Starting phenix.real_space_refine on Fri Mar 6 19:06:20 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.cif Found real_map, /net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.19 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.map" model { file = "/net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8fcu_28993/03_2026/8fcu_28993.cif" } resolution = 3.19 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.069 sd= 0.876 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 859 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 159 5.49 5 Mg 1 5.21 5 S 121 5.16 5 C 20442 2.51 5 N 5567 2.21 5 O 6402 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 59 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 32692 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1745 Classifications: {'peptide': 212} Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 196} Chain: "B" Number of atoms: 1702 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1702 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 199} Chain: "C" Number of atoms: 2323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2323 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 10, 'TRANS': 274} Chain breaks: 1 Chain: "D" Number of atoms: 2323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2323 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 10, 'TRANS': 274} Chain breaks: 1 Chain: "E" Number of atoms: 2330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2330 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 10, 'TRANS': 275} Chain breaks: 1 Chain: "F" Number of atoms: 2323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2323 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 10, 'TRANS': 274} Chain breaks: 1 Chain: "G" Number of atoms: 2323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2323 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 10, 'TRANS': 274} Chain breaks: 1 Chain: "H" Number of atoms: 2323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2323 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 10, 'TRANS': 274} Chain breaks: 1 Chain: "I" Number of atoms: 4147 Number of conformers: 1 Conformer: "" Number of residues, atoms: 494, 4147 Classifications: {'peptide': 494} Link IDs: {'PTRANS': 13, 'TRANS': 480} Chain: "J" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 917 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 4, 'TRANS': 104} Chain: "K" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 917 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 4, 'TRANS': 104} Chain: "L" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 917 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 4, 'TRANS': 104} Chain: "M" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 1342 Classifications: {'RNA': 63} Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 9, 'rna3p_pur': 16, 'rna3p_pyr': 21} Link IDs: {'rna2p': 26, 'rna3p': 36} Chain: "N" Number of atoms: 1282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 1282 Classifications: {'DNA': 63} Link IDs: {'rna3p': 62} Chain: "O" Number of atoms: 620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 620 Classifications: {'DNA': 30} Link IDs: {'rna3p': 29} Chain breaks: 1 Chain: "P" Number of atoms: 2618 Number of conformers: 1 Conformer: "" Number of residues, atoms: 327, 2618 Classifications: {'peptide': 327} Link IDs: {'PTRANS': 15, 'TRANS': 311} Chain: "Q" Number of atoms: 2508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2508 Classifications: {'peptide': 310} Link IDs: {'PTRANS': 13, 'TRANS': 296} Chain breaks: 1 Chain: "Q" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 6.41, per 1000 atoms: 0.20 Number of scatterers: 32692 At special positions: 0 Unit cell: (105.4, 168.64, 254.014, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 121 16.00 P 159 15.00 Mg 1 11.99 O 6402 8.00 N 5567 7.00 C 20442 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.57 Conformation dependent library (CDL) restraints added in 1.2 seconds 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6750 Finding SS restraints... Secondary structure from input PDB file: 143 helices and 49 sheets defined 42.9% alpha, 18.0% beta 56 base pairs and 90 stacking pairs defined. Time for finding SS restraints: 4.33 Creating SS restraints... Processing helix chain 'A' and resid 32 through 44 Processing helix chain 'A' and resid 115 through 126 Processing helix chain 'A' and resid 201 through 205 Processing helix chain 'B' and resid 27 through 39 Processing helix chain 'B' and resid 40 through 44 Processing helix chain 'B' and resid 79 through 82 Processing helix chain 'B' and resid 83 through 88 Processing helix chain 'B' and resid 127 through 142 Processing helix chain 'B' and resid 185 through 196 Processing helix chain 'B' and resid 211 through 220 removed outlier: 3.634A pdb=" N THR B 220 " --> pdb=" O GLU B 216 " (cutoff:3.500A) Processing helix chain 'C' and resid 47 through 49 No H-bonds generated for 'chain 'C' and resid 47 through 49' Processing helix chain 'C' and resid 56 through 71 removed outlier: 3.617A pdb=" N ILE C 60 " --> pdb=" O GLY C 56 " (cutoff:3.500A) Processing helix chain 'C' and resid 98 through 105 Processing helix chain 'C' and resid 189 through 191 No H-bonds generated for 'chain 'C' and resid 189 through 191' Processing helix chain 'C' and resid 193 through 195 No H-bonds generated for 'chain 'C' and resid 193 through 195' Processing helix chain 'C' and resid 196 through 206 removed outlier: 3.873A pdb=" N MET C 200 " --> pdb=" O ARG C 196 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP C 202 " --> pdb=" O LEU C 198 " (cutoff:3.500A) Processing helix chain 'C' and resid 255 through 265 removed outlier: 3.897A pdb=" N GLY C 265 " --> pdb=" O GLU C 261 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 270 No H-bonds generated for 'chain 'C' and resid 268 through 270' Processing helix chain 'C' and resid 277 through 285 removed outlier: 3.610A pdb=" N GLN C 284 " --> pdb=" O LYS C 280 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU C 285 " --> pdb=" O ASP C 281 " (cutoff:3.500A) Processing helix chain 'C' and resid 301 through 317 removed outlier: 3.535A pdb=" N MET C 305 " --> pdb=" O ASN C 301 " (cutoff:3.500A) Processing helix chain 'D' and resid 47 through 49 No H-bonds generated for 'chain 'D' and resid 47 through 49' Processing helix chain 'D' and resid 56 through 71 Processing helix chain 'D' and resid 98 through 105 Processing helix chain 'D' and resid 189 through 191 No H-bonds generated for 'chain 'D' and resid 189 through 191' Processing helix chain 'D' and resid 193 through 195 No H-bonds generated for 'chain 'D' and resid 193 through 195' Processing helix chain 'D' and resid 196 through 206 removed outlier: 3.644A pdb=" N MET D 200 " --> pdb=" O ARG D 196 " (cutoff:3.500A) Processing helix chain 'D' and resid 255 through 265 removed outlier: 3.751A pdb=" N GLY D 265 " --> pdb=" O GLU D 261 " (cutoff:3.500A) Processing helix chain 'D' and resid 268 through 270 No H-bonds generated for 'chain 'D' and resid 268 through 270' Processing helix chain 'D' and resid 277 through 284 removed outlier: 4.019A pdb=" N ASP D 281 " --> pdb=" O THR D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 291 through 296 Processing helix chain 'D' and resid 301 through 318 removed outlier: 3.612A pdb=" N MET D 305 " --> pdb=" O ASN D 301 " (cutoff:3.500A) Processing helix chain 'E' and resid 56 through 71 removed outlier: 3.586A pdb=" N ILE E 60 " --> pdb=" O GLY E 56 " (cutoff:3.500A) Processing helix chain 'E' and resid 98 through 105 Processing helix chain 'E' and resid 189 through 191 No H-bonds generated for 'chain 'E' and resid 189 through 191' Processing helix chain 'E' and resid 193 through 195 No H-bonds generated for 'chain 'E' and resid 193 through 195' Processing helix chain 'E' and resid 196 through 206 removed outlier: 3.772A pdb=" N MET E 200 " --> pdb=" O ARG E 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 255 through 264 Processing helix chain 'E' and resid 268 through 270 No H-bonds generated for 'chain 'E' and resid 268 through 270' Processing helix chain 'E' and resid 277 through 285 removed outlier: 3.910A pdb=" N ASP E 281 " --> pdb=" O THR E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 291 through 296 Processing helix chain 'E' and resid 301 through 318 removed outlier: 3.644A pdb=" N MET E 305 " --> pdb=" O ASN E 301 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 49 No H-bonds generated for 'chain 'F' and resid 47 through 49' Processing helix chain 'F' and resid 56 through 71 removed outlier: 3.634A pdb=" N ILE F 60 " --> pdb=" O GLY F 56 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN F 71 " --> pdb=" O TYR F 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 98 through 105 Processing helix chain 'F' and resid 193 through 195 No H-bonds generated for 'chain 'F' and resid 193 through 195' Processing helix chain 'F' and resid 196 through 206 removed outlier: 3.932A pdb=" N MET F 200 " --> pdb=" O ARG F 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 265 Processing helix chain 'F' and resid 268 through 270 No H-bonds generated for 'chain 'F' and resid 268 through 270' Processing helix chain 'F' and resid 277 through 284 removed outlier: 3.716A pdb=" N ASP F 281 " --> pdb=" O THR F 277 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLN F 284 " --> pdb=" O LYS F 280 " (cutoff:3.500A) Processing helix chain 'F' and resid 291 through 296 Processing helix chain 'F' and resid 301 through 318 removed outlier: 3.542A pdb=" N MET F 305 " --> pdb=" O ASN F 301 " (cutoff:3.500A) Processing helix chain 'G' and resid 47 through 49 No H-bonds generated for 'chain 'G' and resid 47 through 49' Processing helix chain 'G' and resid 56 through 72 removed outlier: 3.749A pdb=" N ILE G 60 " --> pdb=" O GLY G 56 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY G 72 " --> pdb=" O LEU G 68 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 104 Processing helix chain 'G' and resid 193 through 195 No H-bonds generated for 'chain 'G' and resid 193 through 195' Processing helix chain 'G' and resid 196 through 206 removed outlier: 3.670A pdb=" N MET G 200 " --> pdb=" O ARG G 196 " (cutoff:3.500A) Processing helix chain 'G' and resid 255 through 265 removed outlier: 3.517A pdb=" N ILE G 259 " --> pdb=" O SER G 255 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY G 265 " --> pdb=" O GLU G 261 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 270 No H-bonds generated for 'chain 'G' and resid 268 through 270' Processing helix chain 'G' and resid 277 through 284 removed outlier: 3.949A pdb=" N ASP G 281 " --> pdb=" O THR G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 291 through 296 Processing helix chain 'G' and resid 301 through 317 Processing helix chain 'H' and resid 47 through 49 No H-bonds generated for 'chain 'H' and resid 47 through 49' Processing helix chain 'H' and resid 56 through 71 removed outlier: 3.526A pdb=" N ILE H 60 " --> pdb=" O GLY H 56 " (cutoff:3.500A) Processing helix chain 'H' and resid 98 through 104 Processing helix chain 'H' and resid 193 through 195 No H-bonds generated for 'chain 'H' and resid 193 through 195' Processing helix chain 'H' and resid 196 through 206 removed outlier: 3.671A pdb=" N MET H 200 " --> pdb=" O ARG H 196 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 265 removed outlier: 3.886A pdb=" N GLY H 265 " --> pdb=" O GLU H 261 " (cutoff:3.500A) Processing helix chain 'H' and resid 268 through 270 No H-bonds generated for 'chain 'H' and resid 268 through 270' Processing helix chain 'H' and resid 277 through 284 removed outlier: 3.946A pdb=" N ASP H 281 " --> pdb=" O THR H 277 " (cutoff:3.500A) Processing helix chain 'H' and resid 291 through 296 Processing helix chain 'H' and resid 301 through 318 Processing helix chain 'I' and resid 19 through 40 Processing helix chain 'I' and resid 42 through 46 removed outlier: 3.595A pdb=" N ARG I 46 " --> pdb=" O SER I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 66 through 78 removed outlier: 3.940A pdb=" N ALA I 70 " --> pdb=" O SER I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 98 through 113 Processing helix chain 'I' and resid 152 through 157 Processing helix chain 'I' and resid 183 through 187 Processing helix chain 'I' and resid 195 through 205 Processing helix chain 'I' and resid 206 through 208 No H-bonds generated for 'chain 'I' and resid 206 through 208' Processing helix chain 'I' and resid 238 through 250 Processing helix chain 'I' and resid 253 through 257 removed outlier: 3.572A pdb=" N PHE I 257 " --> pdb=" O GLU I 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 253 through 257' Processing helix chain 'I' and resid 261 through 270 Processing helix chain 'I' and resid 312 through 325 Processing helix chain 'I' and resid 342 through 355 removed outlier: 3.641A pdb=" N SER I 346 " --> pdb=" O ASN I 342 " (cutoff:3.500A) Processing helix chain 'I' and resid 361 through 367 Processing helix chain 'I' and resid 373 through 393 removed outlier: 3.957A pdb=" N GLN I 378 " --> pdb=" O TYR I 374 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N GLU I 384 " --> pdb=" O PHE I 380 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N GLY I 385 " --> pdb=" O SER I 381 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 421 removed outlier: 4.544A pdb=" N TYR I 399 " --> pdb=" O GLU I 395 " (cutoff:3.500A) Processing helix chain 'I' and resid 428 through 443 Processing helix chain 'I' and resid 445 through 461 removed outlier: 3.756A pdb=" N GLY I 461 " --> pdb=" O LEU I 457 " (cutoff:3.500A) Processing helix chain 'I' and resid 463 through 469 Processing helix chain 'I' and resid 469 through 480 Processing helix chain 'I' and resid 481 through 495 Processing helix chain 'J' and resid 5 through 33 Processing helix chain 'J' and resid 41 through 54 Processing helix chain 'J' and resid 58 through 73 removed outlier: 6.086A pdb=" N TYR J 64 " --> pdb=" O SER J 60 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLY J 73 " --> pdb=" O LEU J 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 75 through 81 Processing helix chain 'J' and resid 81 through 91 Processing helix chain 'J' and resid 93 through 108 Processing helix chain 'J' and resid 109 through 112 Processing helix chain 'K' and resid 5 through 33 Processing helix chain 'K' and resid 41 through 54 Processing helix chain 'K' and resid 58 through 73 removed outlier: 6.029A pdb=" N TYR K 64 " --> pdb=" O SER K 60 " (cutoff:3.500A) Processing helix chain 'K' and resid 75 through 81 removed outlier: 3.769A pdb=" N HIS K 81 " --> pdb=" O TYR K 77 " (cutoff:3.500A) Processing helix chain 'K' and resid 81 through 91 removed outlier: 4.059A pdb=" N ILE K 85 " --> pdb=" O HIS K 81 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 109 removed outlier: 4.502A pdb=" N LYS K 109 " --> pdb=" O ILE K 105 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 33 Processing helix chain 'L' and resid 41 through 55 Processing helix chain 'L' and resid 57 through 73 removed outlier: 3.800A pdb=" N GLY L 73 " --> pdb=" O LEU L 69 " (cutoff:3.500A) Processing helix chain 'L' and resid 75 through 81 removed outlier: 3.549A pdb=" N HIS L 81 " --> pdb=" O TYR L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 92 Processing helix chain 'L' and resid 93 through 107 Processing helix chain 'P' and resid 36 through 48 Processing helix chain 'P' and resid 51 through 65 removed outlier: 4.670A pdb=" N ALA P 61 " --> pdb=" O MET P 57 " (cutoff:3.500A) Proline residue: P 62 - end of helix Processing helix chain 'P' and resid 69 through 74 Processing helix chain 'P' and resid 75 through 77 No H-bonds generated for 'chain 'P' and resid 75 through 77' Processing helix chain 'P' and resid 78 through 83 Processing helix chain 'P' and resid 88 through 93 Processing helix chain 'P' and resid 95 through 110 Processing helix chain 'P' and resid 113 through 118 removed outlier: 3.603A pdb=" N THR P 118 " --> pdb=" O ARG P 115 " (cutoff:3.500A) Processing helix chain 'P' and resid 119 through 123 Processing helix chain 'P' and resid 139 through 149 Processing helix chain 'P' and resid 156 through 161 Processing helix chain 'P' and resid 214 through 235 removed outlier: 4.557A pdb=" N VAL P 219 " --> pdb=" O GLU P 215 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N ASN P 220 " --> pdb=" O LYS P 216 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR P 231 " --> pdb=" O LEU P 227 " (cutoff:3.500A) Proline residue: P 232 - end of helix removed outlier: 4.452A pdb=" N GLY P 235 " --> pdb=" O THR P 231 " (cutoff:3.500A) Processing helix chain 'P' and resid 239 through 261 Processing helix chain 'P' and resid 263 through 281 removed outlier: 3.831A pdb=" N ASP P 267 " --> pdb=" O LYS P 263 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N GLY P 270 " --> pdb=" O GLY P 266 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ILE P 271 " --> pdb=" O ASP P 267 " (cutoff:3.500A) Processing helix chain 'P' and resid 292 through 300 Processing helix chain 'P' and resid 303 through 310 Processing helix chain 'P' and resid 311 through 323 Processing helix chain 'Q' and resid 8 through 13 removed outlier: 3.716A pdb=" N LEU Q 12 " --> pdb=" O LEU Q 9 " (cutoff:3.500A) Processing helix chain 'Q' and resid 15 through 25 Processing helix chain 'Q' and resid 30 through 46 Processing helix chain 'Q' and resid 62 through 83 Proline residue: Q 80 - end of helix removed outlier: 4.384A pdb=" N GLU Q 83 " --> pdb=" O LEU Q 79 " (cutoff:3.500A) Processing helix chain 'Q' and resid 105 through 117 removed outlier: 3.787A pdb=" N TYR Q 109 " --> pdb=" O ASN Q 105 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 164 Processing helix chain 'Q' and resid 172 through 178 removed outlier: 3.534A pdb=" N LYS Q 178 " --> pdb=" O HIS Q 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 181 through 198 removed outlier: 4.237A pdb=" N GLN Q 186 " --> pdb=" O GLY Q 182 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU Q 189 " --> pdb=" O LEU Q 185 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N MET Q 198 " --> pdb=" O SER Q 194 " (cutoff:3.500A) Processing helix chain 'Q' and resid 210 through 214 Processing helix chain 'Q' and resid 217 through 224 removed outlier: 3.904A pdb=" N LEU Q 221 " --> pdb=" O LEU Q 217 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ARG Q 224 " --> pdb=" O GLN Q 220 " (cutoff:3.500A) Processing helix chain 'Q' and resid 237 through 254 Processing helix chain 'Q' and resid 266 through 273 removed outlier: 3.575A pdb=" N ARG Q 273 " --> pdb=" O TYR Q 269 " (cutoff:3.500A) Processing helix chain 'Q' and resid 277 through 295 Processing helix chain 'Q' and resid 301 through 308 removed outlier: 3.868A pdb=" N ARG Q 308 " --> pdb=" O ASP Q 304 " (cutoff:3.500A) Processing helix chain 'Q' and resid 311 through 330 Processing sheet with id=AA1, first strand: chain 'A' and resid 66 through 75 removed outlier: 3.984A pdb=" N LYS A 66 " --> pdb=" O SER A 97 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N ILE A 59 " --> pdb=" O ALA A 163 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA A 163 " --> pdb=" O ILE A 59 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG A 160 " --> pdb=" O MET A 195 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N ARG A 186 " --> pdb=" O TYR A 175 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 147 through 150 removed outlier: 6.994A pdb=" N ILE A 6 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N TRP A 104 " --> pdb=" O ILE A 6 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N TYR A 8 " --> pdb=" O LEU A 102 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N LEU A 102 " --> pdb=" O TYR A 8 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N ASP A 10 " --> pdb=" O LYS A 100 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N LYS A 100 " --> pdb=" O ASP A 10 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 49 through 51 removed outlier: 4.490A pdb=" N LYS B 72 " --> pdb=" O HIS B 51 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 49 through 51 removed outlier: 4.490A pdb=" N LYS B 72 " --> pdb=" O HIS B 51 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 23 through 24 Processing sheet with id=AA6, first strand: chain 'B' and resid 147 through 150 Processing sheet with id=AA7, first strand: chain 'B' and resid 147 through 150 removed outlier: 6.294A pdb=" N PHE B 177 " --> pdb=" O LEU B 119 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LEU B 119 " --> pdb=" O PHE B 177 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 43 through 45 removed outlier: 5.555A pdb=" N SER C 53 " --> pdb=" O SER C 147 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 43 through 45 removed outlier: 5.555A pdb=" N SER C 53 " --> pdb=" O SER C 147 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLY C 276 " --> pdb=" O TYR C 299 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 25 through 27 Processing sheet with id=AB2, first strand: chain 'C' and resid 38 through 39 Processing sheet with id=AB3, first strand: chain 'C' and resid 77 through 79 Processing sheet with id=AB4, first strand: chain 'D' and resid 43 through 45 removed outlier: 5.280A pdb=" N SER D 53 " --> pdb=" O SER D 147 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 43 through 45 removed outlier: 5.280A pdb=" N SER D 53 " --> pdb=" O SER D 147 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER D 225 " --> pdb=" O LEU D 21 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY D 276 " --> pdb=" O TYR D 299 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 25 through 27 Processing sheet with id=AB7, first strand: chain 'D' and resid 77 through 79 Processing sheet with id=AB8, first strand: chain 'D' and resid 155 through 156 Processing sheet with id=AB9, first strand: chain 'D' and resid 242 through 243 Processing sheet with id=AC1, first strand: chain 'E' and resid 140 through 142 Processing sheet with id=AC2, first strand: chain 'E' and resid 140 through 142 removed outlier: 3.620A pdb=" N SER E 225 " --> pdb=" O LEU E 21 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY E 276 " --> pdb=" O TYR E 299 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 25 through 27 Processing sheet with id=AC4, first strand: chain 'E' and resid 43 through 47 removed outlier: 6.565A pdb=" N LYS E 50 " --> pdb=" O TRP E 46 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 77 through 79 Processing sheet with id=AC6, first strand: chain 'E' and resid 155 through 159 Processing sheet with id=AC7, first strand: chain 'F' and resid 43 through 45 removed outlier: 5.451A pdb=" N SER F 53 " --> pdb=" O SER F 147 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 43 through 45 removed outlier: 5.451A pdb=" N SER F 53 " --> pdb=" O SER F 147 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N TYR F 180 " --> pdb=" O THR F 22 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR F 182 " --> pdb=" O VAL F 20 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N TYR F 15 " --> pdb=" O TRP F 230 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N TRP F 230 " --> pdb=" O TYR F 15 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N TYR F 17 " --> pdb=" O PHE F 228 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N PHE F 228 " --> pdb=" O TYR F 17 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N THR F 19 " --> pdb=" O LEU F 226 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LEU F 226 " --> pdb=" O THR F 19 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU F 21 " --> pdb=" O ASP F 224 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY F 276 " --> pdb=" O TYR F 299 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 25 through 26 Processing sheet with id=AD1, first strand: chain 'F' and resid 38 through 39 removed outlier: 3.689A pdb=" N GLU F 174 " --> pdb=" O THR F 39 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 77 through 79 Processing sheet with id=AD3, first strand: chain 'G' and resid 43 through 45 removed outlier: 5.398A pdb=" N SER G 53 " --> pdb=" O SER G 147 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N TYR G 183 " --> pdb=" O ASN G 143 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA G 145 " --> pdb=" O GLN G 181 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N GLN G 181 " --> pdb=" O ALA G 145 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N TYR G 180 " --> pdb=" O THR G 22 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER G 225 " --> pdb=" O LEU G 21 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'G' and resid 25 through 27 removed outlier: 3.782A pdb=" N GLY G 25 " --> pdb=" O THR G 178 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 38 through 39 Processing sheet with id=AD6, first strand: chain 'G' and resid 77 through 80 Processing sheet with id=AD7, first strand: chain 'G' and resid 106 through 107 removed outlier: 4.048A pdb=" N PHE G 106 " --> pdb=" O ARG G 136 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 242 through 243 Processing sheet with id=AD9, first strand: chain 'H' and resid 43 through 45 removed outlier: 5.307A pdb=" N SER H 53 " --> pdb=" O SER H 147 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 43 through 45 removed outlier: 5.307A pdb=" N SER H 53 " --> pdb=" O SER H 147 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N TYR H 180 " --> pdb=" O THR H 22 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N TYR H 15 " --> pdb=" O TRP H 230 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N TRP H 230 " --> pdb=" O TYR H 15 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N TYR H 17 " --> pdb=" O PHE H 228 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N PHE H 228 " --> pdb=" O TYR H 17 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N THR H 19 " --> pdb=" O LEU H 226 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N LEU H 226 " --> pdb=" O THR H 19 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N LEU H 21 " --> pdb=" O ASP H 224 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY H 276 " --> pdb=" O TYR H 299 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 25 through 27 Processing sheet with id=AE3, first strand: chain 'H' and resid 77 through 80 Processing sheet with id=AE4, first strand: chain 'I' and resid 9 through 12 removed outlier: 4.081A pdb=" N ILE I 9 " --> pdb=" O LEU I 61 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU I 61 " --> pdb=" O ILE I 9 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU I 11 " --> pdb=" O ILE I 59 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'I' and resid 79 through 81 Processing sheet with id=AE6, first strand: chain 'I' and resid 120 through 131 removed outlier: 6.591A pdb=" N GLN I 121 " --> pdb=" O THR I 145 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N SER I 143 " --> pdb=" O GLY I 123 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE I 125 " --> pdb=" O TYR I 141 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N TYR I 141 " --> pdb=" O ILE I 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ASN I 127 " --> pdb=" O TYR I 139 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TYR I 139 " --> pdb=" O ASN I 127 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLU I 129 " --> pdb=" O VAL I 137 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N VAL I 137 " --> pdb=" O GLU I 129 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 169 through 170 Processing sheet with id=AE8, first strand: chain 'I' and resid 258 through 259 removed outlier: 8.376A pdb=" N VAL I 259 " --> pdb=" O TYR I 211 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N LEU I 213 " --> pdb=" O VAL I 259 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG I 228 " --> pdb=" O LEU I 214 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER I 304 " --> pdb=" O LEU I 289 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N GLU I 291 " --> pdb=" O LEU I 302 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N LEU I 302 " --> pdb=" O GLU I 291 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 332 through 333 Processing sheet with id=AF1, first strand: chain 'P' and resid 7 through 8 removed outlier: 3.544A pdb=" N TRP P 8 " --> pdb=" O THR Q 27 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N THR Q 27 " --> pdb=" O TRP P 8 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF1 Processing sheet with id=AF2, first strand: chain 'P' and resid 166 through 167 removed outlier: 3.612A pdb=" N GLN P 172 " --> pdb=" O CYS P 167 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Q' and resid 55 through 57 Processing sheet with id=AF4, first strand: chain 'Q' and resid 91 through 95 removed outlier: 6.646A pdb=" N VAL Q 92 " --> pdb=" O PHE Q 169 " (cutoff:3.500A) removed outlier: 7.746A pdb=" N ASP Q 171 " --> pdb=" O VAL Q 92 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ILE Q 94 " --> pdb=" O ASP Q 171 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N PHE Q 168 " --> pdb=" O CYS Q 204 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 1321 hydrogen bonds defined for protein. 3669 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 135 hydrogen bonds 270 hydrogen bond angles 0 basepair planarities 56 basepair parallelities 90 stacking parallelities Total time for adding SS restraints: 7.35 Time building geometry restraints manager: 3.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9809 1.34 - 1.46: 9111 1.46 - 1.59: 14378 1.59 - 1.71: 309 1.71 - 1.84: 187 Bond restraints: 33794 Sorted by residual: bond pdb=" C SER A 199 " pdb=" N PRO A 200 " ideal model delta sigma weight residual 1.329 1.355 -0.026 1.18e-02 7.18e+03 4.91e+00 bond pdb=" O3' DC N 50 " pdb=" P DT N 51 " ideal model delta sigma weight residual 1.607 1.639 -0.032 1.50e-02 4.44e+03 4.44e+00 bond pdb=" CA ASP D 246 " pdb=" C ASP D 246 " ideal model delta sigma weight residual 1.524 1.508 0.016 8.10e-03 1.52e+04 3.68e+00 bond pdb=" O5' U M 20 " pdb=" C5' U M 20 " ideal model delta sigma weight residual 1.420 1.445 -0.025 1.50e-02 4.44e+03 2.74e+00 bond pdb=" C LEU I 379 " pdb=" O LEU I 379 " ideal model delta sigma weight residual 1.236 1.218 0.018 1.15e-02 7.56e+03 2.58e+00 ... (remaining 33789 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.01: 45394 2.01 - 4.02: 834 4.02 - 6.03: 99 6.03 - 8.05: 22 8.05 - 10.06: 2 Bond angle restraints: 46351 Sorted by residual: angle pdb=" C4' G M 3 " pdb=" C3' G M 3 " pdb=" O3' G M 3 " ideal model delta sigma weight residual 109.40 117.22 -7.82 1.50e+00 4.44e-01 2.72e+01 angle pdb=" O3' DA N 23 " pdb=" C3' DA N 23 " pdb=" C2' DA N 23 " ideal model delta sigma weight residual 111.50 104.03 7.47 1.50e+00 4.44e-01 2.48e+01 angle pdb=" N LEU J 103 " pdb=" CA LEU J 103 " pdb=" C LEU J 103 " ideal model delta sigma weight residual 110.97 105.85 5.12 1.09e+00 8.42e-01 2.20e+01 angle pdb=" N TYR K 108 " pdb=" CA TYR K 108 " pdb=" C TYR K 108 " ideal model delta sigma weight residual 112.90 107.11 5.79 1.31e+00 5.83e-01 1.96e+01 angle pdb=" C THR B 157 " pdb=" N PRO B 158 " pdb=" CA PRO B 158 " ideal model delta sigma weight residual 119.76 115.32 4.44 1.03e+00 9.43e-01 1.86e+01 ... (remaining 46346 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.81: 18971 35.81 - 71.62: 1017 71.62 - 107.43: 61 107.43 - 143.24: 4 143.24 - 179.05: 5 Dihedral angle restraints: 20058 sinusoidal: 9538 harmonic: 10520 Sorted by residual: dihedral pdb=" O4' U M 60 " pdb=" C1' U M 60 " pdb=" N1 U M 60 " pdb=" C2 U M 60 " ideal model delta sinusoidal sigma weight residual 200.00 20.95 179.05 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U M 20 " pdb=" C1' U M 20 " pdb=" N1 U M 20 " pdb=" C2 U M 20 " ideal model delta sinusoidal sigma weight residual 200.00 58.37 141.63 1 1.50e+01 4.44e-03 7.61e+01 dihedral pdb=" O4' U M 32 " pdb=" C1' U M 32 " pdb=" N1 U M 32 " pdb=" C2 U M 32 " ideal model delta sinusoidal sigma weight residual 232.00 66.54 165.46 1 1.70e+01 3.46e-03 6.54e+01 ... (remaining 20055 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 4011 0.045 - 0.091: 765 0.091 - 0.136: 209 0.136 - 0.182: 20 0.182 - 0.227: 6 Chirality restraints: 5011 Sorted by residual: chirality pdb=" C3' A M 38 " pdb=" C4' A M 38 " pdb=" O3' A M 38 " pdb=" C2' A M 38 " both_signs ideal model delta sigma weight residual False -2.74 -2.52 -0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CB ILE J 13 " pdb=" CA ILE J 13 " pdb=" CG1 ILE J 13 " pdb=" CG2 ILE J 13 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CB ILE H 267 " pdb=" CA ILE H 267 " pdb=" CG1 ILE H 267 " pdb=" CG2 ILE H 267 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.07e+00 ... (remaining 5008 not shown) Planarity restraints: 5356 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP F 246 " -0.058 5.00e-02 4.00e+02 8.81e-02 1.24e+01 pdb=" N PRO F 247 " 0.152 5.00e-02 4.00e+02 pdb=" CA PRO F 247 " -0.047 5.00e-02 4.00e+02 pdb=" CD PRO F 247 " -0.047 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA PHE J 61 " -0.016 2.00e-02 2.50e+03 3.20e-02 1.03e+01 pdb=" C PHE J 61 " 0.055 2.00e-02 2.50e+03 pdb=" O PHE J 61 " -0.020 2.00e-02 2.50e+03 pdb=" N LYS J 62 " -0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE K 61 " -0.015 2.00e-02 2.50e+03 3.05e-02 9.32e+00 pdb=" C PHE K 61 " 0.053 2.00e-02 2.50e+03 pdb=" O PHE K 61 " -0.020 2.00e-02 2.50e+03 pdb=" N LYS K 62 " -0.018 2.00e-02 2.50e+03 ... (remaining 5353 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 407 2.58 - 3.16: 27945 3.16 - 3.74: 55156 3.74 - 4.32: 76341 4.32 - 4.90: 121425 Nonbonded interactions: 281274 Sorted by model distance: nonbonded pdb=" O3B ATP Q 600 " pdb="MG MG Q 601 " model vdw 2.003 2.170 nonbonded pdb=" OG1 THR Q 64 " pdb="MG MG Q 601 " model vdw 2.052 2.170 nonbonded pdb=" O4 U M 35 " pdb=" N6 A M 36 " model vdw 2.163 3.120 nonbonded pdb=" O4 U M 23 " pdb=" N6 A M 24 " model vdw 2.165 3.120 nonbonded pdb=" OG SER E 28 " pdb=" O GLU E 174 " model vdw 2.211 3.040 ... (remaining 281269 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 'C' selection = chain 'D' selection = (chain 'E' and (resid 12 through 109 or resid 133 through 319)) selection = chain 'F' selection = chain 'G' selection = chain 'H' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.070 Construct map_model_manager: 0.060 Extract box with map and model: 0.550 Check model and map are aligned: 0.110 Set scattering table: 0.090 Process input model: 31.370 Find NCS groups from input model: 0.380 Set up NCS constraints: 0.100 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:1.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 39.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 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 : 0.003 0.059 33794 Z= 0.157 Angle : 0.647 10.058 46351 Z= 0.369 Chirality : 0.040 0.227 5011 Planarity : 0.004 0.088 5356 Dihedral : 19.406 179.052 13308 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 15.97 Ramachandran Plot: Outliers : 0.48 % Allowed : 6.59 % Favored : 92.93 % Rotamer: Outliers : 0.72 % Allowed : 20.38 % Favored : 78.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.06 (0.14), residues: 3552 helix: 1.26 (0.14), residues: 1332 sheet: -0.91 (0.20), residues: 640 loop : -0.72 (0.16), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 213 TYR 0.038 0.001 TYR C 244 PHE 0.019 0.001 PHE G 234 TRP 0.038 0.001 TRP I 63 HIS 0.008 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00309 (33794) covalent geometry : angle 0.64728 (46351) hydrogen bonds : bond 0.17445 ( 1407) hydrogen bonds : angle 6.70653 ( 3939) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 437 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 414 time to evaluate : 0.854 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: A 1 MET cc_start: 0.6431 (tpt) cc_final: 0.6144 (tpt) REVERT: A 116 LEU cc_start: 0.9273 (tp) cc_final: 0.9016 (tp) REVERT: A 166 ASP cc_start: 0.7416 (t0) cc_final: 0.7192 (t0) REVERT: A 202 ASP cc_start: 0.8014 (p0) cc_final: 0.7730 (p0) REVERT: A 209 GLN cc_start: 0.8822 (tt0) cc_final: 0.8542 (mt0) REVERT: B 43 HIS cc_start: 0.8980 (t70) cc_final: 0.8729 (t70) REVERT: B 118 ARG cc_start: 0.5291 (tmt170) cc_final: 0.4076 (mtp180) REVERT: B 213 ARG cc_start: 0.4448 (tpp80) cc_final: 0.3944 (tpp80) REVERT: C 227 VAL cc_start: 0.9296 (t) cc_final: 0.9057 (p) REVERT: E 256 GLN cc_start: 0.8592 (tp40) cc_final: 0.8300 (tp-100) REVERT: F 260 ASP cc_start: 0.9096 (t0) cc_final: 0.8865 (t0) REVERT: I 358 TRP cc_start: 0.5735 (OUTLIER) cc_final: 0.5470 (p90) REVERT: J 37 LYS cc_start: 0.7961 (pttt) cc_final: 0.7733 (pttp) REVERT: J 87 LEU cc_start: 0.9233 (tp) cc_final: 0.8988 (tp) REVERT: K 5 SER cc_start: 0.8481 (t) cc_final: 0.8213 (p) REVERT: K 20 GLN cc_start: 0.8797 (tp40) cc_final: 0.8421 (tp40) REVERT: P 132 PHE cc_start: 0.7367 (m-80) cc_final: 0.7034 (m-10) REVERT: Q 79 LEU cc_start: 0.7910 (tp) cc_final: 0.7547 (mt) REVERT: Q 95 GLU cc_start: 0.4823 (tt0) cc_final: 0.4519 (pp20) REVERT: Q 124 HIS cc_start: 0.7081 (m-70) cc_final: 0.6790 (m-70) REVERT: Q 164 HIS cc_start: 0.8634 (t-90) cc_final: 0.8340 (t70) REVERT: Q 176 PHE cc_start: 0.6010 (m-80) cc_final: 0.5673 (m-80) REVERT: Q 321 GLU cc_start: 0.4913 (tt0) cc_final: 0.4625 (mm-30) outliers start: 23 outliers final: 6 residues processed: 428 average time/residue: 0.1905 time to fit residues: 131.4017 Evaluate side-chains 292 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 285 time to evaluate : 1.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain B residue 171 GLN Chi-restraints excluded: chain E residue 142 MET Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain P residue 110 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 197 optimal weight: 3.9990 chunk 215 optimal weight: 9.9990 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 4.9990 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 9.9990 chunk 207 optimal weight: 0.5980 chunk 155 optimal weight: 4.9990 chunk 244 optimal weight: 8.9990 chunk 183 optimal weight: 4.9990 chunk 298 optimal weight: 3.9990 overall best weight: 3.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 193 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 13 ASN D 176 HIS ** E 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 256 GLN ** G 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 342 ASN ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.103076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3129 r_free = 0.3129 target = 0.066956 restraints weight = 94928.613| |-----------------------------------------------------------------------------| r_work (start): 0.3055 rms_B_bonded: 3.76 r_work: 0.2908 rms_B_bonded: 4.62 restraints_weight: 0.5000 r_work (final): 0.2908 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8121 moved from start: 0.1950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.075 33794 Z= 0.401 Angle : 0.793 11.892 46351 Z= 0.416 Chirality : 0.046 0.228 5011 Planarity : 0.006 0.095 5356 Dihedral : 19.190 175.727 6017 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 15.23 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.43 % Favored : 92.09 % Rotamer: Outliers : 4.65 % Allowed : 18.46 % Favored : 76.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.17 (0.14), residues: 3552 helix: 1.18 (0.14), residues: 1333 sheet: -1.05 (0.21), residues: 590 loop : -0.77 (0.16), residues: 1629 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG H 302 TYR 0.026 0.002 TYR D 183 PHE 0.026 0.002 PHE C 221 TRP 0.021 0.002 TRP I 63 HIS 0.009 0.002 HIS J 81 Details of bonding type rmsd covalent geometry : bond 0.00888 (33794) covalent geometry : angle 0.79322 (46351) hydrogen bonds : bond 0.05083 ( 1407) hydrogen bonds : angle 5.19748 ( 3939) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 427 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 148 poor density : 279 time to evaluate : 1.403 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 140 GLU cc_start: 0.7498 (tm-30) cc_final: 0.6797 (tm-30) REVERT: A 202 ASP cc_start: 0.8434 (p0) cc_final: 0.7984 (p0) REVERT: B 213 ARG cc_start: 0.4187 (tpp80) cc_final: 0.3893 (tpp80) REVERT: D 136 ARG cc_start: 0.7869 (OUTLIER) cc_final: 0.7578 (ttt90) REVERT: E 77 ARG cc_start: 0.8819 (OUTLIER) cc_final: 0.8605 (ttp-170) REVERT: E 152 ASP cc_start: 0.9205 (OUTLIER) cc_final: 0.8816 (p0) REVERT: E 256 GLN cc_start: 0.8508 (tp40) cc_final: 0.8188 (tp-100) REVERT: F 30 ASN cc_start: 0.8611 (OUTLIER) cc_final: 0.8026 (m110) REVERT: F 77 ARG cc_start: 0.9226 (OUTLIER) cc_final: 0.8984 (mtm-85) REVERT: F 136 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7426 (mmm-85) REVERT: F 137 MET cc_start: 0.8501 (tpp) cc_final: 0.8138 (tpt) REVERT: G 77 ARG cc_start: 0.8765 (OUTLIER) cc_final: 0.7577 (mtm-85) REVERT: H 181 GLN cc_start: 0.9077 (OUTLIER) cc_final: 0.8826 (tt0) REVERT: I 62 PHE cc_start: 0.7781 (OUTLIER) cc_final: 0.7205 (m-10) REVERT: I 152 PHE cc_start: 0.8190 (t80) cc_final: 0.7873 (t80) REVERT: I 224 ARG cc_start: 0.6638 (OUTLIER) cc_final: 0.6335 (mpt180) REVERT: I 358 TRP cc_start: 0.5872 (OUTLIER) cc_final: 0.5547 (p90) REVERT: I 451 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8800 (tp30) REVERT: J 63 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8081 (mp0) REVERT: L 103 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9189 (mm) REVERT: P 81 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7879 (pt) REVERT: P 114 LEU cc_start: 0.9314 (mm) cc_final: 0.8991 (tt) REVERT: P 154 TYR cc_start: 0.8398 (p90) cc_final: 0.7953 (p90) REVERT: Q 95 GLU cc_start: 0.5963 (tt0) cc_final: 0.5556 (pp20) outliers start: 148 outliers final: 62 residues processed: 406 average time/residue: 0.1960 time to fit residues: 130.6270 Evaluate side-chains 317 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 241 time to evaluate : 1.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 171 GLN Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 32 ASP Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 136 ARG Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 77 ARG Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 186 ILE Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 77 ARG Chi-restraints excluded: chain F residue 136 ARG Chi-restraints excluded: chain F residue 205 MET Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain G residue 74 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 142 MET Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 246 ASP Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 87 ILE Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 190 THR Chi-restraints excluded: chain I residue 224 ARG Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 238 ASP Chi-restraints excluded: chain I residue 249 LEU Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain I residue 451 GLU Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 97 ILE Chi-restraints excluded: chain J residue 103 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 15 ILE Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 107 GLU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 241 ILE Chi-restraints excluded: chain P residue 253 VAL Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 311 optimal weight: 6.9990 chunk 274 optimal weight: 0.9990 chunk 348 optimal weight: 6.9990 chunk 129 optimal weight: 0.9980 chunk 226 optimal weight: 5.9990 chunk 147 optimal weight: 0.9990 chunk 133 optimal weight: 2.9990 chunk 118 optimal weight: 0.9990 chunk 299 optimal weight: 1.9990 chunk 45 optimal weight: 0.7980 chunk 33 optimal weight: 5.9990 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 195 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 181 GLN ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.106377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.070788 restraints weight = 93094.393| |-----------------------------------------------------------------------------| r_work (start): 0.3110 rms_B_bonded: 3.74 r_work: 0.2967 rms_B_bonded: 4.58 restraints_weight: 0.5000 r_work (final): 0.2967 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.1975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 33794 Z= 0.153 Angle : 0.606 11.183 46351 Z= 0.324 Chirality : 0.041 0.206 5011 Planarity : 0.005 0.096 5356 Dihedral : 18.997 176.276 6012 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 11.97 Ramachandran Plot: Outliers : 0.42 % Allowed : 6.33 % Favored : 93.24 % Rotamer: Outliers : 2.92 % Allowed : 18.90 % Favored : 78.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.11 (0.15), residues: 3552 helix: 1.49 (0.14), residues: 1338 sheet: -0.94 (0.21), residues: 576 loop : -0.68 (0.16), residues: 1638 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG J 98 TYR 0.020 0.001 TYR G 182 PHE 0.024 0.001 PHE I 338 TRP 0.024 0.001 TRP I 63 HIS 0.007 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00336 (33794) covalent geometry : angle 0.60634 (46351) hydrogen bonds : bond 0.03840 ( 1407) hydrogen bonds : angle 4.70941 ( 3939) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 388 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 295 time to evaluate : 0.985 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: A 202 ASP cc_start: 0.8257 (p0) cc_final: 0.7754 (p0) REVERT: A 209 GLN cc_start: 0.8839 (mt0) cc_final: 0.8582 (mt0) REVERT: B 43 HIS cc_start: 0.9082 (t70) cc_final: 0.8842 (t70) REVERT: B 99 TYR cc_start: 0.8217 (m-80) cc_final: 0.7837 (m-80) REVERT: B 118 ARG cc_start: 0.4002 (tmt170) cc_final: 0.2788 (mtp180) REVERT: B 187 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7737 (tm-30) REVERT: C 244 TYR cc_start: 0.7051 (t80) cc_final: 0.6594 (t80) REVERT: D 205 MET cc_start: 0.8935 (mmm) cc_final: 0.8717 (mmm) REVERT: E 137 MET cc_start: 0.8911 (tpp) cc_final: 0.8671 (tpp) REVERT: E 181 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.8988 (pt0) REVERT: E 247 PRO cc_start: 0.7524 (Cg_exo) cc_final: 0.7255 (Cg_endo) REVERT: E 256 GLN cc_start: 0.8416 (tp40) cc_final: 0.8009 (tp-100) REVERT: F 30 ASN cc_start: 0.8497 (OUTLIER) cc_final: 0.8056 (m-40) REVERT: F 77 ARG cc_start: 0.9216 (OUTLIER) cc_final: 0.8972 (mtm110) REVERT: F 137 MET cc_start: 0.8396 (tpp) cc_final: 0.7949 (tpt) REVERT: F 280 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8415 (ttpp) REVERT: G 77 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.7717 (mtm-85) REVERT: G 137 MET cc_start: 0.8886 (tpp) cc_final: 0.8635 (tpp) REVERT: G 160 LYS cc_start: 0.9140 (OUTLIER) cc_final: 0.8775 (mtmm) REVERT: H 251 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8322 (mp0) REVERT: H 305 MET cc_start: 0.8719 (OUTLIER) cc_final: 0.8253 (tpp) REVERT: I 62 PHE cc_start: 0.7806 (OUTLIER) cc_final: 0.7314 (m-10) REVERT: I 152 PHE cc_start: 0.8115 (t80) cc_final: 0.7787 (t80) REVERT: I 358 TRP cc_start: 0.5765 (OUTLIER) cc_final: 0.5400 (p90) REVERT: I 451 GLU cc_start: 0.8980 (OUTLIER) cc_final: 0.8762 (tp30) REVERT: K 20 GLN cc_start: 0.9029 (tp-100) cc_final: 0.8545 (tp40) REVERT: L 95 GLN cc_start: 0.9185 (OUTLIER) cc_final: 0.8740 (mp10) REVERT: L 103 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9072 (mm) REVERT: P 154 TYR cc_start: 0.8426 (p90) cc_final: 0.8146 (p90) REVERT: Q 95 GLU cc_start: 0.5184 (tt0) cc_final: 0.4809 (pp20) REVERT: Q 271 TYR cc_start: 0.1857 (OUTLIER) cc_final: 0.1494 (m-80) outliers start: 93 outliers final: 41 residues processed: 364 average time/residue: 0.1901 time to fit residues: 115.3040 Evaluate side-chains 311 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 257 time to evaluate : 1.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 298 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 77 ARG Chi-restraints excluded: chain F residue 205 MET Chi-restraints excluded: chain F residue 280 LYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 137 MET Chi-restraints excluded: chain H residue 144 MET Chi-restraints excluded: chain H residue 249 SER Chi-restraints excluded: chain H residue 281 ASP Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain I residue 451 GLU Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 240 optimal weight: 3.9990 chunk 102 optimal weight: 4.9990 chunk 282 optimal weight: 0.1980 chunk 70 optimal weight: 2.9990 chunk 139 optimal weight: 4.9990 chunk 85 optimal weight: 0.7980 chunk 315 optimal weight: 9.9990 chunk 262 optimal weight: 0.0170 chunk 268 optimal weight: 1.9990 chunk 208 optimal weight: 3.9990 chunk 6 optimal weight: 6.9990 overall best weight: 1.2022 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 166 ASN B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 215 ASN I 101 GLN I 256 GLN ** L 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.105892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 88)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.070279 restraints weight = 93061.076| |-----------------------------------------------------------------------------| r_work (start): 0.3099 rms_B_bonded: 3.76 r_work: 0.2955 rms_B_bonded: 4.62 restraints_weight: 0.5000 r_work (final): 0.2955 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.2174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 33794 Z= 0.166 Angle : 0.597 10.633 46351 Z= 0.316 Chirality : 0.040 0.215 5011 Planarity : 0.005 0.096 5356 Dihedral : 18.894 177.029 6009 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.42 % Allowed : 6.56 % Favored : 93.02 % Rotamer: Outliers : 3.58 % Allowed : 19.12 % Favored : 77.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.20 (0.15), residues: 3552 helix: 1.57 (0.14), residues: 1335 sheet: -0.95 (0.21), residues: 586 loop : -0.60 (0.16), residues: 1631 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG J 98 TYR 0.020 0.001 TYR G 182 PHE 0.015 0.001 PHE G 234 TRP 0.024 0.001 TRP I 63 HIS 0.007 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00372 (33794) covalent geometry : angle 0.59734 (46351) hydrogen bonds : bond 0.03633 ( 1407) hydrogen bonds : angle 4.54969 ( 3939) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 395 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 281 time to evaluate : 1.237 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: A 1 MET cc_start: 0.6435 (tpt) cc_final: 0.5762 (tpt) REVERT: A 202 ASP cc_start: 0.8290 (p0) cc_final: 0.7808 (p0) REVERT: B 43 HIS cc_start: 0.9089 (t70) cc_final: 0.8854 (t70) REVERT: B 99 TYR cc_start: 0.8195 (m-80) cc_final: 0.7624 (m-80) REVERT: B 118 ARG cc_start: 0.4272 (tmt170) cc_final: 0.3108 (mtp180) REVERT: B 166 ASN cc_start: 0.8898 (m-40) cc_final: 0.8621 (p0) REVERT: B 187 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7715 (tm-30) REVERT: B 213 ARG cc_start: 0.4451 (tpp80) cc_final: 0.3849 (tpp80) REVERT: C 179 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.8061 (ptp90) REVERT: C 244 TYR cc_start: 0.7038 (t80) cc_final: 0.6607 (t80) REVERT: D 77 ARG cc_start: 0.9115 (OUTLIER) cc_final: 0.8288 (ttp-170) REVERT: E 137 MET cc_start: 0.8922 (tpp) cc_final: 0.8675 (tpp) REVERT: E 152 ASP cc_start: 0.9158 (p0) cc_final: 0.8707 (p0) REVERT: E 181 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8998 (pt0) REVERT: E 247 PRO cc_start: 0.7592 (Cg_exo) cc_final: 0.7374 (Cg_endo) REVERT: E 256 GLN cc_start: 0.8446 (tp40) cc_final: 0.8016 (tp-100) REVERT: F 30 ASN cc_start: 0.8646 (OUTLIER) cc_final: 0.8098 (m110) REVERT: F 77 ARG cc_start: 0.9244 (OUTLIER) cc_final: 0.9014 (mtm110) REVERT: F 137 MET cc_start: 0.8361 (tpp) cc_final: 0.7889 (tpt) REVERT: F 280 LYS cc_start: 0.8655 (OUTLIER) cc_final: 0.8428 (ttpp) REVERT: G 77 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.7716 (mtm-85) REVERT: G 137 MET cc_start: 0.8956 (tpp) cc_final: 0.8727 (tpp) REVERT: G 160 LYS cc_start: 0.9160 (OUTLIER) cc_final: 0.8823 (mtmm) REVERT: G 181 GLN cc_start: 0.8868 (OUTLIER) cc_final: 0.8650 (tt0) REVERT: H 251 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8415 (mp0) REVERT: H 305 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8207 (tpp) REVERT: I 26 MET cc_start: 0.8835 (mmm) cc_final: 0.8251 (mmt) REVERT: I 62 PHE cc_start: 0.7884 (OUTLIER) cc_final: 0.7375 (m-10) REVERT: I 152 PHE cc_start: 0.8052 (t80) cc_final: 0.7742 (t80) REVERT: I 358 TRP cc_start: 0.5677 (OUTLIER) cc_final: 0.5384 (p90) REVERT: I 451 GLU cc_start: 0.8992 (OUTLIER) cc_final: 0.8780 (tp30) REVERT: J 112 ASP cc_start: 0.6166 (OUTLIER) cc_final: 0.4922 (p0) REVERT: K 20 GLN cc_start: 0.9069 (tp-100) cc_final: 0.8545 (tp40) REVERT: L 95 GLN cc_start: 0.9196 (OUTLIER) cc_final: 0.8796 (mp10) REVERT: L 99 ILE cc_start: 0.9419 (mp) cc_final: 0.9211 (mp) REVERT: L 103 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9103 (mm) REVERT: Q 95 GLU cc_start: 0.5220 (tt0) cc_final: 0.4808 (pp20) outliers start: 114 outliers final: 51 residues processed: 368 average time/residue: 0.2002 time to fit residues: 120.7425 Evaluate side-chains 325 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 258 time to evaluate : 1.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 98 PHE Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 179 ARG Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 77 ARG Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 298 ILE Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 34 ARG Chi-restraints excluded: chain F residue 77 ARG Chi-restraints excluded: chain F residue 205 MET Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 280 LYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 137 MET Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 451 GLU Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 76 optimal weight: 5.9990 chunk 204 optimal weight: 0.3980 chunk 243 optimal weight: 8.9990 chunk 283 optimal weight: 0.9980 chunk 257 optimal weight: 0.8980 chunk 233 optimal weight: 6.9990 chunk 49 optimal weight: 6.9990 chunk 88 optimal weight: 1.9990 chunk 279 optimal weight: 0.7980 chunk 349 optimal weight: 20.0000 chunk 325 optimal weight: 10.0000 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 233 HIS ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.106322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.070922 restraints weight = 93450.557| |-----------------------------------------------------------------------------| r_work (start): 0.3149 rms_B_bonded: 3.76 r_work: 0.3005 rms_B_bonded: 4.66 restraints_weight: 0.5000 r_work (final): 0.3005 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8085 moved from start: 0.2338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 33794 Z= 0.149 Angle : 0.583 14.678 46351 Z= 0.308 Chirality : 0.040 0.198 5011 Planarity : 0.004 0.097 5356 Dihedral : 18.821 177.244 6007 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 11.04 Ramachandran Plot: Outliers : 0.42 % Allowed : 6.48 % Favored : 93.10 % Rotamer: Outliers : 3.39 % Allowed : 19.12 % Favored : 77.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.30 (0.15), residues: 3552 helix: 1.64 (0.14), residues: 1333 sheet: -0.86 (0.22), residues: 587 loop : -0.55 (0.16), residues: 1632 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Q 42 TYR 0.018 0.001 TYR F 237 PHE 0.014 0.001 PHE I 338 TRP 0.027 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00333 (33794) covalent geometry : angle 0.58258 (46351) hydrogen bonds : bond 0.03441 ( 1407) hydrogen bonds : angle 4.41879 ( 3939) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 404 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 296 time to evaluate : 1.189 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: A 1 MET cc_start: 0.6442 (tpt) cc_final: 0.5682 (tpt) REVERT: A 202 ASP cc_start: 0.8306 (p0) cc_final: 0.7824 (p0) REVERT: A 209 GLN cc_start: 0.8888 (mt0) cc_final: 0.8617 (mt0) REVERT: B 43 HIS cc_start: 0.9105 (t70) cc_final: 0.8862 (t70) REVERT: B 99 TYR cc_start: 0.8196 (m-80) cc_final: 0.7649 (m-80) REVERT: B 118 ARG cc_start: 0.4368 (tmt170) cc_final: 0.3192 (mmm-85) REVERT: B 187 GLU cc_start: 0.7988 (tm-30) cc_final: 0.7732 (tm-30) REVERT: B 213 ARG cc_start: 0.4811 (tpp80) cc_final: 0.4082 (tpp80) REVERT: C 244 TYR cc_start: 0.7114 (t80) cc_final: 0.6705 (t80) REVERT: D 77 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.8256 (ttp-170) REVERT: E 137 MET cc_start: 0.8915 (tpp) cc_final: 0.8657 (tpp) REVERT: E 152 ASP cc_start: 0.9093 (p0) cc_final: 0.8615 (p0) REVERT: E 181 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.8938 (pt0) REVERT: E 256 GLN cc_start: 0.8528 (tp40) cc_final: 0.8099 (tp-100) REVERT: F 30 ASN cc_start: 0.8665 (OUTLIER) cc_final: 0.8099 (m-40) REVERT: F 137 MET cc_start: 0.8278 (tpp) cc_final: 0.7861 (tpt) REVERT: F 181 GLN cc_start: 0.8865 (tt0) cc_final: 0.8587 (tt0) REVERT: F 234 PHE cc_start: 0.7965 (t80) cc_final: 0.7630 (t80) REVERT: F 247 PRO cc_start: 0.8992 (Cg_exo) cc_final: 0.8766 (Cg_endo) REVERT: G 77 ARG cc_start: 0.8707 (OUTLIER) cc_final: 0.7725 (mtm-85) REVERT: G 160 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8821 (mtmm) REVERT: H 251 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8440 (mp0) REVERT: H 305 MET cc_start: 0.8773 (OUTLIER) cc_final: 0.8260 (tpp) REVERT: I 62 PHE cc_start: 0.7861 (OUTLIER) cc_final: 0.7374 (m-10) REVERT: I 152 PHE cc_start: 0.8034 (t80) cc_final: 0.7749 (t80) REVERT: I 244 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8337 (mm110) REVERT: I 358 TRP cc_start: 0.5651 (OUTLIER) cc_final: 0.5370 (p90) REVERT: J 112 ASP cc_start: 0.6133 (OUTLIER) cc_final: 0.4849 (p0) REVERT: K 20 GLN cc_start: 0.9048 (tp-100) cc_final: 0.8536 (tp40) REVERT: K 49 ARG cc_start: 0.9044 (OUTLIER) cc_final: 0.8838 (tmm-80) REVERT: L 95 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8795 (mp10) REVERT: L 103 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9118 (mm) REVERT: P 40 TYR cc_start: 0.8856 (t80) cc_final: 0.8603 (t80) REVERT: P 54 LYS cc_start: 0.8165 (mmtt) cc_final: 0.7827 (ptmm) REVERT: Q 271 TYR cc_start: 0.0855 (OUTLIER) cc_final: 0.0645 (m-10) outliers start: 108 outliers final: 56 residues processed: 379 average time/residue: 0.1861 time to fit residues: 117.3294 Evaluate side-chains 337 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 268 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 98 PHE Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 77 ARG Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 137 MET Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 144 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 268 LEU Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 297 optimal weight: 3.9990 chunk 86 optimal weight: 1.9990 chunk 239 optimal weight: 6.9990 chunk 180 optimal weight: 5.9990 chunk 14 optimal weight: 0.0870 chunk 333 optimal weight: 0.7980 chunk 63 optimal weight: 3.9990 chunk 235 optimal weight: 9.9990 chunk 182 optimal weight: 0.9980 chunk 158 optimal weight: 3.9990 chunk 209 optimal weight: 1.9990 overall best weight: 1.1762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 190 HIS ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 10 GLN ** L 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3861 r_free = 0.3861 target = 0.105999 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.070560 restraints weight = 92980.391| |-----------------------------------------------------------------------------| r_work (start): 0.3103 rms_B_bonded: 3.77 r_work: 0.2957 rms_B_bonded: 4.74 restraints_weight: 0.5000 r_work (final): 0.2957 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.2508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 33794 Z= 0.160 Angle : 0.591 15.837 46351 Z= 0.310 Chirality : 0.040 0.241 5011 Planarity : 0.005 0.149 5356 Dihedral : 18.793 177.596 6007 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.39 % Allowed : 6.39 % Favored : 93.22 % Rotamer: Outliers : 3.11 % Allowed : 19.43 % Favored : 77.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.40 (0.15), residues: 3552 helix: 1.66 (0.14), residues: 1335 sheet: -0.73 (0.22), residues: 583 loop : -0.47 (0.17), residues: 1634 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG Q 42 TYR 0.020 0.001 TYR G 182 PHE 0.016 0.001 PHE G 234 TRP 0.029 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00358 (33794) covalent geometry : angle 0.59052 (46351) hydrogen bonds : bond 0.03431 ( 1407) hydrogen bonds : angle 4.37506 ( 3939) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 381 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 282 time to evaluate : 1.050 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: A 1 MET cc_start: 0.6434 (tpt) cc_final: 0.5722 (tpt) REVERT: A 202 ASP cc_start: 0.8294 (p0) cc_final: 0.7809 (p0) REVERT: A 209 GLN cc_start: 0.8796 (mt0) cc_final: 0.8526 (mt0) REVERT: B 43 HIS cc_start: 0.9087 (t70) cc_final: 0.8850 (t70) REVERT: B 99 TYR cc_start: 0.8195 (m-80) cc_final: 0.7523 (m-80) REVERT: B 118 ARG cc_start: 0.4290 (tmt170) cc_final: 0.3340 (mtp180) REVERT: B 187 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7760 (tm-30) REVERT: C 244 TYR cc_start: 0.7082 (t80) cc_final: 0.6629 (t80) REVERT: D 77 ARG cc_start: 0.9106 (OUTLIER) cc_final: 0.8279 (ttp-170) REVERT: E 137 MET cc_start: 0.8894 (tpp) cc_final: 0.8626 (tpp) REVERT: E 152 ASP cc_start: 0.9092 (p0) cc_final: 0.8657 (p0) REVERT: E 181 GLN cc_start: 0.9256 (OUTLIER) cc_final: 0.8971 (pt0) REVERT: E 256 GLN cc_start: 0.8459 (tp40) cc_final: 0.8035 (tp-100) REVERT: F 30 ASN cc_start: 0.8493 (OUTLIER) cc_final: 0.8068 (m-40) REVERT: F 234 PHE cc_start: 0.7914 (t80) cc_final: 0.7600 (t80) REVERT: F 247 PRO cc_start: 0.9003 (Cg_exo) cc_final: 0.8780 (Cg_endo) REVERT: G 77 ARG cc_start: 0.8669 (OUTLIER) cc_final: 0.7729 (mtm-85) REVERT: G 152 ASP cc_start: 0.9068 (OUTLIER) cc_final: 0.8671 (p0) REVERT: G 160 LYS cc_start: 0.9116 (OUTLIER) cc_final: 0.8690 (mtmm) REVERT: G 181 GLN cc_start: 0.8822 (tt0) cc_final: 0.8573 (tt0) REVERT: H 251 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8475 (mp0) REVERT: H 305 MET cc_start: 0.8711 (OUTLIER) cc_final: 0.8184 (tpp) REVERT: I 26 MET cc_start: 0.8863 (mmm) cc_final: 0.8278 (mmt) REVERT: I 62 PHE cc_start: 0.7916 (OUTLIER) cc_final: 0.7433 (m-10) REVERT: I 152 PHE cc_start: 0.8046 (t80) cc_final: 0.7761 (t80) REVERT: I 244 GLN cc_start: 0.8689 (mm-40) cc_final: 0.8387 (mm110) REVERT: I 358 TRP cc_start: 0.5715 (OUTLIER) cc_final: 0.5469 (p90) REVERT: J 112 ASP cc_start: 0.5868 (OUTLIER) cc_final: 0.4910 (p0) REVERT: K 20 GLN cc_start: 0.9063 (tp-100) cc_final: 0.8674 (tp40) REVERT: K 49 ARG cc_start: 0.9028 (OUTLIER) cc_final: 0.8820 (tmm-80) REVERT: L 95 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8774 (mp10) REVERT: L 103 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.9113 (mm) REVERT: P 154 TYR cc_start: 0.8493 (p90) cc_final: 0.8116 (p90) REVERT: Q 42 ARG cc_start: 0.7810 (tpt90) cc_final: 0.7241 (ptp-110) REVERT: Q 271 TYR cc_start: 0.0952 (OUTLIER) cc_final: 0.0693 (m-80) outliers start: 99 outliers final: 68 residues processed: 359 average time/residue: 0.1902 time to fit residues: 113.8113 Evaluate side-chains 343 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 261 time to evaluate : 1.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 98 PHE Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 34 ARG Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 77 ARG Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 233 HIS Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 200 MET Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 142 MET Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 155 VAL Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 137 MET Chi-restraints excluded: chain H residue 144 MET Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 268 LEU Chi-restraints excluded: chain I residue 315 LEU Chi-restraints excluded: chain I residue 358 TRP Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 63 GLU Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 72 optimal weight: 0.8980 chunk 248 optimal weight: 20.0000 chunk 338 optimal weight: 20.0000 chunk 179 optimal weight: 7.9990 chunk 15 optimal weight: 0.9990 chunk 183 optimal weight: 4.9990 chunk 196 optimal weight: 2.9990 chunk 224 optimal weight: 7.9990 chunk 311 optimal weight: 20.0000 chunk 214 optimal weight: 0.9990 chunk 290 optimal weight: 4.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 301 ASN ** E 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 229 GLN ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.104008 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.068417 restraints weight = 94113.644| |-----------------------------------------------------------------------------| r_work (start): 0.3092 rms_B_bonded: 3.68 r_work: 0.2946 rms_B_bonded: 4.54 restraints_weight: 0.5000 r_work (final): 0.2946 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.2722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.064 33794 Z= 0.247 Angle : 0.641 11.951 46351 Z= 0.337 Chirality : 0.041 0.209 5011 Planarity : 0.005 0.127 5356 Dihedral : 18.802 177.725 6007 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 12.33 Ramachandran Plot: Outliers : 0.39 % Allowed : 6.62 % Favored : 92.99 % Rotamer: Outliers : 3.33 % Allowed : 19.87 % Favored : 76.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.31 (0.15), residues: 3552 helix: 1.57 (0.14), residues: 1339 sheet: -0.78 (0.22), residues: 582 loop : -0.51 (0.16), residues: 1631 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG Q 42 TYR 0.019 0.002 TYR D 183 PHE 0.018 0.001 PHE C 221 TRP 0.032 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00555 (33794) covalent geometry : angle 0.64150 (46351) hydrogen bonds : bond 0.03752 ( 1407) hydrogen bonds : angle 4.47877 ( 3939) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 378 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 272 time to evaluate : 1.151 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6466 (tpt) cc_final: 0.5815 (tpt) REVERT: A 202 ASP cc_start: 0.8327 (p0) cc_final: 0.7869 (p0) REVERT: B 99 TYR cc_start: 0.8280 (m-80) cc_final: 0.7657 (m-80) REVERT: B 118 ARG cc_start: 0.4379 (tmt170) cc_final: 0.3277 (mtp180) REVERT: B 187 GLU cc_start: 0.7936 (tm-30) cc_final: 0.7714 (tm-30) REVERT: C 244 TYR cc_start: 0.7289 (t80) cc_final: 0.6862 (t80) REVERT: D 156 LYS cc_start: 0.9297 (OUTLIER) cc_final: 0.8966 (tptt) REVERT: E 137 MET cc_start: 0.8989 (tpp) cc_final: 0.8675 (tpp) REVERT: E 152 ASP cc_start: 0.9146 (p0) cc_final: 0.8718 (p0) REVERT: E 256 GLN cc_start: 0.8551 (tp40) cc_final: 0.8120 (tp-100) REVERT: F 30 ASN cc_start: 0.8732 (OUTLIER) cc_final: 0.8061 (m110) REVERT: F 234 PHE cc_start: 0.8013 (t80) cc_final: 0.7696 (t80) REVERT: G 77 ARG cc_start: 0.8705 (OUTLIER) cc_final: 0.7710 (mtm-85) REVERT: G 135 GLN cc_start: 0.9072 (OUTLIER) cc_final: 0.8696 (pm20) REVERT: G 152 ASP cc_start: 0.9078 (OUTLIER) cc_final: 0.8704 (p0) REVERT: G 160 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8819 (mtmm) REVERT: G 229 GLN cc_start: 0.8688 (OUTLIER) cc_final: 0.8096 (tt0) REVERT: H 251 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8468 (mp0) REVERT: H 305 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.8293 (tpp) REVERT: I 26 MET cc_start: 0.8879 (mmm) cc_final: 0.8289 (mmt) REVERT: I 52 TRP cc_start: 0.7566 (p90) cc_final: 0.7195 (p90) REVERT: I 62 PHE cc_start: 0.7989 (OUTLIER) cc_final: 0.7484 (m-10) REVERT: I 244 GLN cc_start: 0.8695 (mm-40) cc_final: 0.8358 (mm110) REVERT: I 396 ASP cc_start: 0.7169 (t0) cc_final: 0.6562 (t70) REVERT: K 20 GLN cc_start: 0.9099 (tp-100) cc_final: 0.8711 (tp40) REVERT: K 49 ARG cc_start: 0.9088 (OUTLIER) cc_final: 0.8888 (tmm-80) REVERT: K 67 ASP cc_start: 0.8856 (t0) cc_final: 0.8635 (t0) REVERT: L 95 GLN cc_start: 0.9246 (OUTLIER) cc_final: 0.8896 (mp10) REVERT: L 103 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9145 (mm) REVERT: P 154 TYR cc_start: 0.8604 (p90) cc_final: 0.8265 (p90) REVERT: Q 95 GLU cc_start: 0.5086 (tt0) cc_final: 0.4732 (pp20) REVERT: Q 271 TYR cc_start: 0.0727 (OUTLIER) cc_final: 0.0481 (m-80) outliers start: 106 outliers final: 73 residues processed: 355 average time/residue: 0.1886 time to fit residues: 111.0422 Evaluate side-chains 332 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 246 time to evaluate : 1.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 98 PHE Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 34 ARG Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 156 LYS Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 298 ILE Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 245 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 142 MET Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 155 VAL Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain G residue 229 GLN Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 144 MET Chi-restraints excluded: chain H residue 267 ILE Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 315 LEU Chi-restraints excluded: chain I residue 376 PHE Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 103 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 53 ASN Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 110 MET Chi-restraints excluded: chain P residue 230 LEU Chi-restraints excluded: chain P residue 241 ILE Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 64 THR Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 139 optimal weight: 2.9990 chunk 246 optimal weight: 30.0000 chunk 2 optimal weight: 0.4980 chunk 328 optimal weight: 3.9990 chunk 71 optimal weight: 0.6980 chunk 296 optimal weight: 10.0000 chunk 59 optimal weight: 0.9990 chunk 129 optimal weight: 1.9990 chunk 8 optimal weight: 4.9990 chunk 199 optimal weight: 0.8980 chunk 269 optimal weight: 1.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.105792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.070505 restraints weight = 93729.202| |-----------------------------------------------------------------------------| r_work (start): 0.3101 rms_B_bonded: 3.74 r_work: 0.2958 rms_B_bonded: 4.58 restraints_weight: 0.5000 r_work (final): 0.2958 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.2798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 33794 Z= 0.149 Angle : 0.596 11.592 46351 Z= 0.314 Chirality : 0.040 0.198 5011 Planarity : 0.005 0.114 5356 Dihedral : 18.745 178.084 6005 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.25 % Favored : 93.38 % Rotamer: Outliers : 2.70 % Allowed : 20.63 % Favored : 76.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.39 (0.15), residues: 3552 helix: 1.65 (0.14), residues: 1337 sheet: -0.75 (0.22), residues: 577 loop : -0.47 (0.17), residues: 1638 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Q 42 TYR 0.026 0.001 TYR A 37 PHE 0.016 0.001 PHE Q 52 TRP 0.033 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00336 (33794) covalent geometry : angle 0.59558 (46351) hydrogen bonds : bond 0.03383 ( 1407) hydrogen bonds : angle 4.34233 ( 3939) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 280 time to evaluate : 1.162 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6582 (tpt) cc_final: 0.5905 (tpt) REVERT: A 202 ASP cc_start: 0.8308 (p0) cc_final: 0.7836 (p0) REVERT: A 209 GLN cc_start: 0.8876 (mt0) cc_final: 0.8393 (mt0) REVERT: B 99 TYR cc_start: 0.8243 (m-80) cc_final: 0.7684 (m-80) REVERT: B 118 ARG cc_start: 0.4259 (tmt170) cc_final: 0.3386 (mtp180) REVERT: B 187 GLU cc_start: 0.7940 (tm-30) cc_final: 0.7682 (tm-30) REVERT: C 244 TYR cc_start: 0.7179 (t80) cc_final: 0.6714 (t80) REVERT: D 77 ARG cc_start: 0.9066 (OUTLIER) cc_final: 0.8214 (ttp-170) REVERT: D 156 LYS cc_start: 0.9230 (OUTLIER) cc_final: 0.8899 (tptt) REVERT: E 137 MET cc_start: 0.8894 (tpp) cc_final: 0.8617 (tpp) REVERT: E 152 ASP cc_start: 0.9083 (p0) cc_final: 0.8649 (p0) REVERT: E 256 GLN cc_start: 0.8455 (tp40) cc_final: 0.8026 (tp-100) REVERT: F 30 ASN cc_start: 0.8475 (OUTLIER) cc_final: 0.7988 (m-40) REVERT: F 137 MET cc_start: 0.8520 (tpt) cc_final: 0.8200 (tpp) REVERT: F 234 PHE cc_start: 0.7928 (t80) cc_final: 0.7623 (t80) REVERT: F 247 PRO cc_start: 0.9024 (Cg_exo) cc_final: 0.8808 (Cg_endo) REVERT: G 77 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.7736 (mtm-85) REVERT: G 152 ASP cc_start: 0.9086 (OUTLIER) cc_final: 0.8688 (p0) REVERT: G 160 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8804 (mtmm) REVERT: H 251 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8344 (mp0) REVERT: H 305 MET cc_start: 0.8741 (OUTLIER) cc_final: 0.8173 (tpp) REVERT: I 26 MET cc_start: 0.8814 (mmm) cc_final: 0.8264 (mmt) REVERT: I 62 PHE cc_start: 0.8033 (OUTLIER) cc_final: 0.7515 (m-10) REVERT: I 244 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8468 (mm-40) REVERT: I 396 ASP cc_start: 0.7051 (t0) cc_final: 0.6405 (t70) REVERT: J 112 ASP cc_start: 0.6148 (OUTLIER) cc_final: 0.4842 (p0) REVERT: K 20 GLN cc_start: 0.9053 (tp-100) cc_final: 0.8688 (tp40) REVERT: K 49 ARG cc_start: 0.9030 (OUTLIER) cc_final: 0.8824 (tmm-80) REVERT: K 67 ASP cc_start: 0.8757 (t0) cc_final: 0.8551 (t0) REVERT: L 95 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8869 (mp10) REVERT: L 103 LEU cc_start: 0.9394 (OUTLIER) cc_final: 0.9104 (mm) REVERT: P 40 TYR cc_start: 0.8636 (t80) cc_final: 0.8401 (t80) REVERT: P 154 TYR cc_start: 0.8540 (p90) cc_final: 0.8205 (p90) REVERT: Q 42 ARG cc_start: 0.7882 (tpt90) cc_final: 0.7320 (ptp-170) REVERT: Q 271 TYR cc_start: 0.0932 (OUTLIER) cc_final: 0.0720 (m-10) outliers start: 86 outliers final: 61 residues processed: 347 average time/residue: 0.1921 time to fit residues: 111.0459 Evaluate side-chains 338 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 264 time to evaluate : 1.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 98 PHE Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 171 GLN Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 34 ARG Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 77 ARG Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 156 LYS Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 142 MET Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 155 VAL Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain G residue 306 ILE Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 250 LYS Chi-restraints excluded: chain H residue 267 ILE Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 315 LEU Chi-restraints excluded: chain I residue 376 PHE Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 103 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 331 optimal weight: 3.9990 chunk 50 optimal weight: 4.9990 chunk 63 optimal weight: 1.9990 chunk 281 optimal weight: 6.9990 chunk 138 optimal weight: 2.9990 chunk 251 optimal weight: 5.9990 chunk 152 optimal weight: 1.9990 chunk 211 optimal weight: 7.9990 chunk 271 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 chunk 31 optimal weight: 0.0980 overall best weight: 2.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 77 HIS ** B 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Q 188 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.104030 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3177 r_free = 0.3177 target = 0.068733 restraints weight = 93114.882| |-----------------------------------------------------------------------------| r_work (start): 0.3102 rms_B_bonded: 3.64 r_work: 0.2957 rms_B_bonded: 4.47 restraints_weight: 0.5000 r_work (final): 0.2957 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8116 moved from start: 0.2933 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 33794 Z= 0.230 Angle : 0.639 12.010 46351 Z= 0.335 Chirality : 0.041 0.207 5011 Planarity : 0.005 0.125 5356 Dihedral : 18.752 178.347 6002 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.39 % Allowed : 6.73 % Favored : 92.88 % Rotamer: Outliers : 2.86 % Allowed : 20.38 % Favored : 76.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.32 (0.15), residues: 3552 helix: 1.59 (0.14), residues: 1342 sheet: -0.80 (0.22), residues: 577 loop : -0.50 (0.17), residues: 1633 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG Q 42 TYR 0.020 0.002 TYR G 182 PHE 0.017 0.001 PHE C 221 TRP 0.037 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00519 (33794) covalent geometry : angle 0.63875 (46351) hydrogen bonds : bond 0.03673 ( 1407) hydrogen bonds : angle 4.43874 ( 3939) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 351 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 260 time to evaluate : 1.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6546 (tpt) cc_final: 0.5580 (tpt) REVERT: A 202 ASP cc_start: 0.8317 (p0) cc_final: 0.7857 (p0) REVERT: B 99 TYR cc_start: 0.8315 (m-80) cc_final: 0.7726 (m-80) REVERT: B 187 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7732 (tm-30) REVERT: C 244 TYR cc_start: 0.7328 (t80) cc_final: 0.6895 (t80) REVERT: D 156 LYS cc_start: 0.9272 (OUTLIER) cc_final: 0.8947 (tptt) REVERT: E 137 MET cc_start: 0.8941 (tpp) cc_final: 0.8634 (tpp) REVERT: E 152 ASP cc_start: 0.9126 (p0) cc_final: 0.8705 (p0) REVERT: E 256 GLN cc_start: 0.8533 (tp40) cc_final: 0.8107 (tp-100) REVERT: F 30 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8082 (m-40) REVERT: F 137 MET cc_start: 0.8530 (tpt) cc_final: 0.8175 (tpp) REVERT: F 234 PHE cc_start: 0.8089 (t80) cc_final: 0.7776 (t80) REVERT: F 247 PRO cc_start: 0.9067 (Cg_exo) cc_final: 0.8843 (Cg_endo) REVERT: G 50 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8260 (mtpp) REVERT: G 77 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.7738 (mtm-85) REVERT: G 135 GLN cc_start: 0.9035 (OUTLIER) cc_final: 0.8645 (pm20) REVERT: G 152 ASP cc_start: 0.9098 (OUTLIER) cc_final: 0.8706 (p0) REVERT: G 160 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8863 (mtmm) REVERT: H 251 GLU cc_start: 0.8781 (mm-30) cc_final: 0.8416 (mp0) REVERT: H 302 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8347 (mtm180) REVERT: H 305 MET cc_start: 0.8797 (OUTLIER) cc_final: 0.8277 (tpp) REVERT: I 26 MET cc_start: 0.8862 (mmm) cc_final: 0.8302 (mmt) REVERT: I 62 PHE cc_start: 0.7904 (OUTLIER) cc_final: 0.7312 (m-10) REVERT: I 244 GLN cc_start: 0.8777 (mm-40) cc_final: 0.8435 (mm110) REVERT: I 396 ASP cc_start: 0.7132 (t0) cc_final: 0.6471 (t70) REVERT: I 451 GLU cc_start: 0.9244 (tp30) cc_final: 0.8858 (tp30) REVERT: J 112 ASP cc_start: 0.6101 (OUTLIER) cc_final: 0.4775 (p0) REVERT: K 20 GLN cc_start: 0.9056 (tp-100) cc_final: 0.8701 (tp40) REVERT: K 49 ARG cc_start: 0.9081 (OUTLIER) cc_final: 0.8876 (tmm-80) REVERT: K 67 ASP cc_start: 0.8836 (t0) cc_final: 0.8608 (t0) REVERT: L 95 GLN cc_start: 0.9247 (OUTLIER) cc_final: 0.8884 (mp10) REVERT: L 103 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.9155 (mm) REVERT: P 154 TYR cc_start: 0.8640 (p90) cc_final: 0.8287 (p90) REVERT: P 284 SER cc_start: 0.9090 (OUTLIER) cc_final: 0.8829 (p) REVERT: Q 42 ARG cc_start: 0.7892 (tpt90) cc_final: 0.7332 (ptp-110) REVERT: Q 271 TYR cc_start: 0.0857 (OUTLIER) cc_final: 0.0617 (m-80) REVERT: Q 318 MET cc_start: 0.4699 (ptt) cc_final: 0.4455 (tmm) outliers start: 91 outliers final: 68 residues processed: 331 average time/residue: 0.1896 time to fit residues: 104.2564 Evaluate side-chains 336 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 252 time to evaluate : 1.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain C residue 277 THR Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 34 ARG Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 156 LYS Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 298 ILE Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 245 CYS Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 50 LYS Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 142 MET Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 155 VAL Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 144 MET Chi-restraints excluded: chain H residue 250 LYS Chi-restraints excluded: chain H residue 267 ILE Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 132 PHE Chi-restraints excluded: chain I residue 190 THR Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 308 ILE Chi-restraints excluded: chain I residue 315 LEU Chi-restraints excluded: chain I residue 376 PHE Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 103 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 53 ASN Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 284 SER Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 64 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 96 optimal weight: 5.9990 chunk 256 optimal weight: 1.9990 chunk 57 optimal weight: 2.9990 chunk 28 optimal weight: 0.9990 chunk 145 optimal weight: 2.9990 chunk 117 optimal weight: 0.8980 chunk 103 optimal weight: 0.9990 chunk 361 optimal weight: 4.9990 chunk 55 optimal weight: 1.9990 chunk 170 optimal weight: 0.2980 chunk 90 optimal weight: 2.9990 overall best weight: 1.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3851 r_free = 0.3851 target = 0.105527 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.3216 r_free = 0.3216 target = 0.070348 restraints weight = 93498.102| |-----------------------------------------------------------------------------| r_work (start): 0.3099 rms_B_bonded: 3.72 r_work: 0.2955 rms_B_bonded: 4.61 restraints_weight: 0.5000 r_work (final): 0.2955 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 0.2969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 33794 Z= 0.151 Angle : 0.608 12.264 46351 Z= 0.319 Chirality : 0.040 0.205 5011 Planarity : 0.005 0.115 5356 Dihedral : 18.724 178.421 6002 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.53 % Favored : 93.10 % Rotamer: Outliers : 2.51 % Allowed : 21.07 % Favored : 76.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.37 (0.15), residues: 3552 helix: 1.66 (0.14), residues: 1339 sheet: -0.78 (0.22), residues: 585 loop : -0.50 (0.17), residues: 1628 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG Q 42 TYR 0.032 0.001 TYR A 37 PHE 0.016 0.001 PHE G 234 TRP 0.032 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00341 (33794) covalent geometry : angle 0.60822 (46351) hydrogen bonds : bond 0.03410 ( 1407) hydrogen bonds : angle 4.34840 ( 3939) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7104 Ramachandran restraints generated. 3552 Oldfield, 0 Emsley, 3552 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 356 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 276 time to evaluate : 1.159 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6703 (tpt) cc_final: 0.5709 (tpt) REVERT: A 202 ASP cc_start: 0.8314 (p0) cc_final: 0.7849 (p0) REVERT: A 209 GLN cc_start: 0.8571 (mt0) cc_final: 0.8353 (mt0) REVERT: B 99 TYR cc_start: 0.8266 (m-80) cc_final: 0.7674 (m-80) REVERT: B 118 ARG cc_start: 0.4007 (tmt170) cc_final: 0.3247 (mtp180) REVERT: B 187 GLU cc_start: 0.7921 (tm-30) cc_final: 0.7659 (tm-30) REVERT: C 244 TYR cc_start: 0.7231 (t80) cc_final: 0.6830 (t80) REVERT: D 156 LYS cc_start: 0.9244 (OUTLIER) cc_final: 0.8917 (tptt) REVERT: E 137 MET cc_start: 0.8904 (tpp) cc_final: 0.8623 (tpp) REVERT: E 152 ASP cc_start: 0.9081 (p0) cc_final: 0.8635 (p0) REVERT: E 237 TYR cc_start: 0.8894 (m-80) cc_final: 0.8664 (m-10) REVERT: E 256 GLN cc_start: 0.8476 (tp40) cc_final: 0.8054 (tp-100) REVERT: F 30 ASN cc_start: 0.8397 (OUTLIER) cc_final: 0.8078 (m-40) REVERT: F 137 MET cc_start: 0.8488 (tpt) cc_final: 0.8167 (tpp) REVERT: F 234 PHE cc_start: 0.8006 (t80) cc_final: 0.7701 (t80) REVERT: F 247 PRO cc_start: 0.9035 (Cg_exo) cc_final: 0.8814 (Cg_endo) REVERT: G 50 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8193 (mtpp) REVERT: G 77 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.7748 (mtm-85) REVERT: G 152 ASP cc_start: 0.9083 (OUTLIER) cc_final: 0.8687 (p0) REVERT: G 160 LYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8821 (mtmm) REVERT: H 251 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8343 (mp0) REVERT: H 305 MET cc_start: 0.8721 (OUTLIER) cc_final: 0.8156 (tpp) REVERT: I 26 MET cc_start: 0.8831 (mmm) cc_final: 0.8290 (mmt) REVERT: I 62 PHE cc_start: 0.7904 (OUTLIER) cc_final: 0.7320 (m-10) REVERT: I 244 GLN cc_start: 0.8775 (mm-40) cc_final: 0.8494 (mm-40) REVERT: I 396 ASP cc_start: 0.7091 (t0) cc_final: 0.6462 (t70) REVERT: I 451 GLU cc_start: 0.9211 (tp30) cc_final: 0.8864 (tp30) REVERT: J 112 ASP cc_start: 0.6147 (OUTLIER) cc_final: 0.4764 (p0) REVERT: K 20 GLN cc_start: 0.9064 (tp-100) cc_final: 0.8691 (tp40) REVERT: K 49 ARG cc_start: 0.9031 (OUTLIER) cc_final: 0.8817 (tmm-80) REVERT: K 67 ASP cc_start: 0.8764 (t0) cc_final: 0.8541 (t0) REVERT: L 95 GLN cc_start: 0.9208 (OUTLIER) cc_final: 0.8835 (mp10) REVERT: L 103 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9085 (mm) REVERT: P 154 TYR cc_start: 0.8601 (p90) cc_final: 0.8282 (p90) REVERT: Q 42 ARG cc_start: 0.7919 (tpt90) cc_final: 0.7376 (ptp-110) REVERT: Q 271 TYR cc_start: 0.0905 (OUTLIER) cc_final: 0.0660 (m-10) REVERT: Q 318 MET cc_start: 0.4742 (ptt) cc_final: 0.4504 (tmm) outliers start: 80 outliers final: 59 residues processed: 337 average time/residue: 0.1877 time to fit residues: 105.1707 Evaluate side-chains 335 residues out of total 3185 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 263 time to evaluate : 1.174 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 101 LEU Chi-restraints excluded: chain B residue 116 TYR Chi-restraints excluded: chain B residue 165 ILE Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 85 ILE Chi-restraints excluded: chain C residue 142 MET Chi-restraints excluded: chain C residue 200 MET Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 33 ILE Chi-restraints excluded: chain D residue 34 ARG Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 156 LYS Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain E residue 33 ILE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain F residue 30 ASN Chi-restraints excluded: chain F residue 245 CYS Chi-restraints excluded: chain F residue 264 CYS Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 41 LEU Chi-restraints excluded: chain G residue 50 LYS Chi-restraints excluded: chain G residue 77 ARG Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 155 VAL Chi-restraints excluded: chain G residue 160 LYS Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 197 ILE Chi-restraints excluded: chain G residue 205 MET Chi-restraints excluded: chain H residue 85 ILE Chi-restraints excluded: chain H residue 144 MET Chi-restraints excluded: chain H residue 250 LYS Chi-restraints excluded: chain H residue 267 ILE Chi-restraints excluded: chain H residue 272 LEU Chi-restraints excluded: chain H residue 302 ARG Chi-restraints excluded: chain H residue 305 MET Chi-restraints excluded: chain H residue 306 ILE Chi-restraints excluded: chain I residue 55 THR Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 62 PHE Chi-restraints excluded: chain I residue 116 LEU Chi-restraints excluded: chain I residue 232 VAL Chi-restraints excluded: chain I residue 315 LEU Chi-restraints excluded: chain I residue 376 PHE Chi-restraints excluded: chain I residue 417 ILE Chi-restraints excluded: chain I residue 475 LEU Chi-restraints excluded: chain J residue 30 TYR Chi-restraints excluded: chain J residue 70 VAL Chi-restraints excluded: chain J residue 103 LEU Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 112 ASP Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 95 GLN Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain P residue 44 LEU Chi-restraints excluded: chain P residue 271 ILE Chi-restraints excluded: chain P residue 293 ILE Chi-restraints excluded: chain Q residue 64 THR Chi-restraints excluded: chain Q residue 77 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 265 ASP Chi-restraints excluded: chain Q residue 271 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 160 optimal weight: 4.9990 chunk 265 optimal weight: 0.7980 chunk 103 optimal weight: 0.9980 chunk 254 optimal weight: 0.7980 chunk 256 optimal weight: 1.9990 chunk 285 optimal weight: 0.5980 chunk 89 optimal weight: 3.9990 chunk 272 optimal weight: 1.9990 chunk 309 optimal weight: 9.9990 chunk 214 optimal weight: 6.9990 chunk 71 optimal weight: 3.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 77 HIS B 171 GLN ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 229 GLN F 30 ASN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 47 ASN ** H 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.105650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 79)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.070416 restraints weight = 93459.847| |-----------------------------------------------------------------------------| r_work (start): 0.3102 rms_B_bonded: 3.71 r_work: 0.2959 rms_B_bonded: 4.57 restraints_weight: 0.5000 r_work (final): 0.2959 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.3042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 33794 Z= 0.152 Angle : 0.603 10.961 46351 Z= 0.317 Chirality : 0.040 0.196 5011 Planarity : 0.004 0.102 5356 Dihedral : 18.690 178.744 6002 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.31 % Allowed : 6.50 % Favored : 93.19 % Rotamer: Outliers : 2.61 % Allowed : 21.16 % Favored : 76.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % Cis-general : 0.00 % Twisted Proline : 0.74 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.38 (0.15), residues: 3552 helix: 1.65 (0.14), residues: 1345 sheet: -0.76 (0.22), residues: 585 loop : -0.49 (0.17), residues: 1622 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Q 42 TYR 0.020 0.001 TYR I 329 PHE 0.015 0.001 PHE D 54 TRP 0.029 0.001 TRP I 63 HIS 0.006 0.001 HIS Q 30 Details of bonding type rmsd covalent geometry : bond 0.00343 (33794) covalent geometry : angle 0.60255 (46351) hydrogen bonds : bond 0.03378 ( 1407) hydrogen bonds : angle 4.32523 ( 3939) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9325.71 seconds wall clock time: 160 minutes 17.39 seconds (9617.39 seconds total)