Starting phenix.real_space_refine on Thu Mar 5 23:51:06 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.cif Found real_map, /net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.map" model { file = "/net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6qyj_4678/03_2026/6qyj_4678.cif" } resolution = 3.4 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= 0.005 sd= 0.271 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 84 5.16 5 C 16608 2.51 5 N 4320 2.21 5 O 4944 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model 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: 25956 Number of models: 1 Model: "" Number of chains: 1 Chain: "0a" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Restraints were copied for chains: 0b, 0c, 0d, 0e, 0f, 0g, 0h, 0i, 0j, 0k, 0l Time building chain proxies: 2.40, per 1000 atoms: 0.09 Number of scatterers: 25956 At special positions: 0 Unit cell: (152.1, 152.1, 93.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 84 16.00 O 4944 8.00 N 4320 7.00 C 16608 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: 2.21 Conformation dependent library (CDL) restraints added in 961.5 milliseconds 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6120 Finding SS restraints... Secondary structure from input PDB file: 96 helices and 48 sheets defined 50.4% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.91 Creating SS restraints... Processing helix chain '0a' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0a 21 " --> pdb=" O ARG0a 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0a 35 " --> pdb=" O LEU0a 31 " (cutoff:3.500A) Processing helix chain '0a' and resid 49 through 61 Processing helix chain '0a' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0a 72 " --> pdb=" O PRO0a 69 " (cutoff:3.500A) Processing helix chain '0a' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0a 136 " --> pdb=" O PRO0a 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0a 140 " --> pdb=" O LEU0a 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0a 146 " --> pdb=" O ALA0a 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0a 151 " --> pdb=" O ILE0a 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0a 155 " --> pdb=" O ASN0a 151 " (cutoff:3.500A) Processing helix chain '0a' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0a 174 " --> pdb=" O SER0a 170 " (cutoff:3.500A) Processing helix chain '0a' and resid 192 through 194 No H-bonds generated for 'chain '0a' and resid 192 through 194' Processing helix chain '0a' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0a 212 " --> pdb=" O ASP0a 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0a 213 " --> pdb=" O LYS0a 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0a 224 " --> pdb=" O GLU0a 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0a 225 " --> pdb=" O MET0a 221 " (cutoff:3.500A) Processing helix chain '0a' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0a 257 " --> pdb=" O SER0a 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0a 260 " --> pdb=" O VAL0a 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0a 261 " --> pdb=" O PHE0a 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0a 264 " --> pdb=" O SER0a 260 " (cutoff:3.500A) Processing helix chain '0b' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0b 21 " --> pdb=" O ARG0b 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0b 35 " --> pdb=" O LEU0b 31 " (cutoff:3.500A) Processing helix chain '0b' and resid 49 through 61 Processing helix chain '0b' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0b 72 " --> pdb=" O PRO0b 69 " (cutoff:3.500A) Processing helix chain '0b' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0b 136 " --> pdb=" O PRO0b 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0b 140 " --> pdb=" O LEU0b 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0b 146 " --> pdb=" O ALA0b 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0b 151 " --> pdb=" O ILE0b 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0b 155 " --> pdb=" O ASN0b 151 " (cutoff:3.500A) Processing helix chain '0b' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0b 174 " --> pdb=" O SER0b 170 " (cutoff:3.500A) Processing helix chain '0b' and resid 192 through 194 No H-bonds generated for 'chain '0b' and resid 192 through 194' Processing helix chain '0b' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0b 212 " --> pdb=" O ASP0b 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0b 213 " --> pdb=" O LYS0b 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0b 224 " --> pdb=" O GLU0b 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0b 225 " --> pdb=" O MET0b 221 " (cutoff:3.500A) Processing helix chain '0b' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0b 257 " --> pdb=" O SER0b 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0b 260 " --> pdb=" O VAL0b 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG0b 261 " --> pdb=" O PHE0b 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0b 264 " --> pdb=" O SER0b 260 " (cutoff:3.500A) Processing helix chain '0c' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0c 21 " --> pdb=" O ARG0c 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0c 35 " --> pdb=" O LEU0c 31 " (cutoff:3.500A) Processing helix chain '0c' and resid 49 through 61 Processing helix chain '0c' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0c 72 " --> pdb=" O PRO0c 69 " (cutoff:3.500A) Processing helix chain '0c' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0c 136 " --> pdb=" O PRO0c 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0c 140 " --> pdb=" O LEU0c 136 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU0c 146 " --> pdb=" O ALA0c 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0c 151 " --> pdb=" O ILE0c 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0c 155 " --> pdb=" O ASN0c 151 " (cutoff:3.500A) Processing helix chain '0c' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0c 174 " --> pdb=" O SER0c 170 " (cutoff:3.500A) Processing helix chain '0c' and resid 192 through 194 No H-bonds generated for 'chain '0c' and resid 192 through 194' Processing helix chain '0c' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0c 212 " --> pdb=" O ASP0c 208 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN0c 213 " --> pdb=" O LYS0c 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0c 224 " --> pdb=" O GLU0c 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0c 225 " --> pdb=" O MET0c 221 " (cutoff:3.500A) Processing helix chain '0c' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0c 257 " --> pdb=" O SER0c 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0c 260 " --> pdb=" O VAL0c 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0c 261 " --> pdb=" O PHE0c 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0c 264 " --> pdb=" O SER0c 260 " (cutoff:3.500A) Processing helix chain '0d' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0d 21 " --> pdb=" O ARG0d 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0d 35 " --> pdb=" O LEU0d 31 " (cutoff:3.500A) Processing helix chain '0d' and resid 49 through 61 Processing helix chain '0d' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0d 72 " --> pdb=" O PRO0d 69 " (cutoff:3.500A) Processing helix chain '0d' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0d 136 " --> pdb=" O PRO0d 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0d 140 " --> pdb=" O LEU0d 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0d 146 " --> pdb=" O ALA0d 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0d 151 " --> pdb=" O ILE0d 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0d 155 " --> pdb=" O ASN0d 151 " (cutoff:3.500A) Processing helix chain '0d' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0d 174 " --> pdb=" O SER0d 170 " (cutoff:3.500A) Processing helix chain '0d' and resid 192 through 194 No H-bonds generated for 'chain '0d' and resid 192 through 194' Processing helix chain '0d' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0d 212 " --> pdb=" O ASP0d 208 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN0d 213 " --> pdb=" O LYS0d 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0d 224 " --> pdb=" O GLU0d 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0d 225 " --> pdb=" O MET0d 221 " (cutoff:3.500A) Processing helix chain '0d' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0d 257 " --> pdb=" O SER0d 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0d 260 " --> pdb=" O VAL0d 256 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG0d 261 " --> pdb=" O PHE0d 257 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA0d 264 " --> pdb=" O SER0d 260 " (cutoff:3.500A) Processing helix chain '0e' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0e 21 " --> pdb=" O ARG0e 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0e 35 " --> pdb=" O LEU0e 31 " (cutoff:3.500A) Processing helix chain '0e' and resid 49 through 61 Processing helix chain '0e' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0e 72 " --> pdb=" O PRO0e 69 " (cutoff:3.500A) Processing helix chain '0e' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0e 136 " --> pdb=" O PRO0e 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0e 140 " --> pdb=" O LEU0e 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0e 146 " --> pdb=" O ALA0e 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0e 151 " --> pdb=" O ILE0e 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0e 155 " --> pdb=" O ASN0e 151 " (cutoff:3.500A) Processing helix chain '0e' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0e 174 " --> pdb=" O SER0e 170 " (cutoff:3.500A) Processing helix chain '0e' and resid 192 through 194 No H-bonds generated for 'chain '0e' and resid 192 through 194' Processing helix chain '0e' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0e 212 " --> pdb=" O ASP0e 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0e 213 " --> pdb=" O LYS0e 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0e 224 " --> pdb=" O GLU0e 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0e 225 " --> pdb=" O MET0e 221 " (cutoff:3.500A) Processing helix chain '0e' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0e 257 " --> pdb=" O SER0e 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0e 260 " --> pdb=" O VAL0e 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0e 261 " --> pdb=" O PHE0e 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0e 264 " --> pdb=" O SER0e 260 " (cutoff:3.500A) Processing helix chain '0f' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0f 21 " --> pdb=" O ARG0f 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0f 35 " --> pdb=" O LEU0f 31 " (cutoff:3.500A) Processing helix chain '0f' and resid 49 through 61 Processing helix chain '0f' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0f 72 " --> pdb=" O PRO0f 69 " (cutoff:3.500A) Processing helix chain '0f' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0f 136 " --> pdb=" O PRO0f 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0f 140 " --> pdb=" O LEU0f 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0f 146 " --> pdb=" O ALA0f 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0f 151 " --> pdb=" O ILE0f 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0f 155 " --> pdb=" O ASN0f 151 " (cutoff:3.500A) Processing helix chain '0f' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0f 174 " --> pdb=" O SER0f 170 " (cutoff:3.500A) Processing helix chain '0f' and resid 192 through 194 No H-bonds generated for 'chain '0f' and resid 192 through 194' Processing helix chain '0f' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0f 212 " --> pdb=" O ASP0f 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0f 213 " --> pdb=" O LYS0f 209 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE0f 224 " --> pdb=" O GLU0f 220 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU0f 225 " --> pdb=" O MET0f 221 " (cutoff:3.500A) Processing helix chain '0f' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0f 257 " --> pdb=" O SER0f 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0f 260 " --> pdb=" O VAL0f 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0f 261 " --> pdb=" O PHE0f 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0f 264 " --> pdb=" O SER0f 260 " (cutoff:3.500A) Processing helix chain '0g' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0g 21 " --> pdb=" O ARG0g 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0g 35 " --> pdb=" O LEU0g 31 " (cutoff:3.500A) Processing helix chain '0g' and resid 49 through 61 Processing helix chain '0g' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0g 72 " --> pdb=" O PRO0g 69 " (cutoff:3.500A) Processing helix chain '0g' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0g 136 " --> pdb=" O PRO0g 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0g 140 " --> pdb=" O LEU0g 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0g 146 " --> pdb=" O ALA0g 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0g 151 " --> pdb=" O ILE0g 147 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN0g 155 " --> pdb=" O ASN0g 151 " (cutoff:3.500A) Processing helix chain '0g' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0g 174 " --> pdb=" O SER0g 170 " (cutoff:3.500A) Processing helix chain '0g' and resid 192 through 194 No H-bonds generated for 'chain '0g' and resid 192 through 194' Processing helix chain '0g' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0g 212 " --> pdb=" O ASP0g 208 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN0g 213 " --> pdb=" O LYS0g 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0g 224 " --> pdb=" O GLU0g 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0g 225 " --> pdb=" O MET0g 221 " (cutoff:3.500A) Processing helix chain '0g' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0g 257 " --> pdb=" O SER0g 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0g 260 " --> pdb=" O VAL0g 256 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG0g 261 " --> pdb=" O PHE0g 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0g 264 " --> pdb=" O SER0g 260 " (cutoff:3.500A) Processing helix chain '0h' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0h 21 " --> pdb=" O ARG0h 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0h 35 " --> pdb=" O LEU0h 31 " (cutoff:3.500A) Processing helix chain '0h' and resid 49 through 61 Processing helix chain '0h' and resid 68 through 72 removed outlier: 4.190A pdb=" N SER0h 72 " --> pdb=" O PRO0h 69 " (cutoff:3.500A) Processing helix chain '0h' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0h 136 " --> pdb=" O PRO0h 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0h 140 " --> pdb=" O LEU0h 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0h 146 " --> pdb=" O ALA0h 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0h 151 " --> pdb=" O ILE0h 147 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN0h 155 " --> pdb=" O ASN0h 151 " (cutoff:3.500A) Processing helix chain '0h' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0h 174 " --> pdb=" O SER0h 170 " (cutoff:3.500A) Processing helix chain '0h' and resid 192 through 194 No H-bonds generated for 'chain '0h' and resid 192 through 194' Processing helix chain '0h' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0h 212 " --> pdb=" O ASP0h 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0h 213 " --> pdb=" O LYS0h 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0h 224 " --> pdb=" O GLU0h 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0h 225 " --> pdb=" O MET0h 221 " (cutoff:3.500A) Processing helix chain '0h' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0h 257 " --> pdb=" O SER0h 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0h 260 " --> pdb=" O VAL0h 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0h 261 " --> pdb=" O PHE0h 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0h 264 " --> pdb=" O SER0h 260 " (cutoff:3.500A) Processing helix chain '0i' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0i 21 " --> pdb=" O ARG0i 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0i 35 " --> pdb=" O LEU0i 31 " (cutoff:3.500A) Processing helix chain '0i' and resid 49 through 61 Processing helix chain '0i' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0i 72 " --> pdb=" O PRO0i 69 " (cutoff:3.500A) Processing helix chain '0i' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0i 136 " --> pdb=" O PRO0i 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0i 140 " --> pdb=" O LEU0i 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0i 146 " --> pdb=" O ALA0i 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0i 151 " --> pdb=" O ILE0i 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0i 155 " --> pdb=" O ASN0i 151 " (cutoff:3.500A) Processing helix chain '0i' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0i 174 " --> pdb=" O SER0i 170 " (cutoff:3.500A) Processing helix chain '0i' and resid 192 through 194 No H-bonds generated for 'chain '0i' and resid 192 through 194' Processing helix chain '0i' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0i 212 " --> pdb=" O ASP0i 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0i 213 " --> pdb=" O LYS0i 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0i 224 " --> pdb=" O GLU0i 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0i 225 " --> pdb=" O MET0i 221 " (cutoff:3.500A) Processing helix chain '0i' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0i 257 " --> pdb=" O SER0i 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0i 260 " --> pdb=" O VAL0i 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0i 261 " --> pdb=" O PHE0i 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0i 264 " --> pdb=" O SER0i 260 " (cutoff:3.500A) Processing helix chain '0j' and resid 11 through 37 removed outlier: 3.529A pdb=" N ASN0j 21 " --> pdb=" O ARG0j 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0j 35 " --> pdb=" O LEU0j 31 " (cutoff:3.500A) Processing helix chain '0j' and resid 49 through 61 Processing helix chain '0j' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0j 72 " --> pdb=" O PRO0j 69 " (cutoff:3.500A) Processing helix chain '0j' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0j 136 " --> pdb=" O PRO0j 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0j 140 " --> pdb=" O LEU0j 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0j 146 " --> pdb=" O ALA0j 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0j 151 " --> pdb=" O ILE0j 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0j 155 " --> pdb=" O ASN0j 151 " (cutoff:3.500A) Processing helix chain '0j' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0j 174 " --> pdb=" O SER0j 170 " (cutoff:3.500A) Processing helix chain '0j' and resid 192 through 194 No H-bonds generated for 'chain '0j' and resid 192 through 194' Processing helix chain '0j' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0j 212 " --> pdb=" O ASP0j 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0j 213 " --> pdb=" O LYS0j 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0j 224 " --> pdb=" O GLU0j 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0j 225 " --> pdb=" O MET0j 221 " (cutoff:3.500A) Processing helix chain '0j' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0j 257 " --> pdb=" O SER0j 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0j 260 " --> pdb=" O VAL0j 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0j 261 " --> pdb=" O PHE0j 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0j 264 " --> pdb=" O SER0j 260 " (cutoff:3.500A) Processing helix chain '0k' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0k 21 " --> pdb=" O ARG0k 17 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA0k 35 " --> pdb=" O LEU0k 31 " (cutoff:3.500A) Processing helix chain '0k' and resid 49 through 61 Processing helix chain '0k' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0k 72 " --> pdb=" O PRO0k 69 " (cutoff:3.500A) Processing helix chain '0k' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0k 136 " --> pdb=" O PRO0k 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0k 140 " --> pdb=" O LEU0k 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0k 146 " --> pdb=" O ALA0k 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0k 151 " --> pdb=" O ILE0k 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0k 155 " --> pdb=" O ASN0k 151 " (cutoff:3.500A) Processing helix chain '0k' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0k 174 " --> pdb=" O SER0k 170 " (cutoff:3.500A) Processing helix chain '0k' and resid 192 through 194 No H-bonds generated for 'chain '0k' and resid 192 through 194' Processing helix chain '0k' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0k 212 " --> pdb=" O ASP0k 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0k 213 " --> pdb=" O LYS0k 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0k 224 " --> pdb=" O GLU0k 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0k 225 " --> pdb=" O MET0k 221 " (cutoff:3.500A) Processing helix chain '0k' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0k 257 " --> pdb=" O SER0k 253 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER0k 260 " --> pdb=" O VAL0k 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0k 261 " --> pdb=" O PHE0k 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0k 264 " --> pdb=" O SER0k 260 " (cutoff:3.500A) Processing helix chain '0l' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0l 21 " --> pdb=" O ARG0l 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0l 35 " --> pdb=" O LEU0l 31 " (cutoff:3.500A) Processing helix chain '0l' and resid 49 through 61 Processing helix chain '0l' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0l 72 " --> pdb=" O PRO0l 69 " (cutoff:3.500A) Processing helix chain '0l' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0l 136 " --> pdb=" O PRO0l 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0l 140 " --> pdb=" O LEU0l 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0l 146 " --> pdb=" O ALA0l 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0l 151 " --> pdb=" O ILE0l 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0l 155 " --> pdb=" O ASN0l 151 " (cutoff:3.500A) Processing helix chain '0l' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0l 174 " --> pdb=" O SER0l 170 " (cutoff:3.500A) Processing helix chain '0l' and resid 192 through 194 No H-bonds generated for 'chain '0l' and resid 192 through 194' Processing helix chain '0l' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0l 212 " --> pdb=" O ASP0l 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0l 213 " --> pdb=" O LYS0l 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0l 224 " --> pdb=" O GLU0l 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0l 225 " --> pdb=" O MET0l 221 " (cutoff:3.500A) Processing helix chain '0l' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0l 257 " --> pdb=" O SER0l 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0l 260 " --> pdb=" O VAL0l 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG0l 261 " --> pdb=" O PHE0l 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0l 264 " --> pdb=" O SER0l 260 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '0a' and resid 39 through 42 Processing sheet with id=AA2, first strand: chain '0a' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0a 74 " --> pdb=" O TYR0a 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0a 66 " --> pdb=" O ILE0a 74 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '0a' and resid 78 through 81 Processing sheet with id=AA4, first strand: chain '0a' and resid 196 through 198 Processing sheet with id=AA5, first strand: chain '0a' and resid 184 through 188 removed outlier: 6.821A pdb=" N ILE0a 185 " --> pdb=" O ILE0l 161 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N ALA0l 163 " --> pdb=" O ILE0a 185 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ALA0a 187 " --> pdb=" O ALA0l 163 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '0b' and resid 39 through 42 Processing sheet with id=AA7, first strand: chain '0b' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0b 74 " --> pdb=" O TYR0b 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0b 66 " --> pdb=" O ILE0b 74 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '0b' and resid 78 through 81 Processing sheet with id=AA9, first strand: chain '0b' and resid 196 through 198 Processing sheet with id=AB1, first strand: chain '0c' and resid 39 through 42 Processing sheet with id=AB2, first strand: chain '0c' and resid 74 through 76 removed outlier: 3.738A pdb=" N ILE0c 74 " --> pdb=" O TYR0c 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0c 66 " --> pdb=" O ILE0c 74 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '0c' and resid 78 through 81 Processing sheet with id=AB4, first strand: chain '0c' and resid 196 through 198 Processing sheet with id=AB5, first strand: chain '0d' and resid 39 through 42 Processing sheet with id=AB6, first strand: chain '0d' and resid 74 through 76 removed outlier: 3.738A pdb=" N ILE0d 74 " --> pdb=" O TYR0d 66 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR0d 66 " --> pdb=" O ILE0d 74 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '0d' and resid 78 through 81 Processing sheet with id=AB8, first strand: chain '0d' and resid 196 through 198 Processing sheet with id=AB9, first strand: chain '0e' and resid 39 through 42 Processing sheet with id=AC1, first strand: chain '0e' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0e 74 " --> pdb=" O TYR0e 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0e 66 " --> pdb=" O ILE0e 74 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '0e' and resid 78 through 81 Processing sheet with id=AC3, first strand: chain '0e' and resid 196 through 198 Processing sheet with id=AC4, first strand: chain '0f' and resid 39 through 42 Processing sheet with id=AC5, first strand: chain '0f' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0f 74 " --> pdb=" O TYR0f 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0f 66 " --> pdb=" O ILE0f 74 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain '0f' and resid 78 through 81 Processing sheet with id=AC7, first strand: chain '0f' and resid 196 through 198 Processing sheet with id=AC8, first strand: chain '0g' and resid 39 through 42 Processing sheet with id=AC9, first strand: chain '0g' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0g 74 " --> pdb=" O TYR0g 66 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR0g 66 " --> pdb=" O ILE0g 74 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain '0g' and resid 78 through 81 Processing sheet with id=AD2, first strand: chain '0g' and resid 196 through 198 Processing sheet with id=AD3, first strand: chain '0h' and resid 39 through 42 Processing sheet with id=AD4, first strand: chain '0h' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0h 74 " --> pdb=" O TYR0h 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0h 66 " --> pdb=" O ILE0h 74 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain '0h' and resid 78 through 81 Processing sheet with id=AD6, first strand: chain '0h' and resid 196 through 198 Processing sheet with id=AD7, first strand: chain '0i' and resid 39 through 42 Processing sheet with id=AD8, first strand: chain '0i' and resid 74 through 76 removed outlier: 3.738A pdb=" N ILE0i 74 " --> pdb=" O TYR0i 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0i 66 " --> pdb=" O ILE0i 74 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain '0i' and resid 78 through 81 Processing sheet with id=AE1, first strand: chain '0i' and resid 196 through 198 Processing sheet with id=AE2, first strand: chain '0j' and resid 39 through 42 Processing sheet with id=AE3, first strand: chain '0j' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0j 74 " --> pdb=" O TYR0j 66 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR0j 66 " --> pdb=" O ILE0j 74 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '0j' and resid 78 through 81 Processing sheet with id=AE5, first strand: chain '0j' and resid 196 through 198 Processing sheet with id=AE6, first strand: chain '0k' and resid 39 through 42 Processing sheet with id=AE7, first strand: chain '0k' and resid 74 through 76 removed outlier: 3.738A pdb=" N ILE0k 74 " --> pdb=" O TYR0k 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0k 66 " --> pdb=" O ILE0k 74 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '0k' and resid 78 through 81 Processing sheet with id=AE9, first strand: chain '0k' and resid 196 through 198 Processing sheet with id=AF1, first strand: chain '0l' and resid 39 through 42 Processing sheet with id=AF2, first strand: chain '0l' and resid 74 through 76 removed outlier: 3.737A pdb=" N ILE0l 74 " --> pdb=" O TYR0l 66 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR0l 66 " --> pdb=" O ILE0l 74 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain '0l' and resid 78 through 81 1316 hydrogen bonds defined for protein. 3804 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.74 Time building geometry restraints manager: 2.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8426 1.34 - 1.46: 5682 1.46 - 1.58: 12280 1.58 - 1.69: 0 1.69 - 1.81: 144 Bond restraints: 26532 Sorted by residual: bond pdb=" C THR0i 131 " pdb=" N PRO0i 132 " ideal model delta sigma weight residual 1.336 1.355 -0.020 1.23e-02 6.61e+03 2.54e+00 bond pdb=" C THR0c 131 " pdb=" N PRO0c 132 " ideal model delta sigma weight residual 1.336 1.355 -0.020 1.23e-02 6.61e+03 2.54e+00 bond pdb=" C THR0e 131 " pdb=" N PRO0e 132 " ideal model delta sigma weight residual 1.335 1.355 -0.020 1.28e-02 6.10e+03 2.51e+00 bond pdb=" C THR0j 131 " pdb=" N PRO0j 132 " ideal model delta sigma weight residual 1.336 1.355 -0.019 1.23e-02 6.61e+03 2.38e+00 bond pdb=" C THR0d 131 " pdb=" N PRO0d 132 " ideal model delta sigma weight residual 1.336 1.355 -0.019 1.23e-02 6.61e+03 2.38e+00 ... (remaining 26527 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 34504 1.87 - 3.75: 1220 3.75 - 5.62: 144 5.62 - 7.49: 48 7.49 - 9.37: 36 Bond angle restraints: 35952 Sorted by residual: angle pdb=" N SER0e 72 " pdb=" CA SER0e 72 " pdb=" C SER0e 72 " ideal model delta sigma weight residual 109.60 118.61 -9.01 1.53e+00 4.27e-01 3.47e+01 angle pdb=" N SER0d 72 " pdb=" CA SER0d 72 " pdb=" C SER0d 72 " ideal model delta sigma weight residual 109.60 118.61 -9.01 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0k 72 " pdb=" CA SER0k 72 " pdb=" C SER0k 72 " ideal model delta sigma weight residual 109.60 118.60 -9.00 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0b 72 " pdb=" CA SER0b 72 " pdb=" C SER0b 72 " ideal model delta sigma weight residual 109.60 118.60 -9.00 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0i 72 " pdb=" CA SER0i 72 " pdb=" C SER0i 72 " ideal model delta sigma weight residual 109.60 118.59 -8.99 1.53e+00 4.27e-01 3.45e+01 ... (remaining 35947 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.03: 15086 14.03 - 28.06: 634 28.06 - 42.08: 192 42.08 - 56.11: 36 56.11 - 70.14: 12 Dihedral angle restraints: 15960 sinusoidal: 6492 harmonic: 9468 Sorted by residual: dihedral pdb=" CA SER0i 72 " pdb=" C SER0i 72 " pdb=" N TYR0i 73 " pdb=" CA TYR0i 73 " ideal model delta harmonic sigma weight residual -180.00 -139.65 -40.35 0 5.00e+00 4.00e-02 6.51e+01 dihedral pdb=" CA SER0c 72 " pdb=" C SER0c 72 " pdb=" N TYR0c 73 " pdb=" CA TYR0c 73 " ideal model delta harmonic sigma weight residual 180.00 -139.67 -40.33 0 5.00e+00 4.00e-02 6.51e+01 dihedral pdb=" CA SER0f 72 " pdb=" C SER0f 72 " pdb=" N TYR0f 73 " pdb=" CA TYR0f 73 " ideal model delta harmonic sigma weight residual -180.00 -139.67 -40.33 0 5.00e+00 4.00e-02 6.50e+01 ... (remaining 15957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 2069 0.033 - 0.066: 1148 0.066 - 0.100: 392 0.100 - 0.133: 158 0.133 - 0.166: 97 Chirality restraints: 3864 Sorted by residual: chirality pdb=" CB ILE0k 74 " pdb=" CA ILE0k 74 " pdb=" CG1 ILE0k 74 " pdb=" CG2 ILE0k 74 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 6.90e-01 chirality pdb=" CB ILE0g 74 " pdb=" CA ILE0g 74 " pdb=" CG1 ILE0g 74 " pdb=" CG2 ILE0g 74 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 6.86e-01 chirality pdb=" CB ILE0l 74 " pdb=" CA ILE0l 74 " pdb=" CG1 ILE0l 74 " pdb=" CG2 ILE0l 74 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.16 2.00e-01 2.50e+01 6.66e-01 ... (remaining 3861 not shown) Planarity restraints: 4704 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER0i 72 " 0.014 2.00e-02 2.50e+03 2.79e-02 7.77e+00 pdb=" C SER0i 72 " -0.048 2.00e-02 2.50e+03 pdb=" O SER0i 72 " 0.019 2.00e-02 2.50e+03 pdb=" N TYR0i 73 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER0j 72 " 0.013 2.00e-02 2.50e+03 2.77e-02 7.68e+00 pdb=" C SER0j 72 " -0.048 2.00e-02 2.50e+03 pdb=" O SER0j 72 " 0.018 2.00e-02 2.50e+03 pdb=" N TYR0j 73 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER0e 72 " 0.013 2.00e-02 2.50e+03 2.77e-02 7.67e+00 pdb=" C SER0e 72 " -0.048 2.00e-02 2.50e+03 pdb=" O SER0e 72 " 0.018 2.00e-02 2.50e+03 pdb=" N TYR0e 73 " 0.016 2.00e-02 2.50e+03 ... (remaining 4701 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 6130 2.78 - 3.31: 23160 3.31 - 3.84: 43218 3.84 - 4.37: 52127 4.37 - 4.90: 88111 Nonbonded interactions: 212746 Sorted by model distance: nonbonded pdb=" OH TYR0h 107 " pdb=" O GLU0h 114 " model vdw 2.246 3.040 nonbonded pdb=" OH TYR0k 107 " pdb=" O GLU0k 114 " model vdw 2.246 3.040 nonbonded pdb=" OH TYR0g 107 " pdb=" O GLU0g 114 " model vdw 2.247 3.040 nonbonded pdb=" OH TYR0j 107 " pdb=" O GLU0j 114 " model vdw 2.247 3.040 nonbonded pdb=" OH TYR0a 107 " pdb=" O GLU0a 114 " model vdw 2.247 3.040 ... (remaining 212741 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: 0.04 Found NCS groups: ncs_group { reference = chain '0a' selection = chain '0b' selection = chain '0c' selection = chain '0d' selection = chain '0e' selection = chain '0f' selection = chain '0g' selection = chain '0h' selection = chain '0i' selection = chain '0j' selection = chain '0k' selection = chain '0l' } 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: 18.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.330 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 20.740 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5922 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 26532 Z= 0.226 Angle : 0.870 9.366 35952 Z= 0.525 Chirality : 0.051 0.166 3864 Planarity : 0.006 0.042 4704 Dihedral : 9.701 70.139 9840 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.54 % Favored : 93.46 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -4.69 (0.11), residues: 3120 helix: -3.88 (0.07), residues: 1488 sheet: -2.86 (0.42), residues: 120 loop : -2.18 (0.14), residues: 1512 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG0c 281 TYR 0.025 0.002 TYR0c 36 PHE 0.012 0.002 PHE0c 137 TRP 0.014 0.002 TRP0i 23 HIS 0.007 0.003 HIS0c 26 Details of bonding type rmsd covalent geometry : bond 0.00439 (26532) covalent geometry : angle 0.87049 (35952) hydrogen bonds : bond 0.29211 ( 1316) hydrogen bonds : angle 10.70690 ( 3804) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1399 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1399 time to evaluate : 1.057 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 9 TYR cc_start: 0.7994 (t80) cc_final: 0.7710 (t80) REVERT: 0a 14 GLU cc_start: 0.7397 (mm-30) cc_final: 0.6924 (mm-30) REVERT: 0a 16 GLN cc_start: 0.7973 (mm110) cc_final: 0.7538 (mm-40) REVERT: 0a 40 GLU cc_start: 0.4722 (tp30) cc_final: 0.3796 (tt0) REVERT: 0a 67 LYS cc_start: 0.6955 (tttt) cc_final: 0.6697 (tttp) REVERT: 0a 68 ASP cc_start: 0.5706 (t0) cc_final: 0.5111 (t0) REVERT: 0a 84 ARG cc_start: 0.6403 (mtt-85) cc_final: 0.6155 (mtt-85) REVERT: 0a 108 ASN cc_start: 0.7360 (m-40) cc_final: 0.7077 (m-40) REVERT: 0a 112 MET cc_start: 0.4595 (mmp) cc_final: 0.4209 (mtp) REVERT: 0a 117 MET cc_start: 0.3675 (mtp) cc_final: 0.3349 (mtm) REVERT: 0a 125 ASP cc_start: 0.8206 (m-30) cc_final: 0.7772 (m-30) REVERT: 0a 132 PRO cc_start: 0.8028 (Cg_exo) cc_final: 0.7718 (Cg_endo) REVERT: 0a 135 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7355 (tm-30) REVERT: 0a 137 PHE cc_start: 0.8328 (m-10) cc_final: 0.7921 (m-80) REVERT: 0a 143 GLU cc_start: 0.7719 (tp30) cc_final: 0.7470 (tp30) REVERT: 0a 146 GLU cc_start: 0.8395 (mm-30) cc_final: 0.7954 (mm-30) REVERT: 0a 170 SER cc_start: 0.8110 (m) cc_final: 0.7641 (p) REVERT: 0a 172 LYS cc_start: 0.8138 (mmtt) cc_final: 0.7929 (mmmm) REVERT: 0a 189 GLU cc_start: 0.7109 (pt0) cc_final: 0.6634 (pt0) REVERT: 0a 209 LYS cc_start: 0.8192 (mmtt) cc_final: 0.7849 (mttp) REVERT: 0a 219 ASN cc_start: 0.7083 (m-40) cc_final: 0.6704 (t0) REVERT: 0a 221 MET cc_start: 0.7681 (tpt) cc_final: 0.7465 (tpt) REVERT: 0a 247 ASP cc_start: 0.7417 (m-30) cc_final: 0.7099 (m-30) REVERT: 0a 266 GLU cc_start: 0.6782 (mm-30) cc_final: 0.6360 (mm-30) REVERT: 0a 279 LYS cc_start: 0.5609 (pttt) cc_final: 0.5209 (pttp) REVERT: 0b 14 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7481 (mm-30) REVERT: 0b 16 GLN cc_start: 0.7956 (mm110) cc_final: 0.7753 (mm-40) REVERT: 0b 18 GLN cc_start: 0.7375 (tt0) cc_final: 0.7098 (mm110) REVERT: 0b 71 ILE cc_start: 0.6021 (pt) cc_final: 0.5716 (tp) REVERT: 0b 108 ASN cc_start: 0.7282 (m-40) cc_final: 0.6999 (m-40) REVERT: 0b 112 MET cc_start: 0.4220 (mmp) cc_final: 0.3983 (ttm) REVERT: 0b 117 MET cc_start: 0.4332 (mtp) cc_final: 0.4043 (mtm) REVERT: 0b 135 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7216 (tm-30) REVERT: 0b 143 GLU cc_start: 0.7582 (tp30) cc_final: 0.7350 (tp30) REVERT: 0b 146 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7705 (mm-30) REVERT: 0b 160 LEU cc_start: 0.7877 (mt) cc_final: 0.7665 (mm) REVERT: 0b 170 SER cc_start: 0.8218 (m) cc_final: 0.7733 (p) REVERT: 0b 172 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7796 (mmmm) REVERT: 0b 175 TYR cc_start: 0.7508 (t80) cc_final: 0.7200 (t80) REVERT: 0b 189 GLU cc_start: 0.7269 (pt0) cc_final: 0.7005 (pt0) REVERT: 0b 194 ASP cc_start: 0.7485 (m-30) cc_final: 0.7219 (m-30) REVERT: 0b 196 ILE cc_start: 0.8534 (mt) cc_final: 0.8289 (tt) REVERT: 0b 209 LYS cc_start: 0.8307 (mmtt) cc_final: 0.7799 (mttm) REVERT: 0b 219 ASN cc_start: 0.6887 (m-40) cc_final: 0.6569 (t0) REVERT: 0b 262 GLU cc_start: 0.6639 (tt0) cc_final: 0.5755 (tt0) REVERT: 0b 266 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6717 (mm-30) REVERT: 0c 11 SER cc_start: 0.7249 (p) cc_final: 0.6906 (p) REVERT: 0c 14 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6997 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8118 (mm110) cc_final: 0.7265 (mm-40) REVERT: 0c 18 GLN cc_start: 0.7463 (tt0) cc_final: 0.7215 (mm110) REVERT: 0c 19 LYS cc_start: 0.7474 (mttt) cc_final: 0.7204 (ttmm) REVERT: 0c 40 GLU cc_start: 0.4633 (tp30) cc_final: 0.3707 (tt0) REVERT: 0c 42 GLU cc_start: 0.5101 (mt-10) cc_final: 0.4643 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6852 (tttt) cc_final: 0.6629 (tttm) REVERT: 0c 68 ASP cc_start: 0.5284 (t0) cc_final: 0.5050 (t0) REVERT: 0c 109 TYR cc_start: 0.5453 (m-80) cc_final: 0.4196 (m-80) REVERT: 0c 112 MET cc_start: 0.4664 (mmp) cc_final: 0.4396 (mtp) REVERT: 0c 125 ASP cc_start: 0.8456 (m-30) cc_final: 0.8180 (m-30) REVERT: 0c 135 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7464 (tm-30) REVERT: 0c 143 GLU cc_start: 0.7473 (tp30) cc_final: 0.7188 (tp30) REVERT: 0c 146 GLU cc_start: 0.8524 (mm-30) cc_final: 0.7808 (mm-30) REVERT: 0c 170 SER cc_start: 0.8257 (m) cc_final: 0.7741 (p) REVERT: 0c 172 LYS cc_start: 0.8122 (mmtt) cc_final: 0.7894 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7311 (t80) cc_final: 0.7014 (t80) REVERT: 0c 186 PHE cc_start: 0.8132 (t80) cc_final: 0.7898 (t80) REVERT: 0c 189 GLU cc_start: 0.7239 (pt0) cc_final: 0.6908 (pt0) REVERT: 0c 191 LEU cc_start: 0.8380 (tp) cc_final: 0.8100 (mt) REVERT: 0c 192 ASP cc_start: 0.7198 (m-30) cc_final: 0.6976 (m-30) REVERT: 0c 206 VAL cc_start: 0.7991 (m) cc_final: 0.7727 (p) REVERT: 0c 209 LYS cc_start: 0.8357 (mmtt) cc_final: 0.8011 (mttp) REVERT: 0c 250 ILE cc_start: 0.7631 (mt) cc_final: 0.7418 (mm) REVERT: 0c 252 SER cc_start: 0.7220 (m) cc_final: 0.6588 (p) REVERT: 0c 262 GLU cc_start: 0.6681 (tt0) cc_final: 0.5812 (tt0) REVERT: 0c 266 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6447 (mm-30) REVERT: 0c 275 ASN cc_start: 0.6695 (m-40) cc_final: 0.6464 (m-40) REVERT: 0c 279 LYS cc_start: 0.5623 (pttt) cc_final: 0.5355 (pttt) REVERT: 0d 9 TYR cc_start: 0.7992 (t80) cc_final: 0.7713 (t80) REVERT: 0d 14 GLU cc_start: 0.7402 (mm-30) cc_final: 0.6923 (mm-30) REVERT: 0d 16 GLN cc_start: 0.7913 (mm110) cc_final: 0.7465 (mm-40) REVERT: 0d 40 GLU cc_start: 0.4724 (tp30) cc_final: 0.3812 (tt0) REVERT: 0d 67 LYS cc_start: 0.6954 (tttt) cc_final: 0.6696 (tttp) REVERT: 0d 68 ASP cc_start: 0.5707 (t0) cc_final: 0.5112 (t0) REVERT: 0d 108 ASN cc_start: 0.7359 (m-40) cc_final: 0.7072 (m-40) REVERT: 0d 112 MET cc_start: 0.4601 (mmp) cc_final: 0.4205 (mtp) REVERT: 0d 117 MET cc_start: 0.3657 (mtp) cc_final: 0.3331 (mtm) REVERT: 0d 125 ASP cc_start: 0.8179 (m-30) cc_final: 0.7758 (m-30) REVERT: 0d 132 PRO cc_start: 0.8028 (Cg_exo) cc_final: 0.7716 (Cg_endo) REVERT: 0d 135 GLU cc_start: 0.7941 (tm-30) cc_final: 0.7352 (tm-30) REVERT: 0d 137 PHE cc_start: 0.8332 (m-10) cc_final: 0.7915 (m-80) REVERT: 0d 143 GLU cc_start: 0.7720 (tp30) cc_final: 0.7475 (tp30) REVERT: 0d 146 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7948 (mm-30) REVERT: 0d 170 SER cc_start: 0.8108 (m) cc_final: 0.7641 (p) REVERT: 0d 172 LYS cc_start: 0.8131 (mmtt) cc_final: 0.7917 (mmmm) REVERT: 0d 189 GLU cc_start: 0.7104 (pt0) cc_final: 0.6633 (pt0) REVERT: 0d 209 LYS cc_start: 0.8153 (mmtt) cc_final: 0.7824 (mttp) REVERT: 0d 219 ASN cc_start: 0.7081 (m-40) cc_final: 0.6710 (t0) REVERT: 0d 221 MET cc_start: 0.7682 (tpt) cc_final: 0.7396 (tpt) REVERT: 0d 247 ASP cc_start: 0.7365 (m-30) cc_final: 0.7067 (m-30) REVERT: 0d 266 GLU cc_start: 0.6779 (mm-30) cc_final: 0.6368 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5629 (pttt) cc_final: 0.5291 (pttp) REVERT: 0e 19 LYS cc_start: 0.7268 (mttt) cc_final: 0.6901 (ttmm) REVERT: 0e 40 GLU cc_start: 0.4634 (tp30) cc_final: 0.3821 (tt0) REVERT: 0e 55 LYS cc_start: 0.5291 (mtpt) cc_final: 0.5074 (mtpp) REVERT: 0e 68 ASP cc_start: 0.5327 (t0) cc_final: 0.4916 (t0) REVERT: 0e 112 MET cc_start: 0.4475 (mmp) cc_final: 0.4186 (ttm) REVERT: 0e 117 MET cc_start: 0.4351 (mtp) cc_final: 0.4059 (mtm) REVERT: 0e 125 ASP cc_start: 0.8528 (m-30) cc_final: 0.7820 (m-30) REVERT: 0e 135 GLU cc_start: 0.7763 (tm-30) cc_final: 0.7331 (tm-30) REVERT: 0e 143 GLU cc_start: 0.7611 (tp30) cc_final: 0.7367 (tp30) REVERT: 0e 146 GLU cc_start: 0.8315 (mm-30) cc_final: 0.7870 (mm-30) REVERT: 0e 170 SER cc_start: 0.8201 (m) cc_final: 0.7599 (p) REVERT: 0e 172 LYS cc_start: 0.8052 (mmtt) cc_final: 0.7739 (mmmm) REVERT: 0e 189 GLU cc_start: 0.7382 (pt0) cc_final: 0.7076 (pt0) REVERT: 0e 192 ASP cc_start: 0.7355 (m-30) cc_final: 0.7104 (m-30) REVERT: 0e 209 LYS cc_start: 0.8350 (mmtt) cc_final: 0.7972 (mttm) REVERT: 0e 219 ASN cc_start: 0.6914 (m-40) cc_final: 0.6595 (t0) REVERT: 0e 266 GLU cc_start: 0.6866 (mm-30) cc_final: 0.6471 (mm-30) REVERT: 0e 277 LYS cc_start: 0.6253 (mmtt) cc_final: 0.5919 (mmtt) REVERT: 0e 279 LYS cc_start: 0.5628 (pttt) cc_final: 0.5024 (pttt) REVERT: 0f 11 SER cc_start: 0.7325 (p) cc_final: 0.6970 (p) REVERT: 0f 14 GLU cc_start: 0.7471 (mm-30) cc_final: 0.6991 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8129 (mm110) cc_final: 0.7184 (mm-40) REVERT: 0f 18 GLN cc_start: 0.7462 (tt0) cc_final: 0.7220 (mm110) REVERT: 0f 19 LYS cc_start: 0.7480 (mttt) cc_final: 0.7259 (ttmm) REVERT: 0f 30 TYR cc_start: 0.7436 (t80) cc_final: 0.7232 (t80) REVERT: 0f 40 GLU cc_start: 0.4631 (tp30) cc_final: 0.3742 (tt0) REVERT: 0f 42 GLU cc_start: 0.5099 (mt-10) cc_final: 0.4646 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6875 (tttt) cc_final: 0.6654 (tttm) REVERT: 0f 68 ASP cc_start: 0.5279 (t0) cc_final: 0.5062 (t0) REVERT: 0f 109 TYR cc_start: 0.5549 (m-80) cc_final: 0.4270 (m-80) REVERT: 0f 112 MET cc_start: 0.4664 (mmp) cc_final: 0.4364 (mtp) REVERT: 0f 125 ASP cc_start: 0.8454 (m-30) cc_final: 0.8173 (m-30) REVERT: 0f 135 GLU cc_start: 0.7874 (tm-30) cc_final: 0.7460 (tm-30) REVERT: 0f 143 GLU cc_start: 0.7476 (tp30) cc_final: 0.7187 (tp30) REVERT: 0f 146 GLU cc_start: 0.8539 (mm-30) cc_final: 0.7920 (mm-30) REVERT: 0f 170 SER cc_start: 0.8258 (m) cc_final: 0.7742 (p) REVERT: 0f 172 LYS cc_start: 0.8126 (mmtt) cc_final: 0.7901 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7314 (t80) cc_final: 0.7038 (t80) REVERT: 0f 186 PHE cc_start: 0.8121 (t80) cc_final: 0.7866 (t80) REVERT: 0f 189 GLU cc_start: 0.7106 (pt0) cc_final: 0.6752 (pt0) REVERT: 0f 191 LEU cc_start: 0.8344 (tp) cc_final: 0.8070 (mt) REVERT: 0f 192 ASP cc_start: 0.7197 (m-30) cc_final: 0.6980 (m-30) REVERT: 0f 196 ILE cc_start: 0.8358 (mt) cc_final: 0.8154 (tt) REVERT: 0f 206 VAL cc_start: 0.7989 (m) cc_final: 0.7729 (p) REVERT: 0f 209 LYS cc_start: 0.8358 (mmtt) cc_final: 0.8010 (mttp) REVERT: 0f 250 ILE cc_start: 0.7642 (mt) cc_final: 0.7422 (mm) REVERT: 0f 252 SER cc_start: 0.7197 (m) cc_final: 0.6686 (p) REVERT: 0f 262 GLU cc_start: 0.6536 (tt0) cc_final: 0.5676 (tt0) REVERT: 0f 266 GLU cc_start: 0.6951 (mm-30) cc_final: 0.6442 (mm-30) REVERT: 0f 275 ASN cc_start: 0.6700 (m-40) cc_final: 0.6474 (m-40) REVERT: 0f 279 LYS cc_start: 0.5623 (pttt) cc_final: 0.5363 (pttt) REVERT: 0g 9 TYR cc_start: 0.7994 (t80) cc_final: 0.7711 (t80) REVERT: 0g 14 GLU cc_start: 0.7399 (mm-30) cc_final: 0.6923 (mm-30) REVERT: 0g 16 GLN cc_start: 0.7913 (mm110) cc_final: 0.7434 (mm-40) REVERT: 0g 40 GLU cc_start: 0.4587 (tp30) cc_final: 0.3724 (tt0) REVERT: 0g 42 GLU cc_start: 0.5469 (mt-10) cc_final: 0.4888 (mt-10) REVERT: 0g 67 LYS cc_start: 0.6986 (tttt) cc_final: 0.6724 (ttmm) REVERT: 0g 68 ASP cc_start: 0.5701 (t0) cc_final: 0.5109 (t0) REVERT: 0g 84 ARG cc_start: 0.6417 (mtt-85) cc_final: 0.6178 (mtt-85) REVERT: 0g 108 ASN cc_start: 0.7356 (m-40) cc_final: 0.7128 (m-40) REVERT: 0g 112 MET cc_start: 0.4694 (mmp) cc_final: 0.4318 (mtp) REVERT: 0g 117 MET cc_start: 0.3645 (mtp) cc_final: 0.3320 (mtm) REVERT: 0g 125 ASP cc_start: 0.8407 (m-30) cc_final: 0.7614 (m-30) REVERT: 0g 132 PRO cc_start: 0.8032 (Cg_exo) cc_final: 0.7723 (Cg_endo) REVERT: 0g 135 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7303 (tm-30) REVERT: 0g 137 PHE cc_start: 0.8336 (m-10) cc_final: 0.7931 (m-80) REVERT: 0g 143 GLU cc_start: 0.7679 (tp30) cc_final: 0.7424 (tp30) REVERT: 0g 146 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7967 (mm-30) REVERT: 0g 170 SER cc_start: 0.8112 (m) cc_final: 0.7643 (p) REVERT: 0g 172 LYS cc_start: 0.8139 (mmtt) cc_final: 0.7926 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7105 (pt0) cc_final: 0.6630 (pt0) REVERT: 0g 209 LYS cc_start: 0.8191 (mmtt) cc_final: 0.7848 (mttp) REVERT: 0g 219 ASN cc_start: 0.7082 (m-40) cc_final: 0.6711 (t0) REVERT: 0g 221 MET cc_start: 0.7679 (tpt) cc_final: 0.7393 (tpt) REVERT: 0g 247 ASP cc_start: 0.7340 (m-30) cc_final: 0.7041 (m-30) REVERT: 0g 266 GLU cc_start: 0.6763 (mm-30) cc_final: 0.6335 (mm-30) REVERT: 0g 279 LYS cc_start: 0.5627 (pttt) cc_final: 0.5276 (pttp) REVERT: 0h 14 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7489 (mm-30) REVERT: 0h 18 GLN cc_start: 0.7374 (tt0) cc_final: 0.7061 (mm110) REVERT: 0h 19 LYS cc_start: 0.7277 (mttt) cc_final: 0.6884 (ttmm) REVERT: 0h 68 ASP cc_start: 0.5396 (t0) cc_final: 0.5187 (t0) REVERT: 0h 71 ILE cc_start: 0.6048 (pt) cc_final: 0.5703 (tp) REVERT: 0h 84 ARG cc_start: 0.6418 (mtt-85) cc_final: 0.6164 (mtt-85) REVERT: 0h 108 ASN cc_start: 0.7289 (m-40) cc_final: 0.6987 (m-40) REVERT: 0h 112 MET cc_start: 0.4281 (mmp) cc_final: 0.4038 (mtm) REVERT: 0h 117 MET cc_start: 0.4322 (mtp) cc_final: 0.4048 (mtm) REVERT: 0h 125 ASP cc_start: 0.8342 (m-30) cc_final: 0.8131 (m-30) REVERT: 0h 135 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7228 (tm-30) REVERT: 0h 143 GLU cc_start: 0.7584 (tp30) cc_final: 0.7347 (tp30) REVERT: 0h 146 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7699 (mm-30) REVERT: 0h 170 SER cc_start: 0.8223 (m) cc_final: 0.7734 (p) REVERT: 0h 172 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7795 (mmmm) REVERT: 0h 175 TYR cc_start: 0.7512 (t80) cc_final: 0.7198 (t80) REVERT: 0h 189 GLU cc_start: 0.7271 (pt0) cc_final: 0.7005 (pt0) REVERT: 0h 194 ASP cc_start: 0.7486 (m-30) cc_final: 0.7221 (m-30) REVERT: 0h 196 ILE cc_start: 0.8534 (mt) cc_final: 0.8308 (tt) REVERT: 0h 209 LYS cc_start: 0.8290 (mmtt) cc_final: 0.7837 (mttp) REVERT: 0h 219 ASN cc_start: 0.6888 (m-40) cc_final: 0.6571 (t0) REVERT: 0h 262 GLU cc_start: 0.6648 (tt0) cc_final: 0.5767 (tt0) REVERT: 0h 266 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6708 (mm-30) REVERT: 0i 11 SER cc_start: 0.7326 (p) cc_final: 0.6971 (p) REVERT: 0i 14 GLU cc_start: 0.7469 (mm-30) cc_final: 0.6988 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8129 (mm110) cc_final: 0.7177 (mm-40) REVERT: 0i 18 GLN cc_start: 0.7460 (tt0) cc_final: 0.7220 (mm110) REVERT: 0i 19 LYS cc_start: 0.7478 (mttt) cc_final: 0.7257 (ttmm) REVERT: 0i 40 GLU cc_start: 0.4631 (tp30) cc_final: 0.3724 (tt0) REVERT: 0i 42 GLU cc_start: 0.5111 (mt-10) cc_final: 0.4653 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6853 (tttt) cc_final: 0.6633 (tttm) REVERT: 0i 68 ASP cc_start: 0.5278 (t0) cc_final: 0.5064 (t0) REVERT: 0i 109 TYR cc_start: 0.5540 (m-80) cc_final: 0.4288 (m-80) REVERT: 0i 112 MET cc_start: 0.4664 (mmp) cc_final: 0.4395 (mtp) REVERT: 0i 125 ASP cc_start: 0.8456 (m-30) cc_final: 0.8181 (m-30) REVERT: 0i 135 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7457 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7474 (tp30) cc_final: 0.7184 (tp30) REVERT: 0i 146 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7917 (mm-30) REVERT: 0i 170 SER cc_start: 0.8261 (m) cc_final: 0.7744 (p) REVERT: 0i 172 LYS cc_start: 0.8126 (mmtt) cc_final: 0.7902 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7320 (t80) cc_final: 0.7031 (t80) REVERT: 0i 186 PHE cc_start: 0.8149 (t80) cc_final: 0.7913 (t80) REVERT: 0i 189 GLU cc_start: 0.7241 (pt0) cc_final: 0.6904 (pt0) REVERT: 0i 191 LEU cc_start: 0.8370 (tp) cc_final: 0.8072 (mt) REVERT: 0i 192 ASP cc_start: 0.7202 (m-30) cc_final: 0.6978 (m-30) REVERT: 0i 206 VAL cc_start: 0.7989 (m) cc_final: 0.7730 (p) REVERT: 0i 209 LYS cc_start: 0.8358 (mmtt) cc_final: 0.8009 (mttp) REVERT: 0i 250 ILE cc_start: 0.7634 (mt) cc_final: 0.7427 (mm) REVERT: 0i 252 SER cc_start: 0.7197 (m) cc_final: 0.6686 (p) REVERT: 0i 262 GLU cc_start: 0.6606 (tt0) cc_final: 0.5734 (tt0) REVERT: 0i 266 GLU cc_start: 0.6951 (mm-30) cc_final: 0.6443 (mm-30) REVERT: 0i 275 ASN cc_start: 0.6700 (m-40) cc_final: 0.6400 (m-40) REVERT: 0i 279 LYS cc_start: 0.5625 (pttt) cc_final: 0.5357 (pttt) REVERT: 0j 9 TYR cc_start: 0.7995 (t80) cc_final: 0.7710 (t80) REVERT: 0j 14 GLU cc_start: 0.7399 (mm-30) cc_final: 0.6920 (mm-30) REVERT: 0j 16 GLN cc_start: 0.7913 (mm110) cc_final: 0.7435 (mm-40) REVERT: 0j 40 GLU cc_start: 0.4585 (tp30) cc_final: 0.3723 (tt0) REVERT: 0j 42 GLU cc_start: 0.5475 (mt-10) cc_final: 0.4864 (mt-10) REVERT: 0j 67 LYS cc_start: 0.6956 (tttt) cc_final: 0.6689 (ttmm) REVERT: 0j 68 ASP cc_start: 0.5699 (t0) cc_final: 0.5113 (t0) REVERT: 0j 84 ARG cc_start: 0.6416 (mtt-85) cc_final: 0.6172 (mtt-85) REVERT: 0j 108 ASN cc_start: 0.7359 (m-40) cc_final: 0.7078 (m-40) REVERT: 0j 112 MET cc_start: 0.4715 (mmp) cc_final: 0.4336 (mtp) REVERT: 0j 117 MET cc_start: 0.3675 (mtp) cc_final: 0.3344 (mtm) REVERT: 0j 125 ASP cc_start: 0.8402 (m-30) cc_final: 0.7573 (m-30) REVERT: 0j 132 PRO cc_start: 0.8030 (Cg_exo) cc_final: 0.7718 (Cg_endo) REVERT: 0j 135 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7365 (tm-30) REVERT: 0j 137 PHE cc_start: 0.8348 (m-10) cc_final: 0.7940 (m-80) REVERT: 0j 143 GLU cc_start: 0.7680 (tp30) cc_final: 0.7424 (tp30) REVERT: 0j 146 GLU cc_start: 0.8395 (mm-30) cc_final: 0.7966 (mm-30) REVERT: 0j 170 SER cc_start: 0.8115 (m) cc_final: 0.7646 (p) REVERT: 0j 172 LYS cc_start: 0.8141 (mmtt) cc_final: 0.7929 (mmmm) REVERT: 0j 189 GLU cc_start: 0.7109 (pt0) cc_final: 0.6630 (pt0) REVERT: 0j 209 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7852 (mttp) REVERT: 0j 219 ASN cc_start: 0.7080 (m-40) cc_final: 0.6711 (t0) REVERT: 0j 221 MET cc_start: 0.7678 (tpt) cc_final: 0.7391 (tpt) REVERT: 0j 247 ASP cc_start: 0.7332 (m-30) cc_final: 0.7026 (m-30) REVERT: 0j 266 GLU cc_start: 0.6764 (mm-30) cc_final: 0.6344 (mm-30) REVERT: 0j 279 LYS cc_start: 0.5623 (pttt) cc_final: 0.5266 (pttp) REVERT: 0k 14 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7481 (mm-30) REVERT: 0k 18 GLN cc_start: 0.7375 (tt0) cc_final: 0.7101 (mm110) REVERT: 0k 55 LYS cc_start: 0.5274 (mtpt) cc_final: 0.5063 (mtpp) REVERT: 0k 71 ILE cc_start: 0.6024 (pt) cc_final: 0.5718 (tp) REVERT: 0k 84 ARG cc_start: 0.6416 (mtt-85) cc_final: 0.6198 (mtt-85) REVERT: 0k 108 ASN cc_start: 0.7273 (m-40) cc_final: 0.7003 (m-40) REVERT: 0k 112 MET cc_start: 0.4288 (mmp) cc_final: 0.4045 (ttm) REVERT: 0k 117 MET cc_start: 0.4335 (mtp) cc_final: 0.4038 (mtm) REVERT: 0k 125 ASP cc_start: 0.8340 (m-30) cc_final: 0.8140 (m-30) REVERT: 0k 135 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7215 (tm-30) REVERT: 0k 143 GLU cc_start: 0.7583 (tp30) cc_final: 0.7342 (tp30) REVERT: 0k 146 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7777 (mm-30) REVERT: 0k 170 SER cc_start: 0.8223 (m) cc_final: 0.7735 (p) REVERT: 0k 172 LYS cc_start: 0.8034 (mmtt) cc_final: 0.7796 (mmmm) REVERT: 0k 175 TYR cc_start: 0.7500 (t80) cc_final: 0.7202 (t80) REVERT: 0k 189 GLU cc_start: 0.7271 (pt0) cc_final: 0.7004 (pt0) REVERT: 0k 194 ASP cc_start: 0.7489 (m-30) cc_final: 0.7212 (m-30) REVERT: 0k 196 ILE cc_start: 0.8530 (mt) cc_final: 0.8311 (tt) REVERT: 0k 209 LYS cc_start: 0.8308 (mmtt) cc_final: 0.7800 (mttm) REVERT: 0k 219 ASN cc_start: 0.6887 (m-40) cc_final: 0.6571 (t0) REVERT: 0k 262 GLU cc_start: 0.6644 (tt0) cc_final: 0.5766 (tt0) REVERT: 0k 266 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6711 (mm-30) REVERT: 0l 14 GLU cc_start: 0.7470 (mm-30) cc_final: 0.6909 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8128 (mm110) cc_final: 0.7190 (mm-40) REVERT: 0l 18 GLN cc_start: 0.7462 (tt0) cc_final: 0.7219 (mm110) REVERT: 0l 19 LYS cc_start: 0.7473 (mttt) cc_final: 0.7247 (ttmm) REVERT: 0l 40 GLU cc_start: 0.4628 (tp30) cc_final: 0.3708 (tt0) REVERT: 0l 42 GLU cc_start: 0.5109 (mt-10) cc_final: 0.4648 (mt-10) REVERT: 0l 67 LYS cc_start: 0.6855 (tttt) cc_final: 0.6631 (tttm) REVERT: 0l 68 ASP cc_start: 0.5278 (t0) cc_final: 0.5048 (t0) REVERT: 0l 109 TYR cc_start: 0.5443 (m-80) cc_final: 0.4193 (m-80) REVERT: 0l 112 MET cc_start: 0.4663 (mmp) cc_final: 0.4397 (mtp) REVERT: 0l 135 GLU cc_start: 0.7880 (tm-30) cc_final: 0.7459 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7475 (tp30) cc_final: 0.7197 (tp30) REVERT: 0l 146 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7928 (mm-30) REVERT: 0l 170 SER cc_start: 0.8260 (m) cc_final: 0.7743 (p) REVERT: 0l 172 LYS cc_start: 0.8125 (mmtt) cc_final: 0.7900 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7317 (t80) cc_final: 0.7024 (t80) REVERT: 0l 186 PHE cc_start: 0.8129 (t80) cc_final: 0.7895 (t80) REVERT: 0l 189 GLU cc_start: 0.7243 (pt0) cc_final: 0.6903 (pt0) REVERT: 0l 191 LEU cc_start: 0.8375 (tp) cc_final: 0.8095 (mt) REVERT: 0l 192 ASP cc_start: 0.7200 (m-30) cc_final: 0.6778 (m-30) REVERT: 0l 206 VAL cc_start: 0.7993 (m) cc_final: 0.7728 (p) REVERT: 0l 209 LYS cc_start: 0.8358 (mmtt) cc_final: 0.8012 (mttp) REVERT: 0l 250 ILE cc_start: 0.7630 (mt) cc_final: 0.7415 (mm) REVERT: 0l 262 GLU cc_start: 0.6604 (tt0) cc_final: 0.5759 (tt0) REVERT: 0l 266 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6453 (mm-30) REVERT: 0l 275 ASN cc_start: 0.6696 (m-40) cc_final: 0.6396 (m-40) REVERT: 0l 279 LYS cc_start: 0.5624 (pttt) cc_final: 0.5364 (pttt) outliers start: 0 outliers final: 0 residues processed: 1399 average time/residue: 0.1828 time to fit residues: 389.4134 Evaluate side-chains 1016 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1016 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 197 optimal weight: 0.9980 chunk 215 optimal weight: 0.1980 chunk 20 optimal weight: 0.9980 chunk 132 optimal weight: 0.0970 chunk 261 optimal weight: 0.0980 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 0.6980 chunk 155 optimal weight: 0.6980 chunk 244 optimal weight: 0.6980 chunk 183 optimal weight: 0.6980 chunk 298 optimal weight: 0.7980 overall best weight: 0.3578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 77 ASN 0a 89 GLN 0a 124 ASN ** 0a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 153 ASN ** 0a 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 59 GLN 0b 89 GLN 0b 152 GLN 0b 155 GLN 0b 211 ASN 0b 249 GLN 0c 108 ASN 0c 152 GLN 0c 155 GLN 0c 211 ASN ** 0c 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 77 ASN 0d 89 GLN 0d 124 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 153 ASN ** 0d 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 59 GLN 0e 152 GLN 0e 155 GLN 0e 211 ASN 0e 249 GLN 0f 108 ASN 0f 152 GLN 0f 155 GLN ** 0f 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 77 ASN 0g 89 GLN 0g 124 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 153 ASN ** 0g 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 89 GLN 0h 152 GLN 0h 155 GLN 0h 211 ASN 0h 249 GLN 0i 108 ASN 0i 152 GLN 0i 155 GLN 0i 211 ASN ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 77 ASN 0j 89 GLN 0j 124 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 153 ASN ** 0j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 59 GLN 0k 89 GLN 0k 152 GLN 0k 155 GLN 0k 211 ASN 0k 249 GLN 0l 108 ASN 0l 152 GLN 0l 155 GLN 0l 211 ASN 0l 249 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.122806 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.110716 restraints weight = 44965.727| |-----------------------------------------------------------------------------| r_work (start): 0.3463 rms_B_bonded: 2.38 r_work: 0.3331 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work (final): 0.3331 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7688 moved from start: 0.3665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 26532 Z= 0.202 Angle : 0.673 6.318 35952 Z= 0.372 Chirality : 0.047 0.162 3864 Planarity : 0.006 0.045 4704 Dihedral : 6.005 41.191 3468 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.07 % Favored : 95.83 % Rotamer: Outliers : 1.84 % Allowed : 11.76 % Favored : 86.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -1.95 (0.14), residues: 3120 helix: -0.78 (0.12), residues: 1488 sheet: -2.97 (0.27), residues: 216 loop : -1.46 (0.15), residues: 1416 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG0d 281 TYR 0.018 0.003 TYR0c 205 PHE 0.024 0.002 PHE0a 52 TRP 0.010 0.001 TRP0g 23 HIS 0.005 0.001 HIS0i 26 Details of bonding type rmsd covalent geometry : bond 0.00433 (26532) covalent geometry : angle 0.67335 (35952) hydrogen bonds : bond 0.06320 ( 1316) hydrogen bonds : angle 5.72572 ( 3804) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1174 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 1122 time to evaluate : 1.017 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7219 (mm-30) REVERT: 0a 40 GLU cc_start: 0.7341 (tp30) cc_final: 0.6925 (tt0) REVERT: 0a 54 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7551 (mm-30) REVERT: 0a 105 LYS cc_start: 0.8462 (mttt) cc_final: 0.8000 (tttt) REVERT: 0a 135 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7492 (tm-30) REVERT: 0a 143 GLU cc_start: 0.7796 (tp30) cc_final: 0.7567 (tp30) REVERT: 0a 146 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7856 (mm-30) REVERT: 0a 170 SER cc_start: 0.8498 (m) cc_final: 0.7937 (p) REVERT: 0a 172 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8202 (mmmm) REVERT: 0a 189 GLU cc_start: 0.7518 (pt0) cc_final: 0.7144 (pt0) REVERT: 0a 209 LYS cc_start: 0.8685 (mmtt) cc_final: 0.8247 (mttp) REVERT: 0a 248 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7250 (mm-30) REVERT: 0a 255 THR cc_start: 0.8761 (m) cc_final: 0.7946 (p) REVERT: 0a 261 ARG cc_start: 0.8516 (mpt180) cc_final: 0.8190 (mmt-90) REVERT: 0a 262 GLU cc_start: 0.7920 (tt0) cc_final: 0.7533 (tt0) REVERT: 0a 266 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7681 (mm-30) REVERT: 0a 279 LYS cc_start: 0.8607 (pttt) cc_final: 0.8250 (pttt) REVERT: 0b 40 GLU cc_start: 0.7322 (tp30) cc_final: 0.6978 (tt0) REVERT: 0b 67 LYS cc_start: 0.8181 (tttt) cc_final: 0.7967 (ttmm) REVERT: 0b 135 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7526 (tm-30) REVERT: 0b 140 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7333 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7718 (tp30) cc_final: 0.7384 (tp30) REVERT: 0b 146 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7727 (mm-30) REVERT: 0b 160 LEU cc_start: 0.8243 (mt) cc_final: 0.8043 (mt) REVERT: 0b 170 SER cc_start: 0.8543 (m) cc_final: 0.8050 (p) REVERT: 0b 172 LYS cc_start: 0.8467 (mmtt) cc_final: 0.8158 (mmmm) REVERT: 0b 189 GLU cc_start: 0.7554 (pt0) cc_final: 0.7345 (pt0) REVERT: 0b 196 ILE cc_start: 0.8656 (mt) cc_final: 0.8390 (tt) REVERT: 0b 209 LYS cc_start: 0.8740 (mmtt) cc_final: 0.8436 (mttm) REVERT: 0b 262 GLU cc_start: 0.7864 (tt0) cc_final: 0.7314 (tt0) REVERT: 0b 266 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7759 (mm-30) REVERT: 0c 19 LYS cc_start: 0.8240 (mttt) cc_final: 0.7965 (ttmm) REVERT: 0c 42 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7171 (mt-10) REVERT: 0c 68 ASP cc_start: 0.7622 (t0) cc_final: 0.7418 (t0) REVERT: 0c 83 GLN cc_start: 0.6728 (tp40) cc_final: 0.6265 (tp-100) REVERT: 0c 89 GLN cc_start: 0.7793 (mm-40) cc_final: 0.7461 (mm110) REVERT: 0c 91 THR cc_start: 0.8875 (t) cc_final: 0.8636 (p) REVERT: 0c 117 MET cc_start: 0.8007 (mtm) cc_final: 0.7683 (mtt) REVERT: 0c 135 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7608 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7468 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7632 (tp30) cc_final: 0.7203 (tp30) REVERT: 0c 146 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7764 (mm-30) REVERT: 0c 157 THR cc_start: 0.8922 (p) cc_final: 0.8504 (t) REVERT: 0c 162 ARG cc_start: 0.8058 (mtt-85) cc_final: 0.7769 (mtt-85) REVERT: 0c 170 SER cc_start: 0.8597 (m) cc_final: 0.8060 (p) REVERT: 0c 172 LYS cc_start: 0.8627 (mmtt) cc_final: 0.8227 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8149 (t80) cc_final: 0.7799 (t80) REVERT: 0c 189 GLU cc_start: 0.7632 (pt0) cc_final: 0.7372 (pt0) REVERT: 0c 191 LEU cc_start: 0.8552 (tp) cc_final: 0.8017 (mt) REVERT: 0c 192 ASP cc_start: 0.7503 (m-30) cc_final: 0.7116 (m-30) REVERT: 0c 199 PHE cc_start: 0.8719 (t80) cc_final: 0.8492 (t80) REVERT: 0c 209 LYS cc_start: 0.8759 (mmtt) cc_final: 0.8410 (mttp) REVERT: 0c 262 GLU cc_start: 0.7858 (tt0) cc_final: 0.7377 (tt0) REVERT: 0c 266 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7645 (mm-30) REVERT: 0d 14 GLU cc_start: 0.7546 (mm-30) cc_final: 0.7236 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7973 (mm110) cc_final: 0.7772 (mp10) REVERT: 0d 40 GLU cc_start: 0.7341 (tp30) cc_final: 0.6872 (tt0) REVERT: 0d 54 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7518 (mm-30) REVERT: 0d 105 LYS cc_start: 0.8485 (mttt) cc_final: 0.8016 (tttt) REVERT: 0d 135 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7478 (tm-30) REVERT: 0d 143 GLU cc_start: 0.7805 (tp30) cc_final: 0.7579 (tp30) REVERT: 0d 146 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7861 (mm-30) REVERT: 0d 170 SER cc_start: 0.8494 (m) cc_final: 0.7931 (p) REVERT: 0d 172 LYS cc_start: 0.8516 (mmtt) cc_final: 0.8304 (mmmm) REVERT: 0d 189 GLU cc_start: 0.7634 (pt0) cc_final: 0.7241 (pt0) REVERT: 0d 209 LYS cc_start: 0.8677 (mmtt) cc_final: 0.8254 (mttp) REVERT: 0d 217 VAL cc_start: 0.8754 (t) cc_final: 0.8534 (t) REVERT: 0d 219 ASN cc_start: 0.7691 (m-40) cc_final: 0.7484 (t0) REVERT: 0d 248 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7226 (mm-30) REVERT: 0d 261 ARG cc_start: 0.8510 (mpt180) cc_final: 0.8198 (mmt-90) REVERT: 0d 262 GLU cc_start: 0.7867 (tt0) cc_final: 0.7547 (tt0) REVERT: 0d 266 GLU cc_start: 0.8390 (mm-30) cc_final: 0.7701 (mm-30) REVERT: 0d 277 LYS cc_start: 0.8427 (mmtt) cc_final: 0.8193 (tppt) REVERT: 0d 279 LYS cc_start: 0.8620 (pttt) cc_final: 0.8326 (pttt) REVERT: 0e 40 GLU cc_start: 0.7405 (tp30) cc_final: 0.7052 (tt0) REVERT: 0e 125 ASP cc_start: 0.7390 (m-30) cc_final: 0.7124 (m-30) REVERT: 0e 135 GLU cc_start: 0.8146 (tm-30) cc_final: 0.7594 (tm-30) REVERT: 0e 143 GLU cc_start: 0.7742 (tp30) cc_final: 0.7415 (tp30) REVERT: 0e 146 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7764 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8357 (mm) cc_final: 0.7978 (mt) REVERT: 0e 170 SER cc_start: 0.8657 (m) cc_final: 0.8125 (p) REVERT: 0e 172 LYS cc_start: 0.8496 (mmtt) cc_final: 0.8183 (mmmm) REVERT: 0e 209 LYS cc_start: 0.8760 (mmtt) cc_final: 0.8532 (mttm) REVERT: 0e 266 GLU cc_start: 0.8284 (mm-30) cc_final: 0.7604 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8500 (pttt) cc_final: 0.8231 (ptmm) REVERT: 0f 19 LYS cc_start: 0.8242 (mttt) cc_final: 0.7967 (ttmm) REVERT: 0f 42 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7179 (mt-10) REVERT: 0f 68 ASP cc_start: 0.7610 (t0) cc_final: 0.7399 (t0) REVERT: 0f 83 GLN cc_start: 0.6734 (tp40) cc_final: 0.6282 (tp-100) REVERT: 0f 89 GLN cc_start: 0.7762 (mm-40) cc_final: 0.7445 (mm110) REVERT: 0f 91 THR cc_start: 0.8858 (t) cc_final: 0.8616 (p) REVERT: 0f 117 MET cc_start: 0.8057 (mtm) cc_final: 0.7796 (mtt) REVERT: 0f 135 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7626 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7465 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7655 (tp30) cc_final: 0.7196 (tp30) REVERT: 0f 146 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7754 (mm-30) REVERT: 0f 157 THR cc_start: 0.8880 (p) cc_final: 0.8479 (t) REVERT: 0f 162 ARG cc_start: 0.8057 (mtt-85) cc_final: 0.7774 (mtt-85) REVERT: 0f 170 SER cc_start: 0.8608 (m) cc_final: 0.8070 (p) REVERT: 0f 172 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8239 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8165 (t80) cc_final: 0.7818 (t80) REVERT: 0f 189 GLU cc_start: 0.7540 (pt0) cc_final: 0.7265 (pt0) REVERT: 0f 191 LEU cc_start: 0.8538 (tp) cc_final: 0.7980 (mt) REVERT: 0f 192 ASP cc_start: 0.7508 (m-30) cc_final: 0.7132 (m-30) REVERT: 0f 196 ILE cc_start: 0.8699 (mt) cc_final: 0.8433 (tt) REVERT: 0f 199 PHE cc_start: 0.8722 (t80) cc_final: 0.8492 (t80) REVERT: 0f 209 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8373 (mttp) REVERT: 0f 262 GLU cc_start: 0.7815 (tt0) cc_final: 0.7345 (tt0) REVERT: 0f 266 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7640 (mm-30) REVERT: 0g 14 GLU cc_start: 0.7525 (mm-30) cc_final: 0.7220 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7944 (mm110) cc_final: 0.7741 (mp10) REVERT: 0g 40 GLU cc_start: 0.7339 (tp30) cc_final: 0.6859 (tt0) REVERT: 0g 105 LYS cc_start: 0.8482 (mttt) cc_final: 0.7986 (tttt) REVERT: 0g 135 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7462 (tm-30) REVERT: 0g 143 GLU cc_start: 0.7805 (tp30) cc_final: 0.7588 (tp30) REVERT: 0g 146 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7874 (mm-30) REVERT: 0g 170 SER cc_start: 0.8500 (m) cc_final: 0.7935 (p) REVERT: 0g 172 LYS cc_start: 0.8484 (mmtt) cc_final: 0.8164 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7595 (pt0) cc_final: 0.7206 (pt0) REVERT: 0g 209 LYS cc_start: 0.8698 (mmtt) cc_final: 0.8255 (mttp) REVERT: 0g 217 VAL cc_start: 0.8743 (t) cc_final: 0.8518 (t) REVERT: 0g 219 ASN cc_start: 0.7667 (m-40) cc_final: 0.7465 (t0) REVERT: 0g 248 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7253 (mm-30) REVERT: 0g 255 THR cc_start: 0.8767 (m) cc_final: 0.7949 (p) REVERT: 0g 262 GLU cc_start: 0.7892 (tt0) cc_final: 0.7600 (tt0) REVERT: 0g 266 GLU cc_start: 0.8389 (mm-30) cc_final: 0.7689 (mm-30) REVERT: 0g 279 LYS cc_start: 0.8624 (pttt) cc_final: 0.8321 (pttt) REVERT: 0h 40 GLU cc_start: 0.7423 (tp30) cc_final: 0.7061 (tt0) REVERT: 0h 135 GLU cc_start: 0.8061 (tm-30) cc_final: 0.7503 (tm-30) REVERT: 0h 140 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7339 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7713 (tp30) cc_final: 0.7373 (tp30) REVERT: 0h 146 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7650 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8341 (mm) cc_final: 0.7961 (mt) REVERT: 0h 170 SER cc_start: 0.8555 (m) cc_final: 0.8019 (p) REVERT: 0h 172 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8114 (mmmm) REVERT: 0h 189 GLU cc_start: 0.7561 (pt0) cc_final: 0.7341 (pt0) REVERT: 0h 196 ILE cc_start: 0.8651 (mt) cc_final: 0.8386 (tt) REVERT: 0h 209 LYS cc_start: 0.8763 (mmtt) cc_final: 0.8223 (mttm) REVERT: 0h 219 ASN cc_start: 0.7660 (m-40) cc_final: 0.7287 (t0) REVERT: 0h 262 GLU cc_start: 0.7796 (tt0) cc_final: 0.7225 (tt0) REVERT: 0h 266 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7810 (mm-30) REVERT: 0h 277 LYS cc_start: 0.8137 (mmpt) cc_final: 0.7665 (mmpt) REVERT: 0i 19 LYS cc_start: 0.8250 (mttt) cc_final: 0.7974 (ttmm) REVERT: 0i 42 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7267 (mt-10) REVERT: 0i 68 ASP cc_start: 0.7601 (t0) cc_final: 0.7394 (t0) REVERT: 0i 83 GLN cc_start: 0.6716 (tp40) cc_final: 0.6272 (tp-100) REVERT: 0i 89 GLN cc_start: 0.7779 (mm-40) cc_final: 0.7451 (mm110) REVERT: 0i 91 THR cc_start: 0.8857 (t) cc_final: 0.8622 (p) REVERT: 0i 117 MET cc_start: 0.8031 (mtm) cc_final: 0.7715 (mtt) REVERT: 0i 135 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7718 (tm-30) REVERT: 0i 140 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7578 (mm-30) REVERT: 0i 143 GLU cc_start: 0.7579 (tp30) cc_final: 0.7164 (tp30) REVERT: 0i 146 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7739 (mm-30) REVERT: 0i 157 THR cc_start: 0.8916 (p) cc_final: 0.8504 (t) REVERT: 0i 162 ARG cc_start: 0.8085 (mtt-85) cc_final: 0.7793 (mtt-85) REVERT: 0i 170 SER cc_start: 0.8586 (m) cc_final: 0.8048 (p) REVERT: 0i 172 LYS cc_start: 0.8642 (mmtt) cc_final: 0.8246 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8180 (t80) cc_final: 0.7826 (t80) REVERT: 0i 189 GLU cc_start: 0.7615 (pt0) cc_final: 0.7342 (pt0) REVERT: 0i 191 LEU cc_start: 0.8540 (tp) cc_final: 0.8014 (mt) REVERT: 0i 192 ASP cc_start: 0.7482 (m-30) cc_final: 0.7107 (m-30) REVERT: 0i 199 PHE cc_start: 0.8717 (t80) cc_final: 0.8493 (t80) REVERT: 0i 209 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8417 (mttp) REVERT: 0i 266 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7669 (mm-30) REVERT: 0j 14 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7202 (mm-30) REVERT: 0j 18 GLN cc_start: 0.7967 (mm110) cc_final: 0.7766 (mp10) REVERT: 0j 40 GLU cc_start: 0.7331 (tp30) cc_final: 0.6837 (tt0) REVERT: 0j 54 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7537 (mm-30) REVERT: 0j 105 LYS cc_start: 0.8460 (mttt) cc_final: 0.7993 (tttt) REVERT: 0j 135 GLU cc_start: 0.8025 (tm-30) cc_final: 0.7476 (tm-30) REVERT: 0j 143 GLU cc_start: 0.7778 (tp30) cc_final: 0.7548 (tp30) REVERT: 0j 146 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7815 (mm-30) REVERT: 0j 170 SER cc_start: 0.8494 (m) cc_final: 0.7932 (p) REVERT: 0j 172 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8150 (mmmm) REVERT: 0j 189 GLU cc_start: 0.7580 (pt0) cc_final: 0.7195 (pt0) REVERT: 0j 209 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8253 (mttp) REVERT: 0j 217 VAL cc_start: 0.8742 (t) cc_final: 0.8524 (t) REVERT: 0j 248 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7259 (mm-30) REVERT: 0j 255 THR cc_start: 0.8772 (m) cc_final: 0.7954 (p) REVERT: 0j 261 ARG cc_start: 0.8517 (mpt180) cc_final: 0.8216 (mmt-90) REVERT: 0j 262 GLU cc_start: 0.7872 (tt0) cc_final: 0.7572 (tt0) REVERT: 0j 266 GLU cc_start: 0.8382 (mm-30) cc_final: 0.7685 (mm-30) REVERT: 0j 277 LYS cc_start: 0.8351 (mmtt) cc_final: 0.8146 (tppt) REVERT: 0j 279 LYS cc_start: 0.8611 (pttt) cc_final: 0.8303 (pttt) REVERT: 0k 40 GLU cc_start: 0.7334 (tp30) cc_final: 0.7002 (tt0) REVERT: 0k 135 GLU cc_start: 0.8107 (tm-30) cc_final: 0.7526 (tm-30) REVERT: 0k 140 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7354 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7726 (tp30) cc_final: 0.7393 (tp30) REVERT: 0k 146 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7697 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8335 (mm) cc_final: 0.7958 (mt) REVERT: 0k 170 SER cc_start: 0.8550 (m) cc_final: 0.8011 (p) REVERT: 0k 172 LYS cc_start: 0.8522 (mmtt) cc_final: 0.8174 (mmmm) REVERT: 0k 189 GLU cc_start: 0.7540 (pt0) cc_final: 0.7337 (pt0) REVERT: 0k 196 ILE cc_start: 0.8647 (mt) cc_final: 0.8378 (tt) REVERT: 0k 209 LYS cc_start: 0.8761 (mmtt) cc_final: 0.8458 (mttm) REVERT: 0k 262 GLU cc_start: 0.7820 (tt0) cc_final: 0.7301 (tt0) REVERT: 0k 266 GLU cc_start: 0.8350 (mm-30) cc_final: 0.7771 (mm-30) REVERT: 0l 19 LYS cc_start: 0.8217 (mttt) cc_final: 0.7939 (ttmm) REVERT: 0l 42 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7200 (mt-10) REVERT: 0l 68 ASP cc_start: 0.7594 (t0) cc_final: 0.7392 (t0) REVERT: 0l 83 GLN cc_start: 0.6734 (tp40) cc_final: 0.6418 (tp-100) REVERT: 0l 85 ASP cc_start: 0.6615 (p0) cc_final: 0.6022 (p0) REVERT: 0l 89 GLN cc_start: 0.7797 (mm-40) cc_final: 0.7435 (mm110) REVERT: 0l 91 THR cc_start: 0.8864 (t) cc_final: 0.8641 (p) REVERT: 0l 117 MET cc_start: 0.8010 (mtm) cc_final: 0.7689 (mtt) REVERT: 0l 135 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7712 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7444 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7711 (tp30) cc_final: 0.7269 (tp30) REVERT: 0l 146 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7713 (mm-30) REVERT: 0l 157 THR cc_start: 0.8923 (p) cc_final: 0.8501 (t) REVERT: 0l 170 SER cc_start: 0.8599 (m) cc_final: 0.8064 (p) REVERT: 0l 172 LYS cc_start: 0.8619 (mmtt) cc_final: 0.8215 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8161 (t80) cc_final: 0.7808 (t80) REVERT: 0l 189 GLU cc_start: 0.7626 (pt0) cc_final: 0.7354 (pt0) REVERT: 0l 191 LEU cc_start: 0.8523 (tp) cc_final: 0.7994 (mt) REVERT: 0l 199 PHE cc_start: 0.8712 (t80) cc_final: 0.8473 (t80) REVERT: 0l 209 LYS cc_start: 0.8738 (mmtt) cc_final: 0.8409 (mttp) REVERT: 0l 262 GLU cc_start: 0.7739 (tt0) cc_final: 0.7449 (tt0) REVERT: 0l 266 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7646 (mm-30) outliers start: 52 outliers final: 32 residues processed: 1148 average time/residue: 0.2005 time to fit residues: 341.6055 Evaluate side-chains 1079 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 1047 time to evaluate : 0.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 124 ASN Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 253 SER Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 124 ASN Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 253 SER Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 124 ASN Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 253 SER Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 124 ASN Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 249 GLN Chi-restraints excluded: chain 0l residue 253 SER Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 215 optimal weight: 0.9980 chunk 69 optimal weight: 0.2980 chunk 167 optimal weight: 0.4980 chunk 228 optimal weight: 0.7980 chunk 242 optimal weight: 0.7980 chunk 130 optimal weight: 1.9990 chunk 304 optimal weight: 0.9990 chunk 97 optimal weight: 0.2980 chunk 47 optimal weight: 0.2980 chunk 65 optimal weight: 0.5980 chunk 27 optimal weight: 0.6980 overall best weight: 0.3980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0a 152 GLN 0a 153 ASN 0c 124 ASN 0c 153 ASN ** 0c 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 124 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 153 ASN 0f 124 ASN 0f 152 GLN 0f 153 ASN 0g 124 ASN 0g 152 GLN 0g 153 ASN 0i 124 ASN 0i 153 ASN 0j 124 ASN 0j 152 GLN 0j 153 ASN 0l 124 ASN 0l 152 GLN 0l 153 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.119231 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.106985 restraints weight = 45444.633| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 2.48 r_work: 0.3262 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.3262 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7760 moved from start: 0.4662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 26532 Z= 0.203 Angle : 0.641 7.001 35952 Z= 0.345 Chirality : 0.047 0.162 3864 Planarity : 0.004 0.042 4704 Dihedral : 5.771 41.737 3468 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.81 % Favored : 96.09 % Rotamer: Outliers : 2.44 % Allowed : 15.89 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -0.94 (0.15), residues: 3120 helix: 0.35 (0.13), residues: 1488 sheet: -2.53 (0.26), residues: 324 loop : -1.14 (0.16), residues: 1308 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG0d 281 TYR 0.024 0.002 TYR0i 205 PHE 0.017 0.002 PHE0j 52 TRP 0.011 0.001 TRP0h 23 HIS 0.004 0.001 HIS0a 26 Details of bonding type rmsd covalent geometry : bond 0.00428 (26532) covalent geometry : angle 0.64146 (35952) hydrogen bonds : bond 0.05403 ( 1316) hydrogen bonds : angle 5.23425 ( 3804) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1107 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 1038 time to evaluate : 1.008 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 18 GLN cc_start: 0.7874 (mp10) cc_final: 0.7644 (mp10) REVERT: 0a 40 GLU cc_start: 0.7640 (tp30) cc_final: 0.7299 (tt0) REVERT: 0a 67 LYS cc_start: 0.8367 (tttp) cc_final: 0.8045 (ttmm) REVERT: 0a 133 THR cc_start: 0.8619 (p) cc_final: 0.8251 (t) REVERT: 0a 135 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7441 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7811 (mm-30) REVERT: 0a 170 SER cc_start: 0.8493 (m) cc_final: 0.7933 (p) REVERT: 0a 172 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8172 (mmmm) REVERT: 0a 189 GLU cc_start: 0.7695 (pt0) cc_final: 0.7219 (pt0) REVERT: 0a 209 LYS cc_start: 0.8657 (mmtt) cc_final: 0.8266 (mttp) REVERT: 0a 219 ASN cc_start: 0.7806 (m-40) cc_final: 0.7531 (t0) REVERT: 0a 248 GLU cc_start: 0.7701 (mm-30) cc_final: 0.6798 (mm-30) REVERT: 0a 262 GLU cc_start: 0.8126 (tt0) cc_final: 0.7845 (tt0) REVERT: 0a 266 GLU cc_start: 0.8456 (mm-30) cc_final: 0.7901 (mm-30) REVERT: 0a 279 LYS cc_start: 0.8627 (pttt) cc_final: 0.8276 (pttt) REVERT: 0b 40 GLU cc_start: 0.7655 (tp30) cc_final: 0.7269 (tt0) REVERT: 0b 117 MET cc_start: 0.8006 (mtm) cc_final: 0.7598 (mtt) REVERT: 0b 140 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7367 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7674 (tp30) cc_final: 0.7390 (tp30) REVERT: 0b 146 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7729 (mm-30) REVERT: 0b 170 SER cc_start: 0.8573 (m) cc_final: 0.8079 (p) REVERT: 0b 172 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8025 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8712 (mt) cc_final: 0.8406 (tt) REVERT: 0b 209 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8488 (mttm) REVERT: 0b 255 THR cc_start: 0.8530 (m) cc_final: 0.7952 (p) REVERT: 0b 262 GLU cc_start: 0.8007 (tt0) cc_final: 0.7700 (tt0) REVERT: 0b 266 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7697 (mm-30) REVERT: 0b 270 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7303 (mt-10) REVERT: 0b 282 TYR cc_start: 0.6563 (p90) cc_final: 0.6145 (p90) REVERT: 0c 18 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7706 (mm-40) REVERT: 0c 19 LYS cc_start: 0.8240 (mttt) cc_final: 0.7889 (ttmm) REVERT: 0c 42 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7221 (mt-10) REVERT: 0c 67 LYS cc_start: 0.8319 (ttmm) cc_final: 0.7833 (ttmm) REVERT: 0c 68 ASP cc_start: 0.7710 (t0) cc_final: 0.7459 (t0) REVERT: 0c 83 GLN cc_start: 0.6740 (tp40) cc_final: 0.6478 (tp-100) REVERT: 0c 89 GLN cc_start: 0.7736 (mm-40) cc_final: 0.7529 (mm110) REVERT: 0c 105 LYS cc_start: 0.8653 (tttt) cc_final: 0.8329 (tttt) REVERT: 0c 117 MET cc_start: 0.8158 (mtm) cc_final: 0.7868 (mtt) REVERT: 0c 133 THR cc_start: 0.8536 (p) cc_final: 0.8236 (t) REVERT: 0c 140 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7438 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7719 (tp30) cc_final: 0.7180 (tp30) REVERT: 0c 146 GLU cc_start: 0.8283 (mm-30) cc_final: 0.7813 (mm-30) REVERT: 0c 157 THR cc_start: 0.8950 (p) cc_final: 0.8538 (t) REVERT: 0c 162 ARG cc_start: 0.7901 (mtt-85) cc_final: 0.7495 (mtt-85) REVERT: 0c 170 SER cc_start: 0.8597 (m) cc_final: 0.8051 (p) REVERT: 0c 172 LYS cc_start: 0.8670 (mmtt) cc_final: 0.8257 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8212 (t80) cc_final: 0.7854 (t80) REVERT: 0c 189 GLU cc_start: 0.7687 (pt0) cc_final: 0.7395 (pt0) REVERT: 0c 191 LEU cc_start: 0.8387 (tp) cc_final: 0.8133 (mt) REVERT: 0c 192 ASP cc_start: 0.7491 (m-30) cc_final: 0.7108 (m-30) REVERT: 0c 209 LYS cc_start: 0.8873 (mmtt) cc_final: 0.8537 (mttp) REVERT: 0c 262 GLU cc_start: 0.7925 (tt0) cc_final: 0.7452 (tt0) REVERT: 0c 266 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7673 (mm-30) REVERT: 0c 277 LYS cc_start: 0.8077 (mmmt) cc_final: 0.7733 (mttm) REVERT: 0c 279 LYS cc_start: 0.8553 (pttt) cc_final: 0.8265 (pttt) REVERT: 0d 14 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7413 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7932 (mm110) cc_final: 0.7601 (mp10) REVERT: 0d 40 GLU cc_start: 0.7581 (tp30) cc_final: 0.7236 (tt0) REVERT: 0d 67 LYS cc_start: 0.8366 (tttp) cc_final: 0.8055 (ttmm) REVERT: 0d 106 LEU cc_start: 0.8073 (mt) cc_final: 0.7745 (mt) REVERT: 0d 133 THR cc_start: 0.8628 (p) cc_final: 0.8267 (t) REVERT: 0d 135 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7435 (tm-30) REVERT: 0d 145 LYS cc_start: 0.8712 (tptp) cc_final: 0.8487 (tptp) REVERT: 0d 146 GLU cc_start: 0.8228 (mm-30) cc_final: 0.7846 (mm-30) REVERT: 0d 170 SER cc_start: 0.8504 (m) cc_final: 0.7948 (p) REVERT: 0d 172 LYS cc_start: 0.8504 (mmtt) cc_final: 0.8149 (mmmm) REVERT: 0d 189 GLU cc_start: 0.7770 (pt0) cc_final: 0.7357 (pt0) REVERT: 0d 209 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8268 (mttp) REVERT: 0d 248 GLU cc_start: 0.7666 (mm-30) cc_final: 0.6782 (mm-30) REVERT: 0d 255 THR cc_start: 0.8659 (m) cc_final: 0.7966 (p) REVERT: 0d 262 GLU cc_start: 0.8037 (tt0) cc_final: 0.7710 (tt0) REVERT: 0d 266 GLU cc_start: 0.8416 (mm-30) cc_final: 0.7824 (mm-30) REVERT: 0d 277 LYS cc_start: 0.8512 (mmtt) cc_final: 0.8087 (mmmt) REVERT: 0d 279 LYS cc_start: 0.8664 (pttt) cc_final: 0.8333 (pttt) REVERT: 0e 40 GLU cc_start: 0.7691 (tp30) cc_final: 0.7284 (tt0) REVERT: 0e 67 LYS cc_start: 0.8411 (tttm) cc_final: 0.8135 (ttmm) REVERT: 0e 117 MET cc_start: 0.7977 (mtm) cc_final: 0.7560 (mtt) REVERT: 0e 128 PHE cc_start: 0.7734 (t80) cc_final: 0.7460 (t80) REVERT: 0e 143 GLU cc_start: 0.7691 (tp30) cc_final: 0.7402 (tp30) REVERT: 0e 146 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7765 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8374 (mm) cc_final: 0.8021 (mt) REVERT: 0e 170 SER cc_start: 0.8659 (m) cc_final: 0.8126 (p) REVERT: 0e 171 LEU cc_start: 0.8644 (mm) cc_final: 0.8405 (mt) REVERT: 0e 172 LYS cc_start: 0.8566 (mmtt) cc_final: 0.8226 (mmmm) REVERT: 0e 209 LYS cc_start: 0.8919 (mmtt) cc_final: 0.8578 (mttm) REVERT: 0e 255 THR cc_start: 0.8464 (m) cc_final: 0.7934 (p) REVERT: 0e 262 GLU cc_start: 0.8035 (tt0) cc_final: 0.7602 (tt0) REVERT: 0e 266 GLU cc_start: 0.8290 (mm-30) cc_final: 0.7761 (mm-30) REVERT: 0e 282 TYR cc_start: 0.6510 (p90) cc_final: 0.6071 (p90) REVERT: 0f 18 GLN cc_start: 0.8023 (mm-40) cc_final: 0.7724 (mm-40) REVERT: 0f 19 LYS cc_start: 0.8260 (mttt) cc_final: 0.7914 (ttmm) REVERT: 0f 42 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7163 (mt-10) REVERT: 0f 67 LYS cc_start: 0.8298 (ttmm) cc_final: 0.8022 (ttmm) REVERT: 0f 68 ASP cc_start: 0.7733 (t0) cc_final: 0.7457 (t0) REVERT: 0f 83 GLN cc_start: 0.6709 (tp40) cc_final: 0.6472 (tp-100) REVERT: 0f 105 LYS cc_start: 0.8678 (tttt) cc_final: 0.8386 (tttt) REVERT: 0f 117 MET cc_start: 0.8168 (mtm) cc_final: 0.7870 (mtt) REVERT: 0f 133 THR cc_start: 0.8527 (p) cc_final: 0.8223 (t) REVERT: 0f 140 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7442 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7669 (tp30) cc_final: 0.7139 (tp30) REVERT: 0f 146 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7801 (mm-30) REVERT: 0f 157 THR cc_start: 0.8920 (p) cc_final: 0.8518 (t) REVERT: 0f 162 ARG cc_start: 0.7906 (mtt-85) cc_final: 0.7497 (mtt-85) REVERT: 0f 170 SER cc_start: 0.8596 (m) cc_final: 0.8054 (p) REVERT: 0f 172 LYS cc_start: 0.8666 (mmtt) cc_final: 0.8256 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8271 (t80) cc_final: 0.7935 (t80) REVERT: 0f 189 GLU cc_start: 0.7682 (pt0) cc_final: 0.7426 (pt0) REVERT: 0f 191 LEU cc_start: 0.8344 (tp) cc_final: 0.8101 (mt) REVERT: 0f 192 ASP cc_start: 0.7444 (m-30) cc_final: 0.7227 (m-30) REVERT: 0f 196 ILE cc_start: 0.8743 (mt) cc_final: 0.8504 (tt) REVERT: 0f 209 LYS cc_start: 0.8855 (mmtt) cc_final: 0.8519 (mttp) REVERT: 0f 262 GLU cc_start: 0.7962 (tt0) cc_final: 0.7460 (tt0) REVERT: 0f 266 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7678 (mm-30) REVERT: 0f 277 LYS cc_start: 0.8086 (mmmt) cc_final: 0.7724 (mttm) REVERT: 0f 279 LYS cc_start: 0.8555 (pttt) cc_final: 0.8274 (pttt) REVERT: 0g 14 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7432 (mm-30) REVERT: 0g 40 GLU cc_start: 0.7641 (tp30) cc_final: 0.7286 (tt0) REVERT: 0g 67 LYS cc_start: 0.8349 (tttp) cc_final: 0.8041 (ttmm) REVERT: 0g 133 THR cc_start: 0.8610 (p) cc_final: 0.8245 (t) REVERT: 0g 135 GLU cc_start: 0.8007 (tm-30) cc_final: 0.7348 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7870 (mm-30) REVERT: 0g 170 SER cc_start: 0.8524 (m) cc_final: 0.7960 (p) REVERT: 0g 172 LYS cc_start: 0.8536 (mmtt) cc_final: 0.8182 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7737 (pt0) cc_final: 0.7327 (pt0) REVERT: 0g 209 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8245 (mttp) REVERT: 0g 217 VAL cc_start: 0.8751 (t) cc_final: 0.8535 (t) REVERT: 0g 248 GLU cc_start: 0.7723 (mm-30) cc_final: 0.6832 (mm-30) REVERT: 0g 262 GLU cc_start: 0.8152 (tt0) cc_final: 0.7861 (tt0) REVERT: 0g 266 GLU cc_start: 0.8446 (mm-30) cc_final: 0.7898 (mm-30) REVERT: 0g 279 LYS cc_start: 0.8666 (pttt) cc_final: 0.8329 (pttt) REVERT: 0h 40 GLU cc_start: 0.7728 (tp30) cc_final: 0.7330 (tt0) REVERT: 0h 67 LYS cc_start: 0.8277 (ttmm) cc_final: 0.7816 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8024 (mtt-85) cc_final: 0.7561 (mtt-85) REVERT: 0h 117 MET cc_start: 0.8029 (mtm) cc_final: 0.7607 (mtt) REVERT: 0h 140 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7413 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7721 (tp30) cc_final: 0.7435 (tp30) REVERT: 0h 146 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7623 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8287 (mm) cc_final: 0.7891 (mt) REVERT: 0h 170 SER cc_start: 0.8564 (m) cc_final: 0.7967 (p) REVERT: 0h 172 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8259 (mmmm) REVERT: 0h 196 ILE cc_start: 0.8715 (mt) cc_final: 0.8426 (tt) REVERT: 0h 255 THR cc_start: 0.8525 (m) cc_final: 0.7962 (p) REVERT: 0h 262 GLU cc_start: 0.7996 (tt0) cc_final: 0.7661 (tt0) REVERT: 0h 266 GLU cc_start: 0.8387 (mm-30) cc_final: 0.7815 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7379 (mt-10) REVERT: 0h 282 TYR cc_start: 0.6571 (p90) cc_final: 0.6134 (p90) REVERT: 0i 18 GLN cc_start: 0.7988 (mm-40) cc_final: 0.7675 (mm-40) REVERT: 0i 42 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7170 (mt-10) REVERT: 0i 67 LYS cc_start: 0.8292 (ttmm) cc_final: 0.8022 (ttmm) REVERT: 0i 68 ASP cc_start: 0.7696 (t0) cc_final: 0.7428 (t0) REVERT: 0i 83 GLN cc_start: 0.6698 (tp40) cc_final: 0.6460 (tp-100) REVERT: 0i 89 GLN cc_start: 0.7726 (mm-40) cc_final: 0.7524 (mm110) REVERT: 0i 105 LYS cc_start: 0.8649 (tttt) cc_final: 0.8322 (tttt) REVERT: 0i 117 MET cc_start: 0.8165 (mtm) cc_final: 0.7874 (mtt) REVERT: 0i 133 THR cc_start: 0.8537 (p) cc_final: 0.8238 (t) REVERT: 0i 143 GLU cc_start: 0.7640 (tp30) cc_final: 0.7113 (tp30) REVERT: 0i 146 GLU cc_start: 0.8277 (mm-30) cc_final: 0.7794 (mm-30) REVERT: 0i 157 THR cc_start: 0.8947 (p) cc_final: 0.8536 (t) REVERT: 0i 162 ARG cc_start: 0.7949 (mtt-85) cc_final: 0.7552 (mtt-85) REVERT: 0i 170 SER cc_start: 0.8612 (m) cc_final: 0.8062 (p) REVERT: 0i 172 LYS cc_start: 0.8671 (mmtt) cc_final: 0.8250 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8216 (t80) cc_final: 0.7863 (t80) REVERT: 0i 189 GLU cc_start: 0.7735 (pt0) cc_final: 0.7413 (pt0) REVERT: 0i 191 LEU cc_start: 0.8385 (tp) cc_final: 0.8141 (mt) REVERT: 0i 192 ASP cc_start: 0.7425 (m-30) cc_final: 0.7193 (m-30) REVERT: 0i 209 LYS cc_start: 0.8876 (mmtt) cc_final: 0.8537 (mttp) REVERT: 0i 262 GLU cc_start: 0.7968 (tt0) cc_final: 0.7468 (tt0) REVERT: 0i 266 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7681 (mm-30) REVERT: 0i 277 LYS cc_start: 0.8078 (mmmt) cc_final: 0.7732 (mttm) REVERT: 0i 279 LYS cc_start: 0.8554 (pttt) cc_final: 0.8275 (pttt) REVERT: 0j 14 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7419 (mm-30) REVERT: 0j 18 GLN cc_start: 0.7964 (mm110) cc_final: 0.7751 (mp10) REVERT: 0j 40 GLU cc_start: 0.7602 (tp30) cc_final: 0.7256 (tt0) REVERT: 0j 67 LYS cc_start: 0.8366 (tttp) cc_final: 0.8059 (ttmm) REVERT: 0j 133 THR cc_start: 0.8600 (p) cc_final: 0.8234 (t) REVERT: 0j 135 GLU cc_start: 0.8054 (tm-30) cc_final: 0.7426 (tm-30) REVERT: 0j 143 GLU cc_start: 0.7739 (tp30) cc_final: 0.7538 (tp30) REVERT: 0j 146 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0j 170 SER cc_start: 0.8520 (m) cc_final: 0.7966 (p) REVERT: 0j 172 LYS cc_start: 0.8532 (mmtt) cc_final: 0.8182 (mmmm) REVERT: 0j 189 GLU cc_start: 0.7704 (pt0) cc_final: 0.7303 (pt0) REVERT: 0j 209 LYS cc_start: 0.8646 (mmtt) cc_final: 0.8259 (mttp) REVERT: 0j 217 VAL cc_start: 0.8724 (t) cc_final: 0.8518 (t) REVERT: 0j 248 GLU cc_start: 0.7704 (mm-30) cc_final: 0.6813 (mm-30) REVERT: 0j 262 GLU cc_start: 0.8081 (tt0) cc_final: 0.7754 (tt0) REVERT: 0j 266 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7788 (mm-30) REVERT: 0j 277 LYS cc_start: 0.8479 (mmtt) cc_final: 0.8077 (mmmt) REVERT: 0j 279 LYS cc_start: 0.8623 (pttt) cc_final: 0.8288 (pttt) REVERT: 0k 40 GLU cc_start: 0.7692 (tp30) cc_final: 0.7302 (tt0) REVERT: 0k 67 LYS cc_start: 0.8295 (ttmm) cc_final: 0.7861 (ttmm) REVERT: 0k 68 ASP cc_start: 0.7673 (t0) cc_final: 0.7466 (t0) REVERT: 0k 84 ARG cc_start: 0.8030 (mtt-85) cc_final: 0.7550 (mtt-85) REVERT: 0k 117 MET cc_start: 0.8033 (mtm) cc_final: 0.7606 (mtt) REVERT: 0k 140 GLU cc_start: 0.7618 (mm-30) cc_final: 0.7415 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7700 (tp30) cc_final: 0.7419 (tp30) REVERT: 0k 146 GLU cc_start: 0.8173 (mm-30) cc_final: 0.7690 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8271 (mm) cc_final: 0.7878 (mt) REVERT: 0k 170 SER cc_start: 0.8580 (m) cc_final: 0.7986 (p) REVERT: 0k 172 LYS cc_start: 0.8582 (mmtt) cc_final: 0.8261 (mmmm) REVERT: 0k 196 ILE cc_start: 0.8705 (mt) cc_final: 0.8420 (tt) REVERT: 0k 209 LYS cc_start: 0.8853 (mmtt) cc_final: 0.8502 (mttm) REVERT: 0k 255 THR cc_start: 0.8536 (m) cc_final: 0.7965 (p) REVERT: 0k 262 GLU cc_start: 0.8008 (tt0) cc_final: 0.7686 (tt0) REVERT: 0k 266 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7756 (mm-30) REVERT: 0k 270 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7326 (mt-10) REVERT: 0k 282 TYR cc_start: 0.6551 (p90) cc_final: 0.6134 (p90) REVERT: 0l 18 GLN cc_start: 0.7994 (mm-40) cc_final: 0.7692 (mm-40) REVERT: 0l 19 LYS cc_start: 0.8235 (mttt) cc_final: 0.7893 (ttmm) REVERT: 0l 42 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7145 (mt-10) REVERT: 0l 68 ASP cc_start: 0.7726 (t0) cc_final: 0.7506 (t0) REVERT: 0l 83 GLN cc_start: 0.6691 (tp40) cc_final: 0.6286 (tp-100) REVERT: 0l 84 ARG cc_start: 0.8083 (mtt-85) cc_final: 0.7568 (mtt-85) REVERT: 0l 89 GLN cc_start: 0.7873 (mm-40) cc_final: 0.7506 (mm110) REVERT: 0l 91 THR cc_start: 0.8837 (t) cc_final: 0.8582 (p) REVERT: 0l 105 LYS cc_start: 0.8657 (tttt) cc_final: 0.8331 (tttt) REVERT: 0l 117 MET cc_start: 0.8164 (mtm) cc_final: 0.7877 (mtt) REVERT: 0l 133 THR cc_start: 0.8536 (p) cc_final: 0.8235 (t) REVERT: 0l 140 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7428 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7654 (tp30) cc_final: 0.7118 (tp30) REVERT: 0l 146 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7790 (mm-30) REVERT: 0l 157 THR cc_start: 0.8953 (p) cc_final: 0.8539 (t) REVERT: 0l 170 SER cc_start: 0.8596 (m) cc_final: 0.8043 (p) REVERT: 0l 172 LYS cc_start: 0.8661 (mmtt) cc_final: 0.8243 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8202 (t80) cc_final: 0.7844 (t80) REVERT: 0l 189 GLU cc_start: 0.7725 (pt0) cc_final: 0.7399 (pt0) REVERT: 0l 209 LYS cc_start: 0.8885 (mmtt) cc_final: 0.8546 (mttp) REVERT: 0l 262 GLU cc_start: 0.7824 (tt0) cc_final: 0.7316 (tt0) REVERT: 0l 266 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7678 (mm-30) REVERT: 0l 277 LYS cc_start: 0.8089 (mmmt) cc_final: 0.7725 (mttm) REVERT: 0l 279 LYS cc_start: 0.8556 (pttt) cc_final: 0.8298 (pttt) outliers start: 69 outliers final: 36 residues processed: 1066 average time/residue: 0.2023 time to fit residues: 318.6404 Evaluate side-chains 1055 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 1019 time to evaluate : 0.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 253 SER Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 219 ASN Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 228 LYS Chi-restraints excluded: chain 0f residue 253 SER Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 253 SER Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 86 VAL Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 221 optimal weight: 0.9990 chunk 77 optimal weight: 0.6980 chunk 233 optimal weight: 0.3980 chunk 95 optimal weight: 0.5980 chunk 98 optimal weight: 0.5980 chunk 223 optimal weight: 0.5980 chunk 11 optimal weight: 0.8980 chunk 260 optimal weight: 0.6980 chunk 60 optimal weight: 0.8980 chunk 219 optimal weight: 0.8980 chunk 85 optimal weight: 0.8980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0c 153 ASN 0d 124 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 213 GLN 0f 153 ASN 0g 124 ASN 0i 153 ASN 0j 124 ASN 0l 153 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3537 r_free = 0.3537 target = 0.115966 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.103834 restraints weight = 45709.008| |-----------------------------------------------------------------------------| r_work (start): 0.3346 rms_B_bonded: 2.46 r_work: 0.3204 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7835 moved from start: 0.5353 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 26532 Z= 0.255 Angle : 0.636 10.050 35952 Z= 0.344 Chirality : 0.048 0.165 3864 Planarity : 0.005 0.049 4704 Dihedral : 5.734 43.029 3468 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.33 % Favored : 96.57 % Rotamer: Outliers : 2.90 % Allowed : 17.97 % Favored : 79.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -0.61 (0.14), residues: 3120 helix: 0.83 (0.13), residues: 1488 sheet: -2.32 (0.22), residues: 432 loop : -1.13 (0.17), residues: 1200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG0h 22 TYR 0.027 0.002 TYR0d 66 PHE 0.022 0.002 PHE0j 128 TRP 0.009 0.001 TRP0h 23 HIS 0.005 0.001 HIS0i 26 Details of bonding type rmsd covalent geometry : bond 0.00548 (26532) covalent geometry : angle 0.63588 (35952) hydrogen bonds : bond 0.05309 ( 1316) hydrogen bonds : angle 5.08388 ( 3804) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1181 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 1099 time to evaluate : 1.220 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7417 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7944 (mp10) cc_final: 0.7671 (mp10) REVERT: 0a 40 GLU cc_start: 0.7899 (tp30) cc_final: 0.7645 (tt0) REVERT: 0a 104 PHE cc_start: 0.6197 (m-80) cc_final: 0.5885 (m-80) REVERT: 0a 105 LYS cc_start: 0.8808 (mttt) cc_final: 0.8330 (tttm) REVERT: 0a 112 MET cc_start: 0.5206 (mtp) cc_final: 0.4994 (ptp) REVERT: 0a 133 THR cc_start: 0.8557 (p) cc_final: 0.8199 (t) REVERT: 0a 135 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7381 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7877 (mm-30) REVERT: 0a 170 SER cc_start: 0.8571 (m) cc_final: 0.8184 (t) REVERT: 0a 172 LYS cc_start: 0.8660 (mmtt) cc_final: 0.8223 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8646 (mmtt) cc_final: 0.8338 (mmtp) REVERT: 0a 248 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7070 (mm-30) REVERT: 0a 262 GLU cc_start: 0.8040 (tt0) cc_final: 0.7726 (tt0) REVERT: 0a 266 GLU cc_start: 0.8474 (mm-30) cc_final: 0.7988 (mm-30) REVERT: 0a 282 TYR cc_start: 0.6871 (p90) cc_final: 0.6630 (p90) REVERT: 0b 40 GLU cc_start: 0.7900 (tp30) cc_final: 0.7532 (tt0) REVERT: 0b 117 MET cc_start: 0.8085 (mtm) cc_final: 0.7769 (mtt) REVERT: 0b 140 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7405 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7706 (tp30) cc_final: 0.7455 (tp30) REVERT: 0b 146 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7674 (mm-30) REVERT: 0b 170 SER cc_start: 0.8654 (m) cc_final: 0.8061 (p) REVERT: 0b 172 LYS cc_start: 0.8672 (mmtt) cc_final: 0.8206 (mmmm) REVERT: 0b 191 LEU cc_start: 0.7757 (OUTLIER) cc_final: 0.7523 (mm) REVERT: 0b 196 ILE cc_start: 0.8798 (mt) cc_final: 0.8444 (tt) REVERT: 0b 209 LYS cc_start: 0.8813 (mmtt) cc_final: 0.8422 (mttm) REVERT: 0b 255 THR cc_start: 0.8614 (m) cc_final: 0.8050 (p) REVERT: 0b 262 GLU cc_start: 0.8035 (tt0) cc_final: 0.7772 (tt0) REVERT: 0b 266 GLU cc_start: 0.8433 (mm-30) cc_final: 0.7911 (mm-30) REVERT: 0b 270 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7564 (mt-10) REVERT: 0b 277 LYS cc_start: 0.8288 (mmtt) cc_final: 0.8012 (tppt) REVERT: 0b 282 TYR cc_start: 0.6508 (p90) cc_final: 0.6168 (p90) REVERT: 0c 42 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7507 (mt-10) REVERT: 0c 89 GLN cc_start: 0.7739 (mm-40) cc_final: 0.7431 (mm110) REVERT: 0c 117 MET cc_start: 0.7840 (mtm) cc_final: 0.7567 (mtt) REVERT: 0c 133 THR cc_start: 0.8550 (p) cc_final: 0.8260 (t) REVERT: 0c 135 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7702 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7516 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7667 (tp30) cc_final: 0.7231 (tp30) REVERT: 0c 146 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7795 (mm-30) REVERT: 0c 153 ASN cc_start: 0.8592 (m-40) cc_final: 0.8243 (t0) REVERT: 0c 157 THR cc_start: 0.9026 (p) cc_final: 0.8603 (t) REVERT: 0c 162 ARG cc_start: 0.7945 (mtt-85) cc_final: 0.7509 (mtt-85) REVERT: 0c 169 LEU cc_start: 0.8204 (tp) cc_final: 0.7988 (tt) REVERT: 0c 170 SER cc_start: 0.8565 (m) cc_final: 0.8037 (p) REVERT: 0c 172 LYS cc_start: 0.8774 (mmtt) cc_final: 0.8242 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8299 (t80) cc_final: 0.7987 (t80) REVERT: 0c 191 LEU cc_start: 0.8454 (tp) cc_final: 0.8158 (mt) REVERT: 0c 192 ASP cc_start: 0.7568 (m-30) cc_final: 0.7211 (m-30) REVERT: 0c 209 LYS cc_start: 0.8959 (mmtt) cc_final: 0.8678 (mttp) REVERT: 0c 262 GLU cc_start: 0.7984 (tt0) cc_final: 0.7716 (tt0) REVERT: 0c 266 GLU cc_start: 0.8232 (mm-30) cc_final: 0.7809 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8580 (pttt) cc_final: 0.8163 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7331 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8163 (mm110) cc_final: 0.7739 (mp10) REVERT: 0d 40 GLU cc_start: 0.7917 (tp30) cc_final: 0.7640 (tt0) REVERT: 0d 104 PHE cc_start: 0.6168 (m-80) cc_final: 0.5830 (m-80) REVERT: 0d 105 LYS cc_start: 0.8804 (mttt) cc_final: 0.8307 (tttm) REVERT: 0d 106 LEU cc_start: 0.8346 (mt) cc_final: 0.8004 (mt) REVERT: 0d 112 MET cc_start: 0.5110 (mtp) cc_final: 0.4523 (ttm) REVERT: 0d 133 THR cc_start: 0.8559 (p) cc_final: 0.8204 (t) REVERT: 0d 135 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7340 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7874 (mm-30) REVERT: 0d 170 SER cc_start: 0.8582 (m) cc_final: 0.8200 (t) REVERT: 0d 172 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8194 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8638 (mmtt) cc_final: 0.8327 (mmtp) REVERT: 0d 248 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7096 (mm-30) REVERT: 0d 261 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.8237 (mmt-90) REVERT: 0d 262 GLU cc_start: 0.8095 (tt0) cc_final: 0.7752 (tt0) REVERT: 0d 266 GLU cc_start: 0.8425 (mm-30) cc_final: 0.7941 (mm-30) REVERT: 0d 277 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8043 (mmmt) REVERT: 0d 282 TYR cc_start: 0.6850 (p90) cc_final: 0.6623 (p90) REVERT: 0e 40 GLU cc_start: 0.7946 (tp30) cc_final: 0.7588 (tt0) REVERT: 0e 66 TYR cc_start: 0.8170 (t80) cc_final: 0.7948 (t80) REVERT: 0e 67 LYS cc_start: 0.8529 (ttmm) cc_final: 0.8192 (ttmm) REVERT: 0e 117 MET cc_start: 0.8007 (mtm) cc_final: 0.7681 (mtt) REVERT: 0e 143 GLU cc_start: 0.7677 (tp30) cc_final: 0.7420 (tp30) REVERT: 0e 146 GLU cc_start: 0.8234 (mm-30) cc_final: 0.7757 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8322 (mm) cc_final: 0.7941 (mt) REVERT: 0e 170 SER cc_start: 0.8689 (m) cc_final: 0.8136 (p) REVERT: 0e 172 LYS cc_start: 0.8644 (mmtt) cc_final: 0.8160 (mmmm) REVERT: 0e 200 LYS cc_start: 0.9093 (tttt) cc_final: 0.8605 (mmmt) REVERT: 0e 209 LYS cc_start: 0.8848 (mmtt) cc_final: 0.8579 (mttm) REVERT: 0e 228 LYS cc_start: 0.7991 (mttm) cc_final: 0.7764 (tppt) REVERT: 0e 253 SER cc_start: 0.8865 (m) cc_final: 0.8562 (p) REVERT: 0e 255 THR cc_start: 0.8620 (m) cc_final: 0.8148 (p) REVERT: 0e 262 GLU cc_start: 0.8076 (tt0) cc_final: 0.7678 (tt0) REVERT: 0e 266 GLU cc_start: 0.8377 (mm-30) cc_final: 0.7723 (mm-30) REVERT: 0e 270 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7605 (mt-10) REVERT: 0e 282 TYR cc_start: 0.6602 (p90) cc_final: 0.6170 (p90) REVERT: 0f 42 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7464 (mt-10) REVERT: 0f 54 GLU cc_start: 0.8416 (tp30) cc_final: 0.8193 (mm-30) REVERT: 0f 67 LYS cc_start: 0.8304 (ttmm) cc_final: 0.7836 (ttmm) REVERT: 0f 68 ASP cc_start: 0.7871 (t0) cc_final: 0.7658 (t0) REVERT: 0f 105 LYS cc_start: 0.8681 (tttt) cc_final: 0.8384 (tttt) REVERT: 0f 117 MET cc_start: 0.8012 (mtm) cc_final: 0.7752 (mtt) REVERT: 0f 133 THR cc_start: 0.8543 (p) cc_final: 0.8227 (t) REVERT: 0f 140 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7521 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7661 (tp30) cc_final: 0.7220 (tp30) REVERT: 0f 146 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7808 (mm-30) REVERT: 0f 152 GLN cc_start: 0.8528 (tt0) cc_final: 0.8240 (tt0) REVERT: 0f 153 ASN cc_start: 0.8588 (m-40) cc_final: 0.8252 (t0) REVERT: 0f 157 THR cc_start: 0.9002 (p) cc_final: 0.8583 (t) REVERT: 0f 169 LEU cc_start: 0.8196 (tp) cc_final: 0.7993 (tt) REVERT: 0f 170 SER cc_start: 0.8582 (m) cc_final: 0.8077 (p) REVERT: 0f 172 LYS cc_start: 0.8773 (mmtt) cc_final: 0.8261 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8272 (t80) cc_final: 0.7991 (t80) REVERT: 0f 191 LEU cc_start: 0.8448 (tp) cc_final: 0.8153 (mt) REVERT: 0f 192 ASP cc_start: 0.7601 (m-30) cc_final: 0.7237 (m-30) REVERT: 0f 196 ILE cc_start: 0.8821 (mt) cc_final: 0.8529 (tt) REVERT: 0f 209 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8655 (mttp) REVERT: 0f 262 GLU cc_start: 0.8068 (tt0) cc_final: 0.7783 (tt0) REVERT: 0f 266 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7821 (mm-30) REVERT: 0f 279 LYS cc_start: 0.8578 (pttt) cc_final: 0.8156 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8496 (mtt180) cc_final: 0.8229 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7286 (mm-30) REVERT: 0g 104 PHE cc_start: 0.6184 (m-10) cc_final: 0.5872 (m-80) REVERT: 0g 105 LYS cc_start: 0.8780 (mttt) cc_final: 0.8318 (tttm) REVERT: 0g 112 MET cc_start: 0.5225 (mtp) cc_final: 0.4982 (ptp) REVERT: 0g 133 THR cc_start: 0.8568 (p) cc_final: 0.8218 (t) REVERT: 0g 135 GLU cc_start: 0.7885 (tm-30) cc_final: 0.7275 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7884 (mm-30) REVERT: 0g 170 SER cc_start: 0.8598 (m) cc_final: 0.8211 (t) REVERT: 0g 172 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8232 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8320 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7131 (mm-30) REVERT: 0g 262 GLU cc_start: 0.8037 (tt0) cc_final: 0.7733 (tt0) REVERT: 0g 266 GLU cc_start: 0.8458 (mm-30) cc_final: 0.7976 (mm-30) REVERT: 0h 40 GLU cc_start: 0.7910 (tp30) cc_final: 0.7554 (tt0) REVERT: 0h 67 LYS cc_start: 0.8345 (ttmm) cc_final: 0.7841 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8178 (mtt-85) cc_final: 0.7694 (mtt-85) REVERT: 0h 117 MET cc_start: 0.8052 (mtm) cc_final: 0.7713 (mtt) REVERT: 0h 140 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7319 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7724 (tp30) cc_final: 0.7449 (tp30) REVERT: 0h 146 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7620 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8323 (mm) cc_final: 0.7918 (mt) REVERT: 0h 170 SER cc_start: 0.8662 (m) cc_final: 0.8124 (p) REVERT: 0h 172 LYS cc_start: 0.8671 (mmtt) cc_final: 0.8191 (mmmm) REVERT: 0h 196 ILE cc_start: 0.8800 (mt) cc_final: 0.8449 (tt) REVERT: 0h 255 THR cc_start: 0.8594 (m) cc_final: 0.8045 (p) REVERT: 0h 262 GLU cc_start: 0.8061 (tt0) cc_final: 0.7743 (tt0) REVERT: 0h 266 GLU cc_start: 0.8445 (mm-30) cc_final: 0.7905 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7655 (mt-10) REVERT: 0h 282 TYR cc_start: 0.6556 (p90) cc_final: 0.6194 (p90) REVERT: 0i 42 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7482 (mt-10) REVERT: 0i 67 LYS cc_start: 0.8301 (ttmm) cc_final: 0.7855 (ttmm) REVERT: 0i 68 ASP cc_start: 0.7855 (t0) cc_final: 0.7629 (t0) REVERT: 0i 89 GLN cc_start: 0.7728 (mm-40) cc_final: 0.7482 (mm110) REVERT: 0i 105 LYS cc_start: 0.8713 (tttt) cc_final: 0.8425 (tttt) REVERT: 0i 117 MET cc_start: 0.7827 (mtm) cc_final: 0.7539 (mtt) REVERT: 0i 133 THR cc_start: 0.8561 (p) cc_final: 0.8247 (t) REVERT: 0i 135 GLU cc_start: 0.8097 (tm-30) cc_final: 0.7664 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7655 (tp30) cc_final: 0.7113 (tp30) REVERT: 0i 146 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7799 (mm-30) REVERT: 0i 153 ASN cc_start: 0.8576 (m-40) cc_final: 0.8264 (t0) REVERT: 0i 157 THR cc_start: 0.9027 (p) cc_final: 0.8596 (t) REVERT: 0i 162 ARG cc_start: 0.7946 (mtt-85) cc_final: 0.7516 (mtt-85) REVERT: 0i 169 LEU cc_start: 0.8223 (tp) cc_final: 0.8010 (tt) REVERT: 0i 170 SER cc_start: 0.8578 (m) cc_final: 0.8051 (p) REVERT: 0i 172 LYS cc_start: 0.8788 (mmtt) cc_final: 0.8258 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8242 (t80) cc_final: 0.7936 (t80) REVERT: 0i 191 LEU cc_start: 0.8447 (tp) cc_final: 0.8143 (mt) REVERT: 0i 192 ASP cc_start: 0.7602 (m-30) cc_final: 0.7244 (m-30) REVERT: 0i 209 LYS cc_start: 0.8983 (mmtt) cc_final: 0.8665 (mttp) REVERT: 0i 262 GLU cc_start: 0.8056 (tt0) cc_final: 0.7835 (tt0) REVERT: 0i 266 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7833 (mm-30) REVERT: 0i 279 LYS cc_start: 0.8575 (pttt) cc_final: 0.8147 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8567 (mtt180) cc_final: 0.8273 (mtt-85) REVERT: 0j 14 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7333 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8051 (mm110) cc_final: 0.7784 (mp10) REVERT: 0j 40 GLU cc_start: 0.7917 (tp30) cc_final: 0.7709 (tt0) REVERT: 0j 104 PHE cc_start: 0.6213 (m-80) cc_final: 0.5921 (m-80) REVERT: 0j 105 LYS cc_start: 0.8787 (mttt) cc_final: 0.8317 (tttm) REVERT: 0j 112 MET cc_start: 0.5227 (mtp) cc_final: 0.4966 (ptp) REVERT: 0j 133 THR cc_start: 0.8556 (p) cc_final: 0.8205 (t) REVERT: 0j 135 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7353 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7857 (mm-30) REVERT: 0j 170 SER cc_start: 0.8595 (m) cc_final: 0.8206 (t) REVERT: 0j 172 LYS cc_start: 0.8656 (mmtt) cc_final: 0.8209 (mmmm) REVERT: 0j 175 TYR cc_start: 0.7946 (t80) cc_final: 0.7738 (t80) REVERT: 0j 209 LYS cc_start: 0.8616 (mmtt) cc_final: 0.8299 (mmtp) REVERT: 0j 248 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7113 (mm-30) REVERT: 0j 261 ARG cc_start: 0.8747 (OUTLIER) cc_final: 0.8241 (mmt-90) REVERT: 0j 262 GLU cc_start: 0.8116 (tt0) cc_final: 0.7755 (tt0) REVERT: 0j 266 GLU cc_start: 0.8433 (mm-30) cc_final: 0.7963 (mm-30) REVERT: 0j 277 LYS cc_start: 0.8440 (mmtt) cc_final: 0.7968 (mmmt) REVERT: 0k 40 GLU cc_start: 0.7930 (tp30) cc_final: 0.7560 (tt0) REVERT: 0k 67 LYS cc_start: 0.8316 (ttmm) cc_final: 0.7803 (ttmm) REVERT: 0k 84 ARG cc_start: 0.8170 (mtt-85) cc_final: 0.7689 (mtt-85) REVERT: 0k 117 MET cc_start: 0.8127 (mtm) cc_final: 0.7794 (mtt) REVERT: 0k 140 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7386 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7684 (tp30) cc_final: 0.7439 (tp30) REVERT: 0k 146 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7678 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8321 (mm) cc_final: 0.7918 (mt) REVERT: 0k 170 SER cc_start: 0.8737 (m) cc_final: 0.8207 (p) REVERT: 0k 172 LYS cc_start: 0.8678 (mmtt) cc_final: 0.8197 (mmmm) REVERT: 0k 196 ILE cc_start: 0.8789 (mt) cc_final: 0.8440 (tt) REVERT: 0k 209 LYS cc_start: 0.8810 (mmtt) cc_final: 0.8417 (mttm) REVERT: 0k 255 THR cc_start: 0.8610 (m) cc_final: 0.8056 (p) REVERT: 0k 262 GLU cc_start: 0.8068 (tt0) cc_final: 0.7791 (tt0) REVERT: 0k 266 GLU cc_start: 0.8412 (mm-30) cc_final: 0.7888 (mm-30) REVERT: 0k 270 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7546 (mt-10) REVERT: 0k 282 TYR cc_start: 0.6527 (p90) cc_final: 0.6169 (p90) REVERT: 0l 42 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7490 (mt-10) REVERT: 0l 54 GLU cc_start: 0.8330 (tp30) cc_final: 0.8029 (mm-30) REVERT: 0l 67 LYS cc_start: 0.8370 (ttmm) cc_final: 0.7969 (ttmm) REVERT: 0l 68 ASP cc_start: 0.7843 (t0) cc_final: 0.7625 (t0) REVERT: 0l 83 GLN cc_start: 0.6656 (tp40) cc_final: 0.6389 (tp-100) REVERT: 0l 105 LYS cc_start: 0.8685 (tttt) cc_final: 0.8483 (tttt) REVERT: 0l 117 MET cc_start: 0.7841 (mtm) cc_final: 0.7577 (mtt) REVERT: 0l 133 THR cc_start: 0.8565 (p) cc_final: 0.8259 (t) REVERT: 0l 135 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7686 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7518 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7654 (tp30) cc_final: 0.7205 (tp30) REVERT: 0l 145 LYS cc_start: 0.8697 (tptp) cc_final: 0.8436 (tptp) REVERT: 0l 146 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7757 (mm-30) REVERT: 0l 157 THR cc_start: 0.9026 (p) cc_final: 0.8603 (t) REVERT: 0l 169 LEU cc_start: 0.8204 (tp) cc_final: 0.8004 (tt) REVERT: 0l 170 SER cc_start: 0.8570 (m) cc_final: 0.8061 (p) REVERT: 0l 172 LYS cc_start: 0.8764 (mmtt) cc_final: 0.8269 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8237 (t80) cc_final: 0.7918 (t80) REVERT: 0l 209 LYS cc_start: 0.8965 (mmtt) cc_final: 0.8664 (mttp) REVERT: 0l 266 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7807 (mm-30) REVERT: 0l 279 LYS cc_start: 0.8603 (pttt) cc_final: 0.8173 (ptmm) outliers start: 82 outliers final: 56 residues processed: 1132 average time/residue: 0.1943 time to fit residues: 328.8269 Evaluate side-chains 1120 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 1061 time to evaluate : 0.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 25 ILE Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 124 ASN Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 165 ASP Chi-restraints excluded: chain 0b residue 191 LEU Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 124 ASN Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 261 ARG Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 165 ASP Chi-restraints excluded: chain 0e residue 219 ASN Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 124 ASN Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 124 ASN Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 261 ARG Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 293 optimal weight: 0.9990 chunk 220 optimal weight: 0.8980 chunk 5 optimal weight: 0.5980 chunk 20 optimal weight: 0.9980 chunk 256 optimal weight: 0.6980 chunk 59 optimal weight: 0.7980 chunk 107 optimal weight: 0.9980 chunk 116 optimal weight: 0.7980 chunk 218 optimal weight: 0.6980 chunk 91 optimal weight: 0.8980 chunk 83 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 181 ASN 0g 18 GLN 0g 181 ASN 0j 181 ASN ** 0l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.114050 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.101900 restraints weight = 45684.216| |-----------------------------------------------------------------------------| r_work (start): 0.3307 rms_B_bonded: 2.44 r_work: 0.3168 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work (final): 0.3168 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7869 moved from start: 0.5733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 26532 Z= 0.288 Angle : 0.652 7.564 35952 Z= 0.355 Chirality : 0.049 0.168 3864 Planarity : 0.005 0.042 4704 Dihedral : 5.735 43.964 3468 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.56 % Favored : 96.35 % Rotamer: Outliers : 3.39 % Allowed : 20.44 % Favored : 76.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -0.48 (0.14), residues: 3120 helix: 0.98 (0.13), residues: 1488 sheet: -2.26 (0.23), residues: 372 loop : -1.22 (0.16), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG0c 261 TYR 0.021 0.002 TYR0g 175 PHE 0.035 0.002 PHE0g 128 TRP 0.009 0.001 TRP0h 23 HIS 0.005 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00615 (26532) covalent geometry : angle 0.65153 (35952) hydrogen bonds : bond 0.05342 ( 1316) hydrogen bonds : angle 5.12025 ( 3804) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1208 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1112 time to evaluate : 1.045 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7417 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7944 (mp10) cc_final: 0.7626 (mp10) REVERT: 0a 22 ARG cc_start: 0.8336 (mtm-85) cc_final: 0.8028 (mtp85) REVERT: 0a 67 LYS cc_start: 0.8467 (tttp) cc_final: 0.8234 (ttmp) REVERT: 0a 112 MET cc_start: 0.5228 (mtp) cc_final: 0.5018 (ptp) REVERT: 0a 133 THR cc_start: 0.8568 (p) cc_final: 0.8202 (t) REVERT: 0a 135 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7396 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7794 (mm-30) REVERT: 0a 170 SER cc_start: 0.8679 (m) cc_final: 0.8305 (t) REVERT: 0a 172 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8234 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8368 (mmtp) REVERT: 0a 248 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7095 (mm-30) REVERT: 0a 262 GLU cc_start: 0.8046 (tt0) cc_final: 0.7710 (tt0) REVERT: 0a 266 GLU cc_start: 0.8440 (mm-30) cc_final: 0.7995 (mm-30) REVERT: 0a 282 TYR cc_start: 0.6931 (p90) cc_final: 0.6640 (p90) REVERT: 0b 37 GLN cc_start: 0.8529 (pp30) cc_final: 0.8280 (pp30) REVERT: 0b 40 GLU cc_start: 0.7934 (tp30) cc_final: 0.7600 (tt0) REVERT: 0b 67 LYS cc_start: 0.8356 (ttmm) cc_final: 0.8133 (tttm) REVERT: 0b 103 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7413 (mm-30) REVERT: 0b 117 MET cc_start: 0.8033 (mtm) cc_final: 0.7741 (mtt) REVERT: 0b 143 GLU cc_start: 0.7719 (tp30) cc_final: 0.7471 (tp30) REVERT: 0b 146 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7509 (mm-30) REVERT: 0b 170 SER cc_start: 0.8764 (m) cc_final: 0.8200 (p) REVERT: 0b 172 LYS cc_start: 0.8726 (mmtt) cc_final: 0.8239 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8857 (mt) cc_final: 0.8501 (tt) REVERT: 0b 209 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8378 (mttm) REVERT: 0b 249 GLN cc_start: 0.8759 (tt0) cc_final: 0.8434 (tt0) REVERT: 0b 262 GLU cc_start: 0.8054 (tt0) cc_final: 0.7794 (tt0) REVERT: 0b 266 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7969 (mm-30) REVERT: 0b 277 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.8000 (tppt) REVERT: 0b 282 TYR cc_start: 0.6530 (p90) cc_final: 0.6104 (p90) REVERT: 0c 67 LYS cc_start: 0.8308 (ttmm) cc_final: 0.7839 (ttmm) REVERT: 0c 68 ASP cc_start: 0.7873 (t0) cc_final: 0.7499 (t0) REVERT: 0c 117 MET cc_start: 0.7813 (mtm) cc_final: 0.7585 (mtt) REVERT: 0c 133 THR cc_start: 0.8550 (p) cc_final: 0.8242 (t) REVERT: 0c 135 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7623 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7529 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7675 (tp30) cc_final: 0.7251 (tp30) REVERT: 0c 146 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7645 (mm-30) REVERT: 0c 153 ASN cc_start: 0.8539 (m-40) cc_final: 0.8299 (t0) REVERT: 0c 157 THR cc_start: 0.9110 (p) cc_final: 0.8715 (t) REVERT: 0c 162 ARG cc_start: 0.7936 (mtt-85) cc_final: 0.7455 (mtt-85) REVERT: 0c 169 LEU cc_start: 0.8298 (tp) cc_final: 0.8052 (tt) REVERT: 0c 170 SER cc_start: 0.8627 (m) cc_final: 0.8053 (p) REVERT: 0c 172 LYS cc_start: 0.8830 (mmtt) cc_final: 0.8307 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8320 (t80) cc_final: 0.7948 (t80) REVERT: 0c 191 LEU cc_start: 0.8515 (tp) cc_final: 0.8230 (mt) REVERT: 0c 209 LYS cc_start: 0.8908 (mmtt) cc_final: 0.8587 (mttp) REVERT: 0c 210 LEU cc_start: 0.8730 (mt) cc_final: 0.8494 (mt) REVERT: 0c 262 GLU cc_start: 0.7978 (tt0) cc_final: 0.7706 (tt0) REVERT: 0c 266 GLU cc_start: 0.8296 (mm-30) cc_final: 0.7897 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8591 (pttt) cc_final: 0.8129 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7315 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8118 (mm110) cc_final: 0.7713 (mp10) REVERT: 0d 104 PHE cc_start: 0.6354 (m-10) cc_final: 0.5987 (m-80) REVERT: 0d 106 LEU cc_start: 0.8463 (mt) cc_final: 0.7967 (mt) REVERT: 0d 112 MET cc_start: 0.5140 (mtp) cc_final: 0.4836 (ttm) REVERT: 0d 133 THR cc_start: 0.8554 (p) cc_final: 0.8197 (t) REVERT: 0d 135 GLU cc_start: 0.7947 (tm-30) cc_final: 0.7363 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8174 (mm-30) cc_final: 0.7826 (mm-30) REVERT: 0d 170 SER cc_start: 0.8654 (m) cc_final: 0.8263 (t) REVERT: 0d 172 LYS cc_start: 0.8673 (mmtt) cc_final: 0.8235 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8570 (mmtt) cc_final: 0.8343 (mmtp) REVERT: 0d 248 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7033 (mm-30) REVERT: 0d 262 GLU cc_start: 0.8082 (tt0) cc_final: 0.7738 (tt0) REVERT: 0d 266 GLU cc_start: 0.8457 (mm-30) cc_final: 0.7963 (mm-30) REVERT: 0d 282 TYR cc_start: 0.6924 (p90) cc_final: 0.6646 (p90) REVERT: 0e 40 GLU cc_start: 0.7967 (tp30) cc_final: 0.7647 (tt0) REVERT: 0e 54 GLU cc_start: 0.8269 (mm-30) cc_final: 0.8025 (mm-30) REVERT: 0e 67 LYS cc_start: 0.8548 (tttm) cc_final: 0.8177 (ttmm) REVERT: 0e 103 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7408 (mm-30) REVERT: 0e 117 MET cc_start: 0.7991 (mtm) cc_final: 0.7726 (mtt) REVERT: 0e 143 GLU cc_start: 0.7663 (tp30) cc_final: 0.7433 (tp30) REVERT: 0e 146 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7753 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8335 (mm) cc_final: 0.7962 (mt) REVERT: 0e 170 SER cc_start: 0.8700 (m) cc_final: 0.8130 (p) REVERT: 0e 172 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8210 (mmmm) REVERT: 0e 200 LYS cc_start: 0.9107 (tttt) cc_final: 0.8615 (mmmt) REVERT: 0e 209 LYS cc_start: 0.8770 (mmtt) cc_final: 0.8368 (mttm) REVERT: 0e 262 GLU cc_start: 0.8157 (tt0) cc_final: 0.7765 (tt0) REVERT: 0e 266 GLU cc_start: 0.8481 (mm-30) cc_final: 0.7835 (mm-30) REVERT: 0e 270 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7716 (mt-10) REVERT: 0e 282 TYR cc_start: 0.6543 (p90) cc_final: 0.6090 (p90) REVERT: 0f 54 GLU cc_start: 0.8418 (tp30) cc_final: 0.8153 (mm-30) REVERT: 0f 67 LYS cc_start: 0.8341 (ttmm) cc_final: 0.7898 (ttmm) REVERT: 0f 133 THR cc_start: 0.8537 (p) cc_final: 0.8232 (t) REVERT: 0f 135 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7631 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7556 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7605 (tp30) cc_final: 0.7212 (tp30) REVERT: 0f 146 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7624 (mm-30) REVERT: 0f 153 ASN cc_start: 0.8564 (m-40) cc_final: 0.8302 (t0) REVERT: 0f 157 THR cc_start: 0.9091 (p) cc_final: 0.8715 (t) REVERT: 0f 169 LEU cc_start: 0.8306 (tp) cc_final: 0.8062 (tt) REVERT: 0f 170 SER cc_start: 0.8672 (m) cc_final: 0.8099 (p) REVERT: 0f 172 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8301 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8333 (t80) cc_final: 0.7967 (t80) REVERT: 0f 191 LEU cc_start: 0.8472 (tp) cc_final: 0.8217 (mt) REVERT: 0f 196 ILE cc_start: 0.8850 (mt) cc_final: 0.8456 (tt) REVERT: 0f 209 LYS cc_start: 0.8887 (mmtt) cc_final: 0.8567 (mttp) REVERT: 0f 210 LEU cc_start: 0.8642 (mt) cc_final: 0.8413 (mt) REVERT: 0f 257 PHE cc_start: 0.8913 (m-10) cc_final: 0.8667 (m-10) REVERT: 0f 262 GLU cc_start: 0.7988 (tt0) cc_final: 0.7728 (tt0) REVERT: 0f 266 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7821 (mm-30) REVERT: 0f 279 LYS cc_start: 0.8630 (pttt) cc_final: 0.8173 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8532 (mtt180) cc_final: 0.8261 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7296 (mm-30) REVERT: 0g 67 LYS cc_start: 0.8423 (tttp) cc_final: 0.8179 (ttmp) REVERT: 0g 133 THR cc_start: 0.8560 (p) cc_final: 0.8204 (t) REVERT: 0g 135 GLU cc_start: 0.7880 (tm-30) cc_final: 0.7299 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7853 (mm-30) REVERT: 0g 169 LEU cc_start: 0.8300 (tp) cc_final: 0.8031 (tt) REVERT: 0g 170 SER cc_start: 0.8698 (m) cc_final: 0.8303 (t) REVERT: 0g 172 LYS cc_start: 0.8694 (mmtt) cc_final: 0.8228 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8598 (mmtt) cc_final: 0.8365 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7171 (mm-30) REVERT: 0g 262 GLU cc_start: 0.8093 (tt0) cc_final: 0.7718 (tt0) REVERT: 0g 266 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8007 (mm-30) REVERT: 0h 37 GLN cc_start: 0.8536 (pp30) cc_final: 0.8284 (pp30) REVERT: 0h 40 GLU cc_start: 0.7972 (tp30) cc_final: 0.7648 (tt0) REVERT: 0h 67 LYS cc_start: 0.8354 (ttmm) cc_final: 0.7865 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8196 (mtt-85) cc_final: 0.7693 (mtt-85) REVERT: 0h 117 MET cc_start: 0.8006 (mtm) cc_final: 0.7721 (mtt) REVERT: 0h 140 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7429 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7652 (tp30) cc_final: 0.7125 (tp30) REVERT: 0h 146 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7552 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8351 (mm) cc_final: 0.7929 (mt) REVERT: 0h 169 LEU cc_start: 0.8170 (tp) cc_final: 0.7932 (tt) REVERT: 0h 170 SER cc_start: 0.8782 (m) cc_final: 0.8273 (p) REVERT: 0h 172 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8253 (mmmm) REVERT: 0h 177 GLN cc_start: 0.8220 (mm-40) cc_final: 0.7855 (mp10) REVERT: 0h 196 ILE cc_start: 0.8824 (mt) cc_final: 0.8449 (tt) REVERT: 0h 200 LYS cc_start: 0.9104 (tttt) cc_final: 0.8608 (mmmt) REVERT: 0h 228 LYS cc_start: 0.8056 (mttm) cc_final: 0.7840 (tppt) REVERT: 0h 249 GLN cc_start: 0.8741 (tt0) cc_final: 0.8482 (tt0) REVERT: 0h 262 GLU cc_start: 0.8083 (tt0) cc_final: 0.7748 (tt0) REVERT: 0h 266 GLU cc_start: 0.8485 (mm-30) cc_final: 0.8048 (mm-30) REVERT: 0h 282 TYR cc_start: 0.6558 (p90) cc_final: 0.6172 (p90) REVERT: 0i 67 LYS cc_start: 0.8335 (ttmm) cc_final: 0.7940 (ttmm) REVERT: 0i 105 LYS cc_start: 0.8710 (tttt) cc_final: 0.8455 (tttt) REVERT: 0i 117 MET cc_start: 0.7816 (mtm) cc_final: 0.7580 (mtt) REVERT: 0i 133 THR cc_start: 0.8542 (p) cc_final: 0.8216 (t) REVERT: 0i 135 GLU cc_start: 0.7975 (tm-30) cc_final: 0.7551 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7629 (tp30) cc_final: 0.7199 (tp30) REVERT: 0i 146 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7634 (mm-30) REVERT: 0i 153 ASN cc_start: 0.8558 (m-40) cc_final: 0.8341 (t0) REVERT: 0i 157 THR cc_start: 0.9110 (p) cc_final: 0.8717 (t) REVERT: 0i 162 ARG cc_start: 0.7931 (mtt-85) cc_final: 0.7463 (mtt-85) REVERT: 0i 169 LEU cc_start: 0.8338 (tp) cc_final: 0.8095 (tt) REVERT: 0i 170 SER cc_start: 0.8638 (m) cc_final: 0.8051 (p) REVERT: 0i 172 LYS cc_start: 0.8841 (mmtt) cc_final: 0.8319 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8349 (t80) cc_final: 0.8025 (t80) REVERT: 0i 191 LEU cc_start: 0.8519 (tp) cc_final: 0.8233 (mt) REVERT: 0i 209 LYS cc_start: 0.8902 (mmtt) cc_final: 0.8578 (mttp) REVERT: 0i 262 GLU cc_start: 0.8054 (tt0) cc_final: 0.7743 (tt0) REVERT: 0i 266 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7850 (mm-30) REVERT: 0i 279 LYS cc_start: 0.8600 (pttt) cc_final: 0.8223 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8585 (mtt180) cc_final: 0.8291 (mtt-85) REVERT: 0j 14 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7292 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8043 (mm110) cc_final: 0.7753 (mp10) REVERT: 0j 104 PHE cc_start: 0.6371 (m-10) cc_final: 0.6061 (m-80) REVERT: 0j 112 MET cc_start: 0.5247 (mtp) cc_final: 0.5021 (ptp) REVERT: 0j 133 THR cc_start: 0.8560 (p) cc_final: 0.8213 (t) REVERT: 0j 135 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7351 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7821 (mm-30) REVERT: 0j 169 LEU cc_start: 0.8291 (tp) cc_final: 0.8024 (tt) REVERT: 0j 170 SER cc_start: 0.8693 (m) cc_final: 0.8314 (t) REVERT: 0j 172 LYS cc_start: 0.8686 (mmtt) cc_final: 0.8209 (mmmm) REVERT: 0j 209 LYS cc_start: 0.8599 (mmtt) cc_final: 0.8376 (mmtp) REVERT: 0j 248 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7116 (mm-30) REVERT: 0j 262 GLU cc_start: 0.8097 (tt0) cc_final: 0.7740 (tt0) REVERT: 0j 266 GLU cc_start: 0.8415 (mm-30) cc_final: 0.7957 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8606 (mm-40) cc_final: 0.8376 (mm110) REVERT: 0k 37 GLN cc_start: 0.8527 (pp30) cc_final: 0.8288 (pp30) REVERT: 0k 40 GLU cc_start: 0.7978 (tp30) cc_final: 0.7640 (tt0) REVERT: 0k 67 LYS cc_start: 0.8323 (ttmm) cc_final: 0.7780 (ttmm) REVERT: 0k 84 ARG cc_start: 0.8191 (mtt-85) cc_final: 0.7695 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7436 (mm-30) REVERT: 0k 117 MET cc_start: 0.8023 (mtm) cc_final: 0.7736 (mtt) REVERT: 0k 143 GLU cc_start: 0.7663 (tp30) cc_final: 0.7398 (tp30) REVERT: 0k 146 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7587 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8340 (mm) cc_final: 0.7915 (mt) REVERT: 0k 169 LEU cc_start: 0.8117 (tp) cc_final: 0.7899 (tt) REVERT: 0k 170 SER cc_start: 0.8793 (m) cc_final: 0.8281 (p) REVERT: 0k 172 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8260 (mmmm) REVERT: 0k 177 GLN cc_start: 0.8233 (mm-40) cc_final: 0.7856 (mp10) REVERT: 0k 196 ILE cc_start: 0.8822 (mt) cc_final: 0.8385 (tt) REVERT: 0k 200 LYS cc_start: 0.9111 (tttt) cc_final: 0.8605 (mmmt) REVERT: 0k 209 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8344 (mttm) REVERT: 0k 228 LYS cc_start: 0.8047 (mttm) cc_final: 0.7804 (tppt) REVERT: 0k 249 GLN cc_start: 0.8730 (tt0) cc_final: 0.8394 (tt0) REVERT: 0k 262 GLU cc_start: 0.8130 (tt0) cc_final: 0.7769 (tt0) REVERT: 0k 266 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8025 (mm-30) REVERT: 0k 282 TYR cc_start: 0.6526 (p90) cc_final: 0.6144 (p90) REVERT: 0l 42 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7691 (mt-10) REVERT: 0l 54 GLU cc_start: 0.8368 (tp30) cc_final: 0.8086 (mm-30) REVERT: 0l 67 LYS cc_start: 0.8322 (ttmm) cc_final: 0.7879 (ttmm) REVERT: 0l 84 ARG cc_start: 0.8217 (mtt-85) cc_final: 0.7567 (mtt-85) REVERT: 0l 117 MET cc_start: 0.7859 (mtm) cc_final: 0.7629 (mtt) REVERT: 0l 133 THR cc_start: 0.8558 (p) cc_final: 0.8251 (t) REVERT: 0l 135 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7628 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7555 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7623 (tp30) cc_final: 0.7207 (tp30) REVERT: 0l 145 LYS cc_start: 0.8663 (tptp) cc_final: 0.8399 (tptp) REVERT: 0l 146 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7598 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8704 (t0) cc_final: 0.8201 (t0) REVERT: 0l 157 THR cc_start: 0.9110 (p) cc_final: 0.8736 (t) REVERT: 0l 169 LEU cc_start: 0.8299 (tp) cc_final: 0.8078 (tt) REVERT: 0l 170 SER cc_start: 0.8617 (m) cc_final: 0.8054 (p) REVERT: 0l 172 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8284 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8338 (t80) cc_final: 0.7936 (t80) REVERT: 0l 201 THR cc_start: 0.9089 (m) cc_final: 0.8701 (t) REVERT: 0l 209 LYS cc_start: 0.8913 (mmtt) cc_final: 0.8581 (mttp) REVERT: 0l 266 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7867 (mm-30) REVERT: 0l 279 LYS cc_start: 0.8592 (pttt) cc_final: 0.8153 (ptmm) outliers start: 96 outliers final: 80 residues processed: 1160 average time/residue: 0.1917 time to fit residues: 334.1493 Evaluate side-chains 1150 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1069 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 25 ILE Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 74 ILE Chi-restraints excluded: chain 0a residue 100 TYR Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 217 VAL Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 165 ASP Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 74 ILE Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 191 LEU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 100 TYR Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 219 ASN Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 18 GLN Chi-restraints excluded: chain 0g residue 74 ILE Chi-restraints excluded: chain 0g residue 100 TYR Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 126 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 191 LEU Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 70 VAL Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 195 SER Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 74 ILE Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 191 LEU Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 78 optimal weight: 0.9990 chunk 207 optimal weight: 0.9980 chunk 72 optimal weight: 0.5980 chunk 194 optimal weight: 0.0370 chunk 190 optimal weight: 0.6980 chunk 309 optimal weight: 0.7980 chunk 118 optimal weight: 0.9980 chunk 258 optimal weight: 0.6980 chunk 199 optimal weight: 0.9980 chunk 270 optimal weight: 0.6980 chunk 202 optimal weight: 0.7980 overall best weight: 0.5458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0b 18 GLN 0b 59 GLN 0b 155 GLN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 18 GLN 0h 59 GLN 0h 155 GLN 0k 59 GLN 0k 155 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.113860 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.101953 restraints weight = 46173.126| |-----------------------------------------------------------------------------| r_work (start): 0.3330 rms_B_bonded: 2.43 r_work: 0.3184 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3184 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.5991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 26532 Z= 0.239 Angle : 0.635 8.461 35952 Z= 0.341 Chirality : 0.047 0.164 3864 Planarity : 0.004 0.037 4704 Dihedral : 5.681 45.973 3468 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.72 % Favored : 96.25 % Rotamer: Outliers : 3.99 % Allowed : 21.05 % Favored : 74.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: -0.26 (0.15), residues: 3120 helix: 1.24 (0.13), residues: 1488 sheet: -2.32 (0.23), residues: 372 loop : -1.15 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG0c 261 TYR 0.024 0.002 TYR0j 175 PHE 0.033 0.002 PHE0h 104 TRP 0.010 0.001 TRP0h 23 HIS 0.005 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00517 (26532) covalent geometry : angle 0.63475 (35952) hydrogen bonds : bond 0.05081 ( 1316) hydrogen bonds : angle 5.01893 ( 3804) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1217 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1104 time to evaluate : 0.870 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7358 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7956 (mp10) cc_final: 0.7605 (mp10) REVERT: 0a 22 ARG cc_start: 0.8387 (mtm-85) cc_final: 0.7988 (mtp85) REVERT: 0a 67 LYS cc_start: 0.8456 (tttp) cc_final: 0.8157 (ttmp) REVERT: 0a 112 MET cc_start: 0.5225 (mtp) cc_final: 0.5005 (ptp) REVERT: 0a 133 THR cc_start: 0.8636 (p) cc_final: 0.8270 (t) REVERT: 0a 135 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7302 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7777 (mm-30) REVERT: 0a 169 LEU cc_start: 0.8290 (tp) cc_final: 0.8008 (tt) REVERT: 0a 170 SER cc_start: 0.8700 (m) cc_final: 0.8310 (t) REVERT: 0a 172 LYS cc_start: 0.8759 (mmtt) cc_final: 0.8324 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8668 (mmtt) cc_final: 0.8392 (mmtp) REVERT: 0a 228 LYS cc_start: 0.7848 (mttm) cc_final: 0.7401 (mttm) REVERT: 0a 248 GLU cc_start: 0.7774 (mm-30) cc_final: 0.6902 (mm-30) REVERT: 0a 262 GLU cc_start: 0.8026 (tt0) cc_final: 0.7694 (tt0) REVERT: 0a 266 GLU cc_start: 0.8460 (mm-30) cc_final: 0.8037 (mm-30) REVERT: 0a 270 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7647 (tt0) REVERT: 0a 282 TYR cc_start: 0.6876 (p90) cc_final: 0.6649 (p90) REVERT: 0b 40 GLU cc_start: 0.7990 (tp30) cc_final: 0.7658 (tt0) REVERT: 0b 67 LYS cc_start: 0.8471 (tttm) cc_final: 0.8121 (ttmm) REVERT: 0b 103 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7553 (mm-30) REVERT: 0b 117 MET cc_start: 0.8052 (mtm) cc_final: 0.7788 (mtt) REVERT: 0b 143 GLU cc_start: 0.7711 (tp30) cc_final: 0.7312 (tp30) REVERT: 0b 146 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7604 (mm-30) REVERT: 0b 168 GLN cc_start: 0.8247 (tp-100) cc_final: 0.7994 (tp40) REVERT: 0b 170 SER cc_start: 0.8754 (m) cc_final: 0.8176 (p) REVERT: 0b 172 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8269 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8874 (mt) cc_final: 0.8400 (tt) REVERT: 0b 209 LYS cc_start: 0.8766 (mmtt) cc_final: 0.8354 (mttm) REVERT: 0b 262 GLU cc_start: 0.8070 (tt0) cc_final: 0.7712 (tt0) REVERT: 0b 266 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8050 (mm-30) REVERT: 0b 277 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7976 (tppt) REVERT: 0b 282 TYR cc_start: 0.6473 (p90) cc_final: 0.6017 (p90) REVERT: 0c 16 GLN cc_start: 0.8634 (mm110) cc_final: 0.7850 (mm-40) REVERT: 0c 67 LYS cc_start: 0.8251 (ttmm) cc_final: 0.7785 (ttmm) REVERT: 0c 84 ARG cc_start: 0.8204 (mtt-85) cc_final: 0.7489 (mtt-85) REVERT: 0c 117 MET cc_start: 0.7927 (mtm) cc_final: 0.7725 (mtt) REVERT: 0c 133 THR cc_start: 0.8493 (p) cc_final: 0.8175 (t) REVERT: 0c 135 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7597 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7521 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7625 (tp30) cc_final: 0.7194 (tp30) REVERT: 0c 146 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7313 (mm-30) REVERT: 0c 157 THR cc_start: 0.9131 (p) cc_final: 0.8720 (t) REVERT: 0c 169 LEU cc_start: 0.8338 (tp) cc_final: 0.8082 (tt) REVERT: 0c 170 SER cc_start: 0.8653 (m) cc_final: 0.8066 (p) REVERT: 0c 172 LYS cc_start: 0.8848 (mmtt) cc_final: 0.8320 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8328 (t80) cc_final: 0.7944 (t80) REVERT: 0c 191 LEU cc_start: 0.8541 (tp) cc_final: 0.8279 (mt) REVERT: 0c 200 LYS cc_start: 0.9045 (tttt) cc_final: 0.8687 (tptt) REVERT: 0c 209 LYS cc_start: 0.8930 (mmtt) cc_final: 0.8595 (mttp) REVERT: 0c 228 LYS cc_start: 0.8094 (OUTLIER) cc_final: 0.7830 (tttt) REVERT: 0c 262 GLU cc_start: 0.7968 (tt0) cc_final: 0.7667 (tt0) REVERT: 0c 266 GLU cc_start: 0.8335 (mm-30) cc_final: 0.7927 (mm-30) REVERT: 0c 277 LYS cc_start: 0.8353 (mmmt) cc_final: 0.8075 (tppt) REVERT: 0c 279 LYS cc_start: 0.8473 (pttt) cc_final: 0.8102 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7299 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8092 (mm110) cc_final: 0.7689 (mp10) REVERT: 0d 104 PHE cc_start: 0.6135 (m-10) cc_final: 0.5889 (m-80) REVERT: 0d 106 LEU cc_start: 0.8566 (mt) cc_final: 0.8320 (mt) REVERT: 0d 112 MET cc_start: 0.5144 (mtp) cc_final: 0.4832 (ttm) REVERT: 0d 133 THR cc_start: 0.8613 (p) cc_final: 0.8251 (t) REVERT: 0d 135 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7318 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7843 (mm-30) REVERT: 0d 170 SER cc_start: 0.8682 (m) cc_final: 0.8301 (t) REVERT: 0d 209 LYS cc_start: 0.8621 (mmtt) cc_final: 0.8345 (mmtp) REVERT: 0d 228 LYS cc_start: 0.7856 (mttm) cc_final: 0.7431 (mttm) REVERT: 0d 248 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7132 (mm-30) REVERT: 0d 255 THR cc_start: 0.8756 (m) cc_final: 0.8194 (p) REVERT: 0d 262 GLU cc_start: 0.8072 (tt0) cc_final: 0.7708 (tt0) REVERT: 0d 266 GLU cc_start: 0.8418 (mm-30) cc_final: 0.7948 (mm-30) REVERT: 0d 282 TYR cc_start: 0.6915 (p90) cc_final: 0.6691 (p90) REVERT: 0e 40 GLU cc_start: 0.8045 (tp30) cc_final: 0.7671 (tt0) REVERT: 0e 54 GLU cc_start: 0.8279 (mm-30) cc_final: 0.7994 (mm-30) REVERT: 0e 67 LYS cc_start: 0.8500 (tttm) cc_final: 0.8133 (ttmm) REVERT: 0e 89 GLN cc_start: 0.7947 (mm110) cc_final: 0.7709 (mm-40) REVERT: 0e 101 GLN cc_start: 0.8193 (pm20) cc_final: 0.7985 (pm20) REVERT: 0e 103 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7437 (mm-30) REVERT: 0e 117 MET cc_start: 0.7987 (mtm) cc_final: 0.7730 (mtt) REVERT: 0e 143 GLU cc_start: 0.7719 (tp30) cc_final: 0.7194 (tp30) REVERT: 0e 146 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7569 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8315 (mm) cc_final: 0.7928 (mt) REVERT: 0e 170 SER cc_start: 0.8806 (m) cc_final: 0.8193 (p) REVERT: 0e 172 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8331 (mmtt) REVERT: 0e 177 GLN cc_start: 0.8313 (mm-40) cc_final: 0.7913 (mp10) REVERT: 0e 200 LYS cc_start: 0.9115 (tttt) cc_final: 0.8596 (mmmt) REVERT: 0e 209 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8348 (mttm) REVERT: 0e 228 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7390 (tppt) REVERT: 0e 247 ASP cc_start: 0.7852 (m-30) cc_final: 0.7452 (m-30) REVERT: 0e 253 SER cc_start: 0.8946 (m) cc_final: 0.8567 (p) REVERT: 0e 255 THR cc_start: 0.8846 (m) cc_final: 0.8259 (p) REVERT: 0e 262 GLU cc_start: 0.8166 (tt0) cc_final: 0.7757 (tt0) REVERT: 0e 266 GLU cc_start: 0.8488 (mm-30) cc_final: 0.7840 (mm-30) REVERT: 0e 282 TYR cc_start: 0.6472 (p90) cc_final: 0.6006 (p90) REVERT: 0f 54 GLU cc_start: 0.8357 (tp30) cc_final: 0.8108 (mm-30) REVERT: 0f 84 ARG cc_start: 0.8257 (mtt-85) cc_final: 0.7328 (mtt-85) REVERT: 0f 133 THR cc_start: 0.8468 (p) cc_final: 0.8155 (t) REVERT: 0f 135 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7630 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7520 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7683 (tp30) cc_final: 0.7257 (tp30) REVERT: 0f 146 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7653 (mm-30) REVERT: 0f 157 THR cc_start: 0.9098 (p) cc_final: 0.8726 (t) REVERT: 0f 168 GLN cc_start: 0.8332 (tp-100) cc_final: 0.7880 (tp40) REVERT: 0f 169 LEU cc_start: 0.8346 (tp) cc_final: 0.8102 (tt) REVERT: 0f 170 SER cc_start: 0.8700 (m) cc_final: 0.8111 (p) REVERT: 0f 172 LYS cc_start: 0.8811 (mmtt) cc_final: 0.8314 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8376 (t80) cc_final: 0.7989 (t80) REVERT: 0f 191 LEU cc_start: 0.8497 (tp) cc_final: 0.8222 (mt) REVERT: 0f 196 ILE cc_start: 0.8845 (mt) cc_final: 0.8402 (tt) REVERT: 0f 200 LYS cc_start: 0.9050 (tttt) cc_final: 0.8648 (ttpt) REVERT: 0f 209 LYS cc_start: 0.8914 (mmtt) cc_final: 0.8575 (mttp) REVERT: 0f 257 PHE cc_start: 0.8952 (m-10) cc_final: 0.8644 (m-10) REVERT: 0f 262 GLU cc_start: 0.8044 (tt0) cc_final: 0.7770 (tt0) REVERT: 0f 266 GLU cc_start: 0.8307 (mm-30) cc_final: 0.7912 (mm-30) REVERT: 0f 277 LYS cc_start: 0.8339 (mmmt) cc_final: 0.8065 (tppt) REVERT: 0f 279 LYS cc_start: 0.8494 (pttt) cc_final: 0.8118 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8611 (mtt180) cc_final: 0.8351 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7358 (mm-30) REVERT: 0g 22 ARG cc_start: 0.8335 (mtm-85) cc_final: 0.7963 (mtp85) REVERT: 0g 67 LYS cc_start: 0.8461 (tttp) cc_final: 0.8159 (ttmp) REVERT: 0g 133 THR cc_start: 0.8616 (p) cc_final: 0.8264 (t) REVERT: 0g 135 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7262 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7887 (mm-30) REVERT: 0g 169 LEU cc_start: 0.8286 (tp) cc_final: 0.8012 (tt) REVERT: 0g 170 SER cc_start: 0.8695 (m) cc_final: 0.8305 (t) REVERT: 0g 172 LYS cc_start: 0.8733 (mmtt) cc_final: 0.8292 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8718 (mmtt) cc_final: 0.8428 (mmtp) REVERT: 0g 228 LYS cc_start: 0.7864 (mttm) cc_final: 0.7459 (mttm) REVERT: 0g 248 GLU cc_start: 0.7801 (mm-30) cc_final: 0.6987 (mm-30) REVERT: 0g 262 GLU cc_start: 0.8070 (tt0) cc_final: 0.7711 (tt0) REVERT: 0g 266 GLU cc_start: 0.8468 (mm-30) cc_final: 0.8051 (mm-30) REVERT: 0h 40 GLU cc_start: 0.7993 (tp30) cc_final: 0.7674 (tt0) REVERT: 0h 67 LYS cc_start: 0.8290 (ttmm) cc_final: 0.7802 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8232 (mtt-85) cc_final: 0.7731 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7549 (mm-30) REVERT: 0h 117 MET cc_start: 0.7999 (mtm) cc_final: 0.7735 (mtt) REVERT: 0h 140 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7475 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7668 (tp30) cc_final: 0.7270 (tp30) REVERT: 0h 146 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7597 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8318 (mm) cc_final: 0.7904 (mt) REVERT: 0h 169 LEU cc_start: 0.8193 (tp) cc_final: 0.7903 (tt) REVERT: 0h 170 SER cc_start: 0.8782 (m) cc_final: 0.8217 (p) REVERT: 0h 172 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8266 (mmmm) REVERT: 0h 177 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7881 (mp10) REVERT: 0h 196 ILE cc_start: 0.8887 (mt) cc_final: 0.8395 (tt) REVERT: 0h 200 LYS cc_start: 0.9125 (tttt) cc_final: 0.8608 (mmmt) REVERT: 0h 249 GLN cc_start: 0.8737 (tt0) cc_final: 0.8490 (tt0) REVERT: 0h 255 THR cc_start: 0.8875 (m) cc_final: 0.8280 (p) REVERT: 0h 262 GLU cc_start: 0.8061 (tt0) cc_final: 0.7694 (tt0) REVERT: 0h 266 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8056 (mm-30) REVERT: 0h 282 TYR cc_start: 0.6544 (p90) cc_final: 0.6075 (p90) REVERT: 0i 19 LYS cc_start: 0.8380 (tptt) cc_final: 0.8042 (mttp) REVERT: 0i 84 ARG cc_start: 0.8172 (mtt-85) cc_final: 0.7312 (mtt-85) REVERT: 0i 117 MET cc_start: 0.7900 (mtm) cc_final: 0.7673 (mtt) REVERT: 0i 133 THR cc_start: 0.8492 (p) cc_final: 0.8174 (t) REVERT: 0i 135 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7606 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7656 (tp30) cc_final: 0.7250 (tp30) REVERT: 0i 146 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7643 (mm-30) REVERT: 0i 157 THR cc_start: 0.9119 (p) cc_final: 0.8714 (t) REVERT: 0i 168 GLN cc_start: 0.8315 (tp-100) cc_final: 0.7867 (tp40) REVERT: 0i 169 LEU cc_start: 0.8340 (tp) cc_final: 0.8086 (tt) REVERT: 0i 170 SER cc_start: 0.8665 (m) cc_final: 0.8061 (p) REVERT: 0i 172 LYS cc_start: 0.8844 (mmtt) cc_final: 0.8341 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8371 (t80) cc_final: 0.8007 (t80) REVERT: 0i 191 LEU cc_start: 0.8549 (tp) cc_final: 0.8250 (mt) REVERT: 0i 200 LYS cc_start: 0.9016 (tttt) cc_final: 0.8757 (tptt) REVERT: 0i 209 LYS cc_start: 0.8917 (mmtt) cc_final: 0.8585 (mttp) REVERT: 0i 228 LYS cc_start: 0.8064 (OUTLIER) cc_final: 0.7834 (tttt) REVERT: 0i 262 GLU cc_start: 0.8048 (tt0) cc_final: 0.7711 (tt0) REVERT: 0i 266 GLU cc_start: 0.8315 (mm-30) cc_final: 0.7901 (mm-30) REVERT: 0i 277 LYS cc_start: 0.8330 (mmmt) cc_final: 0.8046 (tppt) REVERT: 0i 283 ASP cc_start: 0.6687 (OUTLIER) cc_final: 0.6387 (p0) REVERT: 0j 10 ARG cc_start: 0.8643 (mtt180) cc_final: 0.8327 (mtt-85) REVERT: 0j 14 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7259 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8038 (mm110) cc_final: 0.7671 (mp10) REVERT: 0j 22 ARG cc_start: 0.8359 (mtm-85) cc_final: 0.7987 (mtp85) REVERT: 0j 104 PHE cc_start: 0.6032 (m-10) cc_final: 0.5741 (m-80) REVERT: 0j 133 THR cc_start: 0.8627 (p) cc_final: 0.8271 (t) REVERT: 0j 135 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7300 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7857 (mm-30) REVERT: 0j 169 LEU cc_start: 0.8315 (tp) cc_final: 0.8043 (tt) REVERT: 0j 170 SER cc_start: 0.8711 (m) cc_final: 0.8342 (t) REVERT: 0j 172 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8302 (mmmm) REVERT: 0j 209 LYS cc_start: 0.8620 (mmtt) cc_final: 0.8344 (mmtp) REVERT: 0j 228 LYS cc_start: 0.7883 (mttm) cc_final: 0.7604 (mmmm) REVERT: 0j 248 GLU cc_start: 0.7784 (mm-30) cc_final: 0.6933 (mm-30) REVERT: 0j 262 GLU cc_start: 0.8061 (tt0) cc_final: 0.7698 (tt0) REVERT: 0j 266 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7981 (mm-30) REVERT: 0k 40 GLU cc_start: 0.8012 (tp30) cc_final: 0.7677 (tt0) REVERT: 0k 67 LYS cc_start: 0.8362 (ttmm) cc_final: 0.7782 (ttmm) REVERT: 0k 68 ASP cc_start: 0.7687 (t0) cc_final: 0.7380 (t0) REVERT: 0k 84 ARG cc_start: 0.8222 (mtt-85) cc_final: 0.7751 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7567 (mm-30) REVERT: 0k 117 MET cc_start: 0.8015 (mtm) cc_final: 0.7756 (mtt) REVERT: 0k 143 GLU cc_start: 0.7652 (tp30) cc_final: 0.7146 (tp30) REVERT: 0k 146 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7672 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8324 (mm) cc_final: 0.7908 (mt) REVERT: 0k 168 GLN cc_start: 0.8318 (tp-100) cc_final: 0.8076 (tp40) REVERT: 0k 169 LEU cc_start: 0.8190 (tp) cc_final: 0.7916 (tt) REVERT: 0k 170 SER cc_start: 0.8807 (m) cc_final: 0.8244 (p) REVERT: 0k 172 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8268 (mmmm) REVERT: 0k 196 ILE cc_start: 0.8886 (mt) cc_final: 0.8389 (tt) REVERT: 0k 200 LYS cc_start: 0.9105 (tttt) cc_final: 0.8581 (mmmt) REVERT: 0k 209 LYS cc_start: 0.8767 (mmtt) cc_final: 0.8364 (mttm) REVERT: 0k 255 THR cc_start: 0.8882 (m) cc_final: 0.8282 (p) REVERT: 0k 262 GLU cc_start: 0.8081 (tt0) cc_final: 0.7728 (tt0) REVERT: 0k 266 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8029 (mm-30) REVERT: 0k 282 TYR cc_start: 0.6487 (p90) cc_final: 0.6012 (p90) REVERT: 0l 54 GLU cc_start: 0.8393 (tp30) cc_final: 0.8118 (mm-30) REVERT: 0l 84 ARG cc_start: 0.8172 (mtt-85) cc_final: 0.7526 (mtt-85) REVERT: 0l 117 MET cc_start: 0.7930 (mtm) cc_final: 0.7720 (mtt) REVERT: 0l 133 THR cc_start: 0.8482 (p) cc_final: 0.8166 (t) REVERT: 0l 135 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7630 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7561 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7685 (tp30) cc_final: 0.7262 (tp30) REVERT: 0l 145 LYS cc_start: 0.8620 (tptp) cc_final: 0.8352 (tptp) REVERT: 0l 146 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7564 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8732 (t0) cc_final: 0.8511 (t0) REVERT: 0l 157 THR cc_start: 0.9118 (p) cc_final: 0.8729 (t) REVERT: 0l 168 GLN cc_start: 0.8324 (tp-100) cc_final: 0.7984 (tp40) REVERT: 0l 169 LEU cc_start: 0.8331 (tp) cc_final: 0.8111 (tt) REVERT: 0l 170 SER cc_start: 0.8654 (m) cc_final: 0.8071 (p) REVERT: 0l 172 LYS cc_start: 0.8845 (mmtt) cc_final: 0.8457 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8360 (t80) cc_final: 0.7926 (t80) REVERT: 0l 201 THR cc_start: 0.9099 (m) cc_final: 0.8695 (t) REVERT: 0l 209 LYS cc_start: 0.8934 (mmtt) cc_final: 0.8613 (mttp) REVERT: 0l 228 LYS cc_start: 0.8085 (OUTLIER) cc_final: 0.7811 (tttt) REVERT: 0l 266 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7871 (mm-30) REVERT: 0l 277 LYS cc_start: 0.8362 (mmmt) cc_final: 0.8091 (tppt) REVERT: 0l 279 LYS cc_start: 0.8592 (pttt) cc_final: 0.8155 (ptmm) outliers start: 113 outliers final: 83 residues processed: 1159 average time/residue: 0.1881 time to fit residues: 327.7710 Evaluate side-chains 1185 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1096 time to evaluate : 0.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 25 ILE Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 191 LEU Chi-restraints excluded: chain 0a residue 217 VAL Chi-restraints excluded: chain 0a residue 219 ASN Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0a residue 275 ASN Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 165 ASP Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 219 ASN Chi-restraints excluded: chain 0e residue 228 LYS Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 220 GLU Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 70 VAL Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 228 LYS Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 275 ASN Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 256 VAL Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 263 optimal weight: 0.4980 chunk 107 optimal weight: 0.0970 chunk 143 optimal weight: 0.0970 chunk 179 optimal weight: 0.3980 chunk 21 optimal weight: 0.4980 chunk 269 optimal weight: 0.9980 chunk 191 optimal weight: 0.8980 chunk 175 optimal weight: 0.9980 chunk 306 optimal weight: 0.9990 chunk 213 optimal weight: 0.9990 chunk 199 optimal weight: 0.5980 overall best weight: 0.3176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 155 GLN 0d 124 ASN 0d 152 GLN 0e 16 GLN 0e 59 GLN 0e 155 GLN 0g 124 ASN 0h 16 GLN 0h 155 GLN 0j 124 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.115085 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.103195 restraints weight = 46102.774| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 2.43 r_work: 0.3201 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3201 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.6121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 26532 Z= 0.170 Angle : 0.618 8.148 35952 Z= 0.332 Chirality : 0.046 0.168 3864 Planarity : 0.004 0.035 4704 Dihedral : 5.591 46.586 3468 Min Nonbonded Distance : 2.465 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.91 % Favored : 96.06 % Rotamer: Outliers : 3.64 % Allowed : 22.70 % Favored : 73.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: 3120 helix: 1.57 (0.13), residues: 1488 sheet: -2.18 (0.23), residues: 360 loop : -1.01 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG0c 261 TYR 0.035 0.002 TYR0f 66 PHE 0.032 0.002 PHE0k 104 TRP 0.011 0.001 TRP0k 23 HIS 0.003 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00375 (26532) covalent geometry : angle 0.61813 (35952) hydrogen bonds : bond 0.04662 ( 1316) hydrogen bonds : angle 4.90660 ( 3804) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1195 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1092 time to evaluate : 0.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7189 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7949 (mp10) cc_final: 0.7609 (mp10) REVERT: 0a 67 LYS cc_start: 0.8453 (tttp) cc_final: 0.8067 (tttp) REVERT: 0a 91 THR cc_start: 0.8848 (t) cc_final: 0.8592 (t) REVERT: 0a 133 THR cc_start: 0.8598 (p) cc_final: 0.8212 (t) REVERT: 0a 135 GLU cc_start: 0.7866 (tm-30) cc_final: 0.7236 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7832 (mm-30) REVERT: 0a 170 SER cc_start: 0.8697 (m) cc_final: 0.8275 (t) REVERT: 0a 171 LEU cc_start: 0.8834 (mm) cc_final: 0.8633 (mt) REVERT: 0a 172 LYS cc_start: 0.8754 (mmtt) cc_final: 0.8509 (mmtt) REVERT: 0a 209 LYS cc_start: 0.8680 (mmtt) cc_final: 0.8390 (mmtp) REVERT: 0a 228 LYS cc_start: 0.7789 (mttm) cc_final: 0.7510 (mmmm) REVERT: 0a 248 GLU cc_start: 0.7730 (mm-30) cc_final: 0.6912 (mm-30) REVERT: 0a 251 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7891 (mt-10) REVERT: 0a 262 GLU cc_start: 0.8005 (tt0) cc_final: 0.7676 (tt0) REVERT: 0a 266 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7959 (mm-30) REVERT: 0a 282 TYR cc_start: 0.6851 (p90) cc_final: 0.6647 (p90) REVERT: 0b 67 LYS cc_start: 0.8487 (tttm) cc_final: 0.7912 (ttmm) REVERT: 0b 103 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7548 (mm-30) REVERT: 0b 117 MET cc_start: 0.7929 (mtm) cc_final: 0.7679 (mtt) REVERT: 0b 143 GLU cc_start: 0.7710 (tp30) cc_final: 0.7201 (tp30) REVERT: 0b 146 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7557 (mm-30) REVERT: 0b 170 SER cc_start: 0.8660 (m) cc_final: 0.8103 (p) REVERT: 0b 172 LYS cc_start: 0.8680 (mmtt) cc_final: 0.8229 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8866 (mt) cc_final: 0.8377 (tt) REVERT: 0b 209 LYS cc_start: 0.8755 (mmtt) cc_final: 0.8330 (mttm) REVERT: 0b 249 GLN cc_start: 0.8736 (tt0) cc_final: 0.8432 (tt0) REVERT: 0b 255 THR cc_start: 0.8784 (m) cc_final: 0.8305 (p) REVERT: 0b 262 GLU cc_start: 0.8034 (tt0) cc_final: 0.7674 (tt0) REVERT: 0b 266 GLU cc_start: 0.8477 (mm-30) cc_final: 0.8009 (mm-30) REVERT: 0b 270 GLU cc_start: 0.8093 (tt0) cc_final: 0.7650 (tt0) REVERT: 0b 277 LYS cc_start: 0.8246 (OUTLIER) cc_final: 0.7970 (tppt) REVERT: 0b 282 TYR cc_start: 0.6443 (p90) cc_final: 0.6007 (p90) REVERT: 0c 67 LYS cc_start: 0.8214 (ttmm) cc_final: 0.8014 (ttmm) REVERT: 0c 84 ARG cc_start: 0.8130 (mtt-85) cc_final: 0.7465 (mtt-85) REVERT: 0c 117 MET cc_start: 0.7883 (mtm) cc_final: 0.7660 (mtt) REVERT: 0c 133 THR cc_start: 0.8458 (p) cc_final: 0.8155 (t) REVERT: 0c 135 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7462 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7472 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7645 (tp30) cc_final: 0.7215 (tp30) REVERT: 0c 146 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7619 (mm-30) REVERT: 0c 157 THR cc_start: 0.9088 (p) cc_final: 0.8729 (t) REVERT: 0c 162 ARG cc_start: 0.7983 (mtt-85) cc_final: 0.7598 (mtt-85) REVERT: 0c 168 GLN cc_start: 0.8283 (tp-100) cc_final: 0.7883 (tp40) REVERT: 0c 169 LEU cc_start: 0.8291 (tp) cc_final: 0.8072 (tt) REVERT: 0c 170 SER cc_start: 0.8654 (m) cc_final: 0.8064 (p) REVERT: 0c 172 LYS cc_start: 0.8842 (mmtt) cc_final: 0.8462 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8357 (t80) cc_final: 0.7949 (t80) REVERT: 0c 191 LEU cc_start: 0.8539 (tp) cc_final: 0.8292 (mt) REVERT: 0c 209 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8586 (mttp) REVERT: 0c 210 LEU cc_start: 0.8869 (mt) cc_final: 0.8630 (mt) REVERT: 0c 262 GLU cc_start: 0.7980 (tt0) cc_final: 0.7717 (tt0) REVERT: 0c 266 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7906 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8518 (pttt) cc_final: 0.8101 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7302 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7968 (mm110) cc_final: 0.7541 (mp10) REVERT: 0d 104 PHE cc_start: 0.6175 (m-10) cc_final: 0.5932 (m-80) REVERT: 0d 106 LEU cc_start: 0.8549 (mt) cc_final: 0.8310 (mt) REVERT: 0d 112 MET cc_start: 0.4970 (mtp) cc_final: 0.4730 (ttm) REVERT: 0d 124 ASN cc_start: 0.8524 (OUTLIER) cc_final: 0.8322 (p0) REVERT: 0d 133 THR cc_start: 0.8563 (p) cc_final: 0.8194 (t) REVERT: 0d 146 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7880 (mm-30) REVERT: 0d 170 SER cc_start: 0.8688 (m) cc_final: 0.8302 (t) REVERT: 0d 209 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8428 (mmtp) REVERT: 0d 220 GLU cc_start: 0.8531 (tt0) cc_final: 0.8317 (tp30) REVERT: 0d 228 LYS cc_start: 0.7820 (mttm) cc_final: 0.7528 (mmmm) REVERT: 0d 248 GLU cc_start: 0.7764 (mm-30) cc_final: 0.6495 (mm-30) REVERT: 0d 251 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7615 (pt0) REVERT: 0d 255 THR cc_start: 0.8653 (m) cc_final: 0.8160 (p) REVERT: 0d 262 GLU cc_start: 0.8045 (tt0) cc_final: 0.7681 (tt0) REVERT: 0d 266 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7897 (mm-30) REVERT: 0e 40 GLU cc_start: 0.8006 (tp30) cc_final: 0.7679 (tt0) REVERT: 0e 67 LYS cc_start: 0.8464 (tttm) cc_final: 0.8097 (ttmm) REVERT: 0e 89 GLN cc_start: 0.7930 (mm110) cc_final: 0.7719 (mm110) REVERT: 0e 103 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7544 (mm-30) REVERT: 0e 117 MET cc_start: 0.7787 (mtm) cc_final: 0.7557 (mtt) REVERT: 0e 143 GLU cc_start: 0.7681 (tp30) cc_final: 0.7184 (tp30) REVERT: 0e 146 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7594 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8329 (mm) cc_final: 0.7958 (mt) REVERT: 0e 170 SER cc_start: 0.8801 (m) cc_final: 0.8202 (p) REVERT: 0e 172 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8308 (mmtt) REVERT: 0e 209 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8345 (mttm) REVERT: 0e 228 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7739 (tppt) REVERT: 0e 253 SER cc_start: 0.8936 (m) cc_final: 0.8568 (p) REVERT: 0e 255 THR cc_start: 0.8678 (m) cc_final: 0.8155 (p) REVERT: 0e 262 GLU cc_start: 0.8103 (tt0) cc_final: 0.7646 (tt0) REVERT: 0e 266 GLU cc_start: 0.8515 (mm-30) cc_final: 0.7850 (mm-30) REVERT: 0e 267 LYS cc_start: 0.8925 (mmtt) cc_final: 0.8629 (tptt) REVERT: 0e 282 TYR cc_start: 0.6496 (p90) cc_final: 0.6049 (p90) REVERT: 0f 54 GLU cc_start: 0.8369 (tp30) cc_final: 0.8134 (mm-30) REVERT: 0f 84 ARG cc_start: 0.7930 (mtt-85) cc_final: 0.7323 (mtt-85) REVERT: 0f 133 THR cc_start: 0.8430 (p) cc_final: 0.8108 (t) REVERT: 0f 135 GLU cc_start: 0.7953 (tm-30) cc_final: 0.7506 (tm-30) REVERT: 0f 143 GLU cc_start: 0.7637 (tp30) cc_final: 0.7194 (tp30) REVERT: 0f 146 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7645 (mm-30) REVERT: 0f 157 THR cc_start: 0.9095 (p) cc_final: 0.8745 (t) REVERT: 0f 168 GLN cc_start: 0.8307 (tp-100) cc_final: 0.7956 (tp40) REVERT: 0f 169 LEU cc_start: 0.8335 (tp) cc_final: 0.8109 (tt) REVERT: 0f 170 SER cc_start: 0.8702 (m) cc_final: 0.8103 (p) REVERT: 0f 172 LYS cc_start: 0.8824 (mmtt) cc_final: 0.8498 (mtpp) REVERT: 0f 175 TYR cc_start: 0.8443 (t80) cc_final: 0.8084 (t80) REVERT: 0f 191 LEU cc_start: 0.8487 (tp) cc_final: 0.8219 (mt) REVERT: 0f 196 ILE cc_start: 0.8826 (mt) cc_final: 0.8378 (tt) REVERT: 0f 209 LYS cc_start: 0.8919 (mmtt) cc_final: 0.8557 (mttp) REVERT: 0f 210 LEU cc_start: 0.8824 (mt) cc_final: 0.8574 (mt) REVERT: 0f 257 PHE cc_start: 0.8923 (m-10) cc_final: 0.8631 (m-10) REVERT: 0f 262 GLU cc_start: 0.7966 (tt0) cc_final: 0.7702 (tt0) REVERT: 0f 266 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7894 (mm-30) REVERT: 0f 279 LYS cc_start: 0.8512 (pttt) cc_final: 0.8117 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8547 (mtt180) cc_final: 0.8275 (mtt180) REVERT: 0g 14 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7308 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7999 (mp10) cc_final: 0.7687 (mp10) REVERT: 0g 19 LYS cc_start: 0.8269 (tttt) cc_final: 0.8005 (ttmt) REVERT: 0g 67 LYS cc_start: 0.8447 (tttp) cc_final: 0.8063 (tttp) REVERT: 0g 133 THR cc_start: 0.8577 (p) cc_final: 0.8205 (t) REVERT: 0g 135 GLU cc_start: 0.7934 (tm-30) cc_final: 0.7291 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7887 (mm-30) REVERT: 0g 170 SER cc_start: 0.8686 (m) cc_final: 0.8295 (t) REVERT: 0g 200 LYS cc_start: 0.9080 (tttt) cc_final: 0.8597 (mmmt) REVERT: 0g 209 LYS cc_start: 0.8712 (mmtt) cc_final: 0.8412 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7736 (mm-30) cc_final: 0.6505 (mm-30) REVERT: 0g 251 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7541 (pt0) REVERT: 0g 255 THR cc_start: 0.8657 (m) cc_final: 0.8208 (p) REVERT: 0g 262 GLU cc_start: 0.8040 (tt0) cc_final: 0.7697 (tt0) REVERT: 0g 266 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 0h 67 LYS cc_start: 0.8345 (ttmm) cc_final: 0.7756 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8221 (mtt-85) cc_final: 0.7620 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7563 (mm-30) REVERT: 0h 105 LYS cc_start: 0.8733 (mttt) cc_final: 0.8203 (mtpt) REVERT: 0h 117 MET cc_start: 0.7788 (mtm) cc_final: 0.7533 (mtt) REVERT: 0h 140 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7439 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7651 (tp30) cc_final: 0.7282 (tp30) REVERT: 0h 146 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7594 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8313 (mm) cc_final: 0.7901 (mt) REVERT: 0h 169 LEU cc_start: 0.8189 (tp) cc_final: 0.7925 (tt) REVERT: 0h 170 SER cc_start: 0.8805 (m) cc_final: 0.8210 (p) REVERT: 0h 172 LYS cc_start: 0.8740 (mmtt) cc_final: 0.8414 (mmtt) REVERT: 0h 196 ILE cc_start: 0.8908 (mt) cc_final: 0.8385 (tt) REVERT: 0h 200 LYS cc_start: 0.9123 (tttt) cc_final: 0.8774 (tptt) REVERT: 0h 247 ASP cc_start: 0.7825 (m-30) cc_final: 0.7480 (t0) REVERT: 0h 255 THR cc_start: 0.8623 (m) cc_final: 0.8119 (p) REVERT: 0h 262 GLU cc_start: 0.8044 (tt0) cc_final: 0.7685 (tt0) REVERT: 0h 266 GLU cc_start: 0.8472 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 0h 270 GLU cc_start: 0.8053 (tt0) cc_final: 0.7683 (tt0) REVERT: 0h 282 TYR cc_start: 0.6505 (p90) cc_final: 0.6146 (p90) REVERT: 0i 19 LYS cc_start: 0.8377 (tptt) cc_final: 0.8064 (mttp) REVERT: 0i 84 ARG cc_start: 0.7933 (mtt-85) cc_final: 0.7332 (mtt-85) REVERT: 0i 117 MET cc_start: 0.7875 (mtm) cc_final: 0.7645 (mtt) REVERT: 0i 133 THR cc_start: 0.8459 (p) cc_final: 0.8141 (t) REVERT: 0i 135 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7486 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7651 (tp30) cc_final: 0.7223 (tp30) REVERT: 0i 146 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7620 (mm-30) REVERT: 0i 157 THR cc_start: 0.9082 (p) cc_final: 0.8711 (t) REVERT: 0i 162 ARG cc_start: 0.7974 (mtt-85) cc_final: 0.7587 (mtt-85) REVERT: 0i 168 GLN cc_start: 0.8316 (tp-100) cc_final: 0.7833 (tp40) REVERT: 0i 169 LEU cc_start: 0.8323 (tp) cc_final: 0.8080 (tt) REVERT: 0i 170 SER cc_start: 0.8660 (m) cc_final: 0.8050 (p) REVERT: 0i 172 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8355 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8385 (t80) cc_final: 0.8019 (t80) REVERT: 0i 191 LEU cc_start: 0.8547 (tp) cc_final: 0.8269 (mt) REVERT: 0i 200 LYS cc_start: 0.9043 (tttt) cc_final: 0.8678 (ttpp) REVERT: 0i 209 LYS cc_start: 0.8923 (mmtt) cc_final: 0.8558 (mttp) REVERT: 0i 228 LYS cc_start: 0.8020 (mttp) cc_final: 0.7793 (tttt) REVERT: 0i 248 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7254 (mm-30) REVERT: 0i 262 GLU cc_start: 0.7974 (tt0) cc_final: 0.7655 (tt0) REVERT: 0i 266 GLU cc_start: 0.8273 (mm-30) cc_final: 0.7848 (mm-30) REVERT: 0i 277 LYS cc_start: 0.8326 (mmmt) cc_final: 0.8069 (tppt) REVERT: 0j 10 ARG cc_start: 0.8568 (mtt180) cc_final: 0.8284 (mtt180) REVERT: 0j 14 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7300 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8095 (mm110) cc_final: 0.7634 (mp10) REVERT: 0j 91 THR cc_start: 0.8804 (t) cc_final: 0.8596 (t) REVERT: 0j 104 PHE cc_start: 0.6032 (m-10) cc_final: 0.5747 (m-80) REVERT: 0j 133 THR cc_start: 0.8573 (p) cc_final: 0.8198 (t) REVERT: 0j 135 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7332 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7908 (mm-30) REVERT: 0j 170 SER cc_start: 0.8709 (m) cc_final: 0.8309 (t) REVERT: 0j 171 LEU cc_start: 0.8831 (mm) cc_final: 0.8627 (mt) REVERT: 0j 209 LYS cc_start: 0.8713 (mmtt) cc_final: 0.8423 (mmtp) REVERT: 0j 228 LYS cc_start: 0.7837 (mttm) cc_final: 0.7547 (mmmm) REVERT: 0j 248 GLU cc_start: 0.7719 (mm-30) cc_final: 0.6929 (mm-30) REVERT: 0j 262 GLU cc_start: 0.7996 (tt0) cc_final: 0.7653 (tt0) REVERT: 0j 266 GLU cc_start: 0.8362 (mm-30) cc_final: 0.7960 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8560 (mm-40) cc_final: 0.8283 (mm-40) REVERT: 0k 66 TYR cc_start: 0.7853 (t80) cc_final: 0.7558 (t80) REVERT: 0k 67 LYS cc_start: 0.8234 (ttmm) cc_final: 0.7685 (ttmm) REVERT: 0k 68 ASP cc_start: 0.7663 (t0) cc_final: 0.7317 (t0) REVERT: 0k 84 ARG cc_start: 0.8273 (mtt-85) cc_final: 0.7758 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7610 (mm-30) REVERT: 0k 117 MET cc_start: 0.7861 (mtm) cc_final: 0.7634 (mtt) REVERT: 0k 143 GLU cc_start: 0.7633 (tp30) cc_final: 0.7276 (tp30) REVERT: 0k 146 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7600 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8291 (mm) cc_final: 0.7876 (mt) REVERT: 0k 169 LEU cc_start: 0.8189 (tp) cc_final: 0.7936 (tt) REVERT: 0k 170 SER cc_start: 0.8829 (m) cc_final: 0.8245 (p) REVERT: 0k 172 LYS cc_start: 0.8726 (mmtt) cc_final: 0.8416 (mmtt) REVERT: 0k 196 ILE cc_start: 0.8888 (mt) cc_final: 0.8369 (tt) REVERT: 0k 209 LYS cc_start: 0.8761 (mmtt) cc_final: 0.8342 (mttm) REVERT: 0k 247 ASP cc_start: 0.7868 (m-30) cc_final: 0.7545 (t0) REVERT: 0k 249 GLN cc_start: 0.8688 (tt0) cc_final: 0.8376 (tt0) REVERT: 0k 255 THR cc_start: 0.8702 (m) cc_final: 0.8314 (p) REVERT: 0k 262 GLU cc_start: 0.8070 (tt0) cc_final: 0.7693 (tt0) REVERT: 0k 266 GLU cc_start: 0.8451 (mm-30) cc_final: 0.7995 (mm-30) REVERT: 0k 270 GLU cc_start: 0.8083 (tt0) cc_final: 0.7644 (tt0) REVERT: 0k 282 TYR cc_start: 0.6431 (p90) cc_final: 0.6028 (p90) REVERT: 0l 16 GLN cc_start: 0.8569 (mm110) cc_final: 0.7772 (mm-40) REVERT: 0l 84 ARG cc_start: 0.8265 (mtt-85) cc_final: 0.7545 (mtt-85) REVERT: 0l 117 MET cc_start: 0.7936 (mtm) cc_final: 0.7700 (mtt) REVERT: 0l 133 THR cc_start: 0.8457 (p) cc_final: 0.8146 (t) REVERT: 0l 135 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7508 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7639 (tp30) cc_final: 0.7195 (tp30) REVERT: 0l 145 LYS cc_start: 0.8591 (tptp) cc_final: 0.8331 (tptp) REVERT: 0l 146 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7225 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8739 (t0) cc_final: 0.8531 (t0) REVERT: 0l 157 THR cc_start: 0.9073 (p) cc_final: 0.8685 (t) REVERT: 0l 169 LEU cc_start: 0.8309 (tp) cc_final: 0.7744 (tt) REVERT: 0l 170 SER cc_start: 0.8654 (m) cc_final: 0.8076 (p) REVERT: 0l 172 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8425 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8309 (mm-40) cc_final: 0.7854 (mp10) REVERT: 0l 175 TYR cc_start: 0.8371 (t80) cc_final: 0.7947 (t80) REVERT: 0l 209 LYS cc_start: 0.8912 (mmtt) cc_final: 0.8550 (mttp) REVERT: 0l 210 LEU cc_start: 0.8834 (mt) cc_final: 0.8581 (mt) REVERT: 0l 213 GLN cc_start: 0.8573 (tp40) cc_final: 0.8356 (tp-100) REVERT: 0l 266 GLU cc_start: 0.8314 (mm-30) cc_final: 0.7941 (mm-30) outliers start: 103 outliers final: 76 residues processed: 1142 average time/residue: 0.1916 time to fit residues: 326.8838 Evaluate side-chains 1143 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 1064 time to evaluate : 1.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 25 ILE Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 105 LYS Chi-restraints excluded: chain 0a residue 125 ASP Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 191 LEU Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0a residue 275 ASN Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 152 GLN Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 124 ASN Chi-restraints excluded: chain 0d residue 125 ASP Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 228 LYS Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 253 SER Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 125 ASP Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 80 LEU Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 195 SER Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 275 ASN Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 80 LEU Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0k residue 283 ASP Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 168 optimal weight: 0.9990 chunk 300 optimal weight: 1.9990 chunk 39 optimal weight: 0.9990 chunk 63 optimal weight: 0.5980 chunk 191 optimal weight: 0.9990 chunk 246 optimal weight: 0.8980 chunk 129 optimal weight: 0.5980 chunk 238 optimal weight: 0.3980 chunk 53 optimal weight: 0.9980 chunk 17 optimal weight: 0.9980 chunk 251 optimal weight: 0.9980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0b 16 GLN 0b 155 GLN ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 153 ASN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN 0k 155 GLN 0l 155 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.112544 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3291 r_free = 0.3291 target = 0.100590 restraints weight = 46440.605| |-----------------------------------------------------------------------------| r_work (start): 0.3304 rms_B_bonded: 2.43 r_work: 0.3159 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3159 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.6380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 26532 Z= 0.295 Angle : 0.696 9.153 35952 Z= 0.370 Chirality : 0.049 0.206 3864 Planarity : 0.005 0.051 4704 Dihedral : 5.794 46.690 3468 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.36 % Favored : 95.48 % Rotamer: Outliers : 4.31 % Allowed : 23.09 % Favored : 72.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.43 % 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: -0.07 (0.15), residues: 3120 helix: 1.45 (0.13), residues: 1488 sheet: -2.34 (0.23), residues: 360 loop : -1.12 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG0c 261 TYR 0.048 0.002 TYR0i 66 PHE 0.048 0.003 PHE0g 104 TRP 0.009 0.001 TRP0e 23 HIS 0.006 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00637 (26532) covalent geometry : angle 0.69576 (35952) hydrogen bonds : bond 0.05273 ( 1316) hydrogen bonds : angle 5.08694 ( 3804) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1197 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 1075 time to evaluate : 0.926 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7289 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7953 (mp10) cc_final: 0.7591 (mp10) REVERT: 0a 67 LYS cc_start: 0.8537 (tttp) cc_final: 0.8037 (ttmm) REVERT: 0a 133 THR cc_start: 0.8653 (p) cc_final: 0.8285 (t) REVERT: 0a 135 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7322 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7799 (mm-30) REVERT: 0a 170 SER cc_start: 0.8425 (m) cc_final: 0.8080 (t) REVERT: 0a 172 LYS cc_start: 0.8780 (mmtt) cc_final: 0.8393 (mmmm) REVERT: 0a 189 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7805 (mt-10) REVERT: 0a 209 LYS cc_start: 0.8696 (mmtt) cc_final: 0.8410 (mmtp) REVERT: 0a 228 LYS cc_start: 0.7869 (mttm) cc_final: 0.7602 (mmmm) REVERT: 0a 248 GLU cc_start: 0.7779 (mm-30) cc_final: 0.5981 (tp30) REVERT: 0a 251 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7584 (pt0) REVERT: 0a 255 THR cc_start: 0.8671 (m) cc_final: 0.8204 (p) REVERT: 0a 262 GLU cc_start: 0.8063 (tt0) cc_final: 0.7592 (tt0) REVERT: 0a 266 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7929 (mm-30) REVERT: 0a 270 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7689 (tm-30) REVERT: 0a 282 TYR cc_start: 0.6855 (p90) cc_final: 0.6649 (p90) REVERT: 0b 67 LYS cc_start: 0.8450 (tttm) cc_final: 0.7793 (ttmm) REVERT: 0b 103 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7667 (mm-30) REVERT: 0b 117 MET cc_start: 0.7965 (mtm) cc_final: 0.7731 (mtt) REVERT: 0b 143 GLU cc_start: 0.7715 (tp30) cc_final: 0.7327 (tp30) REVERT: 0b 146 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7557 (mm-30) REVERT: 0b 169 LEU cc_start: 0.8230 (tp) cc_final: 0.8008 (tt) REVERT: 0b 170 SER cc_start: 0.8731 (m) cc_final: 0.8205 (p) REVERT: 0b 172 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8449 (mmtt) REVERT: 0b 196 ILE cc_start: 0.8915 (mt) cc_final: 0.8417 (tt) REVERT: 0b 209 LYS cc_start: 0.8770 (mmtt) cc_final: 0.8362 (mttm) REVERT: 0b 249 GLN cc_start: 0.8809 (tt0) cc_final: 0.8502 (tt0) REVERT: 0b 255 THR cc_start: 0.8929 (m) cc_final: 0.8431 (p) REVERT: 0b 262 GLU cc_start: 0.8095 (tt0) cc_final: 0.7728 (tt0) REVERT: 0b 266 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8132 (mm-30) REVERT: 0b 270 GLU cc_start: 0.8242 (tt0) cc_final: 0.7847 (tt0) REVERT: 0b 277 LYS cc_start: 0.8276 (OUTLIER) cc_final: 0.8016 (tppt) REVERT: 0c 84 ARG cc_start: 0.8267 (mtt-85) cc_final: 0.7475 (mtt-85) REVERT: 0c 117 MET cc_start: 0.7990 (mtm) cc_final: 0.7789 (mtt) REVERT: 0c 133 THR cc_start: 0.8480 (p) cc_final: 0.8205 (t) REVERT: 0c 135 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7561 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7560 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7689 (tp30) cc_final: 0.7153 (tp30) REVERT: 0c 146 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7643 (mm-30) REVERT: 0c 157 THR cc_start: 0.9141 (p) cc_final: 0.8765 (t) REVERT: 0c 162 ARG cc_start: 0.7999 (mtt-85) cc_final: 0.7549 (mtt-85) REVERT: 0c 168 GLN cc_start: 0.8304 (tp-100) cc_final: 0.7785 (tp40) REVERT: 0c 169 LEU cc_start: 0.8396 (tp) cc_final: 0.8116 (tt) REVERT: 0c 170 SER cc_start: 0.8706 (m) cc_final: 0.8090 (p) REVERT: 0c 172 LYS cc_start: 0.8877 (mmtt) cc_final: 0.8390 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8403 (t80) cc_final: 0.8063 (t80) REVERT: 0c 191 LEU cc_start: 0.8548 (tp) cc_final: 0.8281 (mt) REVERT: 0c 209 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8524 (mttp) REVERT: 0c 210 LEU cc_start: 0.8837 (mt) cc_final: 0.8587 (mt) REVERT: 0c 262 GLU cc_start: 0.8069 (tt0) cc_final: 0.7772 (tt0) REVERT: 0c 266 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8009 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8501 (pttt) cc_final: 0.8024 (ptmm) REVERT: 0c 283 ASP cc_start: 0.6632 (OUTLIER) cc_final: 0.6099 (p0) REVERT: 0d 14 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7308 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8054 (mm110) cc_final: 0.7657 (mp10) REVERT: 0d 91 THR cc_start: 0.8904 (t) cc_final: 0.8703 (t) REVERT: 0d 104 PHE cc_start: 0.6362 (m-10) cc_final: 0.6078 (m-80) REVERT: 0d 112 MET cc_start: 0.5094 (mtp) cc_final: 0.4885 (ttm) REVERT: 0d 124 ASN cc_start: 0.8537 (p0) cc_final: 0.8264 (p0) REVERT: 0d 133 THR cc_start: 0.8473 (p) cc_final: 0.8126 (t) REVERT: 0d 135 GLU cc_start: 0.7940 (tm-30) cc_final: 0.7323 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8222 (mm-30) cc_final: 0.7893 (mm-30) REVERT: 0d 170 SER cc_start: 0.8719 (m) cc_final: 0.8317 (t) REVERT: 0d 209 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8465 (mmtp) REVERT: 0d 228 LYS cc_start: 0.7898 (mttm) cc_final: 0.7639 (mmmm) REVERT: 0d 248 GLU cc_start: 0.7813 (mm-30) cc_final: 0.5915 (mm-30) REVERT: 0d 251 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7740 (pt0) REVERT: 0d 255 THR cc_start: 0.8720 (m) cc_final: 0.8242 (p) REVERT: 0d 262 GLU cc_start: 0.8136 (tt0) cc_final: 0.7731 (tt0) REVERT: 0d 266 GLU cc_start: 0.8372 (mm-30) cc_final: 0.7944 (mm-30) REVERT: 0d 282 TYR cc_start: 0.7242 (p90) cc_final: 0.6912 (p90) REVERT: 0e 40 GLU cc_start: 0.8015 (tp30) cc_final: 0.7712 (tt0) REVERT: 0e 67 LYS cc_start: 0.8405 (tttm) cc_final: 0.7991 (ttmm) REVERT: 0e 103 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7590 (mm-30) REVERT: 0e 117 MET cc_start: 0.7796 (mtm) cc_final: 0.7591 (mtt) REVERT: 0e 143 GLU cc_start: 0.7764 (tp30) cc_final: 0.7021 (tp30) REVERT: 0e 146 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7630 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8305 (mm) cc_final: 0.7931 (mt) REVERT: 0e 170 SER cc_start: 0.8869 (m) cc_final: 0.8245 (p) REVERT: 0e 172 LYS cc_start: 0.8762 (mmtt) cc_final: 0.8322 (mmtt) REVERT: 0e 179 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7839 (mm-30) REVERT: 0e 189 GLU cc_start: 0.7802 (pt0) cc_final: 0.7330 (mt-10) REVERT: 0e 209 LYS cc_start: 0.8767 (mmtt) cc_final: 0.8365 (mttm) REVERT: 0e 253 SER cc_start: 0.8983 (m) cc_final: 0.8585 (p) REVERT: 0e 255 THR cc_start: 0.8836 (m) cc_final: 0.8307 (p) REVERT: 0e 262 GLU cc_start: 0.8188 (tt0) cc_final: 0.7663 (tt0) REVERT: 0e 266 GLU cc_start: 0.8605 (mm-30) cc_final: 0.7958 (mm-30) REVERT: 0e 270 GLU cc_start: 0.8220 (tt0) cc_final: 0.7808 (tt0) REVERT: 0e 282 TYR cc_start: 0.6592 (p90) cc_final: 0.6044 (p90) REVERT: 0f 54 GLU cc_start: 0.8406 (tp30) cc_final: 0.8175 (mm-30) REVERT: 0f 67 LYS cc_start: 0.8387 (tttp) cc_final: 0.8011 (ttmm) REVERT: 0f 84 ARG cc_start: 0.7975 (mtt-85) cc_final: 0.7597 (mtt-85) REVERT: 0f 133 THR cc_start: 0.8456 (p) cc_final: 0.8175 (t) REVERT: 0f 135 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7529 (tm-30) REVERT: 0f 143 GLU cc_start: 0.7669 (tp30) cc_final: 0.7261 (tp30) REVERT: 0f 146 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7641 (mm-30) REVERT: 0f 157 THR cc_start: 0.9131 (p) cc_final: 0.8760 (t) REVERT: 0f 161 ILE cc_start: 0.8430 (mt) cc_final: 0.8095 (tt) REVERT: 0f 168 GLN cc_start: 0.8302 (tp-100) cc_final: 0.7784 (tp40) REVERT: 0f 170 SER cc_start: 0.8733 (m) cc_final: 0.8104 (p) REVERT: 0f 172 LYS cc_start: 0.8853 (mmtt) cc_final: 0.8368 (mmmm) REVERT: 0f 175 TYR cc_start: 0.8455 (t80) cc_final: 0.8052 (t80) REVERT: 0f 191 LEU cc_start: 0.8504 (tp) cc_final: 0.8276 (mt) REVERT: 0f 196 ILE cc_start: 0.8871 (mt) cc_final: 0.8390 (tt) REVERT: 0f 209 LYS cc_start: 0.8825 (mmtt) cc_final: 0.8494 (mttp) REVERT: 0f 210 LEU cc_start: 0.8781 (mt) cc_final: 0.8534 (mt) REVERT: 0f 228 LYS cc_start: 0.7736 (tttt) cc_final: 0.7429 (tttp) REVERT: 0f 257 PHE cc_start: 0.8988 (m-10) cc_final: 0.8654 (m-10) REVERT: 0f 262 GLU cc_start: 0.8138 (tt0) cc_final: 0.7879 (tt0) REVERT: 0f 266 GLU cc_start: 0.8316 (mm-30) cc_final: 0.7965 (mm-30) REVERT: 0f 267 LYS cc_start: 0.8990 (tptt) cc_final: 0.8785 (tppt) REVERT: 0f 279 LYS cc_start: 0.8575 (pttt) cc_final: 0.8150 (ptmm) REVERT: 0g 14 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7306 (mm-30) REVERT: 0g 67 LYS cc_start: 0.8557 (tttp) cc_final: 0.8049 (ttmm) REVERT: 0g 133 THR cc_start: 0.8601 (p) cc_final: 0.8246 (t) REVERT: 0g 135 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7278 (tm-30) REVERT: 0g 146 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7889 (mm-30) REVERT: 0g 170 SER cc_start: 0.8719 (m) cc_final: 0.8342 (t) REVERT: 0g 209 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8427 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7799 (mm-30) cc_final: 0.5913 (mm-30) REVERT: 0g 251 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7672 (pt0) REVERT: 0g 255 THR cc_start: 0.8701 (m) cc_final: 0.8237 (p) REVERT: 0g 262 GLU cc_start: 0.8111 (tt0) cc_final: 0.7723 (tt0) REVERT: 0g 266 GLU cc_start: 0.8438 (mm-30) cc_final: 0.8042 (mm-30) REVERT: 0h 19 LYS cc_start: 0.8353 (mttt) cc_final: 0.7871 (mtpt) REVERT: 0h 54 GLU cc_start: 0.8297 (tp30) cc_final: 0.8094 (mm-30) REVERT: 0h 84 ARG cc_start: 0.8126 (mtt-85) cc_final: 0.7736 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7671 (mm-30) REVERT: 0h 105 LYS cc_start: 0.8754 (mttt) cc_final: 0.8233 (mtpt) REVERT: 0h 117 MET cc_start: 0.7771 (mtm) cc_final: 0.7557 (mtt) REVERT: 0h 140 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7514 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7760 (tp30) cc_final: 0.7121 (tp30) REVERT: 0h 146 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7605 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8335 (mm) cc_final: 0.7920 (mt) REVERT: 0h 170 SER cc_start: 0.8849 (m) cc_final: 0.8190 (p) REVERT: 0h 172 LYS cc_start: 0.8769 (mmtt) cc_final: 0.8448 (mmtt) REVERT: 0h 196 ILE cc_start: 0.8944 (mt) cc_final: 0.8389 (tt) REVERT: 0h 200 LYS cc_start: 0.9131 (tttt) cc_final: 0.8758 (tptp) REVERT: 0h 249 GLN cc_start: 0.8773 (tt0) cc_final: 0.8479 (tt0) REVERT: 0h 255 THR cc_start: 0.8806 (m) cc_final: 0.8302 (p) REVERT: 0h 262 GLU cc_start: 0.8149 (tt0) cc_final: 0.7797 (tt0) REVERT: 0h 266 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8099 (mm-30) REVERT: 0h 270 GLU cc_start: 0.8215 (tt0) cc_final: 0.7805 (tt0) REVERT: 0h 282 TYR cc_start: 0.6500 (p90) cc_final: 0.6058 (p90) REVERT: 0i 19 LYS cc_start: 0.8402 (tptt) cc_final: 0.8161 (mttm) REVERT: 0i 84 ARG cc_start: 0.7901 (mtt-85) cc_final: 0.7544 (mtt-85) REVERT: 0i 89 GLN cc_start: 0.7821 (mm110) cc_final: 0.7556 (mm-40) REVERT: 0i 117 MET cc_start: 0.7964 (mtm) cc_final: 0.7734 (mtt) REVERT: 0i 133 THR cc_start: 0.8503 (p) cc_final: 0.8230 (t) REVERT: 0i 135 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7517 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7671 (tp30) cc_final: 0.7265 (tp30) REVERT: 0i 146 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7637 (mm-30) REVERT: 0i 157 THR cc_start: 0.9124 (p) cc_final: 0.8737 (t) REVERT: 0i 162 ARG cc_start: 0.7968 (mtt-85) cc_final: 0.7524 (mtt-85) REVERT: 0i 168 GLN cc_start: 0.8304 (tp-100) cc_final: 0.7806 (tp40) REVERT: 0i 170 SER cc_start: 0.8727 (m) cc_final: 0.8096 (p) REVERT: 0i 172 LYS cc_start: 0.8886 (mmtt) cc_final: 0.8400 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8431 (t80) cc_final: 0.8051 (t80) REVERT: 0i 191 LEU cc_start: 0.8528 (tp) cc_final: 0.8276 (mt) REVERT: 0i 200 LYS cc_start: 0.9051 (tttt) cc_final: 0.8691 (tptt) REVERT: 0i 209 LYS cc_start: 0.8839 (mmtt) cc_final: 0.8507 (mttp) REVERT: 0i 210 LEU cc_start: 0.8814 (mt) cc_final: 0.8546 (mt) REVERT: 0i 228 LYS cc_start: 0.8061 (OUTLIER) cc_final: 0.7853 (tttt) REVERT: 0i 262 GLU cc_start: 0.8084 (tt0) cc_final: 0.7756 (tt0) REVERT: 0i 266 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7967 (mm-30) REVERT: 0i 277 LYS cc_start: 0.8417 (mmmt) cc_final: 0.8137 (tppt) REVERT: 0i 283 ASP cc_start: 0.6606 (OUTLIER) cc_final: 0.6290 (p0) REVERT: 0j 14 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7308 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8150 (mm110) cc_final: 0.7842 (mp10) REVERT: 0j 104 PHE cc_start: 0.6250 (m-10) cc_final: 0.5973 (m-80) REVERT: 0j 105 LYS cc_start: 0.8860 (mttt) cc_final: 0.8521 (tttm) REVERT: 0j 133 THR cc_start: 0.8610 (p) cc_final: 0.8261 (t) REVERT: 0j 135 GLU cc_start: 0.7911 (tm-30) cc_final: 0.7310 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0j 170 SER cc_start: 0.8768 (m) cc_final: 0.8342 (t) REVERT: 0j 171 LEU cc_start: 0.8898 (mm) cc_final: 0.8693 (mt) REVERT: 0j 200 LYS cc_start: 0.9079 (tttt) cc_final: 0.8581 (mmmt) REVERT: 0j 209 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8442 (mmtp) REVERT: 0j 248 GLU cc_start: 0.7814 (mm-30) cc_final: 0.6600 (mm-30) REVERT: 0j 251 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7644 (pt0) REVERT: 0j 255 THR cc_start: 0.8769 (m) cc_final: 0.8275 (p) REVERT: 0j 262 GLU cc_start: 0.8119 (tt0) cc_final: 0.7728 (tt0) REVERT: 0j 266 GLU cc_start: 0.8442 (mm-30) cc_final: 0.8052 (mm-30) REVERT: 0k 67 LYS cc_start: 0.8177 (ttmm) cc_final: 0.7677 (ttmm) REVERT: 0k 84 ARG cc_start: 0.8235 (mtt-85) cc_final: 0.7722 (mtt-85) REVERT: 0k 117 MET cc_start: 0.7845 (mtm) cc_final: 0.7630 (mtt) REVERT: 0k 143 GLU cc_start: 0.7688 (tp30) cc_final: 0.7324 (tp30) REVERT: 0k 146 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7703 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8323 (mm) cc_final: 0.7916 (mt) REVERT: 0k 170 SER cc_start: 0.8877 (m) cc_final: 0.8223 (p) REVERT: 0k 172 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8441 (mmtt) REVERT: 0k 196 ILE cc_start: 0.8944 (mt) cc_final: 0.8385 (tt) REVERT: 0k 209 LYS cc_start: 0.8783 (mmtt) cc_final: 0.8375 (mttm) REVERT: 0k 255 THR cc_start: 0.8844 (m) cc_final: 0.8419 (p) REVERT: 0k 262 GLU cc_start: 0.8111 (tt0) cc_final: 0.7751 (tt0) REVERT: 0k 266 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8105 (mm-30) REVERT: 0k 270 GLU cc_start: 0.8276 (tt0) cc_final: 0.7892 (tt0) REVERT: 0k 282 TYR cc_start: 0.6488 (p90) cc_final: 0.6090 (p90) REVERT: 0l 83 GLN cc_start: 0.6459 (tp40) cc_final: 0.6040 (tm-30) REVERT: 0l 84 ARG cc_start: 0.8202 (mtt-85) cc_final: 0.7399 (mtt-85) REVERT: 0l 117 MET cc_start: 0.7978 (mtm) cc_final: 0.7763 (mtt) REVERT: 0l 133 THR cc_start: 0.8466 (p) cc_final: 0.8195 (t) REVERT: 0l 135 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7531 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7669 (tp30) cc_final: 0.7266 (tp30) REVERT: 0l 145 LYS cc_start: 0.8587 (tptp) cc_final: 0.8335 (tptp) REVERT: 0l 146 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7588 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8811 (t0) cc_final: 0.8596 (t0) REVERT: 0l 157 THR cc_start: 0.9110 (p) cc_final: 0.8721 (t) REVERT: 0l 168 GLN cc_start: 0.8308 (tp-100) cc_final: 0.7788 (tp40) REVERT: 0l 169 LEU cc_start: 0.8395 (tp) cc_final: 0.8129 (tt) REVERT: 0l 170 SER cc_start: 0.8706 (m) cc_final: 0.8051 (p) REVERT: 0l 172 LYS cc_start: 0.8874 (mmtt) cc_final: 0.8380 (mmmm) REVERT: 0l 175 TYR cc_start: 0.8409 (t80) cc_final: 0.8053 (t80) REVERT: 0l 209 LYS cc_start: 0.8842 (mmtt) cc_final: 0.8517 (mttp) REVERT: 0l 210 LEU cc_start: 0.8804 (mt) cc_final: 0.8555 (mt) REVERT: 0l 266 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8009 (mm-30) REVERT: 0l 267 LYS cc_start: 0.8955 (tptt) cc_final: 0.8749 (tppt) REVERT: 0l 283 ASP cc_start: 0.6600 (OUTLIER) cc_final: 0.6271 (p0) outliers start: 122 outliers final: 94 residues processed: 1135 average time/residue: 0.1878 time to fit residues: 320.1654 Evaluate side-chains 1170 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 1069 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 25 ILE Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 74 ILE Chi-restraints excluded: chain 0a residue 100 TYR Chi-restraints excluded: chain 0a residue 105 LYS Chi-restraints excluded: chain 0a residue 125 ASP Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 189 GLU Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0a residue 270 GLU Chi-restraints excluded: chain 0a residue 275 ASN Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0b residue 283 ASP Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 152 GLN Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 74 ILE Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 100 TYR Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 74 ILE Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0f residue 283 ASP Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 100 TYR Chi-restraints excluded: chain 0g residue 125 ASP Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 100 TYR Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 197 GLU Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 74 ILE Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 195 SER Chi-restraints excluded: chain 0i residue 228 LYS Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 74 ILE Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 124 ASN Chi-restraints excluded: chain 0j residue 125 ASP Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 197 GLU Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0k residue 283 ASP Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 74 ILE Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 253 optimal weight: 0.7980 chunk 204 optimal weight: 0.7980 chunk 50 optimal weight: 0.8980 chunk 12 optimal weight: 0.9990 chunk 159 optimal weight: 0.0270 chunk 205 optimal weight: 0.6980 chunk 257 optimal weight: 0.7980 chunk 165 optimal weight: 0.5980 chunk 78 optimal weight: 0.9990 chunk 14 optimal weight: 0.8980 chunk 58 optimal weight: 0.0570 overall best weight: 0.4356 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0b 155 GLN 0b 213 GLN ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 155 GLN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 18 GLN 0h 155 GLN ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 153 ASN ** 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 = 0.3503 r_free = 0.3503 target = 0.113996 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.101951 restraints weight = 46041.464| |-----------------------------------------------------------------------------| r_work (start): 0.3323 rms_B_bonded: 2.43 r_work: 0.3178 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.3178 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.6460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 26532 Z= 0.204 Angle : 0.652 8.590 35952 Z= 0.348 Chirality : 0.047 0.190 3864 Planarity : 0.004 0.037 4704 Dihedral : 5.697 47.352 3468 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.29 % Favored : 95.67 % Rotamer: Outliers : 3.53 % Allowed : 24.61 % Favored : 71.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: 0.14 (0.15), residues: 3120 helix: 1.68 (0.13), residues: 1488 sheet: -2.43 (0.23), residues: 360 loop : -1.02 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG0c 261 TYR 0.033 0.002 TYR0l 66 PHE 0.047 0.002 PHE0k 104 TRP 0.010 0.001 TRP0k 23 HIS 0.004 0.001 HIS0f 26 Details of bonding type rmsd covalent geometry : bond 0.00449 (26532) covalent geometry : angle 0.65161 (35952) hydrogen bonds : bond 0.04807 ( 1316) hydrogen bonds : angle 5.01440 ( 3804) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1165 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1065 time to evaluate : 0.984 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7256 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7939 (mp10) cc_final: 0.7564 (mp10) REVERT: 0a 67 LYS cc_start: 0.8537 (tttp) cc_final: 0.8008 (ttmm) REVERT: 0a 133 THR cc_start: 0.8615 (p) cc_final: 0.8235 (t) REVERT: 0a 146 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7769 (mm-30) REVERT: 0a 170 SER cc_start: 0.8695 (m) cc_final: 0.8307 (t) REVERT: 0a 172 LYS cc_start: 0.8740 (mmtt) cc_final: 0.8369 (mmmm) REVERT: 0a 179 GLU cc_start: 0.7740 (mm-30) cc_final: 0.7432 (mm-30) REVERT: 0a 189 GLU cc_start: 0.8073 (pt0) cc_final: 0.7829 (mt-10) REVERT: 0a 209 LYS cc_start: 0.8645 (mmtt) cc_final: 0.8403 (mmtp) REVERT: 0a 228 LYS cc_start: 0.7780 (mttm) cc_final: 0.7523 (mmmm) REVERT: 0a 248 GLU cc_start: 0.7719 (mm-30) cc_final: 0.6337 (tp30) REVERT: 0a 251 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7830 (pt0) REVERT: 0a 255 THR cc_start: 0.8617 (m) cc_final: 0.8148 (p) REVERT: 0a 262 GLU cc_start: 0.7954 (tt0) cc_final: 0.7490 (tt0) REVERT: 0a 266 GLU cc_start: 0.8432 (mm-30) cc_final: 0.7941 (mm-30) REVERT: 0b 67 LYS cc_start: 0.8368 (tttm) cc_final: 0.7931 (ttmm) REVERT: 0b 103 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7656 (mm-30) REVERT: 0b 117 MET cc_start: 0.7826 (mtm) cc_final: 0.7619 (mtt) REVERT: 0b 143 GLU cc_start: 0.7695 (tp30) cc_final: 0.7318 (tp30) REVERT: 0b 146 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7527 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8801 (m-40) cc_final: 0.8302 (t0) REVERT: 0b 169 LEU cc_start: 0.8197 (tp) cc_final: 0.7961 (tt) REVERT: 0b 170 SER cc_start: 0.8807 (m) cc_final: 0.8221 (p) REVERT: 0b 172 LYS cc_start: 0.8714 (mmtt) cc_final: 0.8412 (mmtt) REVERT: 0b 196 ILE cc_start: 0.8967 (mt) cc_final: 0.8399 (tt) REVERT: 0b 209 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8334 (mttm) REVERT: 0b 249 GLN cc_start: 0.8792 (tt0) cc_final: 0.8477 (tt0) REVERT: 0b 255 THR cc_start: 0.8880 (m) cc_final: 0.8392 (p) REVERT: 0b 262 GLU cc_start: 0.8051 (tt0) cc_final: 0.7681 (tt0) REVERT: 0b 266 GLU cc_start: 0.8574 (mm-30) cc_final: 0.8129 (mm-30) REVERT: 0b 267 LYS cc_start: 0.9033 (tptt) cc_final: 0.8807 (tptt) REVERT: 0b 270 GLU cc_start: 0.8211 (tt0) cc_final: 0.7820 (tt0) REVERT: 0b 277 LYS cc_start: 0.8247 (OUTLIER) cc_final: 0.8037 (tppt) REVERT: 0b 282 TYR cc_start: 0.6812 (p90) cc_final: 0.6556 (p90) REVERT: 0c 68 ASP cc_start: 0.7897 (t0) cc_final: 0.7441 (t0) REVERT: 0c 83 GLN cc_start: 0.6648 (pm20) cc_final: 0.6195 (pm20) REVERT: 0c 84 ARG cc_start: 0.7990 (mtt-85) cc_final: 0.7630 (mtt-85) REVERT: 0c 91 THR cc_start: 0.8814 (t) cc_final: 0.8471 (t) REVERT: 0c 103 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7632 (mt-10) REVERT: 0c 133 THR cc_start: 0.8436 (p) cc_final: 0.8169 (t) REVERT: 0c 135 GLU cc_start: 0.7947 (tm-30) cc_final: 0.7477 (tm-30) REVERT: 0c 143 GLU cc_start: 0.7621 (tp30) cc_final: 0.7067 (tp30) REVERT: 0c 146 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7633 (mm-30) REVERT: 0c 157 THR cc_start: 0.9123 (p) cc_final: 0.8752 (t) REVERT: 0c 162 ARG cc_start: 0.7983 (mtt-85) cc_final: 0.7582 (mtt-85) REVERT: 0c 169 LEU cc_start: 0.8384 (tp) cc_final: 0.8121 (tt) REVERT: 0c 170 SER cc_start: 0.8698 (m) cc_final: 0.8071 (p) REVERT: 0c 172 LYS cc_start: 0.8863 (mmtt) cc_final: 0.8477 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8377 (t80) cc_final: 0.8031 (t80) REVERT: 0c 191 LEU cc_start: 0.8574 (tp) cc_final: 0.8248 (mt) REVERT: 0c 209 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8549 (mttp) REVERT: 0c 210 LEU cc_start: 0.8888 (mt) cc_final: 0.8640 (mt) REVERT: 0c 262 GLU cc_start: 0.8031 (tt0) cc_final: 0.7737 (tt0) REVERT: 0c 266 GLU cc_start: 0.8334 (mm-30) cc_final: 0.7950 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8626 (pttt) cc_final: 0.8176 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7279 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7973 (mm110) cc_final: 0.7543 (mp10) REVERT: 0d 91 THR cc_start: 0.8847 (t) cc_final: 0.8612 (t) REVERT: 0d 104 PHE cc_start: 0.6374 (m-10) cc_final: 0.6066 (m-80) REVERT: 0d 133 THR cc_start: 0.8550 (p) cc_final: 0.8191 (t) REVERT: 0d 146 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7920 (mm-30) REVERT: 0d 170 SER cc_start: 0.8721 (m) cc_final: 0.8330 (t) REVERT: 0d 209 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8439 (mmtp) REVERT: 0d 228 LYS cc_start: 0.7847 (mttm) cc_final: 0.7598 (mmmm) REVERT: 0d 248 GLU cc_start: 0.7764 (mm-30) cc_final: 0.6071 (mm-30) REVERT: 0d 251 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7614 (pt0) REVERT: 0d 255 THR cc_start: 0.8693 (m) cc_final: 0.8196 (p) REVERT: 0d 262 GLU cc_start: 0.8053 (tt0) cc_final: 0.7694 (tt0) REVERT: 0d 266 GLU cc_start: 0.8357 (mm-30) cc_final: 0.7929 (mm-30) REVERT: 0d 282 TYR cc_start: 0.7214 (p90) cc_final: 0.6922 (p90) REVERT: 0e 40 GLU cc_start: 0.7996 (tp30) cc_final: 0.7703 (tt0) REVERT: 0e 67 LYS cc_start: 0.8392 (tttm) cc_final: 0.8105 (ttmm) REVERT: 0e 83 GLN cc_start: 0.7187 (pm20) cc_final: 0.6932 (pm20) REVERT: 0e 103 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7655 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7727 (tp30) cc_final: 0.6990 (tp30) REVERT: 0e 146 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7590 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8303 (mm) cc_final: 0.7910 (mt) REVERT: 0e 170 SER cc_start: 0.8895 (m) cc_final: 0.8523 (t) REVERT: 0e 172 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8418 (mmtt) REVERT: 0e 179 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7784 (mm-30) REVERT: 0e 189 GLU cc_start: 0.7836 (pt0) cc_final: 0.7314 (mt-10) REVERT: 0e 209 LYS cc_start: 0.8772 (mmtt) cc_final: 0.8364 (mttm) REVERT: 0e 253 SER cc_start: 0.8972 (m) cc_final: 0.8539 (p) REVERT: 0e 255 THR cc_start: 0.8645 (m) cc_final: 0.8150 (p) REVERT: 0e 262 GLU cc_start: 0.8125 (tt0) cc_final: 0.7675 (tt0) REVERT: 0e 266 GLU cc_start: 0.8484 (mm-30) cc_final: 0.7848 (mm-30) REVERT: 0e 267 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8713 (tptt) REVERT: 0e 270 GLU cc_start: 0.8259 (tt0) cc_final: 0.7860 (tt0) REVERT: 0e 282 TYR cc_start: 0.6549 (p90) cc_final: 0.6083 (p90) REVERT: 0f 84 ARG cc_start: 0.7857 (mtt-85) cc_final: 0.7560 (mtt-85) REVERT: 0f 103 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7571 (mt-10) REVERT: 0f 104 PHE cc_start: 0.6141 (OUTLIER) cc_final: 0.5793 (m-80) REVERT: 0f 133 THR cc_start: 0.8420 (p) cc_final: 0.8146 (t) REVERT: 0f 135 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7472 (tm-30) REVERT: 0f 143 GLU cc_start: 0.7628 (tp30) cc_final: 0.7214 (tp30) REVERT: 0f 146 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7614 (mm-30) REVERT: 0f 157 THR cc_start: 0.9131 (p) cc_final: 0.8765 (t) REVERT: 0f 170 SER cc_start: 0.8751 (m) cc_final: 0.8116 (p) REVERT: 0f 172 LYS cc_start: 0.8835 (mmtt) cc_final: 0.8508 (mtpp) REVERT: 0f 175 TYR cc_start: 0.8452 (t80) cc_final: 0.8101 (t80) REVERT: 0f 191 LEU cc_start: 0.8529 (tp) cc_final: 0.8287 (mt) REVERT: 0f 196 ILE cc_start: 0.8874 (mt) cc_final: 0.8382 (tt) REVERT: 0f 209 LYS cc_start: 0.8844 (mmtt) cc_final: 0.8543 (mttp) REVERT: 0f 210 LEU cc_start: 0.8834 (mt) cc_final: 0.8602 (mt) REVERT: 0f 228 LYS cc_start: 0.7726 (tttt) cc_final: 0.7456 (tttp) REVERT: 0f 262 GLU cc_start: 0.8061 (tt0) cc_final: 0.7784 (tt0) REVERT: 0f 266 GLU cc_start: 0.8278 (mm-30) cc_final: 0.7941 (mm-30) REVERT: 0f 267 LYS cc_start: 0.8971 (tptt) cc_final: 0.8762 (tppt) REVERT: 0f 279 LYS cc_start: 0.8548 (pttt) cc_final: 0.8165 (ptmm) REVERT: 0g 14 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7244 (mm-30) REVERT: 0g 67 LYS cc_start: 0.8551 (tttp) cc_final: 0.8009 (ttmm) REVERT: 0g 83 GLN cc_start: 0.6946 (tp-100) cc_final: 0.6689 (tp-100) REVERT: 0g 133 THR cc_start: 0.8542 (p) cc_final: 0.8173 (t) REVERT: 0g 146 GLU cc_start: 0.8223 (mm-30) cc_final: 0.7840 (mm-30) REVERT: 0g 170 SER cc_start: 0.8640 (m) cc_final: 0.8234 (t) REVERT: 0g 191 LEU cc_start: 0.7980 (mm) cc_final: 0.7696 (mt) REVERT: 0g 209 LYS cc_start: 0.8715 (mmtt) cc_final: 0.8404 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7786 (mm-30) cc_final: 0.6228 (mm-30) REVERT: 0g 251 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7615 (pt0) REVERT: 0g 255 THR cc_start: 0.8719 (m) cc_final: 0.8192 (p) REVERT: 0g 262 GLU cc_start: 0.8014 (tt0) cc_final: 0.7628 (tt0) REVERT: 0g 266 GLU cc_start: 0.8448 (mm-30) cc_final: 0.8070 (mm-30) REVERT: 0h 67 LYS cc_start: 0.8302 (ttmm) cc_final: 0.7789 (ttmm) REVERT: 0h 84 ARG cc_start: 0.8106 (mtt-85) cc_final: 0.7652 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7642 (mm-30) REVERT: 0h 105 LYS cc_start: 0.8741 (mttt) cc_final: 0.8168 (mtpt) REVERT: 0h 117 MET cc_start: 0.7746 (mtm) cc_final: 0.7544 (mtt) REVERT: 0h 140 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7395 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7749 (tp30) cc_final: 0.7094 (tp30) REVERT: 0h 146 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7592 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8314 (mm) cc_final: 0.7903 (mt) REVERT: 0h 170 SER cc_start: 0.8844 (m) cc_final: 0.8173 (p) REVERT: 0h 172 LYS cc_start: 0.8711 (mmtt) cc_final: 0.8242 (mmtt) REVERT: 0h 196 ILE cc_start: 0.8959 (mt) cc_final: 0.8367 (tt) REVERT: 0h 200 LYS cc_start: 0.9115 (tttt) cc_final: 0.8776 (tptt) REVERT: 0h 249 GLN cc_start: 0.8772 (tt0) cc_final: 0.8463 (tt0) REVERT: 0h 255 THR cc_start: 0.8673 (m) cc_final: 0.8173 (p) REVERT: 0h 262 GLU cc_start: 0.8045 (tt0) cc_final: 0.7697 (tt0) REVERT: 0h 266 GLU cc_start: 0.8494 (mm-30) cc_final: 0.8057 (mm-30) REVERT: 0h 270 GLU cc_start: 0.8274 (tt0) cc_final: 0.7856 (tt0) REVERT: 0h 282 TYR cc_start: 0.6437 (p90) cc_final: 0.6043 (p90) REVERT: 0i 67 LYS cc_start: 0.8330 (tttp) cc_final: 0.7860 (ttmm) REVERT: 0i 84 ARG cc_start: 0.7964 (mtt-85) cc_final: 0.7645 (mtt-85) REVERT: 0i 89 GLN cc_start: 0.7815 (mm110) cc_final: 0.7569 (mm-40) REVERT: 0i 133 THR cc_start: 0.8458 (p) cc_final: 0.8179 (t) REVERT: 0i 135 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7347 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7658 (tp30) cc_final: 0.7236 (tp30) REVERT: 0i 146 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7633 (mm-30) REVERT: 0i 153 ASN cc_start: 0.8672 (t0) cc_final: 0.8302 (t0) REVERT: 0i 157 THR cc_start: 0.9112 (p) cc_final: 0.8735 (t) REVERT: 0i 162 ARG cc_start: 0.7944 (mtt-85) cc_final: 0.7553 (mtt-85) REVERT: 0i 169 LEU cc_start: 0.8363 (tp) cc_final: 0.8083 (tt) REVERT: 0i 170 SER cc_start: 0.8707 (m) cc_final: 0.8081 (p) REVERT: 0i 172 LYS cc_start: 0.8847 (mmtt) cc_final: 0.8324 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8406 (t80) cc_final: 0.8049 (t80) REVERT: 0i 191 LEU cc_start: 0.8574 (tp) cc_final: 0.8211 (mt) REVERT: 0i 209 LYS cc_start: 0.8869 (mmtt) cc_final: 0.8562 (mttp) REVERT: 0i 210 LEU cc_start: 0.8837 (mt) cc_final: 0.8601 (mt) REVERT: 0i 262 GLU cc_start: 0.7989 (tt0) cc_final: 0.7679 (tt0) REVERT: 0i 266 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7966 (mm-30) REVERT: 0i 267 LYS cc_start: 0.8957 (tptt) cc_final: 0.8685 (tppt) REVERT: 0j 14 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7258 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8108 (mm110) cc_final: 0.7812 (mp10) REVERT: 0j 89 GLN cc_start: 0.8010 (mm110) cc_final: 0.7717 (mm-40) REVERT: 0j 133 THR cc_start: 0.8562 (p) cc_final: 0.8196 (t) REVERT: 0j 146 GLU cc_start: 0.8165 (mm-30) cc_final: 0.7838 (mm-30) REVERT: 0j 170 SER cc_start: 0.8752 (m) cc_final: 0.8328 (t) REVERT: 0j 209 LYS cc_start: 0.8725 (mmtt) cc_final: 0.8421 (mmtp) REVERT: 0j 248 GLU cc_start: 0.7797 (mm-30) cc_final: 0.6663 (mm-30) REVERT: 0j 251 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7640 (pt0) REVERT: 0j 255 THR cc_start: 0.8694 (m) cc_final: 0.8200 (p) REVERT: 0j 262 GLU cc_start: 0.8013 (tt0) cc_final: 0.7669 (tt0) REVERT: 0j 266 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8091 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8623 (mm-40) cc_final: 0.8396 (mm-40) REVERT: 0k 67 LYS cc_start: 0.8449 (ttmm) cc_final: 0.8060 (ttpp) REVERT: 0k 84 ARG cc_start: 0.8098 (mtt-85) cc_final: 0.7767 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7534 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7704 (tp30) cc_final: 0.7075 (tp30) REVERT: 0k 146 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7582 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8303 (mm) cc_final: 0.7892 (mt) REVERT: 0k 170 SER cc_start: 0.8874 (m) cc_final: 0.8203 (p) REVERT: 0k 172 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8399 (mmtt) REVERT: 0k 196 ILE cc_start: 0.8952 (mt) cc_final: 0.8351 (tt) REVERT: 0k 200 LYS cc_start: 0.9101 (tttt) cc_final: 0.8591 (mmmt) REVERT: 0k 209 LYS cc_start: 0.8760 (mmtt) cc_final: 0.8354 (mttm) REVERT: 0k 249 GLN cc_start: 0.8743 (tt0) cc_final: 0.8431 (tt0) REVERT: 0k 255 THR cc_start: 0.8669 (m) cc_final: 0.8267 (p) REVERT: 0k 262 GLU cc_start: 0.8054 (tt0) cc_final: 0.7689 (tt0) REVERT: 0k 266 GLU cc_start: 0.8504 (mm-30) cc_final: 0.8068 (mm-30) REVERT: 0k 270 GLU cc_start: 0.8259 (tt0) cc_final: 0.7869 (tt0) REVERT: 0k 282 TYR cc_start: 0.6464 (p90) cc_final: 0.6070 (p90) REVERT: 0l 19 LYS cc_start: 0.8296 (mttm) cc_final: 0.8053 (mttt) REVERT: 0l 66 TYR cc_start: 0.7716 (t80) cc_final: 0.7276 (t80) REVERT: 0l 84 ARG cc_start: 0.8318 (mtt-85) cc_final: 0.7579 (mtt-85) REVERT: 0l 105 LYS cc_start: 0.8832 (tttt) cc_final: 0.8587 (tttt) REVERT: 0l 133 THR cc_start: 0.8437 (p) cc_final: 0.8166 (t) REVERT: 0l 135 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7454 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7655 (tp30) cc_final: 0.7252 (tp30) REVERT: 0l 145 LYS cc_start: 0.8582 (tptp) cc_final: 0.8322 (tptp) REVERT: 0l 146 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7595 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8830 (t0) cc_final: 0.8290 (t0) REVERT: 0l 157 THR cc_start: 0.9108 (p) cc_final: 0.8714 (t) REVERT: 0l 169 LEU cc_start: 0.8362 (tp) cc_final: 0.8117 (tt) REVERT: 0l 170 SER cc_start: 0.8683 (m) cc_final: 0.8046 (p) REVERT: 0l 172 LYS cc_start: 0.8833 (mmtt) cc_final: 0.8505 (mtpp) REVERT: 0l 175 TYR cc_start: 0.8368 (t80) cc_final: 0.8014 (t80) REVERT: 0l 200 LYS cc_start: 0.8987 (ttpt) cc_final: 0.8387 (mmmt) REVERT: 0l 209 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8568 (mttp) REVERT: 0l 210 LEU cc_start: 0.8870 (mt) cc_final: 0.8652 (mt) REVERT: 0l 228 LYS cc_start: 0.7965 (OUTLIER) cc_final: 0.7676 (tppt) REVERT: 0l 266 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7966 (mm-30) outliers start: 100 outliers final: 83 residues processed: 1113 average time/residue: 0.1934 time to fit residues: 321.8131 Evaluate side-chains 1142 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1056 time to evaluate : 0.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 125 ASP Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 80 LEU Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 165 ASP Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 152 GLN Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 253 SER Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 125 ASP Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 100 TYR Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 8 THR Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 18 GLN Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 100 TYR Chi-restraints excluded: chain 0g residue 105 LYS Chi-restraints excluded: chain 0g residue 125 ASP Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 8 THR Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 104 PHE Chi-restraints excluded: chain 0i residue 195 SER Chi-restraints excluded: chain 0i residue 228 LYS Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 125 ASP Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 165 ASP Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0k residue 283 ASP Chi-restraints excluded: chain 0l residue 8 THR Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 256 VAL Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 76 optimal weight: 0.5980 chunk 222 optimal weight: 0.9980 chunk 144 optimal weight: 0.6980 chunk 232 optimal weight: 0.5980 chunk 154 optimal weight: 0.7980 chunk 179 optimal weight: 0.9980 chunk 250 optimal weight: 0.0970 chunk 206 optimal weight: 0.2980 chunk 180 optimal weight: 0.0770 chunk 104 optimal weight: 1.9990 chunk 238 optimal weight: 0.8980 overall best weight: 0.3336 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0b 155 GLN ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 155 GLN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 155 GLN ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 124 ASN 0k 155 GLN 0l 59 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.115220 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3329 r_free = 0.3329 target = 0.103099 restraints weight = 45703.320| |-----------------------------------------------------------------------------| r_work (start): 0.3315 rms_B_bonded: 2.44 r_work: 0.3173 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.6574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 26532 Z= 0.176 Angle : 0.653 8.799 35952 Z= 0.347 Chirality : 0.047 0.192 3864 Planarity : 0.004 0.037 4704 Dihedral : 5.665 47.460 3468 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 3.18 % Allowed : 25.49 % Favored : 71.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: 0.27 (0.15), residues: 3120 helix: 1.79 (0.13), residues: 1488 sheet: -2.47 (0.23), residues: 360 loop : -0.93 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG0c 261 TYR 0.045 0.002 TYR0i 66 PHE 0.052 0.002 PHE0g 104 TRP 0.009 0.001 TRP0c 23 HIS 0.003 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00393 (26532) covalent geometry : angle 0.65327 (35952) hydrogen bonds : bond 0.04538 ( 1316) hydrogen bonds : angle 4.93450 ( 3804) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6240 Ramachandran restraints generated. 3120 Oldfield, 0 Emsley, 3120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1144 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 1054 time to evaluate : 1.009 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7390 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7942 (mp10) cc_final: 0.7559 (mp10) REVERT: 0a 67 LYS cc_start: 0.8543 (tttp) cc_final: 0.7939 (ttmm) REVERT: 0a 133 THR cc_start: 0.8596 (p) cc_final: 0.8204 (t) REVERT: 0a 146 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7725 (mm-30) REVERT: 0a 169 LEU cc_start: 0.8330 (tp) cc_final: 0.8074 (tt) REVERT: 0a 170 SER cc_start: 0.8697 (m) cc_final: 0.8289 (t) REVERT: 0a 172 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8518 (mmtt) REVERT: 0a 189 GLU cc_start: 0.8116 (pt0) cc_final: 0.7835 (mt-10) REVERT: 0a 209 LYS cc_start: 0.8656 (mmtt) cc_final: 0.8350 (mmtp) REVERT: 0a 228 LYS cc_start: 0.7766 (mttm) cc_final: 0.7517 (mmmm) REVERT: 0a 248 GLU cc_start: 0.7712 (mm-30) cc_final: 0.6294 (tp30) REVERT: 0a 251 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7832 (pt0) REVERT: 0a 255 THR cc_start: 0.8608 (m) cc_final: 0.8130 (p) REVERT: 0a 262 GLU cc_start: 0.7951 (tt0) cc_final: 0.7471 (tt0) REVERT: 0a 266 GLU cc_start: 0.8378 (mm-30) cc_final: 0.7915 (mm-30) REVERT: 0a 282 TYR cc_start: 0.7195 (p90) cc_final: 0.6957 (p90) REVERT: 0b 67 LYS cc_start: 0.8375 (tttm) cc_final: 0.7911 (ttmm) REVERT: 0b 103 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7664 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7745 (tp30) cc_final: 0.7216 (tp30) REVERT: 0b 146 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7570 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8790 (m-40) cc_final: 0.8300 (t0) REVERT: 0b 169 LEU cc_start: 0.8181 (tp) cc_final: 0.7939 (tt) REVERT: 0b 170 SER cc_start: 0.8813 (m) cc_final: 0.8212 (p) REVERT: 0b 172 LYS cc_start: 0.8682 (mmtt) cc_final: 0.8367 (mmtt) REVERT: 0b 196 ILE cc_start: 0.8968 (mt) cc_final: 0.8396 (tt) REVERT: 0b 209 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8293 (mttm) REVERT: 0b 249 GLN cc_start: 0.8795 (tt0) cc_final: 0.8503 (tt0) REVERT: 0b 255 THR cc_start: 0.8722 (m) cc_final: 0.8236 (p) REVERT: 0b 262 GLU cc_start: 0.8022 (tt0) cc_final: 0.7653 (tt0) REVERT: 0b 266 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8066 (mm-30) REVERT: 0b 267 LYS cc_start: 0.9026 (tptt) cc_final: 0.8792 (tptt) REVERT: 0b 270 GLU cc_start: 0.8210 (tt0) cc_final: 0.7823 (tt0) REVERT: 0b 277 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.8039 (tppt) REVERT: 0b 282 TYR cc_start: 0.6913 (p90) cc_final: 0.6602 (p90) REVERT: 0c 68 ASP cc_start: 0.7828 (t0) cc_final: 0.7465 (t0) REVERT: 0c 83 GLN cc_start: 0.6825 (pm20) cc_final: 0.6329 (pm20) REVERT: 0c 84 ARG cc_start: 0.8017 (mtt-85) cc_final: 0.7700 (mtt-85) REVERT: 0c 91 THR cc_start: 0.8858 (t) cc_final: 0.8475 (t) REVERT: 0c 103 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7665 (mt-10) REVERT: 0c 133 THR cc_start: 0.8406 (p) cc_final: 0.8120 (t) REVERT: 0c 135 GLU cc_start: 0.7956 (tm-30) cc_final: 0.7458 (tm-30) REVERT: 0c 143 GLU cc_start: 0.7613 (tp30) cc_final: 0.7068 (tp30) REVERT: 0c 146 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7613 (mm-30) REVERT: 0c 157 THR cc_start: 0.9118 (p) cc_final: 0.8746 (t) REVERT: 0c 162 ARG cc_start: 0.7947 (mtt-85) cc_final: 0.7547 (mtt-85) REVERT: 0c 169 LEU cc_start: 0.8379 (tp) cc_final: 0.8114 (tt) REVERT: 0c 170 SER cc_start: 0.8718 (m) cc_final: 0.8101 (p) REVERT: 0c 172 LYS cc_start: 0.8864 (mmtt) cc_final: 0.8472 (mmmm) REVERT: 0c 175 TYR cc_start: 0.8391 (t80) cc_final: 0.8026 (t80) REVERT: 0c 191 LEU cc_start: 0.8564 (tp) cc_final: 0.8234 (mt) REVERT: 0c 209 LYS cc_start: 0.8874 (mmtt) cc_final: 0.8576 (mttp) REVERT: 0c 210 LEU cc_start: 0.8840 (mt) cc_final: 0.8590 (mt) REVERT: 0c 262 GLU cc_start: 0.7983 (tt0) cc_final: 0.7717 (tt0) REVERT: 0c 266 GLU cc_start: 0.8354 (mm-30) cc_final: 0.7975 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8665 (pttt) cc_final: 0.8230 (ptmm) REVERT: 0d 14 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7283 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7992 (mm110) cc_final: 0.7541 (mp10) REVERT: 0d 104 PHE cc_start: 0.6364 (m-10) cc_final: 0.6053 (m-80) REVERT: 0d 133 THR cc_start: 0.8528 (p) cc_final: 0.8155 (t) REVERT: 0d 146 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7883 (mm-30) REVERT: 0d 170 SER cc_start: 0.8615 (m) cc_final: 0.8202 (t) REVERT: 0d 209 LYS cc_start: 0.8723 (mmtt) cc_final: 0.8429 (mmtp) REVERT: 0d 228 LYS cc_start: 0.7814 (mttm) cc_final: 0.7556 (mmmm) REVERT: 0d 248 GLU cc_start: 0.7763 (mm-30) cc_final: 0.6466 (mm-30) REVERT: 0d 251 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7538 (pt0) REVERT: 0d 255 THR cc_start: 0.8665 (m) cc_final: 0.8168 (p) REVERT: 0d 262 GLU cc_start: 0.8072 (tt0) cc_final: 0.7730 (tt0) REVERT: 0d 266 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7877 (mm-30) REVERT: 0d 282 TYR cc_start: 0.7249 (p90) cc_final: 0.6954 (p90) REVERT: 0e 40 GLU cc_start: 0.7982 (tp30) cc_final: 0.7679 (tt0) REVERT: 0e 67 LYS cc_start: 0.8377 (tttm) cc_final: 0.8072 (ttmm) REVERT: 0e 83 GLN cc_start: 0.7284 (pm20) cc_final: 0.7020 (pm20) REVERT: 0e 103 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7656 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7742 (tp30) cc_final: 0.6978 (tp30) REVERT: 0e 146 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7574 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8303 (mm) cc_final: 0.7922 (mt) REVERT: 0e 170 SER cc_start: 0.8883 (m) cc_final: 0.8517 (t) REVERT: 0e 172 LYS cc_start: 0.8718 (mmtt) cc_final: 0.8360 (mmtt) REVERT: 0e 179 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7860 (mm-30) REVERT: 0e 189 GLU cc_start: 0.7865 (pt0) cc_final: 0.7344 (mt-10) REVERT: 0e 209 LYS cc_start: 0.8738 (mmtt) cc_final: 0.8331 (mttm) REVERT: 0e 253 SER cc_start: 0.8942 (m) cc_final: 0.8541 (p) REVERT: 0e 262 GLU cc_start: 0.8112 (tt0) cc_final: 0.7678 (tt0) REVERT: 0e 266 GLU cc_start: 0.8454 (mm-30) cc_final: 0.7843 (mm-30) REVERT: 0e 267 LYS cc_start: 0.8923 (mmtt) cc_final: 0.8687 (tptt) REVERT: 0e 270 GLU cc_start: 0.8212 (tt0) cc_final: 0.7826 (tt0) REVERT: 0e 282 TYR cc_start: 0.6539 (p90) cc_final: 0.6173 (p90) REVERT: 0f 41 TRP cc_start: 0.8973 (m100) cc_final: 0.8626 (m100) REVERT: 0f 84 ARG cc_start: 0.7967 (mtt-85) cc_final: 0.7664 (mtt-85) REVERT: 0f 103 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7540 (mt-10) REVERT: 0f 104 PHE cc_start: 0.6193 (OUTLIER) cc_final: 0.5846 (m-80) REVERT: 0f 133 THR cc_start: 0.8381 (p) cc_final: 0.8097 (t) REVERT: 0f 135 GLU cc_start: 0.7975 (tm-30) cc_final: 0.7508 (tm-30) REVERT: 0f 143 GLU cc_start: 0.7612 (tp30) cc_final: 0.7206 (tp30) REVERT: 0f 146 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7565 (mm-30) REVERT: 0f 157 THR cc_start: 0.9124 (p) cc_final: 0.8756 (t) REVERT: 0f 170 SER cc_start: 0.8755 (m) cc_final: 0.8118 (p) REVERT: 0f 172 LYS cc_start: 0.8842 (mmtt) cc_final: 0.8441 (mmmm) REVERT: 0f 191 LEU cc_start: 0.8465 (tp) cc_final: 0.8215 (mt) REVERT: 0f 196 ILE cc_start: 0.8879 (mt) cc_final: 0.8384 (tt) REVERT: 0f 209 LYS cc_start: 0.8831 (mmtt) cc_final: 0.8535 (mttp) REVERT: 0f 210 LEU cc_start: 0.8832 (mt) cc_final: 0.8598 (mt) REVERT: 0f 228 LYS cc_start: 0.7689 (tttt) cc_final: 0.7427 (tttp) REVERT: 0f 257 PHE cc_start: 0.8969 (m-10) cc_final: 0.8601 (m-10) REVERT: 0f 262 GLU cc_start: 0.8017 (tt0) cc_final: 0.7740 (tt0) REVERT: 0f 266 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7956 (mm-30) REVERT: 0g 14 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7431 (mm-30) REVERT: 0g 22 ARG cc_start: 0.8274 (mtm-85) cc_final: 0.7894 (mtp85) REVERT: 0g 67 LYS cc_start: 0.8507 (tttp) cc_final: 0.7972 (ttmm) REVERT: 0g 103 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7557 (mt-10) REVERT: 0g 133 THR cc_start: 0.8492 (p) cc_final: 0.8122 (t) REVERT: 0g 146 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7871 (mm-30) REVERT: 0g 170 SER cc_start: 0.8688 (m) cc_final: 0.8283 (t) REVERT: 0g 191 LEU cc_start: 0.7977 (mm) cc_final: 0.7688 (mt) REVERT: 0g 209 LYS cc_start: 0.8721 (mmtt) cc_final: 0.8416 (mmtp) REVERT: 0g 248 GLU cc_start: 0.7784 (mm-30) cc_final: 0.6577 (mm-30) REVERT: 0g 251 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7529 (pt0) REVERT: 0g 255 THR cc_start: 0.8672 (m) cc_final: 0.8182 (p) REVERT: 0g 262 GLU cc_start: 0.7964 (tt0) cc_final: 0.7659 (tt0) REVERT: 0g 266 GLU cc_start: 0.8251 (mm-30) cc_final: 0.8016 (mm-30) REVERT: 0g 282 TYR cc_start: 0.7147 (p90) cc_final: 0.6903 (p90) REVERT: 0h 19 LYS cc_start: 0.8361 (mttt) cc_final: 0.7871 (mtpt) REVERT: 0h 84 ARG cc_start: 0.8125 (mtt-85) cc_final: 0.7682 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7672 (mm-30) REVERT: 0h 105 LYS cc_start: 0.8758 (mttt) cc_final: 0.8199 (mtpt) REVERT: 0h 140 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7363 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7740 (tp30) cc_final: 0.7079 (tp30) REVERT: 0h 146 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7586 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8317 (mm) cc_final: 0.7909 (mt) REVERT: 0h 170 SER cc_start: 0.8822 (m) cc_final: 0.8169 (p) REVERT: 0h 172 LYS cc_start: 0.8709 (mmtt) cc_final: 0.8226 (mmtt) REVERT: 0h 196 ILE cc_start: 0.8960 (mt) cc_final: 0.8386 (tt) REVERT: 0h 200 LYS cc_start: 0.9103 (tttt) cc_final: 0.8734 (tptp) REVERT: 0h 249 GLN cc_start: 0.8771 (tt0) cc_final: 0.8467 (tt0) REVERT: 0h 262 GLU cc_start: 0.8018 (tt0) cc_final: 0.7672 (tt0) REVERT: 0h 266 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8045 (mm-30) REVERT: 0h 270 GLU cc_start: 0.8222 (tt0) cc_final: 0.7816 (tt0) REVERT: 0h 282 TYR cc_start: 0.6523 (p90) cc_final: 0.6203 (p90) REVERT: 0i 41 TRP cc_start: 0.9006 (m100) cc_final: 0.8627 (m100) REVERT: 0i 67 LYS cc_start: 0.8333 (tttp) cc_final: 0.7824 (ttmm) REVERT: 0i 84 ARG cc_start: 0.7993 (mtt-85) cc_final: 0.7599 (mtt-85) REVERT: 0i 89 GLN cc_start: 0.7821 (mm110) cc_final: 0.7539 (mm-40) REVERT: 0i 133 THR cc_start: 0.8432 (p) cc_final: 0.8138 (t) REVERT: 0i 135 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7273 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7647 (tp30) cc_final: 0.7237 (tp30) REVERT: 0i 146 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7622 (mm-30) REVERT: 0i 153 ASN cc_start: 0.8659 (t0) cc_final: 0.8271 (t0) REVERT: 0i 157 THR cc_start: 0.9101 (p) cc_final: 0.8722 (t) REVERT: 0i 162 ARG cc_start: 0.7924 (mtt-85) cc_final: 0.7523 (mtt-85) REVERT: 0i 169 LEU cc_start: 0.8360 (tp) cc_final: 0.8072 (tt) REVERT: 0i 170 SER cc_start: 0.8696 (m) cc_final: 0.8062 (p) REVERT: 0i 172 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8327 (mmmm) REVERT: 0i 175 TYR cc_start: 0.8411 (t80) cc_final: 0.8005 (t80) REVERT: 0i 191 LEU cc_start: 0.8553 (tp) cc_final: 0.8210 (mt) REVERT: 0i 209 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8550 (mttp) REVERT: 0i 210 LEU cc_start: 0.8842 (mt) cc_final: 0.8597 (mt) REVERT: 0i 262 GLU cc_start: 0.8044 (tt0) cc_final: 0.7736 (tt0) REVERT: 0i 266 GLU cc_start: 0.8319 (mm-30) cc_final: 0.7952 (mm-30) REVERT: 0i 267 LYS cc_start: 0.8962 (tptt) cc_final: 0.8600 (tppt) REVERT: 0j 14 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7315 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8093 (mm110) cc_final: 0.7761 (mp10) REVERT: 0j 89 GLN cc_start: 0.8017 (mm110) cc_final: 0.7728 (mm-40) REVERT: 0j 133 THR cc_start: 0.8527 (p) cc_final: 0.8153 (t) REVERT: 0j 146 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7884 (mm-30) REVERT: 0j 170 SER cc_start: 0.8681 (m) cc_final: 0.8261 (t) REVERT: 0j 209 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8425 (mmtp) REVERT: 0j 248 GLU cc_start: 0.7792 (mm-30) cc_final: 0.6645 (mm-30) REVERT: 0j 251 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7557 (pt0) REVERT: 0j 255 THR cc_start: 0.8589 (m) cc_final: 0.8125 (p) REVERT: 0j 262 GLU cc_start: 0.8016 (tt0) cc_final: 0.7670 (tt0) REVERT: 0j 266 GLU cc_start: 0.8277 (mm-30) cc_final: 0.8041 (mm-30) REVERT: 0j 282 TYR cc_start: 0.7153 (p90) cc_final: 0.6897 (p90) REVERT: 0k 16 GLN cc_start: 0.8559 (mm-40) cc_final: 0.8294 (mm-40) REVERT: 0k 67 LYS cc_start: 0.8460 (ttmm) cc_final: 0.8117 (ttpp) REVERT: 0k 84 ARG cc_start: 0.8123 (mtt-85) cc_final: 0.7767 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7533 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7682 (tp30) cc_final: 0.7039 (tp30) REVERT: 0k 146 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7617 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8310 (mm) cc_final: 0.7901 (mt) REVERT: 0k 170 SER cc_start: 0.8856 (m) cc_final: 0.8192 (p) REVERT: 0k 172 LYS cc_start: 0.8732 (mmtt) cc_final: 0.8377 (mmtt) REVERT: 0k 196 ILE cc_start: 0.8940 (mt) cc_final: 0.8354 (tt) REVERT: 0k 200 LYS cc_start: 0.9109 (tttt) cc_final: 0.8603 (mmmt) REVERT: 0k 209 LYS cc_start: 0.8757 (mmtt) cc_final: 0.8331 (mttm) REVERT: 0k 249 GLN cc_start: 0.8754 (tt0) cc_final: 0.8436 (tt0) REVERT: 0k 255 THR cc_start: 0.8638 (m) cc_final: 0.8247 (p) REVERT: 0k 262 GLU cc_start: 0.8013 (tt0) cc_final: 0.7648 (tt0) REVERT: 0k 266 GLU cc_start: 0.8471 (mm-30) cc_final: 0.8046 (mm-30) REVERT: 0k 270 GLU cc_start: 0.8228 (tt0) cc_final: 0.7835 (tt0) REVERT: 0k 282 TYR cc_start: 0.6440 (p90) cc_final: 0.6148 (p90) REVERT: 0l 66 TYR cc_start: 0.7690 (t80) cc_final: 0.7304 (t80) REVERT: 0l 83 GLN cc_start: 0.6728 (pm20) cc_final: 0.6306 (pm20) REVERT: 0l 84 ARG cc_start: 0.8081 (mtt-85) cc_final: 0.7776 (mtt-85) REVERT: 0l 91 THR cc_start: 0.8679 (t) cc_final: 0.8381 (t) REVERT: 0l 133 THR cc_start: 0.8410 (p) cc_final: 0.8127 (t) REVERT: 0l 135 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7414 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7611 (tp30) cc_final: 0.7206 (tp30) REVERT: 0l 145 LYS cc_start: 0.8604 (tptp) cc_final: 0.8371 (tptp) REVERT: 0l 146 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7552 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8842 (t0) cc_final: 0.8310 (t0) REVERT: 0l 157 THR cc_start: 0.9099 (p) cc_final: 0.8705 (t) REVERT: 0l 169 LEU cc_start: 0.8357 (tp) cc_final: 0.8105 (tt) REVERT: 0l 170 SER cc_start: 0.8700 (m) cc_final: 0.8067 (p) REVERT: 0l 172 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8515 (mtpp) REVERT: 0l 175 TYR cc_start: 0.8375 (t80) cc_final: 0.8016 (t80) REVERT: 0l 209 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8542 (mttp) REVERT: 0l 210 LEU cc_start: 0.8864 (mt) cc_final: 0.8638 (mt) REVERT: 0l 266 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7960 (mm-30) REVERT: 0l 267 LYS cc_start: 0.8918 (tptt) cc_final: 0.8626 (tppt) outliers start: 90 outliers final: 82 residues processed: 1097 average time/residue: 0.1885 time to fit residues: 310.3578 Evaluate side-chains 1120 residues out of total 2832 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 1036 time to evaluate : 0.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 8 THR Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 100 TYR Chi-restraints excluded: chain 0a residue 125 ASP Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 263 GLU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 8 THR Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 8 THR Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 101 GLN Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 152 GLN Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 228 LYS Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP Chi-restraints excluded: chain 0d residue 8 THR Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 100 TYR Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0e residue 8 THR Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 100 TYR Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 8 THR Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 101 GLN Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 195 SER Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 8 THR Chi-restraints excluded: chain 0g residue 18 GLN Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 125 ASP Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 100 TYR Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 8 THR Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 101 GLN Chi-restraints excluded: chain 0i residue 104 PHE Chi-restraints excluded: chain 0i residue 152 GLN Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 195 SER Chi-restraints excluded: chain 0i residue 228 LYS Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 8 THR Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 125 ASP Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 267 LYS Chi-restraints excluded: chain 0k residue 8 THR Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0k residue 283 ASP Chi-restraints excluded: chain 0l residue 8 THR Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 101 GLN Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 228 LYS Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 210 optimal weight: 0.6980 chunk 103 optimal weight: 0.9990 chunk 47 optimal weight: 0.4980 chunk 105 optimal weight: 0.0970 chunk 165 optimal weight: 0.5980 chunk 59 optimal weight: 0.0980 chunk 53 optimal weight: 0.9990 chunk 111 optimal weight: 0.4980 chunk 201 optimal weight: 0.8980 chunk 101 optimal weight: 0.9990 chunk 216 optimal weight: 0.0870 overall best weight: 0.2556 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0b 155 GLN 0b 213 GLN 0c 59 GLN ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 152 GLN 0e 108 ASN 0e 155 GLN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 18 GLN 0h 155 GLN ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 155 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.116292 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.103944 restraints weight = 45386.217| |-----------------------------------------------------------------------------| r_work (start): 0.3340 rms_B_bonded: 2.48 r_work: 0.3197 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3197 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.6632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 26532 Z= 0.154 Angle : 0.649 11.006 35952 Z= 0.344 Chirality : 0.046 0.180 3864 Planarity : 0.004 0.033 4704 Dihedral : 5.552 46.979 3468 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.52 % Favored : 95.48 % Rotamer: Outliers : 3.07 % Allowed : 25.92 % Favored : 71.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % 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: 0.42 (0.15), residues: 3120 helix: 1.94 (0.13), residues: 1488 sheet: -2.45 (0.23), residues: 360 loop : -0.86 (0.18), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG0c 261 TYR 0.044 0.002 TYR0a 66 PHE 0.034 0.002 PHE0g 104 TRP 0.010 0.001 TRP0c 23 HIS 0.003 0.001 HIS0l 26 Details of bonding type rmsd covalent geometry : bond 0.00346 (26532) covalent geometry : angle 0.64887 (35952) hydrogen bonds : bond 0.04163 ( 1316) hydrogen bonds : angle 4.88073 ( 3804) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6698.20 seconds wall clock time: 115 minutes 32.05 seconds (6932.05 seconds total)