p0) REVERT: N 102 MET cc_start: 0.8055 (OUTLIER) cc_final: 0.7622 (mtp) REVERT: T 1 MET cc_start: 0.6513 (OUTLIER) cc_final: 0.6280 (pp-130) REVERT: V 29 LEU cc_start: 0.8754 (mm) cc_final: 0.8500 (mm) REVERT: V 61 ARG cc_start: 0.7828 (OUTLIER) cc_final: 0.7460 (ttp80) REVERT: V 79 ARG cc_start: 0.5578 (OUTLIER) cc_final: 0.4733 (ptt180) REVERT: Z 3 LYS cc_start: 0.7797 (mmmt) cc_final: 0.7536 (mmmt) REVERT: d 1 MET cc_start: 0.4773 (mmt) cc_final: 0.4319 (mmt) outliers start: 49 outliers final: 35 residues processed: 279 average time/residue: 1.5717 time to fit residues: 575.8264 Evaluate side-chains 282 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 243 time to evaluate : 2.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 274 ARG Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 55 MET Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 111 ASP Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 58 ASN Chi-restraints excluded: chain U residue 99 GLN Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 61 ARG Chi-restraints excluded: chain V residue 65 ASP Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 389 optimal weight: 3.9990 chunk 409 optimal weight: 7.9990 chunk 374 optimal weight: 5.9990 chunk 398 optimal weight: 3.9990 chunk 240 optimal weight: 10.0000 chunk 173 optimal weight: 20.0000 chunk 313 optimal weight: 20.0000 chunk 122 optimal weight: 10.0000 chunk 360 optimal weight: 3.9990 chunk 377 optimal weight: 10.0000 chunk 397 optimal weight: 8.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 GLN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.1954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 75057 Z= 0.254 Angle : 0.652 9.321 113440 Z= 0.339 Chirality : 0.039 0.304 14658 Planarity : 0.006 0.135 5266 Dihedral : 24.531 179.805 40079 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.64 % Favored : 93.31 % Rotamer: Outliers : 2.42 % Allowed : 20.67 % Favored : 76.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -2.02 (0.18), residues: 2048 helix: -0.94 (0.24), residues: 467 sheet: -0.85 (0.25), residues: 437 loop : -1.72 (0.17), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP E 65 HIS 0.006 0.001 HIS R 74 PHE 0.012 0.001 PHE V 38 TYR 0.030 0.001 TYR V 46 ARG 0.026 0.001 ARG C 274 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 246 time to evaluate : 2.624 Fit side-chains REVERT: C 247 MET cc_start: 0.5824 (ppp) cc_final: 0.5034 (ttp) REVERT: E 158 ASP cc_start: 0.7517 (p0) cc_final: 0.7162 (p0) REVERT: N 102 MET cc_start: 0.8039 (OUTLIER) cc_final: 0.7609 (mtp) REVERT: T 1 MET cc_start: 0.6457 (OUTLIER) cc_final: 0.6232 (pp-130) REVERT: V 29 LEU cc_start: 0.8756 (mm) cc_final: 0.8515 (mm) REVERT: V 61 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7444 (ttp80) REVERT: V 79 ARG cc_start: 0.5574 (OUTLIER) cc_final: 0.4711 (ptt180) REVERT: Y 7 ARG cc_start: 0.6856 (pmm-80) cc_final: 0.6623 (pmm150) REVERT: d 1 MET cc_start: 0.4745 (mmt) cc_final: 0.4327 (mmt) outliers start: 42 outliers final: 34 residues processed: 273 average time/residue: 1.5803 time to fit residues: 564.5642 Evaluate side-chains 277 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 239 time to evaluate : 2.597 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 64 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 20 ASP Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 111 ASP Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 31 ASP Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 58 ASN Chi-restraints excluded: chain U residue 99 GLN Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 61 ARG Chi-restraints excluded: chain V residue 65 ASP Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 261 optimal weight: 8.9990 chunk 421 optimal weight: 0.9980 chunk 257 optimal weight: 5.9990 chunk 200 optimal weight: 50.0000 chunk 293 optimal weight: 9.9990 chunk 442 optimal weight: 0.0870 chunk 407 optimal weight: 6.9990 chunk 352 optimal weight: 9.9990 chunk 36 optimal weight: 10.0000 chunk 272 optimal weight: 0.7980 chunk 215 optimal weight: 10.0000 overall best weight: 2.9762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 GLN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 68 ASN ** Y 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 75057 Z= 0.179 Angle : 0.622 10.087 113440 Z= 0.322 Chirality : 0.036 0.296 14658 Planarity : 0.005 0.134 5266 Dihedral : 24.494 179.711 40079 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.30 % Favored : 93.70 % Rotamer: Outliers : 2.07 % Allowed : 21.24 % Favored : 76.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -1.85 (0.18), residues: 2048 helix: -0.73 (0.24), residues: 467 sheet: -0.72 (0.25), residues: 441 loop : -1.67 (0.17), residues: 1140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 65 HIS 0.003 0.001 HIS Z 37 PHE 0.009 0.001 PHE K 111 TYR 0.023 0.001 TYR V 46 ARG 0.019 0.000 ARG P 40 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4096 Ramachandran restraints generated. 2048 Oldfield, 0 Emsley, 2048 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 285 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 249 time to evaluate : 2.574 Fit side-chains REVERT: C 247 MET cc_start: 0.5748 (ppp) cc_final: 0.4967 (tpp) REVERT: E 158 ASP cc_start: 0.7484 (p0) cc_final: 0.7134 (p0) REVERT: N 102 MET cc_start: 0.8008 (OUTLIER) cc_final: 0.7597 (mtp) REVERT: V 29 LEU cc_start: 0.8764 (mm) cc_final: 0.8507 (mm) REVERT: V 79 ARG cc_start: 0.5538 (OUTLIER) cc_final: 0.4703 (ptt180) REVERT: d 1 MET cc_start: 0.4674 (mmt) cc_final: 0.4333 (mmt) outliers start: 36 outliers final: 23 residues processed: 271 average time/residue: 1.5647 time to fit residues: 553.2503 Evaluate side-chains 265 residues out of total 1737 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 240 time to evaluate : 2.557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 171 TYR Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain J residue 51 THR Chi-restraints excluded: chain J residue 63 ILE Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 67 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain N residue 102 MET Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain Q residue 111 ASP Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 LEU Chi-restraints excluded: chain U residue 99 GLN Chi-restraints excluded: chain V residue 59 VAL Chi-restraints excluded: chain V residue 79 ARG Chi-restraints excluded: chain V residue 85 LYS Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain Y residue 9 LEU Chi-restraints excluded: chain Y residue 11 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 444 random chunks: chunk 279 optimal weight: 5.9990 chunk 375 optimal weight: 10.0000 chunk 107 optimal weight: 60.0000 chunk 324 optimal weight: 0.0980 chunk 52 optimal weight: 10.0000 chunk 97 optimal weight: 20.0000 chunk 352 optimal weight: 2.9990 chunk 147 optimal weight: 10.0000 chunk 362 optimal weight: 9.9990 chunk 44 optimal weight: 30.0000 chunk 64 optimal weight: 10.0000 overall best weight: 5.8190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 GLN ** D 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 68 ASN Y 36 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.061100 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2878 r_free = 0.2878 target = 0.040004 restraints weight = 305246.431| |-----------------------------------------------------------------------------| r_work (start): 0.2789 rms_B_bonded: 1.29 r_work: 0.2645 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.2548 rms_B_bonded: 4.33 restraints_weight: 0.2500 r_work (final): 0.2548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8985 moved from start: 0.2061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 75057 Z= 0.283 Angle : 0.642 11.032 113440 Z= 0.331 Chirality : 0.038 0.305 14658 Planarity : 0.005 0.134 5266 Dihedral : 24.437 179.421 40079 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 1.67 % Allowed : 21.65 % Favored : 76.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.35 % 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: -1.84 (0.18), residues: 2048 helix: -0.72 (0.24), residues: 468 sheet: -0.68 (0.25), residues: 438 loop : -1.67 (0.17), residues: 1142 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP E 65 HIS 0.005 0.001 HIS R 74 PHE 0.010 0.001 PHE D 119 TYR 0.022 0.001 TYR V 46 ARG 0.020 0.000 ARG P 40 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13403.80 seconds wall clock time: 233 minutes 45.56 seconds (14025.56 seconds total)