Starting phenix.real_space_refine on Mon Nov 18 21:16:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9d9l_46676/11_2024/9d9l_46676.cif" } resolution = 4.0 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= 1.000 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: 4 Type Number sf(0) Gaussians C 16140 2.51 5 N 4128 2.21 5 O 5220 1.98 5 H 24441 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 114 residue(s): 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 49929 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 4161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4161 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "B" Number of atoms: 4161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4161 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "C" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "D" Number of atoms: 4161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4161 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "E" Number of atoms: 4163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4163 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "F" Number of atoms: 4162 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4162 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "G" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "H" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "I" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "J" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "K" Number of atoms: 4161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4161 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Chain: "L" Number of atoms: 4160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 4160 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 272} Time building chain proxies: 25.65, per 1000 atoms: 0.51 Number of scatterers: 49929 At special positions: 0 Unit cell: (181.2, 165.6, 141.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 5220 8.00 N 4128 7.00 C 16140 6.00 H 24441 1.00 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: 12.67 Conformation dependent library (CDL) restraints added in 4.1 seconds 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6072 Finding SS restraints... Secondary structure from input PDB file: 55 helices and 65 sheets defined 11.4% alpha, 35.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.64 Creating SS restraints... Processing helix chain 'A' and resid 4 through 8 removed outlier: 3.607A pdb=" N VAL A 8 " --> pdb=" O ASP A 5 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 42 Processing helix chain 'A' and resid 99 through 108 removed outlier: 4.807A pdb=" N LEU A 105 " --> pdb=" O THR A 101 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYR A 106 " --> pdb=" O ALA A 102 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 238 Processing helix chain 'B' and resid 27 through 32 removed outlier: 3.874A pdb=" N LYS B 32 " --> pdb=" O PRO B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 108 removed outlier: 4.867A pdb=" N LEU B 105 " --> pdb=" O THR B 101 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N TYR B 106 " --> pdb=" O ALA B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 237 Processing helix chain 'B' and resid 244 through 248 Processing helix chain 'C' and resid 4 through 8 removed outlier: 3.659A pdb=" N ALA C 7 " --> pdb=" O LYS C 4 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL C 8 " --> pdb=" O ASP C 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 4 through 8' Processing helix chain 'C' and resid 38 through 42 Processing helix chain 'C' and resid 99 through 108 removed outlier: 4.864A pdb=" N LEU C 105 " --> pdb=" O THR C 101 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N TYR C 106 " --> pdb=" O ALA C 102 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 238 Processing helix chain 'C' and resid 244 through 248 Processing helix chain 'D' and resid 4 through 8 removed outlier: 3.698A pdb=" N ALA D 7 " --> pdb=" O LYS D 4 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL D 8 " --> pdb=" O ASP D 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 4 through 8' Processing helix chain 'D' and resid 27 through 32 removed outlier: 3.816A pdb=" N LYS D 32 " --> pdb=" O PRO D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 99 through 107 removed outlier: 4.849A pdb=" N LEU D 105 " --> pdb=" O THR D 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 237 removed outlier: 3.618A pdb=" N ILE D 232 " --> pdb=" O ASN D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 248 Processing helix chain 'E' and resid 27 through 32 removed outlier: 3.905A pdb=" N LYS E 32 " --> pdb=" O PRO E 28 " (cutoff:3.500A) Processing helix chain 'E' and resid 99 through 107 removed outlier: 4.966A pdb=" N LEU E 105 " --> pdb=" O THR E 101 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR E 106 " --> pdb=" O ALA E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 238 Processing helix chain 'F' and resid 27 through 32 removed outlier: 3.825A pdb=" N LYS F 32 " --> pdb=" O PRO F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 99 through 107 removed outlier: 3.521A pdb=" N GLU F 104 " --> pdb=" O GLU F 100 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N LEU F 105 " --> pdb=" O THR F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 234 Processing helix chain 'F' and resid 244 through 248 Processing helix chain 'G' and resid 99 through 107 removed outlier: 4.414A pdb=" N LEU G 105 " --> pdb=" O THR G 101 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR G 106 " --> pdb=" O ALA G 102 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 238 Processing helix chain 'G' and resid 244 through 248 Processing helix chain 'H' and resid 4 through 8 removed outlier: 3.502A pdb=" N ALA H 7 " --> pdb=" O LYS H 4 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N VAL H 8 " --> pdb=" O ASP H 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4 through 8' Processing helix chain 'H' and resid 27 through 32 removed outlier: 4.225A pdb=" N LYS H 32 " --> pdb=" O PRO H 28 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 42 removed outlier: 4.055A pdb=" N TRP H 42 " --> pdb=" O PRO H 39 " (cutoff:3.500A) Processing helix chain 'H' and resid 99 through 108 removed outlier: 4.361A pdb=" N LEU H 105 " --> pdb=" O THR H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 237 Processing helix chain 'I' and resid 29 through 33 removed outlier: 3.624A pdb=" N LYS I 32 " --> pdb=" O SER I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 38 through 42 removed outlier: 3.589A pdb=" N TRP I 42 " --> pdb=" O PRO I 39 " (cutoff:3.500A) Processing helix chain 'I' and resid 99 through 108 removed outlier: 4.865A pdb=" N LEU I 105 " --> pdb=" O THR I 101 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR I 106 " --> pdb=" O ALA I 102 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 235 Processing helix chain 'I' and resid 244 through 248 removed outlier: 3.629A pdb=" N TRP I 248 " --> pdb=" O GLU I 245 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 8 removed outlier: 3.612A pdb=" N VAL J 8 " --> pdb=" O ASP J 5 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 32 removed outlier: 3.991A pdb=" N LYS J 32 " --> pdb=" O PRO J 28 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 42 Processing helix chain 'J' and resid 99 through 107 removed outlier: 4.768A pdb=" N LEU J 105 " --> pdb=" O THR J 101 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 235 Processing helix chain 'J' and resid 237 through 241 Processing helix chain 'J' and resid 244 through 248 Processing helix chain 'K' and resid 29 through 33 Processing helix chain 'K' and resid 99 through 107 removed outlier: 4.777A pdb=" N LEU K 105 " --> pdb=" O THR K 101 " (cutoff:3.500A) Processing helix chain 'K' and resid 215 through 218 Processing helix chain 'K' and resid 228 through 238 Processing helix chain 'K' and resid 244 through 248 removed outlier: 3.519A pdb=" N TRP K 248 " --> pdb=" O GLU K 245 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 8 removed outlier: 3.749A pdb=" N ALA L 7 " --> pdb=" O LYS L 4 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL L 8 " --> pdb=" O ASP L 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 4 through 8' Processing helix chain 'L' and resid 27 through 32 removed outlier: 3.871A pdb=" N LYS L 32 " --> pdb=" O PRO L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 38 through 42 removed outlier: 3.683A pdb=" N TRP L 42 " --> pdb=" O PRO L 39 " (cutoff:3.500A) Processing helix chain 'L' and resid 99 through 108 removed outlier: 4.966A pdb=" N LEU L 105 " --> pdb=" O THR L 101 " (cutoff:3.500A) Processing helix chain 'L' and resid 244 through 248 Processing sheet with id=AA1, first strand: chain 'A' and resid 48 through 49 removed outlier: 6.453A pdb=" N ARG A 129 " --> pdb=" O LYS A 148 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N LYS A 148 " --> pdb=" O ARG A 129 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ASP A 89 " --> pdb=" O PHE A 173 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 49 removed outlier: 6.453A pdb=" N ARG A 129 " --> pdb=" O LYS A 148 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N LYS A 148 " --> pdb=" O ARG A 129 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR A 182 " --> pdb=" O VAL F 120 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 68 through 71 Processing sheet with id=AA4, first strand: chain 'A' and resid 117 through 120 removed outlier: 3.725A pdb=" N TYR B 182 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N LYS B 148 " --> pdb=" O ARG B 129 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ARG B 129 " --> pdb=" O LYS B 148 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 117 through 120 removed outlier: 3.725A pdb=" N TYR B 182 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU B 95 " --> pdb=" O LEU B 167 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N ASP B 89 " --> pdb=" O PHE B 173 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 249 through 252 Processing sheet with id=AA7, first strand: chain 'A' and resid 210 through 211 Processing sheet with id=AA8, first strand: chain 'A' and resid 218 through 219 Processing sheet with id=AA9, first strand: chain 'B' and resid 68 through 71 Processing sheet with id=AB1, first strand: chain 'B' and resid 118 through 120 removed outlier: 3.705A pdb=" N TYR C 182 " --> pdb=" O VAL B 120 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N LYS C 148 " --> pdb=" O ARG C 129 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ARG C 129 " --> pdb=" O LYS C 148 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG C 13 " --> pdb=" O VAL C 136 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 118 through 120 removed outlier: 3.705A pdb=" N TYR C 182 " --> pdb=" O VAL B 120 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N ASP C 89 " --> pdb=" O PHE C 173 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 249 through 252 Processing sheet with id=AB4, first strand: chain 'B' and resid 218 through 223 removed outlier: 5.018A pdb=" N SER B 219 " --> pdb=" O VAL B 215 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N VAL B 215 " --> pdb=" O SER B 219 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N GLY B 221 " --> pdb=" O LEU B 213 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N LEU B 213 " --> pdb=" O GLY B 221 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N THR B 212 " --> pdb=" O GLY B 268 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 68 through 71 Processing sheet with id=AB6, first strand: chain 'C' and resid 117 through 120 removed outlier: 3.663A pdb=" N TYR D 182 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N LYS D 148 " --> pdb=" O ARG D 129 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ARG D 129 " --> pdb=" O LYS D 148 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA D 19 " --> pdb=" O ALA D 130 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 117 through 120 removed outlier: 3.663A pdb=" N TYR D 182 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N ASP D 89 " --> pdb=" O PHE D 173 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 249 through 253 Processing sheet with id=AB9, first strand: chain 'C' and resid 218 through 219 Processing sheet with id=AC1, first strand: chain 'C' and resid 218 through 219 removed outlier: 7.170A pdb=" N ASP C 210 " --> pdb=" O ASP C 270 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ASP C 270 " --> pdb=" O ASP C 210 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N THR C 212 " --> pdb=" O GLY C 268 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 68 through 70 Processing sheet with id=AC3, first strand: chain 'D' and resid 117 through 120 removed outlier: 3.749A pdb=" N TYR E 182 " --> pdb=" O VAL D 120 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N LYS E 148 " --> pdb=" O ARG E 129 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ARG E 129 " --> pdb=" O LYS E 148 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 117 through 120 removed outlier: 3.749A pdb=" N TYR E 182 " --> pdb=" O VAL D 120 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N LYS E 148 " --> pdb=" O LEU E 174 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU E 95 " --> pdb=" O LEU E 167 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASP E 89 " --> pdb=" O PHE E 173 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP E 64 " --> pdb=" O ALA E 88 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 249 through 253 Processing sheet with id=AC6, first strand: chain 'D' and resid 218 through 224 removed outlier: 5.288A pdb=" N SER D 219 " --> pdb=" O VAL D 215 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N VAL D 215 " --> pdb=" O SER D 219 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N GLY D 221 " --> pdb=" O LEU D 213 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU D 213 " --> pdb=" O GLY D 221 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE D 223 " --> pdb=" O TYR D 211 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 218 through 224 removed outlier: 5.288A pdb=" N SER D 219 " --> pdb=" O VAL D 215 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N VAL D 215 " --> pdb=" O SER D 219 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N GLY D 221 " --> pdb=" O LEU D 213 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU D 213 " --> pdb=" O GLY D 221 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE D 223 " --> pdb=" O TYR D 211 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASP D 210 " --> pdb=" O SER D 271 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'E' and resid 67 through 73 removed outlier: 6.830A pdb=" N ASP E 67 " --> pdb=" O THR E 84 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N SER E 73 " --> pdb=" O LYS E 78 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N LYS E 78 " --> pdb=" O SER E 73 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'E' and resid 117 through 120 removed outlier: 3.614A pdb=" N TYR F 182 " --> pdb=" O VAL E 120 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LYS F 148 " --> pdb=" O ARG F 129 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N ARG F 129 " --> pdb=" O LYS F 148 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'E' and resid 117 through 120 removed outlier: 3.614A pdb=" N TYR F 182 " --> pdb=" O VAL E 120 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU F 95 " --> pdb=" O LEU F 167 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ASP F 89 " --> pdb=" O PHE F 173 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 249 through 253 removed outlier: 4.511A pdb=" N VAL E 198 " --> pdb=" O VAL E 283 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'E' and resid 218 through 224 removed outlier: 3.521A pdb=" N LEU E 213 " --> pdb=" O THR E 220 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASP E 222 " --> pdb=" O TYR E 211 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N TYR E 211 " --> pdb=" O ASP E 222 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N ASP E 210 " --> pdb=" O ASP E 270 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N ASP E 270 " --> pdb=" O ASP E 210 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N THR E 212 " --> pdb=" O GLY E 268 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'F' and resid 67 through 73 removed outlier: 6.758A pdb=" N ASP F 67 " --> pdb=" O THR F 84 " (cutoff:3.500A) removed outlier: 8.228A pdb=" N SER F 73 " --> pdb=" O LYS F 78 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N LYS F 78 " --> pdb=" O SER F 73 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'F' and resid 218 through 219 Processing sheet with id=AD6, first strand: chain 'F' and resid 249 through 250 Processing sheet with id=AD7, first strand: chain 'G' and resid 48 through 49 removed outlier: 6.514A pdb=" N ARG G 129 " --> pdb=" O LYS G 148 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LYS G 148 " --> pdb=" O ARG G 129 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ASP G 89 " --> pdb=" O PHE G 173 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 48 through 49 removed outlier: 6.514A pdb=" N ARG G 129 " --> pdb=" O LYS G 148 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LYS G 148 " --> pdb=" O ARG G 129 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N TYR G 182 " --> pdb=" O VAL L 120 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'G' and resid 68 through 70 Processing sheet with id=AE1, first strand: chain 'G' and resid 117 through 120 removed outlier: 3.559A pdb=" N TYR H 182 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N LYS H 148 " --> pdb=" O ARG H 129 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N ARG H 129 " --> pdb=" O LYS H 148 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'G' and resid 117 through 120 removed outlier: 3.559A pdb=" N TYR H 182 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N THR H 172 " --> pdb=" O SER H 150 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASP H 89 " --> pdb=" O PHE H 173 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'G' and resid 249 through 253 removed outlier: 3.553A pdb=" N ASP G 253 " --> pdb=" O ASP G 256 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'G' and resid 218 through 219 Processing sheet with id=AE5, first strand: chain 'G' and resid 218 through 219 removed outlier: 4.063A pdb=" N VAL G 269 " --> pdb=" O THR G 212 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N LEU G 214 " --> pdb=" O LEU G 267 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N LEU G 267 " --> pdb=" O LEU G 214 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'H' and resid 68 through 71 Processing sheet with id=AE7, first strand: chain 'H' and resid 117 through 120 removed outlier: 3.981A pdb=" N TYR I 182 " --> pdb=" O VAL H 120 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N LYS I 148 " --> pdb=" O ARG I 129 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ARG I 129 " --> pdb=" O LYS I 148 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 117 through 120 removed outlier: 3.981A pdb=" N TYR I 182 " --> pdb=" O VAL H 120 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N ASP I 89 " --> pdb=" O PHE I 173 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 249 through 253 Processing sheet with id=AF1, first strand: chain 'H' and resid 218 through 219 Processing sheet with id=AF2, first strand: chain 'I' and resid 68 through 71 Processing sheet with id=AF3, first strand: chain 'I' and resid 117 through 120 removed outlier: 3.873A pdb=" N TYR J 182 " --> pdb=" O VAL I 120 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LYS J 148 " --> pdb=" O ARG J 129 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ARG J 129 " --> pdb=" O LYS J 148 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'I' and resid 117 through 120 removed outlier: 3.873A pdb=" N TYR J 182 " --> pdb=" O VAL I 120 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR J 172 " --> pdb=" O SER J 150 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ASP J 89 " --> pdb=" O PHE J 173 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'I' and resid 249 through 252 Processing sheet with id=AF6, first strand: chain 'I' and resid 218 through 219 Processing sheet with id=AF7, first strand: chain 'I' and resid 218 through 219 removed outlier: 6.762A pdb=" N ASP I 210 " --> pdb=" O ASP I 270 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ASP I 270 " --> pdb=" O ASP I 210 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N THR I 212 " --> pdb=" O GLY I 268 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 68 through 73 removed outlier: 7.460A pdb=" N SER J 73 " --> pdb=" O LYS J 78 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N LYS J 78 " --> pdb=" O SER J 73 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'J' and resid 117 through 120 removed outlier: 4.060A pdb=" N TYR K 182 " --> pdb=" O VAL J 120 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N LYS K 148 " --> pdb=" O ARG K 129 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ARG K 129 " --> pdb=" O LYS K 148 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'J' and resid 117 through 120 removed outlier: 4.060A pdb=" N TYR K 182 " --> pdb=" O VAL J 120 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU K 95 " --> pdb=" O LEU K 167 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N ASP K 89 " --> pdb=" O PHE K 173 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 249 through 253 Processing sheet with id=AG3, first strand: chain 'J' and resid 218 through 219 removed outlier: 6.523A pdb=" N THR J 212 " --> pdb=" O GLY J 268 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'K' and resid 67 through 73 removed outlier: 6.612A pdb=" N ASP K 67 " --> pdb=" O THR K 84 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N SER K 73 " --> pdb=" O LYS K 78 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N LYS K 78 " --> pdb=" O SER K 73 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'K' and resid 117 through 120 removed outlier: 4.109A pdb=" N TYR L 182 " --> pdb=" O VAL K 120 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS L 148 " --> pdb=" O ARG L 129 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ARG L 129 " --> pdb=" O LYS L 148 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'K' and resid 117 through 120 removed outlier: 4.109A pdb=" N TYR L 182 " --> pdb=" O VAL K 120 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ASP L 89 " --> pdb=" O PHE L 173 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'K' and resid 249 through 250 Processing sheet with id=AG8, first strand: chain 'K' and resid 223 through 224 removed outlier: 6.952A pdb=" N ASP K 210 " --> pdb=" O ASP K 270 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ASP K 270 " --> pdb=" O ASP K 210 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THR K 212 " --> pdb=" O GLY K 268 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'L' and resid 68 through 71 Processing sheet with id=AH1, first strand: chain 'L' and resid 249 through 253 Processing sheet with id=AH2, first strand: chain 'L' and resid 218 through 219 removed outlier: 4.681A pdb=" N LEU L 214 " --> pdb=" O ALA L 266 " (cutoff:3.500A) 928 hydrogen bonds defined for protein. 2298 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 20.85 Time building geometry restraints manager: 15.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.94 - 1.07: 5169 1.07 - 1.20: 19272 1.20 - 1.32: 5238 1.32 - 1.45: 6205 1.45 - 1.58: 14561 Bond restraints: 50445 Sorted by residual: bond pdb=" NE2 HIS F 145 " pdb=" HE2 HIS F 145 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" CZ3 TRP F 42 " pdb=" HZ3 TRP F 42 " ideal model delta sigma weight residual 0.930 1.081 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" N LEU A 263 " pdb=" H LEU A 263 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" CD1 TYR I 199 " pdb=" HD1 TYR I 199 " ideal model delta sigma weight residual 0.930 1.081 -0.151 2.00e-02 2.50e+03 5.68e+01 bond pdb=" NE1 TRP F 42 " pdb=" HE1 TRP F 42 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.68e+01 ... (remaining 50440 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.81: 90301 6.81 - 13.61: 722 13.61 - 20.42: 0 20.42 - 27.22: 0 27.22 - 34.03: 3 Bond angle restraints: 91026 Sorted by residual: angle pdb=" N ILE D 236 " pdb=" CA ILE D 236 " pdb=" HA ILE D 236 " ideal model delta sigma weight residual 110.00 75.97 34.03 3.00e+00 1.11e-01 1.29e+02 angle pdb=" C ILE D 236 " pdb=" CA ILE D 236 " pdb=" HA ILE D 236 " ideal model delta sigma weight residual 109.00 76.72 32.28 3.00e+00 1.11e-01 1.16e+02 angle pdb=" CB ILE D 236 " pdb=" CA ILE D 236 " pdb=" HA ILE D 236 " ideal model delta sigma weight residual 109.00 78.40 30.60 3.00e+00 1.11e-01 1.04e+02 angle pdb=" CA ASP G 35 " pdb=" CB ASP G 35 " pdb=" CG ASP G 35 " ideal model delta sigma weight residual 112.60 119.60 -7.00 1.00e+00 1.00e+00 4.90e+01 angle pdb=" CA ASP B 256 " pdb=" CB ASP B 256 " pdb=" CG ASP B 256 " ideal model delta sigma weight residual 112.60 118.99 -6.39 1.00e+00 1.00e+00 4.08e+01 ... (remaining 91021 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.62: 21489 17.62 - 35.24: 1429 35.24 - 52.86: 504 52.86 - 70.48: 353 70.48 - 88.10: 18 Dihedral angle restraints: 23793 sinusoidal: 12600 harmonic: 11193 Sorted by residual: dihedral pdb=" C ILE D 236 " pdb=" N ILE D 236 " pdb=" CA ILE D 236 " pdb=" CB ILE D 236 " ideal model delta harmonic sigma weight residual -122.00 -137.51 15.51 0 2.50e+00 1.60e-01 3.85e+01 dihedral pdb=" CA TRP B 42 " pdb=" C TRP B 42 " pdb=" N ASP B 43 " pdb=" CA ASP B 43 " ideal model delta harmonic sigma weight residual 180.00 150.44 29.56 0 5.00e+00 4.00e-02 3.50e+01 dihedral pdb=" CA TYR K 176 " pdb=" C TYR K 176 " pdb=" N GLN K 177 " pdb=" CA GLN K 177 " ideal model delta harmonic sigma weight residual -180.00 -150.63 -29.37 0 5.00e+00 4.00e-02 3.45e+01 ... (remaining 23790 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.104: 2959 0.104 - 0.208: 981 0.208 - 0.312: 106 0.312 - 0.417: 27 0.417 - 0.521: 7 Chirality restraints: 4080 Sorted by residual: chirality pdb=" CA ASP D 139 " pdb=" N ASP D 139 " pdb=" C ASP D 139 " pdb=" CB ASP D 139 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.78e+00 chirality pdb=" CA ASP A 139 " pdb=" N ASP A 139 " pdb=" C ASP A 139 " pdb=" CB ASP A 139 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.21e+00 chirality pdb=" CA ASP C 139 " pdb=" N ASP C 139 " pdb=" C ASP C 139 " pdb=" CB ASP C 139 " both_signs ideal model delta sigma weight residual False 2.51 2.06 0.45 2.00e-01 2.50e+01 5.08e+00 ... (remaining 4077 not shown) Planarity restraints: 7920 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP H 184 " 0.177 2.00e-02 2.50e+03 8.09e-02 2.62e+02 pdb=" CG TRP H 184 " -0.022 2.00e-02 2.50e+03 pdb=" CD1 TRP H 184 " -0.017 2.00e-02 2.50e+03 pdb=" CD2 TRP H 184 " -0.068 2.00e-02 2.50e+03 pdb=" NE1 TRP H 184 " -0.095 2.00e-02 2.50e+03 pdb=" CE2 TRP H 184 " -0.065 2.00e-02 2.50e+03 pdb=" CE3 TRP H 184 " -0.061 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 184 " 0.009 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 184 " -0.017 2.00e-02 2.50e+03 pdb=" CH2 TRP H 184 " 0.062 2.00e-02 2.50e+03 pdb=" HD1 TRP H 184 " 0.108 2.00e-02 2.50e+03 pdb=" HE1 TRP H 184 " -0.082 2.00e-02 2.50e+03 pdb=" HE3 TRP H 184 " -0.089 2.00e-02 2.50e+03 pdb=" HZ2 TRP H 184 " 0.046 2.00e-02 2.50e+03 pdb=" HZ3 TRP H 184 " -0.022 2.00e-02 2.50e+03 pdb=" HH2 TRP H 184 " 0.135 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG J 141 " -0.480 9.50e-02 1.11e+02 1.76e-01 1.50e+02 pdb=" NE ARG J 141 " -0.048 2.00e-02 2.50e+03 pdb=" CZ ARG J 141 " -0.021 2.00e-02 2.50e+03 pdb=" NH1 ARG J 141 " -0.059 2.00e-02 2.50e+03 pdb=" NH2 ARG J 141 " 0.028 2.00e-02 2.50e+03 pdb="HH11 ARG J 141 " -0.111 2.00e-02 2.50e+03 pdb="HH12 ARG J 141 " 0.169 2.00e-02 2.50e+03 pdb="HH21 ARG J 141 " 0.031 2.00e-02 2.50e+03 pdb="HH22 ARG J 141 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 189 " 0.114 2.00e-02 2.50e+03 6.05e-02 1.46e+02 pdb=" CG TRP H 189 " 0.054 2.00e-02 2.50e+03 pdb=" CD1 TRP H 189 " -0.036 2.00e-02 2.50e+03 pdb=" CD2 TRP H 189 " 0.029 2.00e-02 2.50e+03 pdb=" NE1 TRP H 189 " -0.029 2.00e-02 2.50e+03 pdb=" CE2 TRP H 189 " 0.030 2.00e-02 2.50e+03 pdb=" CE3 TRP H 189 " -0.003 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 189 " 0.060 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 189 " -0.036 2.00e-02 2.50e+03 pdb=" CH2 TRP H 189 " 0.019 2.00e-02 2.50e+03 pdb=" HD1 TRP H 189 " -0.086 2.00e-02 2.50e+03 pdb=" HE1 TRP H 189 " -0.080 2.00e-02 2.50e+03 pdb=" HE3 TRP H 189 " -0.026 2.00e-02 2.50e+03 pdb=" HZ2 TRP H 189 " 0.085 2.00e-02 2.50e+03 pdb=" HZ3 TRP H 189 " -0.108 2.00e-02 2.50e+03 pdb=" HH2 TRP H 189 " 0.014 2.00e-02 2.50e+03 ... (remaining 7917 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.16: 2404 2.16 - 2.74: 75488 2.74 - 3.33: 132042 3.33 - 3.91: 170588 3.91 - 4.50: 240991 Nonbonded interactions: 621513 Sorted by model distance: nonbonded pdb=" OD1 ASP C 202 " pdb=" HG SER C 255 " model vdw 1.571 2.450 nonbonded pdb=" OE2 GLU G 86 " pdb=" HG SER L 122 " model vdw 1.575 2.450 nonbonded pdb=" OD2 ASP K 89 " pdb=" HH TYR K 182 " model vdw 1.594 2.450 nonbonded pdb=" HG1 THR G 251 " pdb=" OE1 GLU G 258 " model vdw 1.597 2.450 nonbonded pdb=" OD1 ASP H 210 " pdb=" HG SER H 271 " model vdw 1.599 2.450 ... (remaining 621508 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'B' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'C' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'D' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'E' and (resid 2 through 37 or (resid 38 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name HE \ 1)) or resid 39 through 51 or (resid 52 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 or name \ H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid 53 thro \ ugh 144 or (resid 145 and (name N or name CA or name C or name O or name CB or n \ ame CG or name ND1 or name CD2 or name CE1 or name NE2 or name H or name HA or n \ ame HB2 or name HB3 or name HD2 or name HE1 or name HE2)) or resid 146 through 2 \ 83)) selection = (chain 'F' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 144 or (resid 145 and (name N or name CA or name C or name O or name \ CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 or name H or name \ HA or name HB2 or name HB3 or name HD2 or name HE1 or name HE2)) or resid 146 t \ hrough 283)) selection = (chain 'G' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'H' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'I' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'J' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) selection = (chain 'K' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 144 or (resid 145 and (name N or name CA or name C or name O or name \ CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 or name H or name \ HA or name HB2 or name HB3 or name HD2 or name HE1 or name HE2)) or resid 146 t \ hrough 283)) selection = (chain 'L' and (resid 2 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1)) or resid \ 53 through 283)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 1.730 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: 0.930 Extract box with map and model: 2.010 Check model and map are aligned: 0.390 Set scattering table: 0.480 Process input model: 103.840 Find NCS groups from input model: 1.880 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 114.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6392 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 : 0.012 0.042 26004 Z= 0.790 Angle : 1.864 7.951 35520 Z= 1.235 Chirality : 0.099 0.521 4080 Planarity : 0.012 0.151 4656 Dihedral : 13.797 88.097 8964 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 0.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 0.87 % Allowed : 6.70 % Favored : 92.42 % Cbeta Deviations : 0.49 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.53 (0.13), residues: 3360 helix: -2.98 (0.25), residues: 208 sheet: -0.59 (0.17), residues: 851 loop : -1.01 (0.11), residues: 2301 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.126 0.019 TRP H 184 HIS 0.013 0.003 HIS C 145 PHE 0.056 0.010 PHE F 173 TYR 0.124 0.016 TYR H 182 ARG 0.008 0.001 ARG C 141 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 654 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 631 time to evaluate : 3.725 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 SER cc_start: 0.7040 (t) cc_final: 0.6665 (m) REVERT: B 37 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6835 (mp0) REVERT: B 55 GLU cc_start: 0.7015 (pt0) cc_final: 0.6249 (pm20) REVERT: B 60 GLU cc_start: 0.7301 (mt-10) cc_final: 0.6973 (mt-10) REVERT: B 80 ARG cc_start: 0.6621 (ptt180) cc_final: 0.4657 (mtt-85) REVERT: C 69 GLU cc_start: 0.5946 (pt0) cc_final: 0.5730 (pt0) REVERT: C 104 GLU cc_start: 0.7681 (tt0) cc_final: 0.7281 (tt0) REVERT: D 80 ARG cc_start: 0.5839 (ttp80) cc_final: 0.4843 (ptt-90) REVERT: D 101 THR cc_start: 0.6266 (OUTLIER) cc_final: 0.6013 (p) REVERT: D 199 TYR cc_start: 0.8128 (m-80) cc_final: 0.7763 (m-80) REVERT: E 55 GLU cc_start: 0.7238 (tt0) cc_final: 0.6624 (pt0) REVERT: E 77 LYS cc_start: 0.6596 (mptt) cc_final: 0.6016 (tppt) REVERT: E 86 GLU cc_start: 0.7996 (tt0) cc_final: 0.7516 (mm-30) REVERT: E 99 ASP cc_start: 0.6213 (t70) cc_final: 0.5569 (t70) REVERT: E 104 GLU cc_start: 0.6841 (tt0) cc_final: 0.6503 (tt0) REVERT: E 163 GLU cc_start: 0.7251 (mt-10) cc_final: 0.6895 (mt-10) REVERT: E 164 PHE cc_start: 0.8413 (m-80) cc_final: 0.8016 (m-10) REVERT: F 155 ASP cc_start: 0.7510 (t0) cc_final: 0.7191 (t70) REVERT: F 163 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7160 (tp30) REVERT: G 8 VAL cc_start: 0.7971 (t) cc_final: 0.7623 (m) REVERT: G 35 ASP cc_start: 0.6851 (OUTLIER) cc_final: 0.5604 (t70) REVERT: G 55 GLU cc_start: 0.6177 (tm-30) cc_final: 0.5861 (mm-30) REVERT: G 182 TYR cc_start: 0.8235 (p90) cc_final: 0.8006 (p90) REVERT: H 5 ASP cc_start: 0.6990 (m-30) cc_final: 0.5704 (t0) REVERT: H 99 ASP cc_start: 0.6409 (t0) cc_final: 0.5936 (t0) REVERT: H 155 ASP cc_start: 0.8363 (t0) cc_final: 0.7778 (m-30) REVERT: H 188 ASP cc_start: 0.6637 (m-30) cc_final: 0.5883 (t70) REVERT: I 13 ARG cc_start: 0.6670 (ttp80) cc_final: 0.6058 (tpt170) REVERT: I 60 GLU cc_start: 0.7635 (tp30) cc_final: 0.7377 (tt0) REVERT: I 67 ASP cc_start: 0.7885 (t0) cc_final: 0.6272 (m-30) REVERT: I 155 ASP cc_start: 0.7522 (t0) cc_final: 0.7046 (m-30) REVERT: I 188 ASP cc_start: 0.7435 (m-30) cc_final: 0.7066 (m-30) REVERT: J 139 ASP cc_start: 0.6969 (p0) cc_final: 0.6690 (p0) REVERT: J 189 TRP cc_start: 0.7345 (m-10) cc_final: 0.6749 (m-10) REVERT: K 40 GLU cc_start: 0.7691 (pm20) cc_final: 0.7489 (mm-30) REVERT: K 70 VAL cc_start: 0.8550 (t) cc_final: 0.8315 (p) REVERT: K 154 GLU cc_start: 0.7507 (tp30) cc_final: 0.7292 (tp30) REVERT: K 155 ASP cc_start: 0.7492 (t0) cc_final: 0.7122 (m-30) REVERT: K 158 SER cc_start: 0.7740 (t) cc_final: 0.7440 (m) REVERT: L 13 ARG cc_start: 0.7062 (ttm170) cc_final: 0.6156 (tpt170) REVERT: L 60 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6590 (mp0) REVERT: L 64 ASP cc_start: 0.6546 (m-30) cc_final: 0.6153 (m-30) REVERT: L 138 ASN cc_start: 0.6949 (t0) cc_final: 0.6745 (t0) REVERT: L 158 SER cc_start: 0.8230 (m) cc_final: 0.7426 (t) outliers start: 23 outliers final: 11 residues processed: 646 average time/residue: 0.9517 time to fit residues: 933.6077 Evaluate side-chains 430 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 417 time to evaluate : 3.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 TRP Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain D residue 101 THR Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain G residue 35 ASP Chi-restraints excluded: chain J residue 50 VAL Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 50 VAL Chi-restraints excluded: chain L residue 112 SER Chi-restraints excluded: chain L residue 153 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 283 optimal weight: 1.9990 chunk 254 optimal weight: 1.9990 chunk 141 optimal weight: 0.8980 chunk 86 optimal weight: 1.9990 chunk 171 optimal weight: 0.9990 chunk 136 optimal weight: 6.9990 chunk 263 optimal weight: 9.9990 chunk 101 optimal weight: 0.9980 chunk 160 optimal weight: 9.9990 chunk 196 optimal weight: 5.9990 chunk 305 optimal weight: 6.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 177 GLN D 191 ASN E 111 GLN H 191 ASN L 228 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.3599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 26004 Z= 0.309 Angle : 0.649 8.925 35520 Z= 0.359 Chirality : 0.048 0.319 4080 Planarity : 0.005 0.060 4656 Dihedral : 7.050 47.750 3635 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.42 % Favored : 96.55 % Rotamer: Outliers : 1.63 % Allowed : 11.44 % Favored : 86.93 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.39 (0.13), residues: 3360 helix: -1.93 (0.30), residues: 229 sheet: -0.86 (0.15), residues: 1000 loop : -0.79 (0.13), residues: 2131 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 189 HIS 0.007 0.001 HIS B 145 PHE 0.018 0.002 PHE E 173 TYR 0.017 0.002 TYR F 211 ARG 0.008 0.001 ARG K 80 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 455 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 412 time to evaluate : 3.900 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 ARG cc_start: 0.6654 (OUTLIER) cc_final: 0.4459 (ppt170) REVERT: A 158 SER cc_start: 0.7343 (t) cc_final: 0.6864 (m) REVERT: B 37 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7124 (mp0) REVERT: B 80 ARG cc_start: 0.6290 (ptt180) cc_final: 0.4410 (mtt-85) REVERT: C 10 ILE cc_start: 0.7680 (mm) cc_final: 0.7288 (mm) REVERT: C 71 ARG cc_start: 0.5876 (OUTLIER) cc_final: 0.5144 (ptm160) REVERT: C 225 TYR cc_start: 0.8568 (p90) cc_final: 0.8325 (p90) REVERT: D 80 ARG cc_start: 0.6400 (ttp80) cc_final: 0.4880 (ptt-90) REVERT: D 154 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7185 (tm-30) REVERT: E 55 GLU cc_start: 0.7670 (tt0) cc_final: 0.7024 (pt0) REVERT: E 77 LYS cc_start: 0.6275 (mptt) cc_final: 0.5773 (tppt) REVERT: E 84 THR cc_start: 0.6962 (m) cc_final: 0.6655 (p) REVERT: E 85 GLU cc_start: 0.6884 (tp30) cc_final: 0.6622 (tp30) REVERT: E 86 GLU cc_start: 0.8270 (tt0) cc_final: 0.7634 (mm-30) REVERT: F 78 LYS cc_start: 0.8153 (mtmt) cc_final: 0.7644 (mttm) REVERT: G 8 VAL cc_start: 0.8227 (t) cc_final: 0.7834 (m) REVERT: G 55 GLU cc_start: 0.6880 (tm-30) cc_final: 0.6573 (mm-30) REVERT: H 5 ASP cc_start: 0.7297 (m-30) cc_final: 0.5857 (t0) REVERT: H 69 GLU cc_start: 0.7328 (mt-10) cc_final: 0.6925 (mt-10) REVERT: H 99 ASP cc_start: 0.7359 (t0) cc_final: 0.7000 (t0) REVERT: H 138 ASN cc_start: 0.7065 (m110) cc_final: 0.6188 (t0) REVERT: H 155 ASP cc_start: 0.8071 (t0) cc_final: 0.7578 (m-30) REVERT: H 163 GLU cc_start: 0.4788 (mm-30) cc_final: 0.3853 (pt0) REVERT: H 188 ASP cc_start: 0.6726 (m-30) cc_final: 0.5900 (t70) REVERT: I 67 ASP cc_start: 0.7521 (t0) cc_final: 0.7263 (m-30) REVERT: I 69 GLU cc_start: 0.7172 (tt0) cc_final: 0.6866 (tt0) REVERT: I 76 LYS cc_start: 0.7505 (tttt) cc_final: 0.6851 (mtpp) REVERT: I 77 LYS cc_start: 0.7966 (mmmt) cc_final: 0.7742 (tppt) REVERT: I 81 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7872 (mm-30) REVERT: I 129 ARG cc_start: 0.8033 (ptp-170) cc_final: 0.7687 (ptm160) REVERT: I 155 ASP cc_start: 0.7601 (t0) cc_final: 0.7054 (m-30) REVERT: I 188 ASP cc_start: 0.7823 (m-30) cc_final: 0.7287 (m-30) REVERT: I 228 ASN cc_start: 0.8427 (p0) cc_final: 0.7998 (p0) REVERT: I 257 PHE cc_start: 0.8237 (m-80) cc_final: 0.7954 (m-80) REVERT: J 67 ASP cc_start: 0.7124 (t0) cc_final: 0.6826 (t0) REVERT: J 87 ILE cc_start: 0.8703 (mt) cc_final: 0.8491 (mt) REVERT: J 187 GLU cc_start: 0.7409 (tt0) cc_final: 0.6940 (tp30) REVERT: J 188 ASP cc_start: 0.7585 (t0) cc_final: 0.7240 (t0) REVERT: J 189 TRP cc_start: 0.8001 (m-10) cc_final: 0.7110 (m-10) REVERT: K 47 TRP cc_start: 0.7727 (m100) cc_final: 0.7367 (m100) REVERT: K 69 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7136 (mt-10) REVERT: K 70 VAL cc_start: 0.8762 (t) cc_final: 0.8542 (p) REVERT: K 154 GLU cc_start: 0.8079 (tp30) cc_final: 0.7432 (tp30) REVERT: K 155 ASP cc_start: 0.8352 (t0) cc_final: 0.7928 (m-30) REVERT: K 158 SER cc_start: 0.8449 (t) cc_final: 0.8185 (m) REVERT: K 170 ARG cc_start: 0.7791 (ptp-110) cc_final: 0.7531 (ttm110) REVERT: K 176 TYR cc_start: 0.5444 (OUTLIER) cc_final: 0.3597 (t80) REVERT: L 8 VAL cc_start: 0.8207 (t) cc_final: 0.7773 (m) REVERT: L 60 GLU cc_start: 0.7767 (mt-10) cc_final: 0.6984 (mp0) REVERT: L 64 ASP cc_start: 0.6749 (m-30) cc_final: 0.6398 (m-30) REVERT: L 138 ASN cc_start: 0.7217 (t0) cc_final: 0.6848 (t0) REVERT: L 158 SER cc_start: 0.8424 (m) cc_final: 0.7548 (t) REVERT: L 163 GLU cc_start: 0.5665 (mm-30) cc_final: 0.4726 (mm-30) REVERT: L 246 SER cc_start: 0.9061 (p) cc_final: 0.8790 (p) outliers start: 43 outliers final: 27 residues processed: 446 average time/residue: 0.9497 time to fit residues: 647.2049 Evaluate side-chains 367 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 337 time to evaluate : 3.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 ARG Chi-restraints excluded: chain A residue 139 ASP Chi-restraints excluded: chain A residue 267 LEU Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 99 ASP Chi-restraints excluded: chain B residue 161 THR Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain D residue 6 ASP Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 161 THR Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 117 ILE Chi-restraints excluded: chain G residue 137 ASP Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain H residue 23 THR Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain I residue 96 THR Chi-restraints excluded: chain J residue 9 LEU Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 153 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 169 optimal weight: 4.9990 chunk 94 optimal weight: 1.9990 chunk 253 optimal weight: 2.9990 chunk 207 optimal weight: 2.9990 chunk 84 optimal weight: 3.9990 chunk 305 optimal weight: 10.0000 chunk 330 optimal weight: 30.0000 chunk 272 optimal weight: 20.0000 chunk 303 optimal weight: 10.0000 chunk 104 optimal weight: 20.0000 chunk 245 optimal weight: 20.0000 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 97 GLN ** E 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 97 GLN ** I 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 97 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7039 moved from start: 0.5713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.067 26004 Z= 0.507 Angle : 0.694 7.288 35520 Z= 0.379 Chirality : 0.050 0.322 4080 Planarity : 0.005 0.062 4656 Dihedral : 6.662 46.770 3624 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 4.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 2.69 % Allowed : 12.95 % Favored : 84.36 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.87 (0.13), residues: 3360 helix: -1.76 (0.33), residues: 222 sheet: -1.23 (0.15), residues: 999 loop : -1.17 (0.12), residues: 2139 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP E 189 HIS 0.008 0.002 HIS B 145 PHE 0.019 0.003 PHE F 173 TYR 0.025 0.002 TYR A 106 ARG 0.006 0.001 ARG G 141 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 415 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 344 time to evaluate : 3.981 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 VAL cc_start: 0.8407 (t) cc_final: 0.8135 (m) REVERT: A 49 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7607 (mt) REVERT: A 55 GLU cc_start: 0.7042 (pt0) cc_final: 0.6638 (tt0) REVERT: A 154 GLU cc_start: 0.8384 (tp30) cc_final: 0.7746 (tp30) REVERT: A 155 ASP cc_start: 0.8506 (OUTLIER) cc_final: 0.7948 (m-30) REVERT: A 158 SER cc_start: 0.7883 (t) cc_final: 0.7304 (m) REVERT: A 219 SER cc_start: 0.8920 (t) cc_final: 0.8646 (t) REVERT: A 259 ILE cc_start: 0.7472 (OUTLIER) cc_final: 0.7239 (pt) REVERT: B 32 LYS cc_start: 0.8430 (mtpp) cc_final: 0.8185 (mtpt) REVERT: B 37 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7079 (mp0) REVERT: B 86 GLU cc_start: 0.6649 (OUTLIER) cc_final: 0.6405 (mm-30) REVERT: C 86 GLU cc_start: 0.8192 (tt0) cc_final: 0.7989 (tt0) REVERT: C 183 GLU cc_start: 0.8673 (tt0) cc_final: 0.8316 (tt0) REVERT: C 218 LYS cc_start: 0.8452 (mtpp) cc_final: 0.8145 (mtpt) REVERT: C 225 TYR cc_start: 0.8535 (p90) cc_final: 0.8307 (p90) REVERT: C 267 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8335 (mp) REVERT: D 80 ARG cc_start: 0.6353 (ttp80) cc_final: 0.4053 (ptt-90) REVERT: E 4 LYS cc_start: 0.6972 (mttp) cc_final: 0.6771 (mtmt) REVERT: E 37 GLU cc_start: 0.7952 (mp0) cc_final: 0.7472 (mp0) REVERT: E 55 GLU cc_start: 0.7968 (tt0) cc_final: 0.7211 (pt0) REVERT: E 60 GLU cc_start: 0.7579 (tt0) cc_final: 0.7323 (tt0) REVERT: E 76 LYS cc_start: 0.1243 (OUTLIER) cc_final: 0.1005 (pttp) REVERT: E 77 LYS cc_start: 0.6613 (mptt) cc_final: 0.5900 (tppt) REVERT: E 84 THR cc_start: 0.7540 (m) cc_final: 0.7219 (p) REVERT: E 86 GLU cc_start: 0.7995 (tt0) cc_final: 0.7313 (mm-30) REVERT: F 154 GLU cc_start: 0.8162 (tp30) cc_final: 0.7406 (tp30) REVERT: F 155 ASP cc_start: 0.8569 (t0) cc_final: 0.7988 (m-30) REVERT: G 80 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.7546 (ptt-90) REVERT: H 55 GLU cc_start: 0.4599 (OUTLIER) cc_final: 0.2418 (mm-30) REVERT: H 85 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7276 (mt-10) REVERT: H 141 ARG cc_start: 0.8108 (mtp85) cc_final: 0.7868 (mtp85) REVERT: H 153 ARG cc_start: 0.7816 (ptt-90) cc_final: 0.7520 (ptt90) REVERT: I 76 LYS cc_start: 0.7804 (tttt) cc_final: 0.7541 (mtpt) REVERT: I 148 LYS cc_start: 0.8579 (ttpt) cc_final: 0.8354 (ttpp) REVERT: I 155 ASP cc_start: 0.8527 (t0) cc_final: 0.8163 (m-30) REVERT: I 188 ASP cc_start: 0.8449 (m-30) cc_final: 0.7913 (m-30) REVERT: I 228 ASN cc_start: 0.8294 (p0) cc_final: 0.7991 (p0) REVERT: J 187 GLU cc_start: 0.7850 (tt0) cc_final: 0.7325 (tp30) REVERT: K 32 LYS cc_start: 0.7180 (mmtm) cc_final: 0.6557 (mmtm) REVERT: K 48 ASP cc_start: 0.8181 (p0) cc_final: 0.7947 (p0) REVERT: K 89 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8499 (m-30) REVERT: K 155 ASP cc_start: 0.8751 (t0) cc_final: 0.8419 (m-30) REVERT: K 174 LEU cc_start: 0.5699 (OUTLIER) cc_final: 0.5333 (mm) REVERT: K 176 TYR cc_start: 0.5582 (OUTLIER) cc_final: 0.4022 (t80) REVERT: L 138 ASN cc_start: 0.7475 (t0) cc_final: 0.7202 (t0) REVERT: L 163 GLU cc_start: 0.5364 (mm-30) cc_final: 0.4642 (mm-30) REVERT: L 246 SER cc_start: 0.9109 (p) cc_final: 0.8873 (p) outliers start: 71 outliers final: 38 residues processed: 403 average time/residue: 0.9875 time to fit residues: 603.5872 Evaluate side-chains 341 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 292 time to evaluate : 3.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 139 ASP Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 234 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 111 GLN Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 236 ILE Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 158 SER Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 101 THR Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 138 ASN Chi-restraints excluded: chain F residue 161 THR Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 117 ILE Chi-restraints excluded: chain G residue 137 ASP Chi-restraints excluded: chain G residue 140 VAL Chi-restraints excluded: chain H residue 52 HIS Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 136 VAL Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 96 THR Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain J residue 75 GLN Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 89 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 153 ARG Chi-restraints excluded: chain L residue 175 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 302 optimal weight: 20.0000 chunk 229 optimal weight: 0.8980 chunk 158 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 145 optimal weight: 1.9990 chunk 205 optimal weight: 2.9990 chunk 306 optimal weight: 7.9990 chunk 324 optimal weight: 1.9990 chunk 160 optimal weight: 10.0000 chunk 290 optimal weight: 0.7980 chunk 87 optimal weight: 0.8980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN F 177 GLN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7003 moved from start: 0.5995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 26004 Z= 0.224 Angle : 0.516 4.547 35520 Z= 0.281 Chirality : 0.045 0.315 4080 Planarity : 0.004 0.055 4656 Dihedral : 5.732 42.375 3621 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 3.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 1.70 % Allowed : 14.70 % Favored : 83.60 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.65 (0.13), residues: 3360 helix: -1.60 (0.33), residues: 219 sheet: -1.12 (0.15), residues: 1004 loop : -1.01 (0.13), residues: 2137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP K 189 HIS 0.003 0.001 HIS B 52 PHE 0.014 0.001 PHE C 257 TYR 0.014 0.001 TYR A 106 ARG 0.004 0.000 ARG G 141 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 349 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 304 time to evaluate : 3.998 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 VAL cc_start: 0.8325 (t) cc_final: 0.7879 (m) REVERT: A 32 LYS cc_start: 0.8072 (mttt) cc_final: 0.7336 (mmtm) REVERT: A 49 LEU cc_start: 0.8094 (OUTLIER) cc_final: 0.7393 (mt) REVERT: A 154 GLU cc_start: 0.8416 (tp30) cc_final: 0.7803 (tp30) REVERT: A 155 ASP cc_start: 0.8259 (t0) cc_final: 0.7678 (m-30) REVERT: A 158 SER cc_start: 0.7910 (t) cc_final: 0.7329 (m) REVERT: B 37 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7135 (mp0) REVERT: B 86 GLU cc_start: 0.6825 (pp20) cc_final: 0.6409 (mm-30) REVERT: C 183 GLU cc_start: 0.8559 (tt0) cc_final: 0.8156 (tt0) REVERT: C 267 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8331 (mp) REVERT: D 80 ARG cc_start: 0.6232 (ttp80) cc_final: 0.3913 (ptt-90) REVERT: E 37 GLU cc_start: 0.7923 (mp0) cc_final: 0.7515 (mp0) REVERT: E 55 GLU cc_start: 0.8036 (tt0) cc_final: 0.7229 (pt0) REVERT: E 60 GLU cc_start: 0.7365 (tt0) cc_final: 0.7159 (tt0) REVERT: E 77 LYS cc_start: 0.6688 (mptt) cc_final: 0.5964 (tppt) REVERT: E 84 THR cc_start: 0.7608 (m) cc_final: 0.7338 (p) REVERT: E 86 GLU cc_start: 0.7948 (tt0) cc_final: 0.7258 (mm-30) REVERT: F 55 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7566 (tt0) REVERT: F 86 GLU cc_start: 0.7789 (pm20) cc_final: 0.7232 (tt0) REVERT: F 155 ASP cc_start: 0.8546 (t0) cc_final: 0.7918 (m-30) REVERT: G 76 LYS cc_start: 0.7939 (ttpt) cc_final: 0.7513 (ttmm) REVERT: G 175 ASP cc_start: 0.7189 (m-30) cc_final: 0.6803 (p0) REVERT: H 55 GLU cc_start: 0.4525 (OUTLIER) cc_final: 0.2053 (mm-30) REVERT: H 69 GLU cc_start: 0.7433 (mt-10) cc_final: 0.7125 (mt-10) REVERT: H 85 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7282 (mt-10) REVERT: H 141 ARG cc_start: 0.8060 (mtp85) cc_final: 0.7684 (mtp85) REVERT: H 163 GLU cc_start: 0.4734 (mm-30) cc_final: 0.4250 (pt0) REVERT: I 76 LYS cc_start: 0.7828 (tttt) cc_final: 0.7540 (mtpt) REVERT: I 148 LYS cc_start: 0.8579 (ttpt) cc_final: 0.8362 (ttpp) REVERT: I 155 ASP cc_start: 0.8511 (t0) cc_final: 0.8102 (m-30) REVERT: I 188 ASP cc_start: 0.8408 (m-30) cc_final: 0.7970 (m-30) REVERT: I 228 ASN cc_start: 0.8225 (p0) cc_final: 0.8022 (p0) REVERT: J 4 LYS cc_start: 0.8230 (ttpt) cc_final: 0.7891 (ttpp) REVERT: J 81 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7043 (mp0) REVERT: J 84 THR cc_start: 0.8123 (m) cc_final: 0.7759 (p) REVERT: J 97 GLN cc_start: 0.6616 (mt0) cc_final: 0.6360 (mt0) REVERT: J 138 ASN cc_start: 0.7574 (p0) cc_final: 0.7125 (p0) REVERT: J 139 ASP cc_start: 0.7849 (p0) cc_final: 0.7196 (p0) REVERT: J 187 GLU cc_start: 0.7943 (tt0) cc_final: 0.7481 (tp30) REVERT: K 69 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7075 (mt-10) REVERT: K 155 ASP cc_start: 0.8658 (t0) cc_final: 0.8384 (m-30) REVERT: K 174 LEU cc_start: 0.5840 (OUTLIER) cc_final: 0.5425 (mm) REVERT: L 138 ASN cc_start: 0.7346 (t0) cc_final: 0.6962 (t0) REVERT: L 163 GLU cc_start: 0.5726 (mm-30) cc_final: 0.5179 (mm-30) REVERT: L 246 SER cc_start: 0.9049 (p) cc_final: 0.8800 (p) outliers start: 45 outliers final: 31 residues processed: 342 average time/residue: 0.9502 time to fit residues: 487.6708 Evaluate side-chains 318 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 283 time to evaluate : 3.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 236 ILE Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 158 SER Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 101 THR Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 117 ILE Chi-restraints excluded: chain H residue 45 THR Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 153 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 270 optimal weight: 3.9990 chunk 184 optimal weight: 3.9990 chunk 4 optimal weight: 1.9990 chunk 241 optimal weight: 4.9990 chunk 134 optimal weight: 5.9990 chunk 277 optimal weight: 1.9990 chunk 224 optimal weight: 4.9990 chunk 0 optimal weight: 3.9990 chunk 165 optimal weight: 6.9990 chunk 291 optimal weight: 0.7980 chunk 81 optimal weight: 7.9990 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7049 moved from start: 0.6325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.057 26004 Z= 0.401 Angle : 0.574 5.466 35520 Z= 0.313 Chirality : 0.047 0.310 4080 Planarity : 0.004 0.054 4656 Dihedral : 5.791 42.669 3621 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.57 % Favored : 94.43 % Rotamer: Outliers : 2.95 % Allowed : 14.70 % Favored : 82.35 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.81 (0.13), residues: 3360 helix: -1.45 (0.35), residues: 219 sheet: -1.25 (0.15), residues: 991 loop : -1.14 (0.12), residues: 2150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 189 HIS 0.005 0.001 HIS K 145 PHE 0.014 0.002 PHE F 173 TYR 0.017 0.002 TYR E 17 ARG 0.004 0.001 ARG F 141 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 366 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 288 time to evaluate : 4.276 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 VAL cc_start: 0.8228 (t) cc_final: 0.7890 (m) REVERT: A 32 LYS cc_start: 0.8020 (mttt) cc_final: 0.7287 (mmtm) REVERT: A 49 LEU cc_start: 0.8121 (OUTLIER) cc_final: 0.7485 (mt) REVERT: A 154 GLU cc_start: 0.8470 (tp30) cc_final: 0.7860 (tp30) REVERT: A 155 ASP cc_start: 0.8458 (OUTLIER) cc_final: 0.7954 (m-30) REVERT: A 158 SER cc_start: 0.7914 (t) cc_final: 0.7272 (m) REVERT: A 259 ILE cc_start: 0.7517 (OUTLIER) cc_final: 0.7304 (pt) REVERT: B 37 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7139 (mp0) REVERT: B 49 LEU cc_start: 0.7994 (OUTLIER) cc_final: 0.7773 (tp) REVERT: B 86 GLU cc_start: 0.6663 (OUTLIER) cc_final: 0.6276 (mm-30) REVERT: C 69 GLU cc_start: 0.5855 (OUTLIER) cc_final: 0.4794 (mm-30) REVERT: C 183 GLU cc_start: 0.8630 (tt0) cc_final: 0.8199 (tt0) REVERT: E 37 GLU cc_start: 0.7941 (mp0) cc_final: 0.7478 (mp0) REVERT: E 55 GLU cc_start: 0.8038 (tt0) cc_final: 0.7260 (pt0) REVERT: E 77 LYS cc_start: 0.6621 (mptt) cc_final: 0.5862 (tppt) REVERT: E 84 THR cc_start: 0.7752 (m) cc_final: 0.7461 (p) REVERT: E 86 GLU cc_start: 0.7760 (tt0) cc_final: 0.6972 (mm-30) REVERT: F 86 GLU cc_start: 0.7688 (pm20) cc_final: 0.7263 (tt0) REVERT: F 155 ASP cc_start: 0.8475 (t0) cc_final: 0.7911 (m-30) REVERT: G 76 LYS cc_start: 0.7987 (ttpt) cc_final: 0.7637 (ttmm) REVERT: G 80 ARG cc_start: 0.8465 (OUTLIER) cc_final: 0.7579 (ptt-90) REVERT: G 175 ASP cc_start: 0.7246 (m-30) cc_final: 0.6918 (p0) REVERT: H 55 GLU cc_start: 0.4549 (OUTLIER) cc_final: 0.2271 (mm-30) REVERT: H 69 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7057 (mt-10) REVERT: H 85 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7198 (mt-10) REVERT: H 141 ARG cc_start: 0.8083 (mtp85) cc_final: 0.7662 (mtp85) REVERT: H 153 ARG cc_start: 0.7860 (ptt-90) cc_final: 0.7438 (ptt180) REVERT: I 31 LEU cc_start: 0.7757 (OUTLIER) cc_final: 0.7466 (mp) REVERT: I 76 LYS cc_start: 0.7918 (tttt) cc_final: 0.7512 (mtpt) REVERT: I 77 LYS cc_start: 0.8198 (mmmt) cc_final: 0.7849 (tppt) REVERT: I 148 LYS cc_start: 0.8633 (ttpt) cc_final: 0.8398 (ttpp) REVERT: I 155 ASP cc_start: 0.8631 (t0) cc_final: 0.8236 (m-30) REVERT: I 228 ASN cc_start: 0.8238 (p0) cc_final: 0.7915 (p0) REVERT: I 257 PHE cc_start: 0.8005 (m-80) cc_final: 0.7753 (m-80) REVERT: J 4 LYS cc_start: 0.8330 (ttpt) cc_final: 0.8128 (ttpt) REVERT: J 55 GLU cc_start: 0.6042 (OUTLIER) cc_final: 0.4506 (mt-10) REVERT: J 67 ASP cc_start: 0.7227 (t0) cc_final: 0.6793 (t0) REVERT: J 84 THR cc_start: 0.8214 (m) cc_final: 0.7936 (p) REVERT: J 139 ASP cc_start: 0.7878 (p0) cc_final: 0.7450 (p0) REVERT: J 187 GLU cc_start: 0.8088 (tt0) cc_final: 0.7534 (tp30) REVERT: K 69 GLU cc_start: 0.7769 (mt-10) cc_final: 0.6996 (mt-10) REVERT: K 155 ASP cc_start: 0.8694 (t0) cc_final: 0.8284 (m-30) REVERT: K 174 LEU cc_start: 0.5939 (OUTLIER) cc_final: 0.5570 (mm) REVERT: K 176 TYR cc_start: 0.5786 (OUTLIER) cc_final: 0.4065 (t80) REVERT: K 183 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7148 (pt0) REVERT: L 138 ASN cc_start: 0.7472 (t0) cc_final: 0.7114 (t0) REVERT: L 163 GLU cc_start: 0.5774 (mm-30) cc_final: 0.4874 (mm-30) outliers start: 78 outliers final: 49 residues processed: 351 average time/residue: 0.9815 time to fit residues: 520.6042 Evaluate side-chains 326 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 264 time to evaluate : 3.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 104 GLU Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 236 ILE Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 45 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 158 SER Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain F residue 55 GLU Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 101 THR Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 57 ASP Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 117 ILE Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 52 HIS Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 136 VAL Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 96 THR Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain J residue 55 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain K residue 3 LEU Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain L residue 5 ASP Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Chi-restraints excluded: chain L residue 270 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 109 optimal weight: 10.0000 chunk 292 optimal weight: 5.9990 chunk 64 optimal weight: 3.9990 chunk 190 optimal weight: 9.9990 chunk 80 optimal weight: 0.6980 chunk 325 optimal weight: 1.9990 chunk 269 optimal weight: 2.9990 chunk 150 optimal weight: 1.9990 chunk 27 optimal weight: 10.0000 chunk 107 optimal weight: 9.9990 chunk 170 optimal weight: 1.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 226 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7038 moved from start: 0.6571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 26004 Z= 0.290 Angle : 0.517 4.740 35520 Z= 0.280 Chirality : 0.046 0.313 4080 Planarity : 0.004 0.057 4656 Dihedral : 5.503 40.666 3621 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.79 % Favored : 95.21 % Rotamer: Outliers : 2.58 % Allowed : 15.61 % Favored : 81.82 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.78 (0.13), residues: 3360 helix: -1.39 (0.35), residues: 220 sheet: -1.24 (0.15), residues: 996 loop : -1.11 (0.12), residues: 2144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 189 HIS 0.003 0.001 HIS E 38 PHE 0.013 0.001 PHE G 144 TYR 0.015 0.001 TYR A 106 ARG 0.003 0.000 ARG K 141 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 355 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 287 time to evaluate : 3.757 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8071 (mttt) cc_final: 0.7270 (mmtm) REVERT: A 49 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7468 (mt) REVERT: A 154 GLU cc_start: 0.8470 (tp30) cc_final: 0.7855 (tp30) REVERT: A 155 ASP cc_start: 0.8261 (t0) cc_final: 0.7741 (m-30) REVERT: A 158 SER cc_start: 0.7990 (t) cc_final: 0.7393 (m) REVERT: A 259 ILE cc_start: 0.7424 (OUTLIER) cc_final: 0.7209 (pt) REVERT: B 37 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7160 (mp0) REVERT: B 86 GLU cc_start: 0.6758 (OUTLIER) cc_final: 0.6372 (mm-30) REVERT: B 111 GLN cc_start: 0.8746 (OUTLIER) cc_final: 0.8393 (mp10) REVERT: C 69 GLU cc_start: 0.6054 (OUTLIER) cc_final: 0.4946 (mm-30) REVERT: C 183 GLU cc_start: 0.8591 (tt0) cc_final: 0.8166 (tt0) REVERT: E 37 GLU cc_start: 0.7949 (mp0) cc_final: 0.7466 (mp0) REVERT: E 55 GLU cc_start: 0.7981 (tt0) cc_final: 0.7182 (pt0) REVERT: E 77 LYS cc_start: 0.6670 (mptt) cc_final: 0.5918 (tppt) REVERT: E 84 THR cc_start: 0.7782 (m) cc_final: 0.7534 (p) REVERT: E 86 GLU cc_start: 0.7723 (tt0) cc_final: 0.6871 (mm-30) REVERT: F 55 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7505 (tt0) REVERT: F 86 GLU cc_start: 0.7608 (pm20) cc_final: 0.7392 (tt0) REVERT: F 155 ASP cc_start: 0.8552 (t0) cc_final: 0.7921 (m-30) REVERT: G 76 LYS cc_start: 0.8002 (ttpt) cc_final: 0.7692 (ttmm) REVERT: G 80 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7564 (ptt-90) REVERT: G 175 ASP cc_start: 0.7180 (m-30) cc_final: 0.6930 (p0) REVERT: H 55 GLU cc_start: 0.4454 (OUTLIER) cc_final: 0.2084 (mm-30) REVERT: H 69 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7110 (mt-10) REVERT: H 85 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7238 (mt-10) REVERT: H 141 ARG cc_start: 0.8040 (mtp85) cc_final: 0.7771 (mtp85) REVERT: H 163 GLU cc_start: 0.4969 (mm-30) cc_final: 0.4604 (pt0) REVERT: I 31 LEU cc_start: 0.7677 (OUTLIER) cc_final: 0.7401 (mp) REVERT: I 77 LYS cc_start: 0.8307 (mmmt) cc_final: 0.8039 (tppt) REVERT: I 148 LYS cc_start: 0.8692 (ttpt) cc_final: 0.8480 (ttpp) REVERT: I 155 ASP cc_start: 0.8638 (t0) cc_final: 0.8253 (m-30) REVERT: I 188 ASP cc_start: 0.8482 (m-30) cc_final: 0.8130 (m-30) REVERT: I 228 ASN cc_start: 0.8115 (p0) cc_final: 0.7779 (p0) REVERT: J 4 LYS cc_start: 0.8340 (ttpt) cc_final: 0.8104 (ttpt) REVERT: J 67 ASP cc_start: 0.7218 (t0) cc_final: 0.6829 (t0) REVERT: J 81 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7161 (mp0) REVERT: K 69 GLU cc_start: 0.7707 (mt-10) cc_final: 0.6899 (mt-10) REVERT: K 155 ASP cc_start: 0.8650 (t0) cc_final: 0.8203 (m-30) REVERT: K 174 LEU cc_start: 0.5861 (OUTLIER) cc_final: 0.5375 (mm) REVERT: K 176 TYR cc_start: 0.5809 (OUTLIER) cc_final: 0.4077 (t80) REVERT: K 183 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7155 (pt0) REVERT: L 85 GLU cc_start: 0.7649 (mp0) cc_final: 0.6968 (mp0) REVERT: L 138 ASN cc_start: 0.7459 (t0) cc_final: 0.7065 (t0) REVERT: L 163 GLU cc_start: 0.5684 (mm-30) cc_final: 0.4952 (mm-30) outliers start: 68 outliers final: 42 residues processed: 336 average time/residue: 0.9846 time to fit residues: 506.3016 Evaluate side-chains 328 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 274 time to evaluate : 3.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 111 GLN Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 236 ILE Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 158 SER Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain F residue 55 GLU Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 161 THR Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 117 ILE Chi-restraints excluded: chain G residue 137 ASP Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 45 THR Chi-restraints excluded: chain H residue 52 HIS Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 77 LYS Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 313 optimal weight: 0.0870 chunk 36 optimal weight: 0.2980 chunk 185 optimal weight: 2.9990 chunk 237 optimal weight: 0.9990 chunk 183 optimal weight: 3.9990 chunk 273 optimal weight: 20.0000 chunk 181 optimal weight: 0.6980 chunk 323 optimal weight: 3.9990 chunk 202 optimal weight: 1.9990 chunk 197 optimal weight: 4.9990 chunk 149 optimal weight: 0.9990 overall best weight: 0.6162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN F 177 GLN I 177 GLN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7001 moved from start: 0.6651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 26004 Z= 0.141 Angle : 0.466 4.350 35520 Z= 0.251 Chirality : 0.044 0.313 4080 Planarity : 0.003 0.052 4656 Dihedral : 5.046 38.797 3621 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 1.67 % Allowed : 16.70 % Favored : 81.63 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.13), residues: 3360 helix: -1.12 (0.36), residues: 214 sheet: -0.99 (0.15), residues: 975 loop : -0.94 (0.13), residues: 2171 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 189 HIS 0.002 0.000 HIS E 38 PHE 0.015 0.001 PHE I 257 TYR 0.013 0.001 TYR L 182 ARG 0.003 0.000 ARG A 153 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 337 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 293 time to evaluate : 4.105 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 THR cc_start: 0.8376 (t) cc_final: 0.8155 (t) REVERT: A 48 ASP cc_start: 0.7406 (p0) cc_final: 0.7177 (p0) REVERT: A 49 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7384 (mt) REVERT: A 71 ARG cc_start: 0.7379 (OUTLIER) cc_final: 0.4920 (ppt170) REVERT: A 154 GLU cc_start: 0.8420 (tp30) cc_final: 0.7814 (tp30) REVERT: A 155 ASP cc_start: 0.8285 (t0) cc_final: 0.7786 (m-30) REVERT: A 158 SER cc_start: 0.7939 (t) cc_final: 0.7454 (m) REVERT: B 37 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7175 (mp0) REVERT: B 86 GLU cc_start: 0.6614 (OUTLIER) cc_final: 0.6399 (pt0) REVERT: C 182 TYR cc_start: 0.8944 (p90) cc_final: 0.8710 (p90) REVERT: C 183 GLU cc_start: 0.8563 (tt0) cc_final: 0.8127 (tt0) REVERT: D 5 ASP cc_start: 0.7776 (m-30) cc_final: 0.7009 (t0) REVERT: D 80 ARG cc_start: 0.6620 (ttp80) cc_final: 0.4082 (ptt-90) REVERT: D 85 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6786 (mt-10) REVERT: E 37 GLU cc_start: 0.7860 (mp0) cc_final: 0.7442 (mp0) REVERT: E 55 GLU cc_start: 0.8004 (tt0) cc_final: 0.7250 (pt0) REVERT: E 77 LYS cc_start: 0.6705 (mptt) cc_final: 0.5773 (ttpp) REVERT: E 86 GLU cc_start: 0.7661 (tt0) cc_final: 0.6857 (mm-30) REVERT: E 154 GLU cc_start: 0.8219 (tp30) cc_final: 0.7439 (tp30) REVERT: F 155 ASP cc_start: 0.8532 (t0) cc_final: 0.7862 (m-30) REVERT: G 76 LYS cc_start: 0.8121 (ttpt) cc_final: 0.7670 (ttmm) REVERT: G 80 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.7517 (ptt-90) REVERT: G 175 ASP cc_start: 0.7168 (m-30) cc_final: 0.6920 (p0) REVERT: H 55 GLU cc_start: 0.4623 (OUTLIER) cc_final: 0.1991 (mm-30) REVERT: H 69 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7008 (mt-10) REVERT: H 85 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7201 (mt-10) REVERT: H 141 ARG cc_start: 0.7993 (mtp85) cc_final: 0.7598 (mtp85) REVERT: I 31 LEU cc_start: 0.7563 (OUTLIER) cc_final: 0.7362 (mp) REVERT: I 69 GLU cc_start: 0.7714 (tt0) cc_final: 0.7401 (mt-10) REVERT: I 77 LYS cc_start: 0.8299 (mmmt) cc_final: 0.8035 (tppt) REVERT: I 155 ASP cc_start: 0.8548 (t0) cc_final: 0.8210 (m-30) REVERT: I 228 ASN cc_start: 0.8024 (p0) cc_final: 0.7811 (p0) REVERT: I 257 PHE cc_start: 0.7422 (m-80) cc_final: 0.7154 (m-80) REVERT: J 55 GLU cc_start: 0.5672 (OUTLIER) cc_final: 0.3886 (mt-10) REVERT: J 81 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7111 (mp0) REVERT: J 128 GLU cc_start: 0.8814 (OUTLIER) cc_final: 0.8559 (mp0) REVERT: J 139 ASP cc_start: 0.7156 (p0) cc_final: 0.6569 (p0) REVERT: J 158 SER cc_start: 0.8763 (t) cc_final: 0.8356 (m) REVERT: K 69 GLU cc_start: 0.7686 (mt-10) cc_final: 0.6863 (mt-10) REVERT: K 155 ASP cc_start: 0.8692 (t0) cc_final: 0.8262 (m-30) REVERT: K 176 TYR cc_start: 0.5682 (OUTLIER) cc_final: 0.4002 (t80) REVERT: L 85 GLU cc_start: 0.7699 (mp0) cc_final: 0.6891 (mp0) REVERT: L 138 ASN cc_start: 0.7432 (t0) cc_final: 0.7049 (t0) REVERT: L 163 GLU cc_start: 0.5491 (mm-30) cc_final: 0.4835 (mm-30) outliers start: 44 outliers final: 29 residues processed: 330 average time/residue: 1.0216 time to fit residues: 505.2707 Evaluate side-chains 312 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 274 time to evaluate : 3.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 71 ARG Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 77 LYS Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 ASP Chi-restraints excluded: chain J residue 55 GLU Chi-restraints excluded: chain J residue 128 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 169 VAL Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 200 optimal weight: 3.9990 chunk 129 optimal weight: 2.9990 chunk 193 optimal weight: 9.9990 chunk 97 optimal weight: 0.4980 chunk 63 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 205 optimal weight: 3.9990 chunk 220 optimal weight: 20.0000 chunk 160 optimal weight: 20.0000 chunk 30 optimal weight: 0.0980 chunk 254 optimal weight: 3.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN F 138 ASN F 177 GLN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7043 moved from start: 0.6818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 26004 Z= 0.334 Angle : 0.520 4.616 35520 Z= 0.281 Chirality : 0.046 0.310 4080 Planarity : 0.004 0.054 4656 Dihedral : 5.260 40.674 3621 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 2.16 % Allowed : 16.67 % Favored : 81.17 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.64 (0.13), residues: 3360 helix: -1.20 (0.36), residues: 220 sheet: -1.11 (0.15), residues: 998 loop : -1.04 (0.13), residues: 2142 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 189 HIS 0.003 0.001 HIS K 145 PHE 0.013 0.002 PHE J 144 TYR 0.016 0.001 TYR L 182 ARG 0.003 0.000 ARG G 141 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 337 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 280 time to evaluate : 3.979 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ARG cc_start: 0.7615 (OUTLIER) cc_final: 0.7409 (mtp-110) REVERT: A 45 THR cc_start: 0.8410 (t) cc_final: 0.8181 (t) REVERT: A 49 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7525 (mt) REVERT: A 154 GLU cc_start: 0.8463 (tp30) cc_final: 0.7829 (tp30) REVERT: A 155 ASP cc_start: 0.8440 (t0) cc_final: 0.7932 (m-30) REVERT: A 158 SER cc_start: 0.7949 (t) cc_final: 0.7448 (m) REVERT: B 37 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7150 (mp0) REVERT: B 86 GLU cc_start: 0.6746 (OUTLIER) cc_final: 0.6402 (mm-30) REVERT: C 69 GLU cc_start: 0.5851 (OUTLIER) cc_final: 0.4775 (mm-30) REVERT: C 183 GLU cc_start: 0.8609 (tt0) cc_final: 0.8234 (tt0) REVERT: D 80 ARG cc_start: 0.6609 (ttp80) cc_final: 0.4045 (ptt-90) REVERT: D 85 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6750 (mt-10) REVERT: D 228 ASN cc_start: 0.8920 (t0) cc_final: 0.8561 (t0) REVERT: E 37 GLU cc_start: 0.7925 (mp0) cc_final: 0.7444 (mp0) REVERT: E 55 GLU cc_start: 0.7989 (tt0) cc_final: 0.7205 (pt0) REVERT: E 77 LYS cc_start: 0.6665 (mptt) cc_final: 0.5633 (ttpp) REVERT: E 86 GLU cc_start: 0.7689 (tt0) cc_final: 0.6894 (tp30) REVERT: E 154 GLU cc_start: 0.8227 (tp30) cc_final: 0.7442 (tp30) REVERT: F 155 ASP cc_start: 0.8530 (t0) cc_final: 0.7891 (m-30) REVERT: G 76 LYS cc_start: 0.8106 (ttpt) cc_final: 0.7719 (ttmm) REVERT: G 80 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.7580 (ptt-90) REVERT: G 175 ASP cc_start: 0.7156 (m-30) cc_final: 0.6931 (p0) REVERT: H 55 GLU cc_start: 0.4508 (OUTLIER) cc_final: 0.1928 (mm-30) REVERT: H 69 GLU cc_start: 0.7433 (mt-10) cc_final: 0.7064 (mt-10) REVERT: H 85 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7186 (mt-10) REVERT: H 163 GLU cc_start: 0.7677 (pm20) cc_final: 0.7367 (pt0) REVERT: I 31 LEU cc_start: 0.7732 (OUTLIER) cc_final: 0.7446 (mp) REVERT: I 77 LYS cc_start: 0.8312 (mmmt) cc_final: 0.8036 (tppt) REVERT: I 155 ASP cc_start: 0.8595 (t0) cc_final: 0.8247 (m-30) REVERT: I 188 ASP cc_start: 0.8453 (m-30) cc_final: 0.8065 (m-30) REVERT: I 228 ASN cc_start: 0.8082 (p0) cc_final: 0.7854 (p0) REVERT: I 257 PHE cc_start: 0.7397 (m-80) cc_final: 0.7129 (m-80) REVERT: J 4 LYS cc_start: 0.8162 (ttpt) cc_final: 0.7802 (ttpp) REVERT: J 55 GLU cc_start: 0.5788 (OUTLIER) cc_final: 0.4120 (mt-10) REVERT: J 81 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7155 (mp0) REVERT: J 128 GLU cc_start: 0.8837 (OUTLIER) cc_final: 0.8599 (mp0) REVERT: J 158 SER cc_start: 0.8795 (t) cc_final: 0.8345 (m) REVERT: K 69 GLU cc_start: 0.7724 (mt-10) cc_final: 0.6858 (mt-10) REVERT: K 155 ASP cc_start: 0.8640 (t0) cc_final: 0.8229 (m-30) REVERT: K 174 LEU cc_start: 0.5883 (OUTLIER) cc_final: 0.5432 (mm) REVERT: K 176 TYR cc_start: 0.5792 (OUTLIER) cc_final: 0.4044 (t80) REVERT: K 183 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7174 (pt0) REVERT: K 257 PHE cc_start: 0.7305 (m-80) cc_final: 0.7059 (m-80) REVERT: L 85 GLU cc_start: 0.7766 (mp0) cc_final: 0.7122 (mp0) REVERT: L 138 ASN cc_start: 0.7448 (t0) cc_final: 0.7059 (t0) REVERT: L 163 GLU cc_start: 0.5586 (mm-30) cc_final: 0.4913 (mm-30) outliers start: 57 outliers final: 40 residues processed: 325 average time/residue: 1.0069 time to fit residues: 495.9280 Evaluate side-chains 322 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 270 time to evaluate : 3.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ARG Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain C residue 69 GLU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 77 LYS Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 ASP Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain J residue 9 LEU Chi-restraints excluded: chain J residue 55 GLU Chi-restraints excluded: chain J residue 128 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 169 VAL Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Chi-restraints excluded: chain L residue 212 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 294 optimal weight: 3.9990 chunk 310 optimal weight: 2.9990 chunk 283 optimal weight: 0.8980 chunk 301 optimal weight: 1.9990 chunk 181 optimal weight: 0.6980 chunk 131 optimal weight: 3.9990 chunk 236 optimal weight: 3.9990 chunk 92 optimal weight: 0.0070 chunk 272 optimal weight: 6.9990 chunk 285 optimal weight: 1.9990 chunk 300 optimal weight: 20.0000 overall best weight: 1.1202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7019 moved from start: 0.6885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 26004 Z= 0.194 Angle : 0.473 4.461 35520 Z= 0.254 Chirality : 0.045 0.313 4080 Planarity : 0.004 0.067 4656 Dihedral : 5.024 39.546 3621 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.26 % Favored : 95.74 % Rotamer: Outliers : 1.93 % Allowed : 17.01 % Favored : 81.06 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.13), residues: 3360 helix: -1.00 (0.37), residues: 214 sheet: -0.97 (0.15), residues: 992 loop : -0.98 (0.13), residues: 2154 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 189 HIS 0.003 0.001 HIS E 38 PHE 0.011 0.001 PHE C 257 TYR 0.014 0.001 TYR L 182 ARG 0.007 0.000 ARG G 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 335 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 284 time to evaluate : 3.994 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8050 (mttt) cc_final: 0.7359 (mmtm) REVERT: A 45 THR cc_start: 0.8366 (t) cc_final: 0.8145 (t) REVERT: A 49 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7364 (mt) REVERT: A 83 GLU cc_start: 0.7479 (tt0) cc_final: 0.6917 (pm20) REVERT: A 154 GLU cc_start: 0.8441 (tp30) cc_final: 0.7823 (tp30) REVERT: A 155 ASP cc_start: 0.8307 (t0) cc_final: 0.7776 (m-30) REVERT: A 158 SER cc_start: 0.7939 (t) cc_final: 0.7455 (m) REVERT: B 37 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7179 (mp0) REVERT: B 86 GLU cc_start: 0.6708 (OUTLIER) cc_final: 0.6212 (tt0) REVERT: C 182 TYR cc_start: 0.8948 (p90) cc_final: 0.8727 (p90) REVERT: C 183 GLU cc_start: 0.8599 (tt0) cc_final: 0.8226 (tt0) REVERT: D 80 ARG cc_start: 0.6638 (ttp80) cc_final: 0.4078 (ptt-90) REVERT: D 85 GLU cc_start: 0.6992 (mt-10) cc_final: 0.6741 (mt-10) REVERT: E 37 GLU cc_start: 0.7930 (mp0) cc_final: 0.7458 (mp0) REVERT: E 55 GLU cc_start: 0.7990 (tt0) cc_final: 0.7200 (pt0) REVERT: E 77 LYS cc_start: 0.6704 (mptt) cc_final: 0.5693 (ttpp) REVERT: E 86 GLU cc_start: 0.7451 (tt0) cc_final: 0.6696 (tp30) REVERT: F 154 GLU cc_start: 0.8282 (tp30) cc_final: 0.7659 (tp30) REVERT: F 155 ASP cc_start: 0.8553 (t0) cc_final: 0.7881 (m-30) REVERT: G 76 LYS cc_start: 0.8034 (ttpt) cc_final: 0.7653 (ttmm) REVERT: G 80 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7542 (ptt-90) REVERT: G 175 ASP cc_start: 0.7159 (m-30) cc_final: 0.6938 (p0) REVERT: H 55 GLU cc_start: 0.4412 (OUTLIER) cc_final: 0.2268 (mm-30) REVERT: H 69 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6944 (mt-10) REVERT: H 85 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7164 (mt-10) REVERT: H 141 ARG cc_start: 0.7848 (OUTLIER) cc_final: 0.7352 (mtp85) REVERT: H 163 GLU cc_start: 0.7637 (pm20) cc_final: 0.7421 (pt0) REVERT: I 31 LEU cc_start: 0.7672 (OUTLIER) cc_final: 0.7441 (mp) REVERT: I 69 GLU cc_start: 0.7634 (tt0) cc_final: 0.7334 (mt-10) REVERT: I 77 LYS cc_start: 0.8314 (mmmt) cc_final: 0.8029 (tppt) REVERT: I 155 ASP cc_start: 0.8554 (t0) cc_final: 0.8220 (m-30) REVERT: I 188 ASP cc_start: 0.8476 (m-30) cc_final: 0.8064 (m-30) REVERT: I 228 ASN cc_start: 0.8079 (p0) cc_final: 0.7851 (p0) REVERT: I 257 PHE cc_start: 0.7430 (m-80) cc_final: 0.7119 (m-80) REVERT: J 4 LYS cc_start: 0.8108 (ttpt) cc_final: 0.7802 (ttpp) REVERT: J 55 GLU cc_start: 0.5794 (OUTLIER) cc_final: 0.4122 (mt-10) REVERT: J 81 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7248 (mp0) REVERT: J 128 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8559 (mp0) REVERT: J 138 ASN cc_start: 0.7328 (p0) cc_final: 0.7092 (p0) REVERT: J 158 SER cc_start: 0.8747 (t) cc_final: 0.8293 (m) REVERT: K 69 GLU cc_start: 0.7765 (mt-10) cc_final: 0.6890 (mt-10) REVERT: K 89 ASP cc_start: 0.8587 (OUTLIER) cc_final: 0.8302 (m-30) REVERT: K 155 ASP cc_start: 0.8639 (t0) cc_final: 0.8238 (m-30) REVERT: K 174 LEU cc_start: 0.5822 (OUTLIER) cc_final: 0.5327 (mm) REVERT: K 257 PHE cc_start: 0.7339 (m-80) cc_final: 0.7089 (m-80) REVERT: L 85 GLU cc_start: 0.7684 (mp0) cc_final: 0.7008 (mp0) REVERT: L 138 ASN cc_start: 0.7413 (t0) cc_final: 0.7034 (t0) REVERT: L 163 GLU cc_start: 0.5464 (mm-30) cc_final: 0.4890 (mm-30) outliers start: 51 outliers final: 38 residues processed: 325 average time/residue: 0.9629 time to fit residues: 465.8284 Evaluate side-chains 325 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 277 time to evaluate : 3.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 94 ASN Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 267 LEU Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 77 LYS Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 141 ARG Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 ASP Chi-restraints excluded: chain J residue 55 GLU Chi-restraints excluded: chain J residue 128 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 169 VAL Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 89 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Chi-restraints excluded: chain L residue 212 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 198 optimal weight: 0.6980 chunk 319 optimal weight: 0.6980 chunk 194 optimal weight: 3.9990 chunk 151 optimal weight: 0.9990 chunk 221 optimal weight: 8.9990 chunk 334 optimal weight: 10.0000 chunk 308 optimal weight: 2.9990 chunk 266 optimal weight: 3.9990 chunk 27 optimal weight: 10.0000 chunk 205 optimal weight: 3.9990 chunk 163 optimal weight: 0.7980 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN F 138 ASN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7022 moved from start: 0.7004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 26004 Z= 0.213 Angle : 0.478 4.471 35520 Z= 0.257 Chirality : 0.045 0.313 4080 Planarity : 0.004 0.055 4656 Dihedral : 4.954 39.202 3621 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Rotamer: Outliers : 2.20 % Allowed : 16.78 % Favored : 81.02 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.13), residues: 3360 helix: -0.97 (0.37), residues: 214 sheet: -0.94 (0.15), residues: 973 loop : -0.98 (0.12), residues: 2173 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 189 HIS 0.003 0.001 HIS E 38 PHE 0.010 0.001 PHE C 257 TYR 0.014 0.001 TYR L 182 ARG 0.008 0.000 ARG G 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6720 Ramachandran restraints generated. 3360 Oldfield, 0 Emsley, 3360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Residue ALA 2 is missing expected H atoms. Skipping. Evaluate side-chains 345 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 287 time to evaluate : 3.902 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 THR cc_start: 0.8340 (t) cc_final: 0.8125 (t) REVERT: A 49 LEU cc_start: 0.7986 (OUTLIER) cc_final: 0.7421 (mt) REVERT: A 71 ARG cc_start: 0.7502 (OUTLIER) cc_final: 0.5035 (ppt170) REVERT: A 83 GLU cc_start: 0.7498 (tt0) cc_final: 0.6980 (pm20) REVERT: A 154 GLU cc_start: 0.8442 (tp30) cc_final: 0.7819 (tp30) REVERT: A 155 ASP cc_start: 0.8322 (t0) cc_final: 0.7793 (m-30) REVERT: A 158 SER cc_start: 0.7954 (t) cc_final: 0.7440 (m) REVERT: B 37 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7184 (mp0) REVERT: B 86 GLU cc_start: 0.6729 (OUTLIER) cc_final: 0.6202 (tt0) REVERT: C 182 TYR cc_start: 0.8956 (p90) cc_final: 0.8747 (p90) REVERT: C 183 GLU cc_start: 0.8599 (tt0) cc_final: 0.8197 (tt0) REVERT: D 80 ARG cc_start: 0.6734 (ttp80) cc_final: 0.4222 (ptt-90) REVERT: D 85 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6741 (mt-10) REVERT: E 37 GLU cc_start: 0.7931 (mp0) cc_final: 0.7445 (mp0) REVERT: E 55 GLU cc_start: 0.7985 (tt0) cc_final: 0.7196 (pt0) REVERT: E 77 LYS cc_start: 0.6874 (mptt) cc_final: 0.5878 (ttpp) REVERT: E 86 GLU cc_start: 0.7485 (tt0) cc_final: 0.6776 (tp30) REVERT: E 154 GLU cc_start: 0.8314 (tp30) cc_final: 0.7569 (tp30) REVERT: F 154 GLU cc_start: 0.8282 (tp30) cc_final: 0.7658 (tp30) REVERT: F 155 ASP cc_start: 0.8547 (t0) cc_final: 0.7881 (m-30) REVERT: G 76 LYS cc_start: 0.8085 (ttpt) cc_final: 0.7723 (ttmm) REVERT: G 80 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7533 (ptt-90) REVERT: G 175 ASP cc_start: 0.7146 (m-30) cc_final: 0.6929 (p0) REVERT: H 30 GLN cc_start: 0.8156 (mt0) cc_final: 0.7876 (mt0) REVERT: H 55 GLU cc_start: 0.4384 (OUTLIER) cc_final: 0.3309 (mt-10) REVERT: H 69 GLU cc_start: 0.7334 (mt-10) cc_final: 0.6928 (mt-10) REVERT: H 85 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7221 (mt-10) REVERT: H 141 ARG cc_start: 0.7886 (mtp85) cc_final: 0.7392 (mtp85) REVERT: H 163 GLU cc_start: 0.7653 (pm20) cc_final: 0.7441 (pt0) REVERT: I 31 LEU cc_start: 0.7663 (OUTLIER) cc_final: 0.7397 (mp) REVERT: I 69 GLU cc_start: 0.7636 (tt0) cc_final: 0.7348 (mt-10) REVERT: I 77 LYS cc_start: 0.8319 (mmmt) cc_final: 0.8031 (tppt) REVERT: I 155 ASP cc_start: 0.8451 (t0) cc_final: 0.8121 (m-30) REVERT: I 188 ASP cc_start: 0.8478 (m-30) cc_final: 0.8057 (m-30) REVERT: I 257 PHE cc_start: 0.7499 (m-80) cc_final: 0.7168 (m-80) REVERT: J 4 LYS cc_start: 0.8063 (ttpt) cc_final: 0.7763 (ttpp) REVERT: J 55 GLU cc_start: 0.5647 (OUTLIER) cc_final: 0.3879 (mt-10) REVERT: J 81 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7257 (mp0) REVERT: J 128 GLU cc_start: 0.8818 (OUTLIER) cc_final: 0.8556 (mp0) REVERT: J 138 ASN cc_start: 0.7375 (p0) cc_final: 0.7076 (p0) REVERT: J 158 SER cc_start: 0.8766 (t) cc_final: 0.8327 (m) REVERT: K 69 GLU cc_start: 0.7757 (mt-10) cc_final: 0.6937 (mt-10) REVERT: K 89 ASP cc_start: 0.8594 (OUTLIER) cc_final: 0.8313 (m-30) REVERT: K 155 ASP cc_start: 0.8612 (t0) cc_final: 0.8211 (m-30) REVERT: K 174 LEU cc_start: 0.5840 (OUTLIER) cc_final: 0.5345 (mm) REVERT: K 176 TYR cc_start: 0.5578 (OUTLIER) cc_final: 0.3870 (t80) REVERT: K 183 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7120 (pt0) REVERT: K 257 PHE cc_start: 0.7348 (m-80) cc_final: 0.7071 (m-80) REVERT: L 85 GLU cc_start: 0.7740 (mp0) cc_final: 0.7028 (mp0) REVERT: L 138 ASN cc_start: 0.7393 (t0) cc_final: 0.7009 (t0) REVERT: L 163 GLU cc_start: 0.5625 (mm-30) cc_final: 0.5075 (mm-30) outliers start: 58 outliers final: 42 residues processed: 332 average time/residue: 0.9617 time to fit residues: 478.7414 Evaluate side-chains 332 residues out of total 2640 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 278 time to evaluate : 4.153 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ARG Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 71 ARG Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 86 GLU Chi-restraints excluded: chain B residue 94 ASN Chi-restraints excluded: chain B residue 153 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain C residue 6 ASP Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 257 PHE Chi-restraints excluded: chain D residue 5 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain E residue 6 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 129 ARG Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain F residue 70 VAL Chi-restraints excluded: chain F residue 93 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain G residue 42 TRP Chi-restraints excluded: chain G residue 79 LEU Chi-restraints excluded: chain G residue 80 ARG Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain H residue 55 GLU Chi-restraints excluded: chain H residue 77 LYS Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 ASP Chi-restraints excluded: chain J residue 55 GLU Chi-restraints excluded: chain J residue 128 GLU Chi-restraints excluded: chain J residue 167 LEU Chi-restraints excluded: chain J residue 169 VAL Chi-restraints excluded: chain K residue 33 LEU Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 89 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 111 GLN Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 176 TYR Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 79 LEU Chi-restraints excluded: chain L residue 140 VAL Chi-restraints excluded: chain L residue 153 ARG Chi-restraints excluded: chain L residue 212 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 211 optimal weight: 3.9990 chunk 283 optimal weight: 0.7980 chunk 81 optimal weight: 5.9990 chunk 245 optimal weight: 9.9990 chunk 39 optimal weight: 0.6980 chunk 74 optimal weight: 0.9980 chunk 266 optimal weight: 4.9990 chunk 111 optimal weight: 7.9990 chunk 274 optimal weight: 20.0000 chunk 33 optimal weight: 1.9990 chunk 49 optimal weight: 0.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 138 ASN G 30 GLN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3540 r_free = 0.3540 target = 0.148697 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3038 r_free = 0.3038 target = 0.111427 restraints weight = 819290.670| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3049 r_free = 0.3049 target = 0.112240 restraints weight = 543844.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.112298 restraints weight = 489495.445| |-----------------------------------------------------------------------------| r_work (final): 0.2844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7656 moved from start: 0.7063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 26004 Z= 0.190 Angle : 0.469 4.417 35520 Z= 0.251 Chirality : 0.045 0.312 4080 Planarity : 0.003 0.060 4656 Dihedral : 4.860 38.939 3621 Min Nonbonded Distance : 2.211 Molprobity Statistics. All-atom Clashscore : 3.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 2.27 % Allowed : 16.86 % Favored : 80.87 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.13), residues: 3360 helix: -0.94 (0.37), residues: 214 sheet: -0.92 (0.15), residues: 987 loop : -0.95 (0.12), residues: 2159 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 42 HIS 0.003 0.001 HIS E 38 PHE 0.013 0.001 PHE C 257 TYR 0.014 0.001 TYR L 182 ARG 0.008 0.000 ARG G 44 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10553.14 seconds wall clock time: 184 minutes 35.97 seconds (11075.97 seconds total)