Starting phenix.real_space_refine on Mon Feb 19 22:21:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_4678.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_4678.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_4678.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_4678.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qyj_4678/02_2024/6qyj_4678.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 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 Symmetric amino acids flipped None Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 25956 Number of models: 1 Model: "" Number of chains: 12 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 Chain: "0b" 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 Chain: "0c" 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 Chain: "0d" 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 Chain: "0e" 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 Chain: "0f" 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 Chain: "0g" 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 Chain: "0h" 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 Chain: "0i" 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 Chain: "0j" 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 Chain: "0k" 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 Chain: "0l" 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 Time building chain proxies: 13.88, per 1000 atoms: 0.53 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.99 Conformation dependent library (CDL) restraints added in 4.5 seconds 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: 3.17 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: 9.36 Time building geometry restraints manager: 10.59 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: 100.32 - 107.03: 660 107.03 - 113.75: 14139 113.75 - 120.47: 10772 120.47 - 127.18: 10153 127.18 - 133.90: 228 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 2.440 nonbonded pdb=" OH TYR0k 107 " pdb=" O GLU0k 114 " model vdw 2.246 2.440 nonbonded pdb=" OH TYR0g 107 " pdb=" O GLU0g 114 " model vdw 2.247 2.440 nonbonded pdb=" OH TYR0j 107 " pdb=" O GLU0j 114 " model vdw 2.247 2.440 nonbonded pdb=" OH TYR0a 107 " pdb=" O GLU0a 114 " model vdw 2.247 2.440 ... (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 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: 9.940 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.010 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 43.250 Check model and map are aligned: 0.430 Set scattering table: 0.260 Process input model: 69.440 Find NCS groups from input model: 1.960 Set up NCS constraints: 0.210 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:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 128.440 ------------------------------------------------------------------------------- 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= 0.281 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.69 (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 TRP 0.014 0.002 TRP0i 23 HIS 0.007 0.003 HIS0c 26 PHE 0.012 0.002 PHE0c 137 TYR 0.025 0.002 TYR0c 36 ARG 0.007 0.001 ARG0c 281 *********************** 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 fitting. rotamer outliers: 0 poor density : 1399 time to evaluate : 3.159 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: 0.7361 (m-40) cc_final: 0.7077 (m-40) REVERT: 0a 112 MET cc_start: 0.4595 (mmp) cc_final: 0.4210 (mtp) REVERT: 0a 117 MET cc_start: 0.3675 (mtp) cc_final: 0.3350 (mtm) REVERT: 0a 125 ASP cc_start: 0.8207 (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: 0.7640 (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: 0.7680 (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: 0.8349 (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: 0.6907 (p) REVERT: 0c 14 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6997 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8119 (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: 0.5454 (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: 0.7219 (m) cc_final: 0.6588 (p) REVERT: 0c 262 GLU cc_start: 0.6681 (tt0) cc_final: 0.5813 (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: 0.7712 (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: 0.7757 (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: 0.8331 (m-10) cc_final: 0.7914 (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: 0.5630 (pttt) cc_final: 0.5292 (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: 0.8200 (m) cc_final: 0.7599 (p) REVERT: 0e 172 LYS cc_start: 0.8051 (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: 0.6874 (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: 0.8455 (m-30) cc_final: 0.8174 (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: 0.7039 (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: 0.4588 (tp30) cc_final: 0.3725 (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: 0.7459 (tt0) cc_final: 0.7220 (mm110) REVERT: 0i 19 LYS cc_start: 0.7477 (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: 0.4289 (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: 0.7645 (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: 0.4336 (mtp) cc_final: 0.4039 (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: 0.5444 (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: 0.8126 (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: 0.6777 (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: 0.7414 (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: 0.5625 (pttt) cc_final: 0.5364 (pttt) outliers start: 0 outliers final: 0 residues processed: 1399 average time/residue: 0.4036 time to fit residues: 849.3163 Evaluate side-chains 1017 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1017 time to evaluate : 3.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 263 optimal weight: 0.5980 chunk 236 optimal weight: 0.9990 chunk 131 optimal weight: 0.6980 chunk 80 optimal weight: 0.9990 chunk 159 optimal weight: 0.9990 chunk 126 optimal weight: 0.7980 chunk 244 optimal weight: 0.6980 chunk 94 optimal weight: 0.3980 chunk 148 optimal weight: 1.9990 chunk 182 optimal weight: 0.9990 chunk 283 optimal weight: 0.5980 overall best weight: 0.5980 ------------------------------------------------------------------------------- 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 0b 59 GLN 0b 89 GLN ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 155 GLN 0b 249 GLN ** 0c 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 152 GLN 0c 155 GLN ** 0c 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 0e 59 GLN ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 155 GLN 0e 249 GLN ** 0f 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 0h 89 GLN ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 155 GLN 0h 249 GLN ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 152 GLN 0i 155 GLN ** 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 0k 59 GLN 0k 89 GLN ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 155 GLN 0k 249 GLN 0l 108 ASN 0l 152 GLN 0l 155 GLN ** 0l 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6054 moved from start: 0.3850 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= 0.367 Angle : 0.702 5.831 35952 Z= 0.391 Chirality : 0.049 0.157 3864 Planarity : 0.006 0.049 4704 Dihedral : 6.076 41.315 3468 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 7.89 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.26 % Favored : 95.67 % Rotamer: Outliers : 1.94 % Allowed : 11.86 % Favored : 86.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.46 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.13), residues: 3120 helix: -1.00 (0.12), residues: 1488 sheet: -3.02 (0.27), residues: 216 loop : -1.61 (0.15), residues: 1416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP0d 41 HIS 0.005 0.001 HIS0i 26 PHE 0.025 0.002 PHE0a 52 TYR 0.021 0.003 TYR0l 272 ARG 0.010 0.001 ARG0j 281 *********************** 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 1141 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 1086 time to evaluate : 3.042 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 10 ARG cc_start: 0.8266 (mtt180) cc_final: 0.7801 (mtt-85) REVERT: 0a 14 GLU cc_start: 0.7034 (mm-30) cc_final: 0.6779 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7259 (mm110) cc_final: 0.6964 (mp10) REVERT: 0a 22 ARG cc_start: 0.7607 (mtp85) cc_final: 0.7255 (mtm-85) REVERT: 0a 27 TYR cc_start: 0.7222 (m-10) cc_final: 0.6899 (m-80) REVERT: 0a 40 GLU cc_start: 0.5145 (tp30) cc_final: 0.4352 (tt0) REVERT: 0a 42 GLU cc_start: 0.5655 (mt-10) cc_final: 0.5343 (mt-10) REVERT: 0a 67 LYS cc_start: 0.6897 (tttt) cc_final: 0.6608 (ttmm) REVERT: 0a 84 ARG cc_start: 0.6596 (mtt-85) cc_final: 0.6099 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4786 (mmp) cc_final: 0.4268 (mtp) REVERT: 0a 117 MET cc_start: 0.3654 (mtp) cc_final: 0.2244 (mtt) REVERT: 0a 125 ASP cc_start: 0.8203 (m-30) cc_final: 0.7596 (m-30) REVERT: 0a 135 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7183 (tm-30) REVERT: 0a 140 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7321 (mm-30) REVERT: 0a 146 GLU cc_start: 0.8283 (mm-30) cc_final: 0.7972 (mm-30) REVERT: 0a 170 SER cc_start: 0.8081 (m) cc_final: 0.7515 (p) REVERT: 0a 172 LYS cc_start: 0.7855 (mmtt) cc_final: 0.7611 (mmmm) REVERT: 0a 189 GLU cc_start: 0.7301 (pt0) cc_final: 0.6777 (pt0) REVERT: 0a 209 LYS cc_start: 0.8538 (mmtt) cc_final: 0.7952 (mttp) REVERT: 0a 247 ASP cc_start: 0.7329 (m-30) cc_final: 0.6880 (m-30) REVERT: 0a 248 GLU cc_start: 0.6515 (mm-30) cc_final: 0.5971 (mm-30) REVERT: 0a 255 THR cc_start: 0.6979 (m) cc_final: 0.6671 (p) REVERT: 0a 262 GLU cc_start: 0.6297 (tt0) cc_final: 0.5932 (tt0) REVERT: 0a 266 GLU cc_start: 0.6893 (mm-30) cc_final: 0.6598 (mm-30) REVERT: 0a 279 LYS cc_start: 0.5921 (pttt) cc_final: 0.5568 (pttt) REVERT: 0b 14 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7938 (mm-30) REVERT: 0b 40 GLU cc_start: 0.5053 (tp30) cc_final: 0.4630 (tt0) REVERT: 0b 67 LYS cc_start: 0.6728 (tttt) cc_final: 0.6472 (ttmm) REVERT: 0b 106 LEU cc_start: 0.5838 (mt) cc_final: 0.5104 (mt) REVERT: 0b 112 MET cc_start: 0.4554 (mmp) cc_final: 0.4023 (mtm) REVERT: 0b 117 MET cc_start: 0.4275 (mtp) cc_final: 0.3962 (mtm) REVERT: 0b 135 GLU cc_start: 0.7982 (tm-30) cc_final: 0.7191 (tm-30) REVERT: 0b 140 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6695 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7554 (tp30) cc_final: 0.7323 (tp30) REVERT: 0b 146 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7738 (mm-30) REVERT: 0b 160 LEU cc_start: 0.8103 (mt) cc_final: 0.7889 (mt) REVERT: 0b 170 SER cc_start: 0.8162 (m) cc_final: 0.7675 (p) REVERT: 0b 172 LYS cc_start: 0.7861 (mmtt) cc_final: 0.7604 (mmmm) REVERT: 0b 175 TYR cc_start: 0.7811 (t80) cc_final: 0.7587 (t80) REVERT: 0b 189 GLU cc_start: 0.7323 (pt0) cc_final: 0.7038 (pt0) REVERT: 0b 196 ILE cc_start: 0.8634 (mt) cc_final: 0.8390 (tt) REVERT: 0b 209 LYS cc_start: 0.8567 (mmtt) cc_final: 0.7868 (mttm) REVERT: 0b 262 GLU cc_start: 0.6034 (tt0) cc_final: 0.5713 (tt0) REVERT: 0b 266 GLU cc_start: 0.6930 (mm-30) cc_final: 0.6624 (mm-30) REVERT: 0b 267 LYS cc_start: 0.7190 (mmtt) cc_final: 0.6972 (tptt) REVERT: 0c 19 LYS cc_start: 0.7415 (mttt) cc_final: 0.7154 (ttmm) REVERT: 0c 40 GLU cc_start: 0.4801 (tp30) cc_final: 0.4162 (tt0) REVERT: 0c 42 GLU cc_start: 0.5074 (mt-10) cc_final: 0.4721 (mt-10) REVERT: 0c 83 GLN cc_start: 0.4942 (tp40) cc_final: 0.4564 (tp-100) REVERT: 0c 112 MET cc_start: 0.4607 (mmp) cc_final: 0.4354 (mtp) REVERT: 0c 125 ASP cc_start: 0.8265 (m-30) cc_final: 0.7926 (m-30) REVERT: 0c 135 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7274 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7055 (mm-30) cc_final: 0.6745 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7560 (tp30) cc_final: 0.6931 (tp30) REVERT: 0c 146 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7760 (mm-30) REVERT: 0c 157 THR cc_start: 0.8835 (p) cc_final: 0.8445 (t) REVERT: 0c 170 SER cc_start: 0.8220 (m) cc_final: 0.7673 (p) REVERT: 0c 175 TYR cc_start: 0.7733 (t80) cc_final: 0.7405 (t80) REVERT: 0c 189 GLU cc_start: 0.7399 (pt0) cc_final: 0.7092 (pt0) REVERT: 0c 191 LEU cc_start: 0.8455 (tp) cc_final: 0.8064 (mt) REVERT: 0c 199 PHE cc_start: 0.8616 (t80) cc_final: 0.8408 (t80) REVERT: 0c 201 THR cc_start: 0.9111 (m) cc_final: 0.8638 (t) REVERT: 0c 205 TYR cc_start: 0.7835 (t80) cc_final: 0.7516 (t80) REVERT: 0c 209 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8113 (mttp) REVERT: 0c 248 GLU cc_start: 0.7445 (tp30) cc_final: 0.7079 (tp30) REVERT: 0c 262 GLU cc_start: 0.6202 (tt0) cc_final: 0.5797 (tt0) REVERT: 0c 266 GLU cc_start: 0.6930 (mm-30) cc_final: 0.6654 (mm-30) REVERT: 0c 279 LYS cc_start: 0.5587 (pttt) cc_final: 0.5207 (ptmm) REVERT: 0c 283 ASP cc_start: 0.6511 (OUTLIER) cc_final: 0.6172 (p0) REVERT: 0d 10 ARG cc_start: 0.8262 (mtt180) cc_final: 0.7769 (mtt-85) REVERT: 0d 14 GLU cc_start: 0.7044 (mm-30) cc_final: 0.6785 (mm-30) REVERT: 0d 22 ARG cc_start: 0.7605 (mtp85) cc_final: 0.7266 (mtm-85) REVERT: 0d 27 TYR cc_start: 0.7220 (m-10) cc_final: 0.6895 (m-80) REVERT: 0d 40 GLU cc_start: 0.5066 (tp30) cc_final: 0.4268 (tt0) REVERT: 0d 42 GLU cc_start: 0.5623 (mt-10) cc_final: 0.5334 (mt-10) REVERT: 0d 67 LYS cc_start: 0.6897 (tttt) cc_final: 0.6610 (ttmm) REVERT: 0d 112 MET cc_start: 0.4817 (mmp) cc_final: 0.4284 (mtp) REVERT: 0d 117 MET cc_start: 0.3640 (mtp) cc_final: 0.2235 (mtt) REVERT: 0d 125 ASP cc_start: 0.8223 (m-30) cc_final: 0.7509 (m-30) REVERT: 0d 135 GLU cc_start: 0.7922 (tm-30) cc_final: 0.7173 (tm-30) REVERT: 0d 140 GLU cc_start: 0.7535 (mm-30) cc_final: 0.7324 (mm-30) REVERT: 0d 146 GLU cc_start: 0.8284 (mm-30) cc_final: 0.7973 (mm-30) REVERT: 0d 170 SER cc_start: 0.8084 (m) cc_final: 0.7522 (p) REVERT: 0d 172 LYS cc_start: 0.7847 (mmtt) cc_final: 0.7603 (mmmm) REVERT: 0d 189 GLU cc_start: 0.7291 (pt0) cc_final: 0.6810 (pt0) REVERT: 0d 209 LYS cc_start: 0.8525 (mmtt) cc_final: 0.7947 (mttp) REVERT: 0d 247 ASP cc_start: 0.7361 (m-30) cc_final: 0.6930 (m-30) REVERT: 0d 248 GLU cc_start: 0.6445 (mm-30) cc_final: 0.5970 (mm-30) REVERT: 0d 262 GLU cc_start: 0.6288 (tt0) cc_final: 0.5934 (tt0) REVERT: 0d 266 GLU cc_start: 0.6891 (mm-30) cc_final: 0.6602 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5900 (pttt) cc_final: 0.5570 (pttt) REVERT: 0e 40 GLU cc_start: 0.5120 (tp30) cc_final: 0.4556 (tt0) REVERT: 0e 42 GLU cc_start: 0.6155 (mm-30) cc_final: 0.5945 (mm-30) REVERT: 0e 55 LYS cc_start: 0.5418 (mtpt) cc_final: 0.5162 (mtpp) REVERT: 0e 112 MET cc_start: 0.4560 (mmp) cc_final: 0.4137 (mtm) REVERT: 0e 140 GLU cc_start: 0.6944 (mm-30) cc_final: 0.6729 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7542 (tp30) cc_final: 0.7301 (tp30) REVERT: 0e 146 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7793 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8220 (mm) cc_final: 0.7908 (mt) REVERT: 0e 170 SER cc_start: 0.8225 (m) cc_final: 0.7725 (p) REVERT: 0e 172 LYS cc_start: 0.7890 (mmtt) cc_final: 0.7687 (mmmm) REVERT: 0e 191 LEU cc_start: 0.7950 (mt) cc_final: 0.7634 (mm) REVERT: 0e 209 LYS cc_start: 0.8583 (mmtt) cc_final: 0.7988 (mttm) REVERT: 0e 262 GLU cc_start: 0.6093 (tt0) cc_final: 0.5670 (tt0) REVERT: 0e 266 GLU cc_start: 0.6947 (mm-30) cc_final: 0.6699 (mm-30) REVERT: 0e 279 LYS cc_start: 0.5541 (pttt) cc_final: 0.5318 (pttt) REVERT: 0f 19 LYS cc_start: 0.7437 (mttt) cc_final: 0.7163 (ttmm) REVERT: 0f 40 GLU cc_start: 0.4829 (tp30) cc_final: 0.4191 (tt0) REVERT: 0f 42 GLU cc_start: 0.5076 (mt-10) cc_final: 0.4726 (mt-10) REVERT: 0f 83 GLN cc_start: 0.4982 (tp40) cc_final: 0.4609 (tp-100) REVERT: 0f 117 MET cc_start: 0.4674 (mtm) cc_final: 0.3817 (mtt) REVERT: 0f 125 ASP cc_start: 0.8261 (m-30) cc_final: 0.7924 (m-30) REVERT: 0f 135 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7275 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7069 (mm-30) cc_final: 0.6770 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7560 (tp30) cc_final: 0.6944 (tp30) REVERT: 0f 146 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7750 (mm-30) REVERT: 0f 157 THR cc_start: 0.8815 (p) cc_final: 0.8439 (t) REVERT: 0f 170 SER cc_start: 0.8223 (m) cc_final: 0.7675 (p) REVERT: 0f 175 TYR cc_start: 0.7719 (t80) cc_final: 0.7394 (t80) REVERT: 0f 189 GLU cc_start: 0.7350 (pt0) cc_final: 0.7036 (pt0) REVERT: 0f 191 LEU cc_start: 0.8452 (tp) cc_final: 0.8037 (mt) REVERT: 0f 196 ILE cc_start: 0.8639 (mt) cc_final: 0.8437 (tt) REVERT: 0f 199 PHE cc_start: 0.8608 (t80) cc_final: 0.8408 (t80) REVERT: 0f 201 THR cc_start: 0.9108 (m) cc_final: 0.8639 (t) REVERT: 0f 205 TYR cc_start: 0.7875 (t80) cc_final: 0.7483 (t80) REVERT: 0f 209 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8112 (mttp) REVERT: 0f 248 GLU cc_start: 0.7467 (tp30) cc_final: 0.7095 (mm-30) REVERT: 0f 262 GLU cc_start: 0.6114 (tt0) cc_final: 0.5718 (tt0) REVERT: 0f 266 GLU cc_start: 0.6932 (mm-30) cc_final: 0.6656 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5605 (pttt) cc_final: 0.5371 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8267 (mtt180) cc_final: 0.7773 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6785 (mm-30) REVERT: 0g 22 ARG cc_start: 0.7610 (mtp85) cc_final: 0.7267 (mtm-85) REVERT: 0g 27 TYR cc_start: 0.7220 (m-10) cc_final: 0.6895 (m-80) REVERT: 0g 40 GLU cc_start: 0.5068 (tp30) cc_final: 0.4282 (tt0) REVERT: 0g 42 GLU cc_start: 0.5665 (mt-10) cc_final: 0.5354 (mt-10) REVERT: 0g 67 LYS cc_start: 0.6900 (tttt) cc_final: 0.6613 (ttmm) REVERT: 0g 84 ARG cc_start: 0.6607 (mtt-85) cc_final: 0.6065 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4895 (mmp) cc_final: 0.4395 (mtp) REVERT: 0g 117 MET cc_start: 0.3608 (mtp) cc_final: 0.2203 (mtt) REVERT: 0g 125 ASP cc_start: 0.8076 (m-30) cc_final: 0.7653 (m-30) REVERT: 0g 126 MET cc_start: 0.8347 (mtm) cc_final: 0.7901 (mpp) REVERT: 0g 135 GLU cc_start: 0.7888 (tm-30) cc_final: 0.7126 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7538 (mm-30) cc_final: 0.7335 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8283 (mm-30) cc_final: 0.7971 (mm-30) REVERT: 0g 170 SER cc_start: 0.8083 (m) cc_final: 0.7518 (p) REVERT: 0g 172 LYS cc_start: 0.7848 (mmtt) cc_final: 0.7606 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7280 (pt0) cc_final: 0.6785 (pt0) REVERT: 0g 209 LYS cc_start: 0.8537 (mmtt) cc_final: 0.7954 (mttp) REVERT: 0g 247 ASP cc_start: 0.7307 (m-30) cc_final: 0.6845 (m-30) REVERT: 0g 248 GLU cc_start: 0.6520 (mm-30) cc_final: 0.5979 (mm-30) REVERT: 0g 255 THR cc_start: 0.6983 (m) cc_final: 0.6673 (p) REVERT: 0g 262 GLU cc_start: 0.6301 (tt0) cc_final: 0.5924 (tt0) REVERT: 0g 266 GLU cc_start: 0.6830 (mm-30) cc_final: 0.6554 (mm-30) REVERT: 0g 279 LYS cc_start: 0.5898 (pttt) cc_final: 0.5575 (pttt) REVERT: 0h 14 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7952 (mm-30) REVERT: 0h 40 GLU cc_start: 0.5057 (tp30) cc_final: 0.4655 (tt0) REVERT: 0h 67 LYS cc_start: 0.6717 (tttt) cc_final: 0.6479 (tttm) REVERT: 0h 84 ARG cc_start: 0.6585 (mtt-85) cc_final: 0.6367 (mtt-85) REVERT: 0h 106 LEU cc_start: 0.5845 (mt) cc_final: 0.5114 (mt) REVERT: 0h 112 MET cc_start: 0.4611 (mmp) cc_final: 0.4093 (mtm) REVERT: 0h 117 MET cc_start: 0.4254 (mtp) cc_final: 0.3895 (mtm) REVERT: 0h 125 ASP cc_start: 0.8525 (m-30) cc_final: 0.8017 (m-30) REVERT: 0h 135 GLU cc_start: 0.7988 (tm-30) cc_final: 0.7210 (tm-30) REVERT: 0h 140 GLU cc_start: 0.6944 (mm-30) cc_final: 0.6684 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7558 (tp30) cc_final: 0.7321 (tp30) REVERT: 0h 146 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7767 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8217 (mm) cc_final: 0.7841 (mt) REVERT: 0h 170 SER cc_start: 0.8114 (m) cc_final: 0.7567 (p) REVERT: 0h 172 LYS cc_start: 0.7985 (mmtt) cc_final: 0.7720 (mmmm) REVERT: 0h 189 GLU cc_start: 0.7325 (pt0) cc_final: 0.7041 (pt0) REVERT: 0h 196 ILE cc_start: 0.8624 (mt) cc_final: 0.8388 (tt) REVERT: 0h 209 LYS cc_start: 0.8569 (mmtt) cc_final: 0.7870 (mttm) REVERT: 0h 266 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6736 (mm-30) REVERT: 0h 277 LYS cc_start: 0.5360 (mmpt) cc_final: 0.5073 (mmpt) REVERT: 0i 19 LYS cc_start: 0.7435 (mttt) cc_final: 0.7158 (ttmm) REVERT: 0i 40 GLU cc_start: 0.4808 (tp30) cc_final: 0.4168 (tt0) REVERT: 0i 42 GLU cc_start: 0.5081 (mt-10) cc_final: 0.4728 (mt-10) REVERT: 0i 83 GLN cc_start: 0.4984 (tp40) cc_final: 0.4611 (tp-100) REVERT: 0i 125 ASP cc_start: 0.8262 (m-30) cc_final: 0.7920 (m-30) REVERT: 0i 135 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7278 (tm-30) REVERT: 0i 140 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6847 (mm-30) REVERT: 0i 143 GLU cc_start: 0.7553 (tp30) cc_final: 0.6944 (tp30) REVERT: 0i 146 GLU cc_start: 0.8271 (mm-30) cc_final: 0.7753 (mm-30) REVERT: 0i 157 THR cc_start: 0.8832 (p) cc_final: 0.8445 (t) REVERT: 0i 170 SER cc_start: 0.8220 (m) cc_final: 0.7671 (p) REVERT: 0i 175 TYR cc_start: 0.7739 (t80) cc_final: 0.7410 (t80) REVERT: 0i 189 GLU cc_start: 0.7409 (pt0) cc_final: 0.7090 (pt0) REVERT: 0i 191 LEU cc_start: 0.8446 (tp) cc_final: 0.8057 (mt) REVERT: 0i 201 THR cc_start: 0.9112 (m) cc_final: 0.8642 (t) REVERT: 0i 205 TYR cc_start: 0.7840 (t80) cc_final: 0.7530 (t80) REVERT: 0i 209 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8114 (mttp) REVERT: 0i 248 GLU cc_start: 0.7478 (tp30) cc_final: 0.7143 (tp30) REVERT: 0i 262 GLU cc_start: 0.6119 (tt0) cc_final: 0.5705 (tt0) REVERT: 0i 266 GLU cc_start: 0.6930 (mm-30) cc_final: 0.6659 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5597 (pttt) cc_final: 0.5215 (ptmm) REVERT: 0i 283 ASP cc_start: 0.6516 (OUTLIER) cc_final: 0.6177 (p0) REVERT: 0j 10 ARG cc_start: 0.8271 (mtt180) cc_final: 0.7780 (mtt-85) REVERT: 0j 14 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6782 (mm-30) REVERT: 0j 22 ARG cc_start: 0.7609 (mtp85) cc_final: 0.7268 (mtm-85) REVERT: 0j 27 TYR cc_start: 0.7220 (m-10) cc_final: 0.6898 (m-80) REVERT: 0j 40 GLU cc_start: 0.5065 (tp30) cc_final: 0.4275 (tt0) REVERT: 0j 42 GLU cc_start: 0.5631 (mt-10) cc_final: 0.5348 (mt-10) REVERT: 0j 67 LYS cc_start: 0.6900 (tttt) cc_final: 0.6611 (ttmm) REVERT: 0j 84 ARG cc_start: 0.6596 (mtt-85) cc_final: 0.6099 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4892 (mmp) cc_final: 0.4390 (mtp) REVERT: 0j 117 MET cc_start: 0.3646 (mtp) cc_final: 0.2270 (mtt) REVERT: 0j 125 ASP cc_start: 0.8078 (m-30) cc_final: 0.7635 (m-30) REVERT: 0j 126 MET cc_start: 0.8373 (mtm) cc_final: 0.7899 (mpp) REVERT: 0j 135 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7198 (tm-30) REVERT: 0j 146 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7966 (mm-30) REVERT: 0j 170 SER cc_start: 0.8080 (m) cc_final: 0.7513 (p) REVERT: 0j 172 LYS cc_start: 0.7848 (mmtt) cc_final: 0.7607 (mmmm) REVERT: 0j 189 GLU cc_start: 0.7286 (pt0) cc_final: 0.6788 (pt0) REVERT: 0j 209 LYS cc_start: 0.8537 (mmtt) cc_final: 0.7952 (mttp) REVERT: 0j 247 ASP cc_start: 0.7310 (m-30) cc_final: 0.6866 (m-30) REVERT: 0j 248 GLU cc_start: 0.6528 (mm-30) cc_final: 0.5985 (mm-30) REVERT: 0j 255 THR cc_start: 0.6981 (m) cc_final: 0.6680 (p) REVERT: 0j 262 GLU cc_start: 0.6284 (tt0) cc_final: 0.5929 (tt0) REVERT: 0j 266 GLU cc_start: 0.6872 (mm-30) cc_final: 0.6580 (mm-30) REVERT: 0j 279 LYS cc_start: 0.5881 (pttt) cc_final: 0.5569 (pttt) REVERT: 0k 14 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7938 (mm-30) REVERT: 0k 40 GLU cc_start: 0.5058 (tp30) cc_final: 0.4631 (tt0) REVERT: 0k 67 LYS cc_start: 0.6729 (tttt) cc_final: 0.6476 (ttmm) REVERT: 0k 84 ARG cc_start: 0.6569 (mtt-85) cc_final: 0.6361 (mtt-85) REVERT: 0k 106 LEU cc_start: 0.5835 (mt) cc_final: 0.5100 (mt) REVERT: 0k 112 MET cc_start: 0.4614 (mmp) cc_final: 0.4092 (mtm) REVERT: 0k 117 MET cc_start: 0.4276 (mtp) cc_final: 0.3968 (mtm) REVERT: 0k 125 ASP cc_start: 0.8588 (m-30) cc_final: 0.8032 (m-30) REVERT: 0k 135 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7189 (tm-30) REVERT: 0k 140 GLU cc_start: 0.6941 (mm-30) cc_final: 0.6686 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7548 (tp30) cc_final: 0.7313 (tp30) REVERT: 0k 146 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7761 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8213 (mm) cc_final: 0.7838 (mt) REVERT: 0k 170 SER cc_start: 0.8115 (m) cc_final: 0.7568 (p) REVERT: 0k 172 LYS cc_start: 0.7991 (mmtt) cc_final: 0.7728 (mmmm) REVERT: 0k 189 GLU cc_start: 0.7330 (pt0) cc_final: 0.7031 (pt0) REVERT: 0k 196 ILE cc_start: 0.8628 (mt) cc_final: 0.8387 (tt) REVERT: 0k 209 LYS cc_start: 0.8567 (mmtt) cc_final: 0.7869 (mttm) REVERT: 0k 262 GLU cc_start: 0.6039 (tt0) cc_final: 0.5750 (tt0) REVERT: 0k 266 GLU cc_start: 0.6912 (mm-30) cc_final: 0.6644 (mm-30) REVERT: 0k 267 LYS cc_start: 0.7191 (mmtt) cc_final: 0.6971 (tptt) REVERT: 0l 19 LYS cc_start: 0.7431 (mttt) cc_final: 0.7157 (ttmm) REVERT: 0l 40 GLU cc_start: 0.4800 (tp30) cc_final: 0.4163 (tt0) REVERT: 0l 42 GLU cc_start: 0.5084 (mt-10) cc_final: 0.4731 (mt-10) REVERT: 0l 83 GLN cc_start: 0.4969 (tp40) cc_final: 0.4668 (tp-100) REVERT: 0l 112 MET cc_start: 0.4604 (mmp) cc_final: 0.4357 (mtp) REVERT: 0l 135 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7274 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7050 (mm-30) cc_final: 0.6740 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7573 (tp30) cc_final: 0.6955 (tp30) REVERT: 0l 146 GLU cc_start: 0.8243 (mm-30) cc_final: 0.7700 (mm-30) REVERT: 0l 157 THR cc_start: 0.8842 (p) cc_final: 0.8454 (t) REVERT: 0l 170 SER cc_start: 0.8218 (m) cc_final: 0.7673 (p) REVERT: 0l 172 LYS cc_start: 0.8090 (mmtt) cc_final: 0.7743 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7758 (t80) cc_final: 0.7481 (t80) REVERT: 0l 189 GLU cc_start: 0.7407 (pt0) cc_final: 0.7087 (pt0) REVERT: 0l 191 LEU cc_start: 0.8449 (tp) cc_final: 0.8061 (mt) REVERT: 0l 201 THR cc_start: 0.9110 (m) cc_final: 0.8638 (t) REVERT: 0l 205 TYR cc_start: 0.7837 (t80) cc_final: 0.7524 (t80) REVERT: 0l 209 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8116 (mttp) REVERT: 0l 248 GLU cc_start: 0.7516 (tp30) cc_final: 0.7155 (tp30) REVERT: 0l 262 GLU cc_start: 0.6198 (tt0) cc_final: 0.5750 (tt0) REVERT: 0l 266 GLU cc_start: 0.6932 (mm-30) cc_final: 0.6659 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5586 (pttt) cc_final: 0.5200 (ptmm) REVERT: 0l 283 ASP cc_start: 0.6515 (OUTLIER) cc_final: 0.6175 (p0) outliers start: 55 outliers final: 34 residues processed: 1115 average time/residue: 0.4448 time to fit residues: 728.7793 Evaluate side-chains 1047 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 1010 time to evaluate : 3.214 ------------------------------------------------------------------------------- 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 265 CYS Chi-restraints excluded: chain 0c residue 283 ASP 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 195 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 70 VAL Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0i residue 283 ASP 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 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 86 VAL Chi-restraints excluded: chain 0l residue 108 ASN Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 265 CYS Chi-restraints excluded: chain 0l residue 283 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 157 optimal weight: 0.0770 chunk 87 optimal weight: 0.8980 chunk 235 optimal weight: 0.4980 chunk 192 optimal weight: 0.3980 chunk 78 optimal weight: 1.9990 chunk 283 optimal weight: 0.5980 chunk 306 optimal weight: 0.0040 chunk 252 optimal weight: 1.9990 chunk 281 optimal weight: 0.3980 chunk 96 optimal weight: 1.9990 chunk 227 optimal weight: 0.8980 overall best weight: 0.2750 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 153 ASN 0b 152 GLN 0c 89 GLN ** 0c 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 211 ASN ** 0c 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 153 ASN 0e 89 GLN ** 0e 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 32 GLN 0f 89 GLN 0f 108 ASN ** 0f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 124 ASN 0g 153 ASN 0h 152 GLN 0i 89 GLN ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 89 GLN 0j 124 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 153 ASN 0k 152 GLN 0l 89 GLN 0l 108 ASN ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6057 moved from start: 0.4651 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= 0.213 Angle : 0.587 5.664 35952 Z= 0.321 Chirality : 0.046 0.154 3864 Planarity : 0.004 0.046 4704 Dihedral : 5.733 42.563 3468 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.26 % Allowed : 4.10 % Favored : 95.64 % Rotamer: Outliers : 2.65 % Allowed : 15.96 % Favored : 81.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.98 (0.15), residues: 3120 helix: 0.31 (0.13), residues: 1488 sheet: -2.45 (0.26), residues: 324 loop : -1.20 (0.16), residues: 1308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP0k 23 HIS 0.003 0.001 HIS0i 26 PHE 0.018 0.002 PHE0a 52 TYR 0.019 0.002 TYR0g 175 ARG 0.007 0.001 ARG0g 281 *********************** 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 1059 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 984 time to evaluate : 3.272 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: 0a 10 ARG cc_start: 0.8371 (mtt180) cc_final: 0.7926 (mtt-85) REVERT: 0a 14 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6941 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7218 (mm110) cc_final: 0.6857 (mp10) REVERT: 0a 27 TYR cc_start: 0.7143 (m-10) cc_final: 0.6838 (m-80) REVERT: 0a 40 GLU cc_start: 0.5157 (tp30) cc_final: 0.4534 (tt0) REVERT: 0a 42 GLU cc_start: 0.5606 (mt-10) cc_final: 0.5331 (mt-10) REVERT: 0a 84 ARG cc_start: 0.6557 (mtt-85) cc_final: 0.6154 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4666 (mmp) cc_final: 0.4192 (mtp) REVERT: 0a 117 MET cc_start: 0.4470 (mtp) cc_final: 0.3541 (mtt) REVERT: 0a 135 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7061 (tm-30) REVERT: 0a 146 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7922 (mm-30) REVERT: 0a 170 SER cc_start: 0.8117 (m) cc_final: 0.7586 (p) REVERT: 0a 172 LYS cc_start: 0.7874 (mmtt) cc_final: 0.7533 (mmmm) REVERT: 0a 189 GLU cc_start: 0.7303 (pt0) cc_final: 0.6809 (pt0) REVERT: 0a 209 LYS cc_start: 0.8430 (mmtt) cc_final: 0.7936 (mttp) REVERT: 0a 248 GLU cc_start: 0.6396 (mm-30) cc_final: 0.6006 (mm-30) REVERT: 0a 262 GLU cc_start: 0.6292 (tt0) cc_final: 0.5977 (tt0) REVERT: 0a 266 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6528 (mm-30) REVERT: 0a 279 LYS cc_start: 0.5812 (pttt) cc_final: 0.5554 (pttt) REVERT: 0b 14 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7659 (mm-30) REVERT: 0b 40 GLU cc_start: 0.5023 (tp30) cc_final: 0.4643 (tt0) REVERT: 0b 67 LYS cc_start: 0.6712 (tttt) cc_final: 0.6417 (ttmm) REVERT: 0b 106 LEU cc_start: 0.5742 (mt) cc_final: 0.5254 (mt) REVERT: 0b 112 MET cc_start: 0.4436 (mmp) cc_final: 0.4016 (mtp) REVERT: 0b 140 GLU cc_start: 0.6942 (mm-30) cc_final: 0.6711 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7470 (tp30) cc_final: 0.7261 (tp30) REVERT: 0b 146 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7695 (mm-30) REVERT: 0b 170 SER cc_start: 0.8172 (m) cc_final: 0.7695 (p) REVERT: 0b 172 LYS cc_start: 0.7834 (mmtt) cc_final: 0.7543 (mmmm) REVERT: 0b 175 TYR cc_start: 0.7804 (t80) cc_final: 0.7571 (t80) REVERT: 0b 196 ILE cc_start: 0.8650 (mt) cc_final: 0.8389 (tt) REVERT: 0b 209 LYS cc_start: 0.8500 (mmtt) cc_final: 0.7910 (mttm) REVERT: 0b 262 GLU cc_start: 0.6139 (tt0) cc_final: 0.5831 (tt0) REVERT: 0c 18 GLN cc_start: 0.7284 (mm-40) cc_final: 0.6972 (mm-40) REVERT: 0c 40 GLU cc_start: 0.4785 (tp30) cc_final: 0.4152 (tt0) REVERT: 0c 42 GLU cc_start: 0.5101 (mt-10) cc_final: 0.4758 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6856 (ttmm) cc_final: 0.6562 (ttmm) REVERT: 0c 105 LYS cc_start: 0.5412 (tttt) cc_final: 0.5157 (tttt) REVERT: 0c 112 MET cc_start: 0.4539 (mmp) cc_final: 0.4327 (mtp) REVERT: 0c 117 MET cc_start: 0.4716 (mtm) cc_final: 0.4038 (mtt) REVERT: 0c 135 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7400 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7088 (mm-30) cc_final: 0.6799 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7554 (tp30) cc_final: 0.6866 (tp30) REVERT: 0c 146 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7702 (mm-30) REVERT: 0c 157 THR cc_start: 0.8854 (p) cc_final: 0.8446 (t) REVERT: 0c 170 SER cc_start: 0.8253 (m) cc_final: 0.7774 (p) REVERT: 0c 172 LYS cc_start: 0.8210 (mmmm) cc_final: 0.7940 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7782 (t80) cc_final: 0.7511 (t80) REVERT: 0c 189 GLU cc_start: 0.7383 (pt0) cc_final: 0.7105 (pt0) REVERT: 0c 191 LEU cc_start: 0.8396 (tp) cc_final: 0.8084 (mt) REVERT: 0c 200 LYS cc_start: 0.8844 (tttt) cc_final: 0.8497 (ttpt) REVERT: 0c 201 THR cc_start: 0.9112 (m) cc_final: 0.8628 (t) REVERT: 0c 209 LYS cc_start: 0.8687 (mmtt) cc_final: 0.8213 (mttp) REVERT: 0c 228 LYS cc_start: 0.7597 (mttp) cc_final: 0.7019 (tttt) REVERT: 0c 262 GLU cc_start: 0.6101 (tt0) cc_final: 0.5488 (tt0) REVERT: 0c 266 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6664 (mm-30) REVERT: 0c 279 LYS cc_start: 0.5636 (pttt) cc_final: 0.5178 (pttt) REVERT: 0d 10 ARG cc_start: 0.8349 (mtt180) cc_final: 0.7887 (mtt-85) REVERT: 0d 18 GLN cc_start: 0.7121 (mp10) cc_final: 0.6896 (mp10) REVERT: 0d 27 TYR cc_start: 0.7145 (m-10) cc_final: 0.6898 (m-80) REVERT: 0d 40 GLU cc_start: 0.5023 (tp30) cc_final: 0.4333 (tt0) REVERT: 0d 42 GLU cc_start: 0.5613 (mt-10) cc_final: 0.5331 (mt-10) REVERT: 0d 112 MET cc_start: 0.4661 (mmp) cc_final: 0.4192 (mtp) REVERT: 0d 117 MET cc_start: 0.4459 (mtp) cc_final: 0.3564 (mtt) REVERT: 0d 135 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7060 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8316 (mm-30) cc_final: 0.7946 (mm-30) REVERT: 0d 170 SER cc_start: 0.8119 (m) cc_final: 0.7593 (p) REVERT: 0d 172 LYS cc_start: 0.7874 (mmtt) cc_final: 0.7537 (mmmm) REVERT: 0d 189 GLU cc_start: 0.7326 (pt0) cc_final: 0.6851 (pt0) REVERT: 0d 209 LYS cc_start: 0.8425 (mmtt) cc_final: 0.7929 (mttp) REVERT: 0d 248 GLU cc_start: 0.6429 (mm-30) cc_final: 0.5880 (mm-30) REVERT: 0d 255 THR cc_start: 0.6937 (m) cc_final: 0.6711 (p) REVERT: 0d 262 GLU cc_start: 0.6293 (tt0) cc_final: 0.5982 (tt0) REVERT: 0d 266 GLU cc_start: 0.6763 (mm-30) cc_final: 0.6531 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5942 (pttt) cc_final: 0.5653 (pttt) REVERT: 0e 40 GLU cc_start: 0.5158 (tp30) cc_final: 0.4649 (tt0) REVERT: 0e 67 LYS cc_start: 0.6662 (tttm) cc_final: 0.6414 (ttmm) REVERT: 0e 112 MET cc_start: 0.4496 (mmp) cc_final: 0.3965 (mtp) REVERT: 0e 140 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6735 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7490 (tp30) cc_final: 0.7281 (tp30) REVERT: 0e 146 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7708 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8222 (mm) cc_final: 0.7884 (mt) REVERT: 0e 170 SER cc_start: 0.8275 (m) cc_final: 0.7726 (p) REVERT: 0e 172 LYS cc_start: 0.7896 (mmtt) cc_final: 0.7672 (mmmm) REVERT: 0e 209 LYS cc_start: 0.8576 (mmtt) cc_final: 0.7991 (mttm) REVERT: 0e 262 GLU cc_start: 0.6159 (tt0) cc_final: 0.5787 (tt0) REVERT: 0e 266 GLU cc_start: 0.6894 (mm-30) cc_final: 0.6686 (mm-30) REVERT: 0e 279 LYS cc_start: 0.5594 (pttt) cc_final: 0.5380 (pttt) REVERT: 0f 18 GLN cc_start: 0.7282 (mm-40) cc_final: 0.6973 (mm-40) REVERT: 0f 40 GLU cc_start: 0.4864 (tp30) cc_final: 0.4243 (tt0) REVERT: 0f 42 GLU cc_start: 0.5101 (mt-10) cc_final: 0.4757 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6858 (ttmm) cc_final: 0.6564 (ttmm) REVERT: 0f 140 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6794 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7563 (tp30) cc_final: 0.6881 (tp30) REVERT: 0f 146 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7692 (mm-30) REVERT: 0f 157 THR cc_start: 0.8833 (p) cc_final: 0.8439 (t) REVERT: 0f 170 SER cc_start: 0.8222 (m) cc_final: 0.7689 (p) REVERT: 0f 172 LYS cc_start: 0.8207 (mmmm) cc_final: 0.7933 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7780 (t80) cc_final: 0.7507 (t80) REVERT: 0f 189 GLU cc_start: 0.7360 (pt0) cc_final: 0.7069 (pt0) REVERT: 0f 191 LEU cc_start: 0.8387 (tp) cc_final: 0.8040 (mt) REVERT: 0f 200 LYS cc_start: 0.8851 (tttt) cc_final: 0.8502 (ttpt) REVERT: 0f 201 THR cc_start: 0.9109 (m) cc_final: 0.8620 (t) REVERT: 0f 205 TYR cc_start: 0.7847 (t80) cc_final: 0.7525 (t80) REVERT: 0f 209 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8241 (mttp) REVERT: 0f 228 LYS cc_start: 0.7561 (OUTLIER) cc_final: 0.7023 (tttt) REVERT: 0f 248 GLU cc_start: 0.7084 (tp30) cc_final: 0.6773 (tp30) REVERT: 0f 262 GLU cc_start: 0.6023 (tt0) cc_final: 0.5397 (tt0) REVERT: 0f 266 GLU cc_start: 0.6988 (mm-30) cc_final: 0.6670 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5646 (pttt) cc_final: 0.5321 (pttt) REVERT: 0g 10 ARG cc_start: 0.8361 (mtt180) cc_final: 0.7897 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7105 (mm-30) cc_final: 0.6904 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7119 (mp10) cc_final: 0.6894 (mp10) REVERT: 0g 27 TYR cc_start: 0.7146 (m-10) cc_final: 0.6895 (m-80) REVERT: 0g 40 GLU cc_start: 0.5029 (tp30) cc_final: 0.4364 (tt0) REVERT: 0g 42 GLU cc_start: 0.5616 (mt-10) cc_final: 0.5340 (mt-10) REVERT: 0g 67 LYS cc_start: 0.6925 (tttt) cc_final: 0.6600 (ttmm) REVERT: 0g 84 ARG cc_start: 0.6552 (mtt-85) cc_final: 0.6077 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4767 (mmp) cc_final: 0.4304 (mtp) REVERT: 0g 117 MET cc_start: 0.4428 (mtp) cc_final: 0.3526 (mtt) REVERT: 0g 126 MET cc_start: 0.8267 (mtm) cc_final: 0.7856 (mpp) REVERT: 0g 135 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7012 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7266 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8284 (mm-30) cc_final: 0.7919 (mm-30) REVERT: 0g 170 SER cc_start: 0.8121 (m) cc_final: 0.7591 (p) REVERT: 0g 172 LYS cc_start: 0.7869 (mmtt) cc_final: 0.7600 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7329 (pt0) cc_final: 0.6845 (pt0) REVERT: 0g 209 LYS cc_start: 0.8433 (mmtt) cc_final: 0.7939 (mttp) REVERT: 0g 248 GLU cc_start: 0.6401 (mm-30) cc_final: 0.5996 (mm-30) REVERT: 0g 262 GLU cc_start: 0.6359 (tt0) cc_final: 0.6069 (tt0) REVERT: 0g 266 GLU cc_start: 0.6735 (mm-30) cc_final: 0.6497 (mm-30) REVERT: 0g 279 LYS cc_start: 0.5941 (pttt) cc_final: 0.5669 (pttt) REVERT: 0h 14 GLU cc_start: 0.7952 (mm-30) cc_final: 0.7667 (mm-30) REVERT: 0h 40 GLU cc_start: 0.5036 (tp30) cc_final: 0.4695 (tt0) REVERT: 0h 67 LYS cc_start: 0.6708 (tttt) cc_final: 0.6417 (ttmm) REVERT: 0h 68 ASP cc_start: 0.5007 (t0) cc_final: 0.4801 (t0) REVERT: 0h 84 ARG cc_start: 0.6688 (mtt-85) cc_final: 0.6351 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4499 (mmp) cc_final: 0.4082 (mtp) REVERT: 0h 140 GLU cc_start: 0.6935 (mm-30) cc_final: 0.6701 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7472 (tp30) cc_final: 0.7262 (tp30) REVERT: 0h 146 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7765 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8122 (mm) cc_final: 0.7768 (mt) REVERT: 0h 170 SER cc_start: 0.8194 (m) cc_final: 0.7626 (p) REVERT: 0h 177 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.6893 (mp10) REVERT: 0h 209 LYS cc_start: 0.8506 (mmtt) cc_final: 0.7904 (mttm) REVERT: 0h 213 GLN cc_start: 0.8080 (tp40) cc_final: 0.7879 (tp40) REVERT: 0i 18 GLN cc_start: 0.7284 (mm-40) cc_final: 0.6975 (mm-40) REVERT: 0i 40 GLU cc_start: 0.4823 (tp30) cc_final: 0.4217 (tt0) REVERT: 0i 42 GLU cc_start: 0.5108 (mt-10) cc_final: 0.4769 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6854 (ttmm) cc_final: 0.6559 (ttmm) REVERT: 0i 140 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6840 (mm-30) REVERT: 0i 143 GLU cc_start: 0.7558 (tp30) cc_final: 0.6880 (tp30) REVERT: 0i 146 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7692 (mm-30) REVERT: 0i 157 THR cc_start: 0.8855 (p) cc_final: 0.8441 (t) REVERT: 0i 170 SER cc_start: 0.8253 (m) cc_final: 0.7774 (p) REVERT: 0i 172 LYS cc_start: 0.8215 (mmmm) cc_final: 0.7944 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7786 (t80) cc_final: 0.7521 (t80) REVERT: 0i 189 GLU cc_start: 0.7391 (pt0) cc_final: 0.7117 (pt0) REVERT: 0i 191 LEU cc_start: 0.8389 (tp) cc_final: 0.8080 (mt) REVERT: 0i 201 THR cc_start: 0.9110 (m) cc_final: 0.8422 (t) REVERT: 0i 205 TYR cc_start: 0.7806 (t80) cc_final: 0.7542 (t80) REVERT: 0i 209 LYS cc_start: 0.8701 (mmtt) cc_final: 0.8245 (mttp) REVERT: 0i 228 LYS cc_start: 0.7604 (mttp) cc_final: 0.7022 (tttt) REVERT: 0i 248 GLU cc_start: 0.7118 (tp30) cc_final: 0.6759 (tp30) REVERT: 0i 262 GLU cc_start: 0.6025 (tt0) cc_final: 0.5400 (tt0) REVERT: 0i 266 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6707 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5635 (pttt) cc_final: 0.5165 (pttt) REVERT: 0j 10 ARG cc_start: 0.8368 (mtt180) cc_final: 0.7934 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7133 (mp10) cc_final: 0.6875 (mp10) REVERT: 0j 27 TYR cc_start: 0.7134 (m-10) cc_final: 0.6890 (m-80) REVERT: 0j 40 GLU cc_start: 0.5024 (tp30) cc_final: 0.4345 (tt0) REVERT: 0j 42 GLU cc_start: 0.5624 (mt-10) cc_final: 0.5342 (mt-10) REVERT: 0j 84 ARG cc_start: 0.6557 (mtt-85) cc_final: 0.6132 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4779 (mmp) cc_final: 0.4313 (mtp) REVERT: 0j 117 MET cc_start: 0.4494 (mtp) cc_final: 0.3580 (mtt) REVERT: 0j 126 MET cc_start: 0.8259 (mtm) cc_final: 0.7861 (mpp) REVERT: 0j 135 GLU cc_start: 0.7790 (tm-30) cc_final: 0.7076 (tm-30) REVERT: 0j 140 GLU cc_start: 0.7029 (mm-30) cc_final: 0.6760 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8281 (mm-30) cc_final: 0.7933 (mm-30) REVERT: 0j 170 SER cc_start: 0.8116 (m) cc_final: 0.7587 (p) REVERT: 0j 172 LYS cc_start: 0.7869 (mmtt) cc_final: 0.7601 (mmmm) REVERT: 0j 189 GLU cc_start: 0.7330 (pt0) cc_final: 0.6845 (pt0) REVERT: 0j 209 LYS cc_start: 0.8427 (mmtt) cc_final: 0.7935 (mttp) REVERT: 0j 248 GLU cc_start: 0.6408 (mm-30) cc_final: 0.6011 (mm-30) REVERT: 0j 262 GLU cc_start: 0.6330 (tt0) cc_final: 0.6037 (tt0) REVERT: 0j 266 GLU cc_start: 0.6740 (mm-30) cc_final: 0.6513 (mm-30) REVERT: 0j 279 LYS cc_start: 0.5941 (pttt) cc_final: 0.5653 (pttt) REVERT: 0k 14 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7656 (mm-30) REVERT: 0k 40 GLU cc_start: 0.5014 (tp30) cc_final: 0.4647 (tt0) REVERT: 0k 67 LYS cc_start: 0.6712 (tttt) cc_final: 0.6419 (ttmm) REVERT: 0k 84 ARG cc_start: 0.6593 (mtt-85) cc_final: 0.6223 (mtt-85) REVERT: 0k 112 MET cc_start: 0.4498 (mmp) cc_final: 0.4086 (mtp) REVERT: 0k 140 GLU cc_start: 0.6926 (mm-30) cc_final: 0.6705 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7459 (tp30) cc_final: 0.7249 (tp30) REVERT: 0k 146 GLU cc_start: 0.8269 (mm-30) cc_final: 0.7822 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8119 (mm) cc_final: 0.7766 (mt) REVERT: 0k 170 SER cc_start: 0.8195 (m) cc_final: 0.7629 (p) REVERT: 0k 177 GLN cc_start: 0.7354 (OUTLIER) cc_final: 0.6892 (mp10) REVERT: 0k 209 LYS cc_start: 0.8504 (mmtt) cc_final: 0.7915 (mttm) REVERT: 0k 262 GLU cc_start: 0.6174 (tt0) cc_final: 0.5853 (tt0) REVERT: 0l 18 GLN cc_start: 0.7289 (mm-40) cc_final: 0.6977 (mm-40) REVERT: 0l 40 GLU cc_start: 0.4791 (tp30) cc_final: 0.4154 (tt0) REVERT: 0l 42 GLU cc_start: 0.5107 (mt-10) cc_final: 0.4760 (mt-10) REVERT: 0l 67 LYS cc_start: 0.6836 (ttmm) cc_final: 0.6543 (ttmm) REVERT: 0l 89 GLN cc_start: 0.6033 (OUTLIER) cc_final: 0.5512 (mt0) REVERT: 0l 117 MET cc_start: 0.4773 (mtm) cc_final: 0.4265 (mtt) REVERT: 0l 140 GLU cc_start: 0.7074 (mm-30) cc_final: 0.6780 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7569 (tp30) cc_final: 0.6889 (tp30) REVERT: 0l 146 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7666 (mm-30) REVERT: 0l 157 THR cc_start: 0.8852 (p) cc_final: 0.8454 (t) REVERT: 0l 170 SER cc_start: 0.8237 (m) cc_final: 0.7758 (p) REVERT: 0l 172 LYS cc_start: 0.8067 (mmtt) cc_final: 0.7728 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7780 (t80) cc_final: 0.7503 (t80) REVERT: 0l 189 GLU cc_start: 0.7392 (pt0) cc_final: 0.7118 (pt0) REVERT: 0l 191 LEU cc_start: 0.8379 (tp) cc_final: 0.8083 (mt) REVERT: 0l 200 LYS cc_start: 0.8843 (tttt) cc_final: 0.8558 (tptt) REVERT: 0l 201 THR cc_start: 0.9107 (m) cc_final: 0.8426 (t) REVERT: 0l 209 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8246 (mttp) REVERT: 0l 228 LYS cc_start: 0.7600 (mttp) cc_final: 0.7021 (tttt) REVERT: 0l 262 GLU cc_start: 0.6102 (tt0) cc_final: 0.5504 (tt0) REVERT: 0l 266 GLU cc_start: 0.7016 (mm-30) cc_final: 0.6716 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5628 (pttt) cc_final: 0.5162 (pttt) outliers start: 75 outliers final: 45 residues processed: 1014 average time/residue: 0.4467 time to fit residues: 663.6037 Evaluate side-chains 1021 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 972 time to evaluate : 3.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 191 LEU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET 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 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 191 LEU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 283 ASP Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 125 ASP Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 259 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 228 LYS 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 191 LEU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 262 GLU Chi-restraints excluded: chain 0h residue 265 CYS 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 191 LEU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 259 LYS Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 89 GLN Chi-restraints excluded: chain 0l residue 126 MET 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 280 optimal weight: 0.9980 chunk 213 optimal weight: 0.7980 chunk 147 optimal weight: 0.8980 chunk 31 optimal weight: 0.8980 chunk 135 optimal weight: 0.6980 chunk 190 optimal weight: 0.5980 chunk 284 optimal weight: 0.9980 chunk 301 optimal weight: 1.9990 chunk 148 optimal weight: 0.9980 chunk 269 optimal weight: 0.6980 chunk 81 optimal weight: 0.0570 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0c 26 HIS ** 0c 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 153 ASN ** 0c 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 89 GLN 0d 124 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 153 ASN ** 0f 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 89 GLN 0g 124 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 89 GLN 0j 124 ASN 0l 89 GLN 0l 153 ASN ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6090 moved from start: 0.5248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 26532 Z= 0.336 Angle : 0.625 9.428 35952 Z= 0.339 Chirality : 0.048 0.156 3864 Planarity : 0.004 0.051 4704 Dihedral : 5.730 42.994 3468 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 8.96 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.42 % Favored : 95.54 % Rotamer: Outliers : 3.46 % Allowed : 18.08 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.15), residues: 3120 helix: 0.70 (0.13), residues: 1488 sheet: -2.30 (0.22), residues: 456 loop : -1.16 (0.17), residues: 1176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP0b 23 HIS 0.005 0.001 HIS0l 26 PHE 0.022 0.002 PHE0d 128 TYR 0.022 0.002 TYR0c 205 ARG 0.006 0.001 ARG0b 22 *********************** 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 1195 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 1097 time to evaluate : 3.666 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: 0a 10 ARG cc_start: 0.8429 (mtt180) cc_final: 0.7905 (mtt-85) REVERT: 0a 14 GLU cc_start: 0.7100 (mm-30) cc_final: 0.6856 (mm-30) REVERT: 0a 18 GLN cc_start: 0.7357 (mm110) cc_final: 0.7029 (mp10) REVERT: 0a 27 TYR cc_start: 0.7270 (m-10) cc_final: 0.6933 (m-80) REVERT: 0a 40 GLU cc_start: 0.5187 (tp30) cc_final: 0.4632 (tt0) REVERT: 0a 42 GLU cc_start: 0.5698 (mt-10) cc_final: 0.5395 (mt-10) REVERT: 0a 67 LYS cc_start: 0.6705 (tttt) cc_final: 0.6409 (tttp) REVERT: 0a 84 ARG cc_start: 0.6569 (mtt-85) cc_final: 0.6141 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4697 (mmp) cc_final: 0.4225 (mtp) REVERT: 0a 117 MET cc_start: 0.5174 (mtp) cc_final: 0.4211 (mtt) REVERT: 0a 133 THR cc_start: 0.7459 (m) cc_final: 0.7026 (t) REVERT: 0a 135 GLU cc_start: 0.7789 (tm-30) cc_final: 0.7084 (tm-30) REVERT: 0a 140 GLU cc_start: 0.7256 (mm-30) cc_final: 0.6954 (mm-30) REVERT: 0a 146 GLU cc_start: 0.8268 (mm-30) cc_final: 0.7958 (mm-30) REVERT: 0a 170 SER cc_start: 0.8199 (m) cc_final: 0.7680 (p) REVERT: 0a 172 LYS cc_start: 0.7969 (mmtt) cc_final: 0.7619 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8348 (mmtt) cc_final: 0.8033 (mmtp) REVERT: 0a 248 GLU cc_start: 0.6416 (mm-30) cc_final: 0.5952 (mm-30) REVERT: 0a 262 GLU cc_start: 0.6204 (tt0) cc_final: 0.5939 (tt0) REVERT: 0a 266 GLU cc_start: 0.6778 (mm-30) cc_final: 0.6556 (mm-30) REVERT: 0b 14 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7612 (mm-30) REVERT: 0b 16 GLN cc_start: 0.8035 (mm110) cc_final: 0.7694 (mm110) REVERT: 0b 40 GLU cc_start: 0.5246 (tp30) cc_final: 0.4844 (tt0) REVERT: 0b 67 LYS cc_start: 0.6685 (tttt) cc_final: 0.6423 (ttmm) REVERT: 0b 68 ASP cc_start: 0.5218 (t0) cc_final: 0.4907 (t0) REVERT: 0b 71 ILE cc_start: 0.6243 (tp) cc_final: 0.5912 (tp) REVERT: 0b 85 ASP cc_start: 0.4185 (p0) cc_final: 0.3854 (p0) REVERT: 0b 106 LEU cc_start: 0.5669 (mt) cc_final: 0.5100 (mt) REVERT: 0b 112 MET cc_start: 0.4525 (mmp) cc_final: 0.4094 (mtp) REVERT: 0b 117 MET cc_start: 0.5093 (mtt) cc_final: 0.4773 (mtt) REVERT: 0b 140 GLU cc_start: 0.6977 (mm-30) cc_final: 0.6696 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7442 (tp30) cc_final: 0.7213 (tp30) REVERT: 0b 146 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7563 (mm-30) REVERT: 0b 170 SER cc_start: 0.8241 (m) cc_final: 0.7692 (p) REVERT: 0b 172 LYS cc_start: 0.8065 (mmtt) cc_final: 0.7687 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8747 (mt) cc_final: 0.8446 (tt) REVERT: 0b 209 LYS cc_start: 0.8531 (mmtt) cc_final: 0.8068 (mttm) REVERT: 0b 213 GLN cc_start: 0.7954 (tp40) cc_final: 0.7356 (tp-100) REVERT: 0b 248 GLU cc_start: 0.7151 (tp30) cc_final: 0.6871 (tp30) REVERT: 0c 40 GLU cc_start: 0.5108 (tp30) cc_final: 0.4570 (tt0) REVERT: 0c 42 GLU cc_start: 0.5324 (mt-10) cc_final: 0.4996 (mt-10) REVERT: 0c 68 ASP cc_start: 0.5115 (t0) cc_final: 0.4866 (t0) REVERT: 0c 83 GLN cc_start: 0.4853 (tp-100) cc_final: 0.4557 (tp-100) REVERT: 0c 117 MET cc_start: 0.5240 (mtm) cc_final: 0.4722 (mtt) REVERT: 0c 135 GLU cc_start: 0.7961 (tm-30) cc_final: 0.7460 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7038 (mm-30) cc_final: 0.6756 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7553 (tp30) cc_final: 0.6858 (tp30) REVERT: 0c 146 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7727 (mm-30) REVERT: 0c 153 ASN cc_start: 0.8339 (m-40) cc_final: 0.8110 (t0) REVERT: 0c 157 THR cc_start: 0.8883 (p) cc_final: 0.8520 (t) REVERT: 0c 161 ILE cc_start: 0.8103 (mt) cc_final: 0.7708 (tt) REVERT: 0c 170 SER cc_start: 0.8227 (m) cc_final: 0.7700 (p) REVERT: 0c 172 LYS cc_start: 0.8255 (mmmm) cc_final: 0.7938 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7803 (t80) cc_final: 0.7593 (t80) REVERT: 0c 191 LEU cc_start: 0.8493 (tp) cc_final: 0.8130 (mt) REVERT: 0c 192 ASP cc_start: 0.7501 (m-30) cc_final: 0.7127 (m-30) REVERT: 0c 201 THR cc_start: 0.9085 (m) cc_final: 0.8660 (t) REVERT: 0c 209 LYS cc_start: 0.8785 (mmtt) cc_final: 0.8319 (mttp) REVERT: 0c 210 LEU cc_start: 0.8284 (mt) cc_final: 0.8073 (mt) REVERT: 0c 248 GLU cc_start: 0.7072 (tp30) cc_final: 0.6747 (tp30) REVERT: 0c 262 GLU cc_start: 0.6082 (tt0) cc_final: 0.5734 (tt0) REVERT: 0c 266 GLU cc_start: 0.7028 (mm-30) cc_final: 0.6800 (mm-30) REVERT: 0c 279 LYS cc_start: 0.5490 (pttt) cc_final: 0.5192 (ptmm) REVERT: 0c 283 ASP cc_start: 0.6197 (p0) cc_final: 0.5793 (p0) REVERT: 0d 10 ARG cc_start: 0.8342 (mtt180) cc_final: 0.8007 (mtt180) REVERT: 0d 18 GLN cc_start: 0.7222 (mp10) cc_final: 0.6779 (mp10) REVERT: 0d 27 TYR cc_start: 0.7172 (m-10) cc_final: 0.6843 (m-80) REVERT: 0d 40 GLU cc_start: 0.5253 (tp30) cc_final: 0.4717 (tt0) REVERT: 0d 42 GLU cc_start: 0.5701 (mt-10) cc_final: 0.5412 (mt-10) REVERT: 0d 67 LYS cc_start: 0.6705 (tttt) cc_final: 0.6414 (tttp) REVERT: 0d 104 PHE cc_start: 0.2424 (m-80) cc_final: 0.2166 (m-80) REVERT: 0d 112 MET cc_start: 0.4694 (mmp) cc_final: 0.4232 (mtp) REVERT: 0d 117 MET cc_start: 0.5174 (mtp) cc_final: 0.4171 (mtt) REVERT: 0d 133 THR cc_start: 0.7453 (m) cc_final: 0.7022 (t) REVERT: 0d 135 GLU cc_start: 0.7785 (tm-30) cc_final: 0.7090 (tm-30) REVERT: 0d 140 GLU cc_start: 0.7320 (mm-30) cc_final: 0.7000 (mm-30) REVERT: 0d 146 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7898 (mm-30) REVERT: 0d 170 SER cc_start: 0.8201 (m) cc_final: 0.7672 (p) REVERT: 0d 172 LYS cc_start: 0.7964 (mmtt) cc_final: 0.7623 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8360 (mmtt) cc_final: 0.8048 (mmtp) REVERT: 0d 262 GLU cc_start: 0.6200 (tt0) cc_final: 0.5932 (tt0) REVERT: 0d 266 GLU cc_start: 0.6781 (mm-30) cc_final: 0.6556 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5571 (pttt) cc_final: 0.5361 (pttt) REVERT: 0e 40 GLU cc_start: 0.5297 (tp30) cc_final: 0.4880 (tt0) REVERT: 0e 68 ASP cc_start: 0.5078 (t0) cc_final: 0.4789 (t0) REVERT: 0e 112 MET cc_start: 0.4453 (mmp) cc_final: 0.4155 (mtp) REVERT: 0e 140 GLU cc_start: 0.6981 (mm-30) cc_final: 0.6735 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7441 (tp30) cc_final: 0.7199 (tp30) REVERT: 0e 146 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7642 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8170 (mm) cc_final: 0.7809 (mt) REVERT: 0e 170 SER cc_start: 0.8461 (m) cc_final: 0.7929 (p) REVERT: 0e 172 LYS cc_start: 0.7995 (mmtt) cc_final: 0.7631 (mmmm) REVERT: 0e 209 LYS cc_start: 0.8561 (mmtt) cc_final: 0.8029 (mttm) REVERT: 0e 262 GLU cc_start: 0.6275 (tt0) cc_final: 0.6009 (tt0) REVERT: 0e 275 ASN cc_start: 0.6772 (m-40) cc_final: 0.6362 (t0) REVERT: 0e 279 LYS cc_start: 0.5355 (pttt) cc_final: 0.5097 (pttt) REVERT: 0e 282 TYR cc_start: 0.6286 (p90) cc_final: 0.6084 (p90) REVERT: 0f 40 GLU cc_start: 0.5144 (tp30) cc_final: 0.4599 (tt0) REVERT: 0f 42 GLU cc_start: 0.5450 (mt-10) cc_final: 0.5171 (mt-10) REVERT: 0f 68 ASP cc_start: 0.5099 (t0) cc_final: 0.4851 (t0) REVERT: 0f 74 ILE cc_start: 0.6154 (OUTLIER) cc_final: 0.5829 (pt) REVERT: 0f 83 GLN cc_start: 0.4819 (tp-100) cc_final: 0.4541 (tp-100) REVERT: 0f 135 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7514 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6768 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7558 (tp30) cc_final: 0.6867 (tp30) REVERT: 0f 146 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7709 (mm-30) REVERT: 0f 153 ASN cc_start: 0.8345 (m-40) cc_final: 0.8122 (t0) REVERT: 0f 157 THR cc_start: 0.8883 (p) cc_final: 0.8489 (t) REVERT: 0f 161 ILE cc_start: 0.8094 (mt) cc_final: 0.7704 (tt) REVERT: 0f 170 SER cc_start: 0.8202 (m) cc_final: 0.7754 (p) REVERT: 0f 172 LYS cc_start: 0.8254 (mmmm) cc_final: 0.7930 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7800 (t80) cc_final: 0.7568 (t80) REVERT: 0f 191 LEU cc_start: 0.8478 (tp) cc_final: 0.8131 (mt) REVERT: 0f 192 ASP cc_start: 0.7500 (m-30) cc_final: 0.7115 (m-30) REVERT: 0f 205 TYR cc_start: 0.7990 (t80) cc_final: 0.7507 (t80) REVERT: 0f 209 LYS cc_start: 0.8788 (mmtt) cc_final: 0.8335 (mttp) REVERT: 0f 248 GLU cc_start: 0.7041 (tp30) cc_final: 0.6727 (tp30) REVERT: 0f 262 GLU cc_start: 0.6136 (tt0) cc_final: 0.5783 (tt0) REVERT: 0f 266 GLU cc_start: 0.7030 (mm-30) cc_final: 0.6801 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5614 (pttt) cc_final: 0.5176 (ptmm) REVERT: 0f 283 ASP cc_start: 0.6058 (t0) cc_final: 0.5307 (p0) REVERT: 0g 10 ARG cc_start: 0.8350 (mtt180) cc_final: 0.7897 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7018 (mm-30) cc_final: 0.6742 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7194 (mp10) cc_final: 0.6888 (mp10) REVERT: 0g 27 TYR cc_start: 0.7183 (m-10) cc_final: 0.6823 (m-80) REVERT: 0g 40 GLU cc_start: 0.5211 (tp30) cc_final: 0.4686 (tt0) REVERT: 0g 42 GLU cc_start: 0.5708 (mt-10) cc_final: 0.5409 (mt-10) REVERT: 0g 67 LYS cc_start: 0.6714 (tttt) cc_final: 0.6408 (tttp) REVERT: 0g 84 ARG cc_start: 0.6635 (mtt-85) cc_final: 0.6092 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4817 (mmp) cc_final: 0.4396 (mtp) REVERT: 0g 117 MET cc_start: 0.5103 (mtp) cc_final: 0.4182 (mtt) REVERT: 0g 124 ASN cc_start: 0.6806 (OUTLIER) cc_final: 0.6391 (p0) REVERT: 0g 125 ASP cc_start: 0.8155 (m-30) cc_final: 0.7940 (m-30) REVERT: 0g 126 MET cc_start: 0.8167 (mtm) cc_final: 0.7746 (mpp) REVERT: 0g 133 THR cc_start: 0.7452 (m) cc_final: 0.7019 (t) REVERT: 0g 135 GLU cc_start: 0.7749 (tm-30) cc_final: 0.7028 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7578 (mm-30) cc_final: 0.7304 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7915 (mm-30) REVERT: 0g 170 SER cc_start: 0.8203 (m) cc_final: 0.7678 (p) REVERT: 0g 172 LYS cc_start: 0.7981 (mmtt) cc_final: 0.7642 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8054 (mmtp) REVERT: 0g 248 GLU cc_start: 0.6416 (mm-30) cc_final: 0.5950 (mm-30) REVERT: 0g 262 GLU cc_start: 0.6209 (tt0) cc_final: 0.5949 (tt0) REVERT: 0g 266 GLU cc_start: 0.6790 (mm-30) cc_final: 0.6551 (mm-30) REVERT: 0h 40 GLU cc_start: 0.5273 (tp30) cc_final: 0.4903 (tt0) REVERT: 0h 54 GLU cc_start: 0.6238 (tp30) cc_final: 0.5972 (tp30) REVERT: 0h 67 LYS cc_start: 0.6684 (tttt) cc_final: 0.6356 (ttmm) REVERT: 0h 68 ASP cc_start: 0.5036 (t0) cc_final: 0.4680 (t0) REVERT: 0h 84 ARG cc_start: 0.6945 (mtt-85) cc_final: 0.6364 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4562 (mmp) cc_final: 0.4107 (mtp) REVERT: 0h 117 MET cc_start: 0.5099 (mtt) cc_final: 0.4789 (mtt) REVERT: 0h 140 GLU cc_start: 0.6977 (mm-30) cc_final: 0.6701 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7446 (tp30) cc_final: 0.7062 (mm-30) REVERT: 0h 146 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7713 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8163 (mm) cc_final: 0.7789 (mt) REVERT: 0h 170 SER cc_start: 0.8402 (m) cc_final: 0.7830 (p) REVERT: 0h 172 LYS cc_start: 0.8068 (mmmm) cc_final: 0.7866 (mmmm) REVERT: 0h 189 GLU cc_start: 0.7473 (pt0) cc_final: 0.7081 (mt-10) REVERT: 0h 196 ILE cc_start: 0.8700 (mt) cc_final: 0.8356 (tt) REVERT: 0h 209 LYS cc_start: 0.8483 (mmtt) cc_final: 0.7826 (mttm) REVERT: 0h 262 GLU cc_start: 0.6208 (OUTLIER) cc_final: 0.5934 (tm-30) REVERT: 0h 266 GLU cc_start: 0.6290 (mm-30) cc_final: 0.5759 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6802 (mt-10) REVERT: 0i 40 GLU cc_start: 0.5092 (tp30) cc_final: 0.4580 (tt0) REVERT: 0i 42 GLU cc_start: 0.5445 (mt-10) cc_final: 0.5166 (mt-10) REVERT: 0i 68 ASP cc_start: 0.5097 (t0) cc_final: 0.4838 (t0) REVERT: 0i 83 GLN cc_start: 0.4957 (tp-100) cc_final: 0.4708 (tp-100) REVERT: 0i 105 LYS cc_start: 0.5502 (tttt) cc_final: 0.5230 (tttt) REVERT: 0i 117 MET cc_start: 0.5499 (mtm) cc_final: 0.4941 (mtt) REVERT: 0i 135 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7489 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7561 (tp30) cc_final: 0.6872 (tp30) REVERT: 0i 146 GLU cc_start: 0.8232 (mm-30) cc_final: 0.7700 (mm-30) REVERT: 0i 153 ASN cc_start: 0.8345 (m-40) cc_final: 0.8102 (t0) REVERT: 0i 157 THR cc_start: 0.8889 (p) cc_final: 0.8520 (t) REVERT: 0i 161 ILE cc_start: 0.8102 (mt) cc_final: 0.7748 (tt) REVERT: 0i 170 SER cc_start: 0.8223 (m) cc_final: 0.7700 (p) REVERT: 0i 172 LYS cc_start: 0.8244 (mmmm) cc_final: 0.7924 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7820 (t80) cc_final: 0.7577 (t80) REVERT: 0i 191 LEU cc_start: 0.8503 (tp) cc_final: 0.8131 (mt) REVERT: 0i 192 ASP cc_start: 0.7512 (m-30) cc_final: 0.7119 (m-30) REVERT: 0i 201 THR cc_start: 0.9061 (m) cc_final: 0.8760 (t) REVERT: 0i 205 TYR cc_start: 0.7950 (t80) cc_final: 0.7457 (t80) REVERT: 0i 209 LYS cc_start: 0.8784 (mmtt) cc_final: 0.8327 (mttp) REVERT: 0i 248 GLU cc_start: 0.7045 (tp30) cc_final: 0.6726 (tp30) REVERT: 0i 262 GLU cc_start: 0.6113 (tt0) cc_final: 0.5761 (tt0) REVERT: 0i 266 GLU cc_start: 0.7031 (mm-30) cc_final: 0.6807 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5494 (pttt) cc_final: 0.5234 (ptmm) REVERT: 0i 283 ASP cc_start: 0.6233 (p0) cc_final: 0.5585 (p0) REVERT: 0j 10 ARG cc_start: 0.8363 (mtt180) cc_final: 0.7858 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7235 (mp10) cc_final: 0.6981 (mp10) REVERT: 0j 27 TYR cc_start: 0.7270 (m-10) cc_final: 0.6941 (m-80) REVERT: 0j 40 GLU cc_start: 0.5250 (tp30) cc_final: 0.4721 (tt0) REVERT: 0j 42 GLU cc_start: 0.5709 (mt-10) cc_final: 0.5412 (mt-10) REVERT: 0j 67 LYS cc_start: 0.6704 (tttt) cc_final: 0.6410 (tttp) REVERT: 0j 84 ARG cc_start: 0.6567 (mtt-85) cc_final: 0.6144 (mtt-85) REVERT: 0j 104 PHE cc_start: 0.2413 (m-80) cc_final: 0.2152 (m-80) REVERT: 0j 112 MET cc_start: 0.4829 (mmp) cc_final: 0.4356 (mtp) REVERT: 0j 117 MET cc_start: 0.5197 (mtp) cc_final: 0.4239 (mtt) REVERT: 0j 124 ASN cc_start: 0.6820 (OUTLIER) cc_final: 0.6392 (p0) REVERT: 0j 125 ASP cc_start: 0.8173 (m-30) cc_final: 0.7966 (m-30) REVERT: 0j 126 MET cc_start: 0.8160 (mtm) cc_final: 0.7751 (mpp) REVERT: 0j 133 THR cc_start: 0.7445 (m) cc_final: 0.7008 (t) REVERT: 0j 135 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7080 (tm-30) REVERT: 0j 140 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6701 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7946 (mm-30) REVERT: 0j 170 SER cc_start: 0.8197 (m) cc_final: 0.7842 (t) REVERT: 0j 172 LYS cc_start: 0.7966 (mmtt) cc_final: 0.7626 (mmmm) REVERT: 0j 209 LYS cc_start: 0.8346 (mmtt) cc_final: 0.8037 (mmtp) REVERT: 0j 248 GLU cc_start: 0.6434 (mm-30) cc_final: 0.5964 (mm-30) REVERT: 0j 262 GLU cc_start: 0.6203 (tt0) cc_final: 0.5936 (tt0) REVERT: 0j 266 GLU cc_start: 0.6781 (mm-30) cc_final: 0.6558 (mm-30) REVERT: 0k 14 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7603 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7810 (mm110) REVERT: 0k 40 GLU cc_start: 0.5243 (tp30) cc_final: 0.4829 (tt0) REVERT: 0k 67 LYS cc_start: 0.6688 (tttt) cc_final: 0.6426 (ttmm) REVERT: 0k 68 ASP cc_start: 0.5215 (t0) cc_final: 0.4905 (t0) REVERT: 0k 71 ILE cc_start: 0.6278 (tp) cc_final: 0.5950 (tp) REVERT: 0k 84 ARG cc_start: 0.6744 (mtt-85) cc_final: 0.6200 (mtt-85) REVERT: 0k 85 ASP cc_start: 0.4276 (p0) cc_final: 0.4037 (p0) REVERT: 0k 112 MET cc_start: 0.4566 (mmp) cc_final: 0.4113 (mtp) REVERT: 0k 117 MET cc_start: 0.5108 (mtt) cc_final: 0.4792 (mtt) REVERT: 0k 140 GLU cc_start: 0.6976 (mm-30) cc_final: 0.6709 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7433 (tp30) cc_final: 0.7204 (tp30) REVERT: 0k 146 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7639 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8156 (mm) cc_final: 0.7785 (mt) REVERT: 0k 170 SER cc_start: 0.8402 (m) cc_final: 0.7830 (p) REVERT: 0k 189 GLU cc_start: 0.7499 (pt0) cc_final: 0.7290 (mt-10) REVERT: 0k 196 ILE cc_start: 0.8700 (mt) cc_final: 0.8357 (tt) REVERT: 0k 209 LYS cc_start: 0.8530 (mmtt) cc_final: 0.8066 (mttm) REVERT: 0k 248 GLU cc_start: 0.7151 (tp30) cc_final: 0.6869 (tp30) REVERT: 0l 40 GLU cc_start: 0.5113 (tp30) cc_final: 0.4539 (tt0) REVERT: 0l 42 GLU cc_start: 0.5327 (mt-10) cc_final: 0.4995 (mt-10) REVERT: 0l 68 ASP cc_start: 0.5134 (t0) cc_final: 0.4853 (t0) REVERT: 0l 89 GLN cc_start: 0.5749 (OUTLIER) cc_final: 0.5133 (mt0) REVERT: 0l 117 MET cc_start: 0.5407 (mtm) cc_final: 0.5175 (mtt) REVERT: 0l 135 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7515 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6780 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7566 (tp30) cc_final: 0.6859 (tp30) REVERT: 0l 146 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7675 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8359 (m-40) cc_final: 0.8088 (t0) REVERT: 0l 157 THR cc_start: 0.8912 (p) cc_final: 0.8542 (t) REVERT: 0l 170 SER cc_start: 0.8211 (m) cc_final: 0.7678 (p) REVERT: 0l 172 LYS cc_start: 0.8144 (mmtt) cc_final: 0.7746 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7730 (t80) cc_final: 0.7490 (t80) REVERT: 0l 191 LEU cc_start: 0.8496 (tp) cc_final: 0.8142 (mt) REVERT: 0l 192 ASP cc_start: 0.7395 (m-30) cc_final: 0.7021 (m-30) REVERT: 0l 201 THR cc_start: 0.9114 (m) cc_final: 0.8660 (t) REVERT: 0l 209 LYS cc_start: 0.8784 (mmtt) cc_final: 0.8331 (mttp) REVERT: 0l 248 GLU cc_start: 0.7081 (tp30) cc_final: 0.6744 (tp30) REVERT: 0l 262 GLU cc_start: 0.6178 (tt0) cc_final: 0.5832 (tt0) REVERT: 0l 266 GLU cc_start: 0.7030 (mm-30) cc_final: 0.6806 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5484 (pttt) cc_final: 0.5186 (ptmm) REVERT: 0l 283 ASP cc_start: 0.6200 (p0) cc_final: 0.5770 (p0) outliers start: 98 outliers final: 68 residues processed: 1134 average time/residue: 0.4558 time to fit residues: 768.7662 Evaluate side-chains 1128 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 1055 time to evaluate : 3.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 265 CYS Chi-restraints excluded: chain 0a residue 283 ASP Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR 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 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL 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 263 GLU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 283 ASP Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 165 ASP Chi-restraints excluded: chain 0e residue 259 LYS Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 74 ILE Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET 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 263 GLU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0g residue 283 ASP Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 125 ASP Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 262 GLU Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 174 VAL 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 263 GLU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 283 ASP Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 125 ASP Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN 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 89 GLN Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL 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 251 optimal weight: 0.4980 chunk 171 optimal weight: 0.6980 chunk 4 optimal weight: 0.0980 chunk 224 optimal weight: 0.6980 chunk 124 optimal weight: 0.9980 chunk 257 optimal weight: 0.9990 chunk 208 optimal weight: 1.9990 chunk 0 optimal weight: 0.9990 chunk 153 optimal weight: 0.9990 chunk 270 optimal weight: 0.0970 chunk 76 optimal weight: 0.0870 overall best weight: 0.2956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 89 GLN 0a 124 ASN 0a 181 ASN 0b 18 GLN 0b 59 GLN 0b 155 GLN 0c 32 GLN ** 0c 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 89 GLN 0d 124 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 181 ASN ** 0e 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 89 GLN 0g 124 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 32 GLN ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 89 GLN 0j 124 ASN 0k 18 GLN 0k 59 GLN 0k 155 GLN 0l 32 GLN 0l 89 GLN 0l 108 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6077 moved from start: 0.5505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 26532 Z= 0.218 Angle : 0.583 6.551 35952 Z= 0.313 Chirality : 0.046 0.163 3864 Planarity : 0.004 0.049 4704 Dihedral : 5.572 45.021 3468 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.85 % Favored : 96.15 % Rotamer: Outliers : 3.25 % Allowed : 20.20 % Favored : 76.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.15), residues: 3120 helix: 1.12 (0.13), residues: 1488 sheet: -2.14 (0.24), residues: 372 loop : -1.08 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP0k 23 HIS 0.003 0.001 HIS0l 26 PHE 0.031 0.002 PHE0a 128 TYR 0.024 0.002 TYR0c 205 ARG 0.008 0.001 ARG0a 281 *********************** 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 1131 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1039 time to evaluate : 3.444 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 10 ARG cc_start: 0.8443 (mtt180) cc_final: 0.7906 (mtt-85) REVERT: 0a 18 GLN cc_start: 0.7341 (mm110) cc_final: 0.6982 (mp10) REVERT: 0a 27 TYR cc_start: 0.7017 (m-10) cc_final: 0.6790 (m-80) REVERT: 0a 40 GLU cc_start: 0.5302 (tp30) cc_final: 0.4926 (tt0) REVERT: 0a 42 GLU cc_start: 0.5814 (mt-10) cc_final: 0.5533 (mt-10) REVERT: 0a 67 LYS cc_start: 0.6628 (tttt) cc_final: 0.6312 (tttp) REVERT: 0a 84 ARG cc_start: 0.6581 (mtt-85) cc_final: 0.6144 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4727 (mmp) cc_final: 0.4248 (mtp) REVERT: 0a 117 MET cc_start: 0.5354 (mtp) cc_final: 0.3921 (mtt) REVERT: 0a 133 THR cc_start: 0.7400 (m) cc_final: 0.6972 (t) REVERT: 0a 135 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7032 (tm-30) REVERT: 0a 140 GLU cc_start: 0.7193 (mm-30) cc_final: 0.6860 (mm-30) REVERT: 0a 146 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7932 (mm-30) REVERT: 0a 170 SER cc_start: 0.8153 (m) cc_final: 0.7609 (p) REVERT: 0a 172 LYS cc_start: 0.8001 (mmtt) cc_final: 0.7629 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8121 (mmtp) REVERT: 0a 247 ASP cc_start: 0.7200 (m-30) cc_final: 0.6948 (m-30) REVERT: 0a 248 GLU cc_start: 0.6103 (mm-30) cc_final: 0.1103 (mm-30) REVERT: 0a 255 THR cc_start: 0.6940 (m) cc_final: 0.6724 (p) REVERT: 0a 262 GLU cc_start: 0.6203 (tt0) cc_final: 0.5947 (tt0) REVERT: 0a 266 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6583 (mm-30) REVERT: 0b 14 GLU cc_start: 0.7952 (mm-30) cc_final: 0.7685 (mm-30) REVERT: 0b 16 GLN cc_start: 0.7970 (mm110) cc_final: 0.7694 (mm110) REVERT: 0b 40 GLU cc_start: 0.5362 (tp30) cc_final: 0.4940 (tt0) REVERT: 0b 67 LYS cc_start: 0.6593 (tttt) cc_final: 0.6303 (tttm) REVERT: 0b 112 MET cc_start: 0.4239 (mmp) cc_final: 0.3942 (mtp) REVERT: 0b 117 MET cc_start: 0.5715 (mtt) cc_final: 0.5441 (mtt) REVERT: 0b 140 GLU cc_start: 0.6919 (mm-30) cc_final: 0.6664 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7465 (tp30) cc_final: 0.6802 (tp30) REVERT: 0b 146 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7567 (mm-30) REVERT: 0b 170 SER cc_start: 0.8265 (m) cc_final: 0.7720 (p) REVERT: 0b 171 LEU cc_start: 0.8129 (mm) cc_final: 0.7916 (mt) REVERT: 0b 172 LYS cc_start: 0.8060 (mmtt) cc_final: 0.7677 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8747 (mt) cc_final: 0.8433 (tt) REVERT: 0b 209 LYS cc_start: 0.8583 (mmtt) cc_final: 0.8237 (mttm) REVERT: 0b 248 GLU cc_start: 0.7091 (tp30) cc_final: 0.4697 (tp30) REVERT: 0b 262 GLU cc_start: 0.6113 (tt0) cc_final: 0.5812 (tm-30) REVERT: 0b 282 TYR cc_start: 0.6179 (p90) cc_final: 0.5782 (p90) REVERT: 0c 40 GLU cc_start: 0.5069 (tp30) cc_final: 0.4566 (tt0) REVERT: 0c 42 GLU cc_start: 0.5442 (mt-10) cc_final: 0.5156 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6751 (ttmm) cc_final: 0.6441 (ttmm) REVERT: 0c 68 ASP cc_start: 0.5062 (t0) cc_final: 0.4828 (t0) REVERT: 0c 84 ARG cc_start: 0.6780 (mtt-85) cc_final: 0.6126 (mtt-85) REVERT: 0c 117 MET cc_start: 0.5424 (mtm) cc_final: 0.5115 (mtt) REVERT: 0c 135 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7456 (tm-30) REVERT: 0c 140 GLU cc_start: 0.6997 (mm-30) cc_final: 0.6713 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7529 (tp30) cc_final: 0.6915 (tp30) REVERT: 0c 146 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7594 (mm-30) REVERT: 0c 157 THR cc_start: 0.8992 (p) cc_final: 0.8602 (t) REVERT: 0c 170 SER cc_start: 0.8275 (m) cc_final: 0.7670 (p) REVERT: 0c 172 LYS cc_start: 0.8264 (mmmm) cc_final: 0.8009 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7879 (t80) cc_final: 0.7548 (t80) REVERT: 0c 191 LEU cc_start: 0.8509 (tp) cc_final: 0.8130 (mt) REVERT: 0c 192 ASP cc_start: 0.7507 (m-30) cc_final: 0.7110 (m-30) REVERT: 0c 209 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8182 (mttp) REVERT: 0c 262 GLU cc_start: 0.6080 (tt0) cc_final: 0.5746 (tt0) REVERT: 0c 266 GLU cc_start: 0.6982 (mm-30) cc_final: 0.6739 (mm-30) REVERT: 0c 283 ASP cc_start: 0.6145 (p0) cc_final: 0.5615 (p0) REVERT: 0d 10 ARG cc_start: 0.8420 (mtt180) cc_final: 0.7975 (mtt-85) REVERT: 0d 18 GLN cc_start: 0.7212 (mp10) cc_final: 0.6865 (mp10) REVERT: 0d 27 TYR cc_start: 0.7027 (m-10) cc_final: 0.6796 (m-80) REVERT: 0d 40 GLU cc_start: 0.5243 (tp30) cc_final: 0.4781 (tt0) REVERT: 0d 42 GLU cc_start: 0.5805 (mt-10) cc_final: 0.5512 (mt-10) REVERT: 0d 67 LYS cc_start: 0.6768 (tttt) cc_final: 0.6452 (tttp) REVERT: 0d 112 MET cc_start: 0.4723 (mmp) cc_final: 0.4240 (mtp) REVERT: 0d 117 MET cc_start: 0.5259 (mtp) cc_final: 0.4149 (mtt) REVERT: 0d 133 THR cc_start: 0.7395 (m) cc_final: 0.6977 (t) REVERT: 0d 135 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7035 (tm-30) REVERT: 0d 140 GLU cc_start: 0.7241 (mm-30) cc_final: 0.6903 (mm-30) REVERT: 0d 146 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7945 (mm-30) REVERT: 0d 170 SER cc_start: 0.8178 (m) cc_final: 0.7689 (p) REVERT: 0d 171 LEU cc_start: 0.8418 (mm) cc_final: 0.8180 (mm) REVERT: 0d 172 LYS cc_start: 0.7978 (mmtt) cc_final: 0.7627 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8394 (mmtt) cc_final: 0.8147 (mmtp) REVERT: 0d 248 GLU cc_start: 0.6585 (mm-30) cc_final: 0.6231 (mm-30) REVERT: 0d 262 GLU cc_start: 0.6206 (tt0) cc_final: 0.5957 (tt0) REVERT: 0d 266 GLU cc_start: 0.6787 (mm-30) cc_final: 0.6573 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5559 (pttt) cc_final: 0.5346 (pttt) REVERT: 0e 40 GLU cc_start: 0.5336 (tp30) cc_final: 0.4892 (tt0) REVERT: 0e 68 ASP cc_start: 0.5082 (t0) cc_final: 0.4770 (t0) REVERT: 0e 112 MET cc_start: 0.4517 (mmp) cc_final: 0.4246 (mtp) REVERT: 0e 140 GLU cc_start: 0.6961 (mm-30) cc_final: 0.6706 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7492 (tp30) cc_final: 0.6809 (tp30) REVERT: 0e 146 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7701 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8140 (mm) cc_final: 0.7798 (mt) REVERT: 0e 170 SER cc_start: 0.8323 (m) cc_final: 0.7754 (p) REVERT: 0e 172 LYS cc_start: 0.8023 (mmtt) cc_final: 0.7637 (mmmm) REVERT: 0e 209 LYS cc_start: 0.8333 (mmtt) cc_final: 0.7811 (mttm) REVERT: 0e 275 ASN cc_start: 0.6903 (m-40) cc_final: 0.6554 (t0) REVERT: 0e 279 LYS cc_start: 0.5404 (pttt) cc_final: 0.5131 (pttt) REVERT: 0f 40 GLU cc_start: 0.5106 (tp30) cc_final: 0.4498 (tt0) REVERT: 0f 42 GLU cc_start: 0.5440 (mt-10) cc_final: 0.5189 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6783 (ttmm) cc_final: 0.6429 (ttmm) REVERT: 0f 84 ARG cc_start: 0.6718 (mtt-85) cc_final: 0.6088 (mtt-85) REVERT: 0f 112 MET cc_start: 0.4851 (mtm) cc_final: 0.3996 (ptp) REVERT: 0f 135 GLU cc_start: 0.7990 (tm-30) cc_final: 0.7465 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6702 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7539 (tp30) cc_final: 0.6929 (tp30) REVERT: 0f 146 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7688 (mm-30) REVERT: 0f 157 THR cc_start: 0.8984 (p) cc_final: 0.8594 (t) REVERT: 0f 161 ILE cc_start: 0.8095 (mt) cc_final: 0.7712 (tt) REVERT: 0f 170 SER cc_start: 0.8260 (m) cc_final: 0.7660 (p) REVERT: 0f 172 LYS cc_start: 0.8262 (mmmm) cc_final: 0.8014 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7885 (t80) cc_final: 0.7502 (t80) REVERT: 0f 191 LEU cc_start: 0.8446 (tp) cc_final: 0.8142 (mt) REVERT: 0f 205 TYR cc_start: 0.7997 (t80) cc_final: 0.7498 (t80) REVERT: 0f 209 LYS cc_start: 0.8632 (mmtt) cc_final: 0.8153 (mttp) REVERT: 0f 210 LEU cc_start: 0.8495 (mt) cc_final: 0.8256 (mt) REVERT: 0f 262 GLU cc_start: 0.6063 (tt0) cc_final: 0.5699 (tt0) REVERT: 0f 266 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6740 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5596 (pttt) cc_final: 0.5354 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8445 (mtt180) cc_final: 0.7989 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6699 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7198 (mp10) cc_final: 0.6861 (mp10) REVERT: 0g 27 TYR cc_start: 0.7031 (m-10) cc_final: 0.6772 (m-80) REVERT: 0g 40 GLU cc_start: 0.5283 (tp30) cc_final: 0.4900 (tt0) REVERT: 0g 42 GLU cc_start: 0.5806 (mt-10) cc_final: 0.5519 (mt-10) REVERT: 0g 67 LYS cc_start: 0.6630 (tttt) cc_final: 0.6315 (tttp) REVERT: 0g 84 ARG cc_start: 0.6634 (mtt-85) cc_final: 0.6049 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4802 (mmp) cc_final: 0.4367 (mtp) REVERT: 0g 117 MET cc_start: 0.5269 (mtp) cc_final: 0.3970 (mtt) REVERT: 0g 124 ASN cc_start: 0.6894 (OUTLIER) cc_final: 0.6413 (p0) REVERT: 0g 125 ASP cc_start: 0.8018 (m-30) cc_final: 0.7562 (m-30) REVERT: 0g 126 MET cc_start: 0.8102 (mtm) cc_final: 0.7598 (mpp) REVERT: 0g 133 THR cc_start: 0.7384 (m) cc_final: 0.6948 (t) REVERT: 0g 135 GLU cc_start: 0.7728 (tm-30) cc_final: 0.7025 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7242 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8292 (mm-30) cc_final: 0.7948 (mm-30) REVERT: 0g 170 SER cc_start: 0.8156 (m) cc_final: 0.7650 (p) REVERT: 0g 172 LYS cc_start: 0.7996 (mmtt) cc_final: 0.7633 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8420 (mmtt) cc_final: 0.8160 (mmtp) REVERT: 0g 247 ASP cc_start: 0.7225 (m-30) cc_final: 0.6945 (m-30) REVERT: 0g 248 GLU cc_start: 0.6060 (mm-30) cc_final: 0.1004 (mm-30) REVERT: 0g 262 GLU cc_start: 0.6210 (tt0) cc_final: 0.5955 (tt0) REVERT: 0g 266 GLU cc_start: 0.6807 (mm-30) cc_final: 0.6569 (mm-30) REVERT: 0h 40 GLU cc_start: 0.5396 (tp30) cc_final: 0.5002 (tt0) REVERT: 0h 54 GLU cc_start: 0.6271 (tp30) cc_final: 0.6029 (tp30) REVERT: 0h 67 LYS cc_start: 0.6580 (tttt) cc_final: 0.6286 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6707 (mtt-85) cc_final: 0.6151 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4282 (mmp) cc_final: 0.3956 (mtp) REVERT: 0h 117 MET cc_start: 0.5712 (mtt) cc_final: 0.5445 (mtt) REVERT: 0h 140 GLU cc_start: 0.6927 (mm-30) cc_final: 0.6675 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7475 (tp30) cc_final: 0.7122 (mm-30) REVERT: 0h 146 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7734 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8144 (mm) cc_final: 0.7776 (mt) REVERT: 0h 170 SER cc_start: 0.8403 (m) cc_final: 0.7822 (p) REVERT: 0h 189 GLU cc_start: 0.7417 (pt0) cc_final: 0.7046 (mt-10) REVERT: 0h 196 ILE cc_start: 0.8708 (mt) cc_final: 0.8312 (tt) REVERT: 0h 209 LYS cc_start: 0.8509 (mmtt) cc_final: 0.7844 (mttm) REVERT: 0h 262 GLU cc_start: 0.6126 (OUTLIER) cc_final: 0.5822 (tm-30) REVERT: 0h 266 GLU cc_start: 0.6335 (mm-30) cc_final: 0.5867 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6683 (mt-10) REVERT: 0h 282 TYR cc_start: 0.6165 (p90) cc_final: 0.5768 (p90) REVERT: 0i 40 GLU cc_start: 0.5092 (tp30) cc_final: 0.4571 (tt0) REVERT: 0i 42 GLU cc_start: 0.5437 (mt-10) cc_final: 0.5162 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6739 (ttmm) cc_final: 0.6412 (ttmm) REVERT: 0i 112 MET cc_start: 0.4887 (mtm) cc_final: 0.4031 (ptp) REVERT: 0i 117 MET cc_start: 0.5812 (mtm) cc_final: 0.5068 (mtt) REVERT: 0i 135 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7442 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7538 (tp30) cc_final: 0.6838 (tp30) REVERT: 0i 146 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7679 (mm-30) REVERT: 0i 157 THR cc_start: 0.8997 (p) cc_final: 0.8635 (t) REVERT: 0i 170 SER cc_start: 0.8275 (m) cc_final: 0.7668 (p) REVERT: 0i 172 LYS cc_start: 0.8267 (mmmm) cc_final: 0.8019 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7887 (t80) cc_final: 0.7557 (t80) REVERT: 0i 191 LEU cc_start: 0.8513 (tp) cc_final: 0.8173 (mt) REVERT: 0i 201 THR cc_start: 0.9122 (m) cc_final: 0.8735 (t) REVERT: 0i 205 TYR cc_start: 0.7958 (t80) cc_final: 0.7525 (t80) REVERT: 0i 209 LYS cc_start: 0.8626 (mmtt) cc_final: 0.8175 (mttp) REVERT: 0i 262 GLU cc_start: 0.6069 (tt0) cc_final: 0.5743 (tt0) REVERT: 0i 266 GLU cc_start: 0.6965 (mm-30) cc_final: 0.6689 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5526 (pttt) cc_final: 0.5221 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8428 (mtt180) cc_final: 0.7978 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7236 (mp10) cc_final: 0.6900 (mp10) REVERT: 0j 27 TYR cc_start: 0.7027 (m-10) cc_final: 0.6814 (m-80) REVERT: 0j 40 GLU cc_start: 0.5290 (tp30) cc_final: 0.4884 (tt0) REVERT: 0j 42 GLU cc_start: 0.5814 (mt-10) cc_final: 0.5523 (mt-10) REVERT: 0j 67 LYS cc_start: 0.6766 (tttt) cc_final: 0.6453 (tttp) REVERT: 0j 84 ARG cc_start: 0.6584 (mtt-85) cc_final: 0.6146 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4841 (mmp) cc_final: 0.4376 (mtp) REVERT: 0j 117 MET cc_start: 0.5285 (mtp) cc_final: 0.4081 (mtt) REVERT: 0j 124 ASN cc_start: 0.6880 (OUTLIER) cc_final: 0.6449 (p0) REVERT: 0j 126 MET cc_start: 0.8082 (mtm) cc_final: 0.7570 (mpp) REVERT: 0j 133 THR cc_start: 0.7378 (m) cc_final: 0.6951 (t) REVERT: 0j 135 GLU cc_start: 0.7772 (tm-30) cc_final: 0.7071 (tm-30) REVERT: 0j 140 GLU cc_start: 0.7012 (mm-30) cc_final: 0.6694 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7902 (mm-30) REVERT: 0j 170 SER cc_start: 0.8153 (m) cc_final: 0.7597 (p) REVERT: 0j 172 LYS cc_start: 0.7998 (mmtt) cc_final: 0.7628 (mmmm) REVERT: 0j 209 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8119 (mmtp) REVERT: 0j 248 GLU cc_start: 0.6120 (mm-30) cc_final: 0.1106 (mm-30) REVERT: 0j 262 GLU cc_start: 0.6204 (tt0) cc_final: 0.5946 (tt0) REVERT: 0j 266 GLU cc_start: 0.6790 (mm-30) cc_final: 0.6585 (mm-30) REVERT: 0k 40 GLU cc_start: 0.5316 (tp30) cc_final: 0.4954 (tt0) REVERT: 0k 67 LYS cc_start: 0.6599 (tttt) cc_final: 0.6293 (tttm) REVERT: 0k 84 ARG cc_start: 0.6690 (mtt-85) cc_final: 0.6207 (mtt-85) REVERT: 0k 112 MET cc_start: 0.4320 (mmp) cc_final: 0.4031 (mtp) REVERT: 0k 117 MET cc_start: 0.5731 (mtt) cc_final: 0.5462 (mtt) REVERT: 0k 140 GLU cc_start: 0.6916 (mm-30) cc_final: 0.6673 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7455 (tp30) cc_final: 0.7115 (mm-30) REVERT: 0k 146 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7802 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8141 (mm) cc_final: 0.7786 (mt) REVERT: 0k 170 SER cc_start: 0.8415 (m) cc_final: 0.7841 (p) REVERT: 0k 189 GLU cc_start: 0.7447 (pt0) cc_final: 0.7158 (mt-10) REVERT: 0k 209 LYS cc_start: 0.8584 (mmtt) cc_final: 0.8226 (mttm) REVERT: 0k 262 GLU cc_start: 0.6187 (tt0) cc_final: 0.5921 (tm-30) REVERT: 0k 282 TYR cc_start: 0.6183 (p90) cc_final: 0.5785 (p90) REVERT: 0l 40 GLU cc_start: 0.5086 (tp30) cc_final: 0.4651 (tt0) REVERT: 0l 42 GLU cc_start: 0.5452 (mt-10) cc_final: 0.5146 (mt-10) REVERT: 0l 67 LYS cc_start: 0.6753 (ttmm) cc_final: 0.6418 (ttmm) REVERT: 0l 89 GLN cc_start: 0.6318 (OUTLIER) cc_final: 0.5774 (mt0) REVERT: 0l 117 MET cc_start: 0.5556 (mtm) cc_final: 0.5269 (mtt) REVERT: 0l 135 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7455 (tm-30) REVERT: 0l 140 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6770 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7502 (tp30) cc_final: 0.6813 (tp30) REVERT: 0l 146 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7648 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8262 (m-40) cc_final: 0.8029 (t0) REVERT: 0l 157 THR cc_start: 0.8990 (p) cc_final: 0.8631 (t) REVERT: 0l 170 SER cc_start: 0.8238 (m) cc_final: 0.7624 (p) REVERT: 0l 172 LYS cc_start: 0.8179 (mmtt) cc_final: 0.7764 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7872 (t80) cc_final: 0.7521 (t80) REVERT: 0l 191 LEU cc_start: 0.8507 (tp) cc_final: 0.8173 (mt) REVERT: 0l 201 THR cc_start: 0.9075 (m) cc_final: 0.8652 (t) REVERT: 0l 209 LYS cc_start: 0.8631 (mmtt) cc_final: 0.8170 (mttp) REVERT: 0l 210 LEU cc_start: 0.8452 (mt) cc_final: 0.8206 (mt) REVERT: 0l 248 GLU cc_start: 0.7016 (tp30) cc_final: 0.6623 (tp30) REVERT: 0l 262 GLU cc_start: 0.6193 (tt0) cc_final: 0.5846 (tt0) REVERT: 0l 266 GLU cc_start: 0.6977 (mm-30) cc_final: 0.6737 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5489 (pttt) cc_final: 0.5240 (ptmm) outliers start: 92 outliers final: 66 residues processed: 1078 average time/residue: 0.4447 time to fit residues: 704.3588 Evaluate side-chains 1086 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 1016 time to evaluate : 2.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 131 THR Chi-restraints excluded: chain 0a residue 141 LEU Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0b residue 265 CYS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 80 LEU Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 141 LEU Chi-restraints excluded: chain 0d residue 217 VAL 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 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 259 LYS Chi-restraints excluded: chain 0e residue 265 CYS Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 124 ASN Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 141 LEU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 262 GLU Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 18 GLN Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 32 GLN 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 32 GLN Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 125 ASP Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 80 LEU Chi-restraints excluded: chain 0l residue 89 GLN Chi-restraints excluded: chain 0l residue 108 ASN Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 101 optimal weight: 0.9990 chunk 271 optimal weight: 0.6980 chunk 59 optimal weight: 0.9980 chunk 177 optimal weight: 0.5980 chunk 74 optimal weight: 0.9980 chunk 301 optimal weight: 0.9990 chunk 250 optimal weight: 0.6980 chunk 139 optimal weight: 0.7980 chunk 25 optimal weight: 0.9990 chunk 99 optimal weight: 0.0970 chunk 158 optimal weight: 0.9980 overall best weight: 0.5778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 155 GLN 0b 181 ASN 0c 108 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 124 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 124 ASN 0l 89 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6099 moved from start: 0.5837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 26532 Z= 0.336 Angle : 0.628 7.779 35952 Z= 0.338 Chirality : 0.048 0.175 3864 Planarity : 0.004 0.039 4704 Dihedral : 5.594 45.265 3468 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.39 % Favored : 95.61 % Rotamer: Outliers : 4.56 % Allowed : 20.20 % Favored : 75.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.15), residues: 3120 helix: 1.20 (0.13), residues: 1488 sheet: -2.17 (0.21), residues: 432 loop : -0.93 (0.17), residues: 1200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP0k 23 HIS 0.005 0.001 HIS0f 26 PHE 0.035 0.002 PHE0e 104 TYR 0.021 0.002 TYR0f 66 ARG 0.007 0.001 ARG0a 22 *********************** 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 1176 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1047 time to evaluate : 3.309 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: 0a 10 ARG cc_start: 0.8434 (mtt180) cc_final: 0.7888 (mtt-85) REVERT: 0a 18 GLN cc_start: 0.7381 (mm110) cc_final: 0.6995 (mp10) REVERT: 0a 27 TYR cc_start: 0.7117 (m-10) cc_final: 0.6796 (m-80) REVERT: 0a 40 GLU cc_start: 0.5485 (tp30) cc_final: 0.5126 (tt0) REVERT: 0a 42 GLU cc_start: 0.5855 (mt-10) cc_final: 0.5515 (mt-10) REVERT: 0a 67 LYS cc_start: 0.6812 (tttt) cc_final: 0.6429 (ttmm) REVERT: 0a 84 ARG cc_start: 0.6699 (mtt-85) cc_final: 0.6208 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4742 (mmp) cc_final: 0.4242 (mtp) REVERT: 0a 117 MET cc_start: 0.5245 (mtp) cc_final: 0.3961 (mtt) REVERT: 0a 133 THR cc_start: 0.7367 (m) cc_final: 0.6953 (t) REVERT: 0a 135 GLU cc_start: 0.7767 (tm-30) cc_final: 0.7067 (tm-30) REVERT: 0a 140 GLU cc_start: 0.7298 (mm-30) cc_final: 0.7058 (mm-30) REVERT: 0a 146 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7929 (mm-30) REVERT: 0a 170 SER cc_start: 0.8298 (m) cc_final: 0.7800 (p) REVERT: 0a 172 LYS cc_start: 0.8039 (mmtt) cc_final: 0.7664 (mmmm) REVERT: 0a 209 LYS cc_start: 0.8431 (mmtt) cc_final: 0.8104 (mmtp) REVERT: 0a 220 GLU cc_start: 0.8297 (tt0) cc_final: 0.8042 (tt0) REVERT: 0a 248 GLU cc_start: 0.5395 (mm-30) cc_final: 0.5096 (tp30) REVERT: 0a 262 GLU cc_start: 0.6215 (tt0) cc_final: 0.5935 (tt0) REVERT: 0a 266 GLU cc_start: 0.6836 (mm-30) cc_final: 0.6597 (mm-30) REVERT: 0b 14 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7645 (mm-30) REVERT: 0b 40 GLU cc_start: 0.5518 (tp30) cc_final: 0.5043 (tt0) REVERT: 0b 67 LYS cc_start: 0.6918 (tttt) cc_final: 0.6566 (ttmm) REVERT: 0b 112 MET cc_start: 0.4249 (mmp) cc_final: 0.3948 (mtp) REVERT: 0b 117 MET cc_start: 0.5747 (mtt) cc_final: 0.5481 (mtt) REVERT: 0b 140 GLU cc_start: 0.6959 (mm-30) cc_final: 0.6726 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7497 (tp30) cc_final: 0.6857 (tp30) REVERT: 0b 146 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7756 (mm-30) REVERT: 0b 170 SER cc_start: 0.8435 (m) cc_final: 0.7979 (p) REVERT: 0b 172 LYS cc_start: 0.8082 (mmtt) cc_final: 0.7707 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8781 (mt) cc_final: 0.8320 (tt) REVERT: 0b 209 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8097 (mttm) REVERT: 0b 248 GLU cc_start: 0.6286 (tp30) cc_final: 0.6034 (tp30) REVERT: 0c 40 GLU cc_start: 0.5065 (tp30) cc_final: 0.4670 (tt0) REVERT: 0c 42 GLU cc_start: 0.5405 (mt-10) cc_final: 0.5093 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6707 (ttmm) cc_final: 0.6380 (ttmm) REVERT: 0c 83 GLN cc_start: 0.4636 (tp-100) cc_final: 0.4346 (tp-100) REVERT: 0c 84 ARG cc_start: 0.6737 (mtt-85) cc_final: 0.6265 (mtt-85) REVERT: 0c 117 MET cc_start: 0.5416 (mtm) cc_final: 0.5046 (mtt) REVERT: 0c 135 GLU cc_start: 0.8010 (tm-30) cc_final: 0.7482 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7032 (mm-30) cc_final: 0.6767 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7506 (tp30) cc_final: 0.6889 (tp30) REVERT: 0c 146 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7614 (mm-30) REVERT: 0c 157 THR cc_start: 0.9004 (p) cc_final: 0.8627 (t) REVERT: 0c 170 SER cc_start: 0.8320 (m) cc_final: 0.7697 (p) REVERT: 0c 172 LYS cc_start: 0.8301 (mmmm) cc_final: 0.8010 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7855 (t80) cc_final: 0.7553 (t80) REVERT: 0c 191 LEU cc_start: 0.8543 (tp) cc_final: 0.8164 (mt) REVERT: 0c 192 ASP cc_start: 0.7541 (m-30) cc_final: 0.7169 (m-30) REVERT: 0c 209 LYS cc_start: 0.8647 (mmtt) cc_final: 0.8187 (mttp) REVERT: 0c 210 LEU cc_start: 0.8287 (mt) cc_final: 0.8069 (mt) REVERT: 0c 248 GLU cc_start: 0.6982 (tp30) cc_final: 0.6693 (tp30) REVERT: 0c 262 GLU cc_start: 0.5987 (tt0) cc_final: 0.5629 (tt0) REVERT: 0c 266 GLU cc_start: 0.6947 (mm-30) cc_final: 0.6680 (mm-30) REVERT: 0d 10 ARG cc_start: 0.8388 (mtt180) cc_final: 0.7901 (mtt-85) REVERT: 0d 18 GLN cc_start: 0.7222 (mp10) cc_final: 0.6867 (mp10) REVERT: 0d 27 TYR cc_start: 0.7125 (m-10) cc_final: 0.6809 (m-80) REVERT: 0d 40 GLU cc_start: 0.5470 (tp30) cc_final: 0.5035 (tt0) REVERT: 0d 42 GLU cc_start: 0.5868 (mt-10) cc_final: 0.5503 (mt-10) REVERT: 0d 67 LYS cc_start: 0.6737 (tttt) cc_final: 0.6437 (tttp) REVERT: 0d 112 MET cc_start: 0.4736 (mmp) cc_final: 0.4232 (mtp) REVERT: 0d 117 MET cc_start: 0.5256 (mtp) cc_final: 0.3834 (mtt) REVERT: 0d 133 THR cc_start: 0.7373 (m) cc_final: 0.6970 (t) REVERT: 0d 135 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7067 (tm-30) REVERT: 0d 146 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7939 (mm-30) REVERT: 0d 170 SER cc_start: 0.8310 (m) cc_final: 0.7963 (t) REVERT: 0d 172 LYS cc_start: 0.8030 (mmtt) cc_final: 0.7676 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8457 (mmtt) cc_final: 0.8136 (mmtp) REVERT: 0d 220 GLU cc_start: 0.8312 (tt0) cc_final: 0.8071 (tt0) REVERT: 0d 247 ASP cc_start: 0.6831 (m-30) cc_final: 0.6369 (m-30) REVERT: 0d 255 THR cc_start: 0.6964 (m) cc_final: 0.6763 (p) REVERT: 0d 262 GLU cc_start: 0.6227 (tt0) cc_final: 0.5978 (tt0) REVERT: 0d 266 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6602 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5577 (pttt) cc_final: 0.5341 (pttt) REVERT: 0e 40 GLU cc_start: 0.5564 (tp30) cc_final: 0.5085 (tt0) REVERT: 0e 68 ASP cc_start: 0.5127 (t0) cc_final: 0.4895 (t0) REVERT: 0e 112 MET cc_start: 0.4570 (mmp) cc_final: 0.4331 (mtm) REVERT: 0e 140 GLU cc_start: 0.6987 (mm-30) cc_final: 0.6746 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7501 (tp30) cc_final: 0.6843 (tp30) REVERT: 0e 146 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7642 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8156 (mm) cc_final: 0.7823 (mt) REVERT: 0e 170 SER cc_start: 0.8514 (m) cc_final: 0.7952 (p) REVERT: 0e 172 LYS cc_start: 0.8045 (mmtt) cc_final: 0.7665 (mmmm) REVERT: 0e 186 PHE cc_start: 0.8348 (t80) cc_final: 0.8139 (t80) REVERT: 0e 209 LYS cc_start: 0.8418 (mmtt) cc_final: 0.7913 (mttm) REVERT: 0e 248 GLU cc_start: 0.6887 (tp30) cc_final: 0.4717 (tp30) REVERT: 0e 262 GLU cc_start: 0.6207 (tt0) cc_final: 0.5975 (tm-30) REVERT: 0e 275 ASN cc_start: 0.6930 (m-40) cc_final: 0.6662 (t0) REVERT: 0e 279 LYS cc_start: 0.5380 (pttt) cc_final: 0.5012 (pttt) REVERT: 0f 40 GLU cc_start: 0.5089 (tp30) cc_final: 0.4719 (tt0) REVERT: 0f 42 GLU cc_start: 0.5406 (mt-10) cc_final: 0.5127 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6777 (ttmm) cc_final: 0.6390 (ttmm) REVERT: 0f 112 MET cc_start: 0.4521 (mtm) cc_final: 0.3825 (ptp) REVERT: 0f 135 GLU cc_start: 0.8010 (tm-30) cc_final: 0.7479 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7031 (mm-30) cc_final: 0.6769 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7519 (tp30) cc_final: 0.6903 (tp30) REVERT: 0f 146 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7605 (mm-30) REVERT: 0f 157 THR cc_start: 0.9003 (p) cc_final: 0.8621 (t) REVERT: 0f 170 SER cc_start: 0.8300 (m) cc_final: 0.7694 (p) REVERT: 0f 172 LYS cc_start: 0.8301 (mmmm) cc_final: 0.8009 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7846 (t80) cc_final: 0.7543 (t80) REVERT: 0f 191 LEU cc_start: 0.8494 (tp) cc_final: 0.8196 (mt) REVERT: 0f 205 TYR cc_start: 0.8114 (t80) cc_final: 0.7588 (t80) REVERT: 0f 209 LYS cc_start: 0.8647 (mmtt) cc_final: 0.8181 (mttp) REVERT: 0f 210 LEU cc_start: 0.8320 (mt) cc_final: 0.8111 (mt) REVERT: 0f 248 GLU cc_start: 0.6917 (tp30) cc_final: 0.6640 (tp30) REVERT: 0f 262 GLU cc_start: 0.5975 (tt0) cc_final: 0.5629 (tt0) REVERT: 0f 266 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6714 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5539 (pttt) cc_final: 0.5296 (ptmm) REVERT: 0g 10 ARG cc_start: 0.8456 (mtt180) cc_final: 0.7980 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7024 (mm-30) cc_final: 0.6733 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7207 (mp10) cc_final: 0.6888 (mp10) REVERT: 0g 27 TYR cc_start: 0.7136 (m-10) cc_final: 0.6794 (m-80) REVERT: 0g 40 GLU cc_start: 0.5448 (tp30) cc_final: 0.5125 (tt0) REVERT: 0g 67 LYS cc_start: 0.6805 (tttt) cc_final: 0.6424 (ttmm) REVERT: 0g 84 ARG cc_start: 0.6706 (mtt-85) cc_final: 0.6067 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4868 (mmp) cc_final: 0.4413 (mtp) REVERT: 0g 117 MET cc_start: 0.5149 (mtp) cc_final: 0.3988 (mtt) REVERT: 0g 124 ASN cc_start: 0.6917 (OUTLIER) cc_final: 0.6617 (p0) REVERT: 0g 125 ASP cc_start: 0.8065 (m-30) cc_final: 0.7779 (m-30) REVERT: 0g 126 MET cc_start: 0.8050 (mtm) cc_final: 0.7628 (mpp) REVERT: 0g 133 THR cc_start: 0.7357 (m) cc_final: 0.6947 (t) REVERT: 0g 135 GLU cc_start: 0.7731 (tm-30) cc_final: 0.7011 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7398 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7875 (mm-30) REVERT: 0g 170 SER cc_start: 0.8325 (m) cc_final: 0.7788 (p) REVERT: 0g 172 LYS cc_start: 0.8039 (mmtt) cc_final: 0.7652 (mmmm) REVERT: 0g 209 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8148 (mmtp) REVERT: 0g 220 GLU cc_start: 0.8293 (tt0) cc_final: 0.8036 (tt0) REVERT: 0g 248 GLU cc_start: 0.5372 (mm-30) cc_final: 0.4639 (tp30) REVERT: 0g 262 GLU cc_start: 0.6230 (tt0) cc_final: 0.5975 (tt0) REVERT: 0h 40 GLU cc_start: 0.5463 (tp30) cc_final: 0.5056 (tt0) REVERT: 0h 54 GLU cc_start: 0.6348 (tp30) cc_final: 0.6060 (tp30) REVERT: 0h 67 LYS cc_start: 0.6830 (tttt) cc_final: 0.6484 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6906 (mtt-85) cc_final: 0.6280 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4330 (mmp) cc_final: 0.4052 (mtp) REVERT: 0h 117 MET cc_start: 0.5866 (mtt) cc_final: 0.5609 (mtt) REVERT: 0h 140 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6728 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7490 (tp30) cc_final: 0.7113 (mm-30) REVERT: 0h 146 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7741 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8156 (mm) cc_final: 0.7787 (mt) REVERT: 0h 170 SER cc_start: 0.8452 (m) cc_final: 0.7968 (p) REVERT: 0h 189 GLU cc_start: 0.7462 (pt0) cc_final: 0.7215 (mt-10) REVERT: 0h 196 ILE cc_start: 0.8782 (mt) cc_final: 0.8311 (tt) REVERT: 0h 209 LYS cc_start: 0.8399 (mmtt) cc_final: 0.7768 (mttm) REVERT: 0h 262 GLU cc_start: 0.6155 (tt0) cc_final: 0.5909 (tm-30) REVERT: 0h 266 GLU cc_start: 0.6400 (mm-30) cc_final: 0.5967 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7121 (mt-10) cc_final: 0.6808 (mt-10) REVERT: 0h 275 ASN cc_start: 0.6585 (OUTLIER) cc_final: 0.6380 (t0) REVERT: 0h 282 TYR cc_start: 0.6198 (p90) cc_final: 0.5991 (p90) REVERT: 0i 40 GLU cc_start: 0.5142 (tp30) cc_final: 0.4738 (tt0) REVERT: 0i 42 GLU cc_start: 0.5399 (mt-10) cc_final: 0.5120 (mt-10) REVERT: 0i 66 TYR cc_start: 0.5240 (t80) cc_final: 0.5032 (t80) REVERT: 0i 67 LYS cc_start: 0.6707 (ttmm) cc_final: 0.6359 (ttmm) REVERT: 0i 84 ARG cc_start: 0.6964 (mtt-85) cc_final: 0.6491 (mtt-85) REVERT: 0i 112 MET cc_start: 0.4886 (mtm) cc_final: 0.3984 (ptp) REVERT: 0i 117 MET cc_start: 0.5803 (mtm) cc_final: 0.4878 (mtt) REVERT: 0i 135 GLU cc_start: 0.7944 (tm-30) cc_final: 0.7461 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7508 (tp30) cc_final: 0.6837 (tp30) REVERT: 0i 146 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7601 (mm-30) REVERT: 0i 157 THR cc_start: 0.9016 (p) cc_final: 0.8654 (t) REVERT: 0i 170 SER cc_start: 0.8319 (m) cc_final: 0.7698 (p) REVERT: 0i 172 LYS cc_start: 0.8305 (mmmm) cc_final: 0.8022 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7866 (t80) cc_final: 0.7517 (t80) REVERT: 0i 191 LEU cc_start: 0.8553 (tp) cc_final: 0.8205 (mt) REVERT: 0i 200 LYS cc_start: 0.8769 (tptt) cc_final: 0.8329 (mmmm) REVERT: 0i 201 THR cc_start: 0.9143 (m) cc_final: 0.8744 (t) REVERT: 0i 205 TYR cc_start: 0.8088 (t80) cc_final: 0.7573 (t80) REVERT: 0i 209 LYS cc_start: 0.8638 (mmtt) cc_final: 0.8177 (mttp) REVERT: 0i 210 LEU cc_start: 0.8304 (mt) cc_final: 0.8076 (mt) REVERT: 0i 248 GLU cc_start: 0.6912 (tp30) cc_final: 0.6693 (tp30) REVERT: 0i 262 GLU cc_start: 0.6149 (tt0) cc_final: 0.5771 (tt0) REVERT: 0i 266 GLU cc_start: 0.6990 (mm-30) cc_final: 0.6713 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5480 (pttt) cc_final: 0.5186 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8434 (mtt180) cc_final: 0.7958 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7248 (mp10) cc_final: 0.6876 (mp10) REVERT: 0j 27 TYR cc_start: 0.7143 (m-10) cc_final: 0.6796 (m-80) REVERT: 0j 40 GLU cc_start: 0.5437 (tp30) cc_final: 0.5130 (tt0) REVERT: 0j 67 LYS cc_start: 0.6736 (tttt) cc_final: 0.6442 (tttp) REVERT: 0j 84 ARG cc_start: 0.6704 (mtt-85) cc_final: 0.6211 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4866 (mmp) cc_final: 0.4364 (mtp) REVERT: 0j 117 MET cc_start: 0.5163 (mtp) cc_final: 0.3738 (mtt) REVERT: 0j 124 ASN cc_start: 0.6891 (OUTLIER) cc_final: 0.6678 (p0) REVERT: 0j 126 MET cc_start: 0.8061 (mtm) cc_final: 0.7624 (mpp) REVERT: 0j 133 THR cc_start: 0.7344 (m) cc_final: 0.6928 (t) REVERT: 0j 135 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7109 (tm-30) REVERT: 0j 140 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6757 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7900 (mm-30) REVERT: 0j 170 SER cc_start: 0.8289 (m) cc_final: 0.7786 (p) REVERT: 0j 172 LYS cc_start: 0.8040 (mmtt) cc_final: 0.7648 (mmmm) REVERT: 0j 209 LYS cc_start: 0.8434 (mmtt) cc_final: 0.8116 (mmtp) REVERT: 0j 248 GLU cc_start: 0.5357 (mm-30) cc_final: 0.5045 (tp30) REVERT: 0j 262 GLU cc_start: 0.6215 (tt0) cc_final: 0.5950 (tt0) REVERT: 0j 266 GLU cc_start: 0.6891 (mm-30) cc_final: 0.6686 (mm-30) REVERT: 0k 40 GLU cc_start: 0.5500 (tp30) cc_final: 0.5141 (tt0) REVERT: 0k 67 LYS cc_start: 0.6917 (tttt) cc_final: 0.6557 (ttmm) REVERT: 0k 84 ARG cc_start: 0.6934 (mtt-85) cc_final: 0.6377 (mtt-85) REVERT: 0k 112 MET cc_start: 0.4341 (mmp) cc_final: 0.4069 (mtp) REVERT: 0k 117 MET cc_start: 0.5885 (mtt) cc_final: 0.5620 (mtt) REVERT: 0k 140 GLU cc_start: 0.6942 (mm-30) cc_final: 0.6734 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7483 (tp30) cc_final: 0.7085 (mm-30) REVERT: 0k 146 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7742 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8151 (mm) cc_final: 0.7784 (mt) REVERT: 0k 170 SER cc_start: 0.8458 (m) cc_final: 0.7974 (p) REVERT: 0k 189 GLU cc_start: 0.7468 (pt0) cc_final: 0.7217 (mt-10) REVERT: 0k 196 ILE cc_start: 0.8787 (mt) cc_final: 0.8303 (tt) REVERT: 0k 209 LYS cc_start: 0.8477 (mmtt) cc_final: 0.8096 (mttm) REVERT: 0k 262 GLU cc_start: 0.6229 (tt0) cc_final: 0.5977 (tm-30) REVERT: 0l 40 GLU cc_start: 0.5186 (tp30) cc_final: 0.4744 (tt0) REVERT: 0l 42 GLU cc_start: 0.5442 (mt-10) cc_final: 0.5157 (mt-10) REVERT: 0l 67 LYS cc_start: 0.6711 (ttmm) cc_final: 0.6373 (ttmm) REVERT: 0l 83 GLN cc_start: 0.4722 (tp-100) cc_final: 0.4458 (tp-100) REVERT: 0l 84 ARG cc_start: 0.6868 (mtt-85) cc_final: 0.6372 (mtt-85) REVERT: 0l 89 GLN cc_start: 0.6350 (OUTLIER) cc_final: 0.6097 (mt0) REVERT: 0l 112 MET cc_start: 0.4917 (mtm) cc_final: 0.4043 (ptp) REVERT: 0l 117 MET cc_start: 0.5640 (mtm) cc_final: 0.4801 (mtt) REVERT: 0l 135 GLU cc_start: 0.8007 (tm-30) cc_final: 0.7475 (tm-30) REVERT: 0l 140 GLU cc_start: 0.7030 (mm-30) cc_final: 0.6817 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7554 (tp30) cc_final: 0.6958 (tp30) REVERT: 0l 146 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7549 (mm-30) REVERT: 0l 157 THR cc_start: 0.9016 (p) cc_final: 0.8658 (t) REVERT: 0l 170 SER cc_start: 0.8278 (m) cc_final: 0.7600 (p) REVERT: 0l 172 LYS cc_start: 0.8216 (mmtt) cc_final: 0.7798 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7854 (t80) cc_final: 0.7515 (t80) REVERT: 0l 191 LEU cc_start: 0.8542 (tp) cc_final: 0.8207 (mt) REVERT: 0l 201 THR cc_start: 0.9084 (m) cc_final: 0.8649 (t) REVERT: 0l 209 LYS cc_start: 0.8656 (mmtt) cc_final: 0.8206 (mttp) REVERT: 0l 210 LEU cc_start: 0.8282 (mt) cc_final: 0.8056 (mt) REVERT: 0l 248 GLU cc_start: 0.6954 (tp30) cc_final: 0.6698 (tp30) REVERT: 0l 262 GLU cc_start: 0.6043 (tt0) cc_final: 0.5724 (tt0) REVERT: 0l 266 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6671 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5473 (pttt) cc_final: 0.5157 (ptmm) outliers start: 129 outliers final: 93 residues processed: 1108 average time/residue: 0.4315 time to fit residues: 706.1731 Evaluate side-chains 1120 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 1023 time to evaluate : 3.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 74 ILE Chi-restraints excluded: chain 0a residue 124 ASN 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 217 VAL Chi-restraints excluded: chain 0a residue 265 CYS Chi-restraints excluded: chain 0a residue 283 ASP Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 108 ASN Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 74 ILE 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 141 LEU Chi-restraints excluded: chain 0d residue 217 VAL Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 283 ASP 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 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 165 ASP Chi-restraints excluded: chain 0e residue 222 MET Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 74 ILE Chi-restraints excluded: chain 0g residue 124 ASN Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 141 LEU Chi-restraints excluded: chain 0g residue 191 LEU Chi-restraints excluded: chain 0g residue 217 VAL Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0g residue 283 ASP Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 125 ASP Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0i residue 25 ILE Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 74 ILE Chi-restraints excluded: chain 0j residue 124 ASN Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 191 LEU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 283 ASP Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 74 ILE Chi-restraints excluded: chain 0k residue 125 ASP Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 25 ILE Chi-restraints excluded: chain 0l residue 47 THR Chi-restraints excluded: chain 0l residue 89 GLN Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 291 optimal weight: 0.0980 chunk 34 optimal weight: 0.8980 chunk 171 optimal weight: 0.8980 chunk 220 optimal weight: 1.9990 chunk 170 optimal weight: 0.1980 chunk 254 optimal weight: 0.6980 chunk 168 optimal weight: 0.7980 chunk 300 optimal weight: 0.7980 chunk 188 optimal weight: 0.0870 chunk 183 optimal weight: 0.3980 chunk 138 optimal weight: 0.9980 overall best weight: 0.2958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0c 108 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 213 GLN 0d 124 ASN 0d 152 GLN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 213 GLN 0g 89 GLN 0g 124 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN 0j 89 GLN 0j 124 ASN 0l 89 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6082 moved from start: 0.5979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 26532 Z= 0.220 Angle : 0.602 7.975 35952 Z= 0.321 Chirality : 0.046 0.170 3864 Planarity : 0.004 0.036 4704 Dihedral : 5.507 46.164 3468 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.07 % Favored : 95.90 % Rotamer: Outliers : 3.95 % Allowed : 21.79 % Favored : 74.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.15), residues: 3120 helix: 1.46 (0.13), residues: 1488 sheet: -1.93 (0.23), residues: 360 loop : -0.93 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP0e 23 HIS 0.003 0.001 HIS0l 26 PHE 0.027 0.002 PHE0e 104 TYR 0.023 0.002 TYR0c 66 ARG 0.007 0.001 ARG0g 22 *********************** 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 1147 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1035 time to evaluate : 3.120 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: 0a 10 ARG cc_start: 0.8430 (mtt180) cc_final: 0.7885 (mtt-85) REVERT: 0a 18 GLN cc_start: 0.7359 (mm110) cc_final: 0.6966 (mp10) REVERT: 0a 27 TYR cc_start: 0.7095 (m-10) cc_final: 0.6792 (m-80) REVERT: 0a 40 GLU cc_start: 0.5503 (tp30) cc_final: 0.5129 (tt0) REVERT: 0a 42 GLU cc_start: 0.5848 (mt-10) cc_final: 0.5505 (mt-10) REVERT: 0a 67 LYS cc_start: 0.6830 (tttt) cc_final: 0.6446 (ttmm) REVERT: 0a 84 ARG cc_start: 0.6627 (mtt-85) cc_final: 0.6034 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4731 (mmp) cc_final: 0.4212 (mtp) REVERT: 0a 117 MET cc_start: 0.5184 (mtp) cc_final: 0.3967 (mtt) REVERT: 0a 133 THR cc_start: 0.7332 (m) cc_final: 0.6930 (t) REVERT: 0a 146 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7910 (mm-30) REVERT: 0a 170 SER cc_start: 0.8325 (m) cc_final: 0.7942 (t) REVERT: 0a 209 LYS cc_start: 0.8398 (mmtt) cc_final: 0.8074 (mmtp) REVERT: 0a 220 GLU cc_start: 0.8210 (tt0) cc_final: 0.7960 (tt0) REVERT: 0a 248 GLU cc_start: 0.5691 (mm-30) cc_final: 0.5078 (tp30) REVERT: 0a 262 GLU cc_start: 0.6200 (tt0) cc_final: 0.5959 (tt0) REVERT: 0a 266 GLU cc_start: 0.6840 (mm-30) cc_final: 0.6616 (mm-30) REVERT: 0b 18 GLN cc_start: 0.7276 (mm-40) cc_final: 0.6866 (mp10) REVERT: 0b 40 GLU cc_start: 0.5517 (tp30) cc_final: 0.5085 (tt0) REVERT: 0b 54 GLU cc_start: 0.6231 (tp30) cc_final: 0.5907 (tp30) REVERT: 0b 67 LYS cc_start: 0.6816 (tttt) cc_final: 0.6469 (ttmm) REVERT: 0b 103 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6360 (mm-30) REVERT: 0b 112 MET cc_start: 0.4292 (mmp) cc_final: 0.4035 (mtp) REVERT: 0b 117 MET cc_start: 0.5826 (mtt) cc_final: 0.5551 (mtt) REVERT: 0b 135 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7610 (tm-30) REVERT: 0b 140 GLU cc_start: 0.6939 (mm-30) cc_final: 0.6705 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7475 (tp30) cc_final: 0.7073 (mm-30) REVERT: 0b 146 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7756 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8658 (m-40) cc_final: 0.8117 (t0) REVERT: 0b 170 SER cc_start: 0.8448 (m) cc_final: 0.7845 (p) REVERT: 0b 172 LYS cc_start: 0.8088 (mmtt) cc_final: 0.7700 (mmmm) REVERT: 0b 189 GLU cc_start: 0.7407 (pt0) cc_final: 0.7167 (mt-10) REVERT: 0b 196 ILE cc_start: 0.8771 (mt) cc_final: 0.8328 (tt) REVERT: 0b 209 LYS cc_start: 0.8466 (mmtt) cc_final: 0.8110 (mttm) REVERT: 0b 262 GLU cc_start: 0.6278 (tt0) cc_final: 0.6003 (tm-30) REVERT: 0b 270 GLU cc_start: 0.6980 (mt-10) cc_final: 0.6759 (mt-10) REVERT: 0c 19 LYS cc_start: 0.7464 (mttm) cc_final: 0.7259 (mttt) REVERT: 0c 40 GLU cc_start: 0.5099 (tp30) cc_final: 0.4874 (tt0) REVERT: 0c 42 GLU cc_start: 0.5395 (mt-10) cc_final: 0.5134 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6875 (ttmm) cc_final: 0.6555 (ttmm) REVERT: 0c 68 ASP cc_start: 0.5356 (t0) cc_final: 0.5104 (t0) REVERT: 0c 84 ARG cc_start: 0.6701 (mtt-85) cc_final: 0.6072 (mtt-85) REVERT: 0c 117 MET cc_start: 0.5441 (mtm) cc_final: 0.4934 (mtt) REVERT: 0c 135 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7446 (tm-30) REVERT: 0c 140 GLU cc_start: 0.6982 (mm-30) cc_final: 0.6714 (mm-30) REVERT: 0c 143 GLU cc_start: 0.7473 (tp30) cc_final: 0.6863 (tp30) REVERT: 0c 146 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7602 (mm-30) REVERT: 0c 157 THR cc_start: 0.8997 (p) cc_final: 0.8633 (t) REVERT: 0c 168 GLN cc_start: 0.7858 (tp-100) cc_final: 0.7503 (tp-100) REVERT: 0c 170 SER cc_start: 0.8326 (m) cc_final: 0.7695 (p) REVERT: 0c 172 LYS cc_start: 0.8297 (mmmm) cc_final: 0.7981 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7880 (t80) cc_final: 0.7549 (t80) REVERT: 0c 191 LEU cc_start: 0.8546 (tp) cc_final: 0.8168 (mt) REVERT: 0c 192 ASP cc_start: 0.7533 (m-30) cc_final: 0.7163 (m-30) REVERT: 0c 200 LYS cc_start: 0.8851 (tttt) cc_final: 0.8479 (tppt) REVERT: 0c 209 LYS cc_start: 0.8730 (mmtt) cc_final: 0.8307 (mttp) REVERT: 0c 210 LEU cc_start: 0.8475 (mt) cc_final: 0.8231 (mt) REVERT: 0c 248 GLU cc_start: 0.6841 (tp30) cc_final: 0.6546 (tp30) REVERT: 0c 262 GLU cc_start: 0.5989 (tt0) cc_final: 0.5652 (tt0) REVERT: 0c 266 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6765 (mm-30) REVERT: 0d 10 ARG cc_start: 0.8421 (mtt180) cc_final: 0.7938 (mtt-85) REVERT: 0d 18 GLN cc_start: 0.7205 (mp10) cc_final: 0.6852 (mp10) REVERT: 0d 27 TYR cc_start: 0.7090 (m-10) cc_final: 0.6810 (m-80) REVERT: 0d 40 GLU cc_start: 0.5441 (tp30) cc_final: 0.4993 (tt0) REVERT: 0d 42 GLU cc_start: 0.5846 (mt-10) cc_final: 0.5473 (mt-10) REVERT: 0d 67 LYS cc_start: 0.6816 (tttt) cc_final: 0.6438 (ttmm) REVERT: 0d 112 MET cc_start: 0.4715 (mmp) cc_final: 0.4198 (mtp) REVERT: 0d 117 MET cc_start: 0.5136 (mtp) cc_final: 0.3894 (mtt) REVERT: 0d 133 THR cc_start: 0.7346 (m) cc_final: 0.6939 (t) REVERT: 0d 146 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7921 (mm-30) REVERT: 0d 170 SER cc_start: 0.8246 (m) cc_final: 0.7885 (t) REVERT: 0d 172 LYS cc_start: 0.8046 (mmtt) cc_final: 0.7674 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8464 (mmtt) cc_final: 0.8151 (mmtp) REVERT: 0d 248 GLU cc_start: 0.6340 (mm-30) cc_final: 0.6070 (mm-30) REVERT: 0d 255 THR cc_start: 0.6932 (m) cc_final: 0.6724 (p) REVERT: 0d 262 GLU cc_start: 0.6221 (tt0) cc_final: 0.5968 (tt0) REVERT: 0d 266 GLU cc_start: 0.6839 (mm-30) cc_final: 0.6615 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5582 (pttt) cc_final: 0.5348 (pttt) REVERT: 0e 40 GLU cc_start: 0.5445 (tp30) cc_final: 0.4968 (tt0) REVERT: 0e 140 GLU cc_start: 0.6980 (mm-30) cc_final: 0.6722 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7497 (tp30) cc_final: 0.6627 (tp30) REVERT: 0e 146 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7641 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8147 (mm) cc_final: 0.7795 (mt) REVERT: 0e 170 SER cc_start: 0.8511 (m) cc_final: 0.7893 (p) REVERT: 0e 172 LYS cc_start: 0.8067 (mmtt) cc_final: 0.7801 (mmtt) REVERT: 0e 186 PHE cc_start: 0.8336 (t80) cc_final: 0.8098 (t80) REVERT: 0e 209 LYS cc_start: 0.8392 (mmtt) cc_final: 0.7805 (mttm) REVERT: 0e 248 GLU cc_start: 0.6254 (tp30) cc_final: 0.5984 (tp30) REVERT: 0e 275 ASN cc_start: 0.6958 (m-40) cc_final: 0.6587 (t0) REVERT: 0e 279 LYS cc_start: 0.5402 (pttt) cc_final: 0.5064 (pttt) REVERT: 0f 40 GLU cc_start: 0.5108 (tp30) cc_final: 0.4770 (tt0) REVERT: 0f 42 GLU cc_start: 0.5454 (mt-10) cc_final: 0.5118 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6788 (ttmm) cc_final: 0.6567 (ttmm) REVERT: 0f 112 MET cc_start: 0.4535 (mtm) cc_final: 0.3722 (ptp) REVERT: 0f 117 MET cc_start: 0.5935 (OUTLIER) cc_final: 0.5140 (mtt) REVERT: 0f 135 GLU cc_start: 0.7956 (tm-30) cc_final: 0.7455 (tm-30) REVERT: 0f 140 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6734 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7494 (tp30) cc_final: 0.6881 (tp30) REVERT: 0f 146 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7592 (mm-30) REVERT: 0f 157 THR cc_start: 0.8994 (p) cc_final: 0.8615 (t) REVERT: 0f 170 SER cc_start: 0.8298 (m) cc_final: 0.7681 (p) REVERT: 0f 172 LYS cc_start: 0.8296 (mmmm) cc_final: 0.7994 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7887 (t80) cc_final: 0.7568 (t80) REVERT: 0f 191 LEU cc_start: 0.8493 (tp) cc_final: 0.8180 (mt) REVERT: 0f 205 TYR cc_start: 0.8047 (t80) cc_final: 0.7568 (t80) REVERT: 0f 209 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8270 (mttp) REVERT: 0f 210 LEU cc_start: 0.8505 (mt) cc_final: 0.8275 (mt) REVERT: 0f 248 GLU cc_start: 0.6822 (tp30) cc_final: 0.6548 (tp30) REVERT: 0f 262 GLU cc_start: 0.5982 (tt0) cc_final: 0.5650 (tt0) REVERT: 0f 266 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6761 (mm-30) REVERT: 0g 10 ARG cc_start: 0.8439 (mtt180) cc_final: 0.7951 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.6996 (mm-30) cc_final: 0.6696 (mm-30) REVERT: 0g 18 GLN cc_start: 0.7204 (mp10) cc_final: 0.6866 (mp10) REVERT: 0g 27 TYR cc_start: 0.7088 (m-10) cc_final: 0.6796 (m-80) REVERT: 0g 40 GLU cc_start: 0.5417 (tp30) cc_final: 0.5091 (tt0) REVERT: 0g 67 LYS cc_start: 0.6830 (tttt) cc_final: 0.6446 (ttmm) REVERT: 0g 84 ARG cc_start: 0.6700 (mtt-85) cc_final: 0.6082 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4857 (mmp) cc_final: 0.4401 (mtp) REVERT: 0g 117 MET cc_start: 0.5054 (mtp) cc_final: 0.3844 (mtt) REVERT: 0g 126 MET cc_start: 0.7976 (mtm) cc_final: 0.7545 (mpp) REVERT: 0g 133 THR cc_start: 0.7326 (m) cc_final: 0.6909 (t) REVERT: 0g 140 GLU cc_start: 0.7576 (mm-30) cc_final: 0.7303 (mm-30) REVERT: 0g 143 GLU cc_start: 0.7921 (tt0) cc_final: 0.7696 (tt0) REVERT: 0g 146 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7935 (mm-30) REVERT: 0g 168 GLN cc_start: 0.7655 (tp-100) cc_final: 0.7359 (tp-100) REVERT: 0g 170 SER cc_start: 0.8329 (m) cc_final: 0.7789 (p) REVERT: 0g 172 LYS cc_start: 0.8149 (mmtt) cc_final: 0.7791 (mmmm) REVERT: 0g 189 GLU cc_start: 0.7756 (pt0) cc_final: 0.7455 (mt-10) REVERT: 0g 209 LYS cc_start: 0.8461 (mmtt) cc_final: 0.8128 (mmtp) REVERT: 0g 248 GLU cc_start: 0.6645 (mm-30) cc_final: 0.6207 (tp30) REVERT: 0h 40 GLU cc_start: 0.5425 (tp30) cc_final: 0.4972 (tt0) REVERT: 0h 67 LYS cc_start: 0.6822 (tttt) cc_final: 0.6474 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6859 (mtt-85) cc_final: 0.6286 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4348 (mmp) cc_final: 0.4105 (mtp) REVERT: 0h 117 MET cc_start: 0.5857 (mtt) cc_final: 0.5584 (mtt) REVERT: 0h 140 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6698 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7547 (tp30) cc_final: 0.7127 (mm-30) REVERT: 0h 146 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7729 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8168 (mm) cc_final: 0.7837 (mt) REVERT: 0h 170 SER cc_start: 0.8502 (m) cc_final: 0.7905 (p) REVERT: 0h 179 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7623 (mm-30) REVERT: 0h 196 ILE cc_start: 0.8790 (mt) cc_final: 0.8293 (tt) REVERT: 0h 209 LYS cc_start: 0.8425 (mmtt) cc_final: 0.7801 (mttm) REVERT: 0h 248 GLU cc_start: 0.6521 (tp30) cc_final: 0.6283 (tp30) REVERT: 0h 262 GLU cc_start: 0.6136 (tt0) cc_final: 0.5887 (tm-30) REVERT: 0h 266 GLU cc_start: 0.6349 (mm-30) cc_final: 0.6005 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6792 (mt-10) REVERT: 0i 40 GLU cc_start: 0.5126 (tp30) cc_final: 0.4756 (tt0) REVERT: 0i 42 GLU cc_start: 0.5436 (mt-10) cc_final: 0.5073 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6767 (ttmm) cc_final: 0.6415 (ttmm) REVERT: 0i 84 ARG cc_start: 0.6700 (mtt-85) cc_final: 0.6145 (mtt-85) REVERT: 0i 112 MET cc_start: 0.4924 (mtm) cc_final: 0.3976 (ptp) REVERT: 0i 117 MET cc_start: 0.5605 (mtm) cc_final: 0.4843 (mtt) REVERT: 0i 135 GLU cc_start: 0.7947 (tm-30) cc_final: 0.7415 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7469 (tp30) cc_final: 0.6903 (tp30) REVERT: 0i 146 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7584 (mm-30) REVERT: 0i 157 THR cc_start: 0.9021 (p) cc_final: 0.8651 (t) REVERT: 0i 170 SER cc_start: 0.8330 (m) cc_final: 0.7694 (p) REVERT: 0i 172 LYS cc_start: 0.8306 (mmmm) cc_final: 0.8009 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7876 (t80) cc_final: 0.7555 (t80) REVERT: 0i 191 LEU cc_start: 0.8555 (tp) cc_final: 0.8324 (mt) REVERT: 0i 200 LYS cc_start: 0.8763 (tptt) cc_final: 0.8317 (mmmm) REVERT: 0i 201 THR cc_start: 0.9142 (m) cc_final: 0.8728 (t) REVERT: 0i 205 TYR cc_start: 0.8023 (t80) cc_final: 0.7579 (t80) REVERT: 0i 209 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8289 (mttp) REVERT: 0i 210 LEU cc_start: 0.8486 (mt) cc_final: 0.8246 (mt) REVERT: 0i 248 GLU cc_start: 0.6877 (tp30) cc_final: 0.6619 (tp30) REVERT: 0i 262 GLU cc_start: 0.6171 (tt0) cc_final: 0.5843 (tt0) REVERT: 0i 266 GLU cc_start: 0.7019 (mm-30) cc_final: 0.6754 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5431 (pttt) cc_final: 0.5220 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8433 (mtt180) cc_final: 0.7956 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7246 (mp10) cc_final: 0.6866 (mp10) REVERT: 0j 27 TYR cc_start: 0.7113 (m-10) cc_final: 0.6806 (m-80) REVERT: 0j 40 GLU cc_start: 0.5429 (tp30) cc_final: 0.5076 (tt0) REVERT: 0j 67 LYS cc_start: 0.6821 (tttt) cc_final: 0.6443 (ttmm) REVERT: 0j 84 ARG cc_start: 0.6629 (mtt-85) cc_final: 0.6030 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4876 (mmp) cc_final: 0.4371 (mtp) REVERT: 0j 117 MET cc_start: 0.5124 (mtp) cc_final: 0.3768 (mtt) REVERT: 0j 126 MET cc_start: 0.7980 (mtm) cc_final: 0.7567 (mpp) REVERT: 0j 133 THR cc_start: 0.7300 (m) cc_final: 0.6885 (t) REVERT: 0j 140 GLU cc_start: 0.7008 (mm-30) cc_final: 0.6717 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7880 (mm-30) REVERT: 0j 170 SER cc_start: 0.8318 (m) cc_final: 0.7951 (t) REVERT: 0j 209 LYS cc_start: 0.8422 (mmtt) cc_final: 0.8094 (mmtp) REVERT: 0j 220 GLU cc_start: 0.8282 (tt0) cc_final: 0.8051 (tt0) REVERT: 0j 248 GLU cc_start: 0.5690 (mm-30) cc_final: 0.5070 (tp30) REVERT: 0j 262 GLU cc_start: 0.6202 (tt0) cc_final: 0.5963 (tt0) REVERT: 0k 40 GLU cc_start: 0.5363 (tp30) cc_final: 0.4945 (tt0) REVERT: 0k 67 LYS cc_start: 0.6811 (tttt) cc_final: 0.6465 (ttmm) REVERT: 0k 84 ARG cc_start: 0.6716 (mtt-85) cc_final: 0.6252 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.6939 (mt-10) cc_final: 0.6473 (mm-30) REVERT: 0k 112 MET cc_start: 0.4353 (mmp) cc_final: 0.4106 (mtp) REVERT: 0k 117 MET cc_start: 0.5853 (mtt) cc_final: 0.5566 (mtt) REVERT: 0k 140 GLU cc_start: 0.6929 (mm-30) cc_final: 0.6705 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7531 (tp30) cc_final: 0.7131 (mm-30) REVERT: 0k 146 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7724 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8183 (mm) cc_final: 0.7865 (mt) REVERT: 0k 170 SER cc_start: 0.8494 (m) cc_final: 0.7910 (p) REVERT: 0k 189 GLU cc_start: 0.7483 (pt0) cc_final: 0.7251 (mt-10) REVERT: 0k 209 LYS cc_start: 0.8467 (mmtt) cc_final: 0.8107 (mttm) REVERT: 0k 262 GLU cc_start: 0.6293 (tt0) cc_final: 0.6030 (tm-30) REVERT: 0l 40 GLU cc_start: 0.5187 (tp30) cc_final: 0.4831 (tt0) REVERT: 0l 42 GLU cc_start: 0.5467 (mt-10) cc_final: 0.5121 (mt-10) REVERT: 0l 67 LYS cc_start: 0.6742 (ttmm) cc_final: 0.6406 (ttmm) REVERT: 0l 83 GLN cc_start: 0.4698 (tp-100) cc_final: 0.4445 (tp-100) REVERT: 0l 84 ARG cc_start: 0.6741 (mtt-85) cc_final: 0.6271 (mtt-85) REVERT: 0l 112 MET cc_start: 0.4498 (mtm) cc_final: 0.3785 (ptp) REVERT: 0l 117 MET cc_start: 0.5428 (mtm) cc_final: 0.4520 (mtt) REVERT: 0l 135 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7438 (tm-30) REVERT: 0l 140 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6776 (mm-30) REVERT: 0l 143 GLU cc_start: 0.7503 (tp30) cc_final: 0.6894 (tp30) REVERT: 0l 146 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7553 (mm-30) REVERT: 0l 157 THR cc_start: 0.8943 (p) cc_final: 0.8582 (t) REVERT: 0l 170 SER cc_start: 0.8300 (m) cc_final: 0.7650 (p) REVERT: 0l 172 LYS cc_start: 0.8237 (mmtt) cc_final: 0.7947 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7882 (t80) cc_final: 0.7526 (t80) REVERT: 0l 209 LYS cc_start: 0.8695 (mmtt) cc_final: 0.8280 (mttp) REVERT: 0l 210 LEU cc_start: 0.8462 (mt) cc_final: 0.8231 (mt) REVERT: 0l 248 GLU cc_start: 0.7010 (tp30) cc_final: 0.6723 (tp30) REVERT: 0l 262 GLU cc_start: 0.6020 (tt0) cc_final: 0.5704 (tt0) REVERT: 0l 266 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6763 (mm-30) REVERT: 0l 279 LYS cc_start: 0.5427 (pttt) cc_final: 0.5214 (ptmm) outliers start: 112 outliers final: 78 residues processed: 1091 average time/residue: 0.4617 time to fit residues: 742.3235 Evaluate side-chains 1083 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 1004 time to evaluate : 3.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN 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 141 LEU Chi-restraints excluded: chain 0a residue 191 LEU Chi-restraints excluded: chain 0a residue 217 VAL 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 80 LEU Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 32 GLN 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 141 LEU Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 217 VAL Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0d residue 283 ASP 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 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 283 ASP Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 174 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 141 LEU Chi-restraints excluded: chain 0g residue 191 LEU Chi-restraints excluded: chain 0g residue 217 VAL Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0g residue 275 ASN Chi-restraints excluded: chain 0g residue 283 ASP Chi-restraints excluded: chain 0h residue 32 GLN 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 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 191 LEU Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 275 ASN Chi-restraints excluded: chain 0j residue 283 ASP Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 186 optimal weight: 0.8980 chunk 120 optimal weight: 0.3980 chunk 179 optimal weight: 0.5980 chunk 90 optimal weight: 0.7980 chunk 59 optimal weight: 1.9990 chunk 58 optimal weight: 0.4980 chunk 191 optimal weight: 0.8980 chunk 204 optimal weight: 0.9990 chunk 148 optimal weight: 1.9990 chunk 28 optimal weight: 0.3980 chunk 236 optimal weight: 0.3980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0c 108 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 124 ASN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 26 HIS 0l 89 GLN 0l 108 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6092 moved from start: 0.6202 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= 0.285 Angle : 0.628 8.201 35952 Z= 0.334 Chirality : 0.047 0.186 3864 Planarity : 0.004 0.045 4704 Dihedral : 5.536 46.383 3468 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 10.70 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.42 % Favored : 95.51 % Rotamer: Outliers : 4.10 % Allowed : 22.39 % Favored : 73.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.15), residues: 3120 helix: 1.53 (0.13), residues: 1488 sheet: -2.12 (0.23), residues: 372 loop : -0.87 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP0b 23 HIS 0.004 0.001 HIS0l 26 PHE 0.042 0.002 PHE0e 104 TYR 0.028 0.002 TYR0e 175 ARG 0.011 0.001 ARG0d 281 *********************** 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 1132 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1016 time to evaluate : 3.179 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: 0a 10 ARG cc_start: 0.8383 (mtt180) cc_final: 0.7868 (mtt-85) REVERT: 0a 18 GLN cc_start: 0.7380 (mm110) cc_final: 0.6985 (mp10) REVERT: 0a 67 LYS cc_start: 0.6849 (tttt) cc_final: 0.6534 (ttmm) REVERT: 0a 84 ARG cc_start: 0.6674 (mtt-85) cc_final: 0.6069 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4751 (mmp) cc_final: 0.4268 (mtp) REVERT: 0a 117 MET cc_start: 0.5147 (mtp) cc_final: 0.4052 (mtt) REVERT: 0a 133 THR cc_start: 0.7327 (m) cc_final: 0.6929 (t) REVERT: 0a 146 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7935 (mm-30) REVERT: 0a 170 SER cc_start: 0.8354 (m) cc_final: 0.7966 (t) REVERT: 0a 172 LYS cc_start: 0.7728 (mmtt) cc_final: 0.7286 (mmtm) REVERT: 0a 200 LYS cc_start: 0.9034 (tttt) cc_final: 0.8650 (mmmt) REVERT: 0a 209 LYS cc_start: 0.8415 (mmtt) cc_final: 0.8072 (mmtp) REVERT: 0a 220 GLU cc_start: 0.8228 (tt0) cc_final: 0.7978 (tt0) REVERT: 0a 248 GLU cc_start: 0.5518 (mm-30) cc_final: 0.5302 (tp30) REVERT: 0a 262 GLU cc_start: 0.6196 (tt0) cc_final: 0.5951 (tt0) REVERT: 0a 282 TYR cc_start: 0.6345 (p90) cc_final: 0.6082 (p90) REVERT: 0b 18 GLN cc_start: 0.7285 (mm-40) cc_final: 0.6807 (mp10) REVERT: 0b 40 GLU cc_start: 0.5542 (tp30) cc_final: 0.5093 (tt0) REVERT: 0b 67 LYS cc_start: 0.6814 (tttt) cc_final: 0.6499 (ttmm) REVERT: 0b 103 GLU cc_start: 0.6979 (mt-10) cc_final: 0.6677 (mp0) REVERT: 0b 112 MET cc_start: 0.4249 (mmp) cc_final: 0.4043 (mtm) REVERT: 0b 140 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6695 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7518 (tp30) cc_final: 0.7103 (mm-30) REVERT: 0b 146 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7693 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8662 (m-40) cc_final: 0.8129 (t0) REVERT: 0b 170 SER cc_start: 0.8491 (m) cc_final: 0.7923 (p) REVERT: 0b 172 LYS cc_start: 0.8195 (mmtt) cc_final: 0.7792 (mmmm) REVERT: 0b 189 GLU cc_start: 0.7416 (pt0) cc_final: 0.7095 (mt-10) REVERT: 0b 196 ILE cc_start: 0.8849 (mt) cc_final: 0.8351 (tt) REVERT: 0b 209 LYS cc_start: 0.8469 (mmtt) cc_final: 0.8123 (mttm) REVERT: 0b 262 GLU cc_start: 0.6394 (tt0) cc_final: 0.6088 (tm-30) REVERT: 0b 270 GLU cc_start: 0.7071 (mt-10) cc_final: 0.6812 (mt-10) REVERT: 0c 40 GLU cc_start: 0.5185 (tp30) cc_final: 0.4859 (tt0) REVERT: 0c 42 GLU cc_start: 0.5426 (mt-10) cc_final: 0.5216 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6755 (ttmm) cc_final: 0.6367 (ttmm) REVERT: 0c 117 MET cc_start: 0.5567 (mtm) cc_final: 0.5242 (mtt) REVERT: 0c 135 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7478 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7009 (mm-30) cc_final: 0.6760 (mm-30) REVERT: 0c 146 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7548 (mm-30) REVERT: 0c 157 THR cc_start: 0.9022 (p) cc_final: 0.8651 (t) REVERT: 0c 168 GLN cc_start: 0.7841 (tp-100) cc_final: 0.7310 (tp40) REVERT: 0c 170 SER cc_start: 0.8354 (m) cc_final: 0.7714 (p) REVERT: 0c 172 LYS cc_start: 0.8302 (mmmm) cc_final: 0.8013 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7874 (t80) cc_final: 0.7528 (t80) REVERT: 0c 191 LEU cc_start: 0.8570 (tp) cc_final: 0.8232 (mt) REVERT: 0c 209 LYS cc_start: 0.8707 (mmtt) cc_final: 0.8273 (mttp) REVERT: 0c 262 GLU cc_start: 0.6020 (tt0) cc_final: 0.5686 (tt0) REVERT: 0c 266 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6747 (mm-30) REVERT: 0c 279 LYS cc_start: 0.5635 (ptmt) cc_final: 0.5416 (ptmt) REVERT: 0d 10 ARG cc_start: 0.8373 (mtt180) cc_final: 0.7921 (mtt-85) REVERT: 0d 18 GLN cc_start: 0.7205 (mp10) cc_final: 0.6846 (mp10) REVERT: 0d 40 GLU cc_start: 0.5443 (tp30) cc_final: 0.5010 (tt0) REVERT: 0d 66 TYR cc_start: 0.5511 (t80) cc_final: 0.5271 (t80) REVERT: 0d 67 LYS cc_start: 0.6831 (tttt) cc_final: 0.6596 (tttp) REVERT: 0d 112 MET cc_start: 0.4740 (mmp) cc_final: 0.4252 (mtp) REVERT: 0d 117 MET cc_start: 0.5122 (mtp) cc_final: 0.4539 (mtt) REVERT: 0d 133 THR cc_start: 0.7336 (m) cc_final: 0.6930 (t) REVERT: 0d 146 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7898 (mm-30) REVERT: 0d 168 GLN cc_start: 0.7714 (tp-100) cc_final: 0.7387 (tp-100) REVERT: 0d 170 SER cc_start: 0.8132 (m) cc_final: 0.7540 (p) REVERT: 0d 172 LYS cc_start: 0.8116 (mmtt) cc_final: 0.7761 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8159 (mmtp) REVERT: 0d 220 GLU cc_start: 0.8252 (tt0) cc_final: 0.8021 (tt0) REVERT: 0d 262 GLU cc_start: 0.6234 (tt0) cc_final: 0.5991 (tt0) REVERT: 0d 279 LYS cc_start: 0.5525 (pttt) cc_final: 0.5286 (pttt) REVERT: 0e 40 GLU cc_start: 0.5585 (tp30) cc_final: 0.5082 (tt0) REVERT: 0e 103 GLU cc_start: 0.6785 (mt-10) cc_final: 0.6271 (mm-30) REVERT: 0e 140 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6745 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7500 (tp30) cc_final: 0.6631 (tp30) REVERT: 0e 146 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7651 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8153 (mm) cc_final: 0.7815 (mt) REVERT: 0e 168 GLN cc_start: 0.7819 (tp-100) cc_final: 0.7605 (tp40) REVERT: 0e 170 SER cc_start: 0.8525 (m) cc_final: 0.7952 (p) REVERT: 0e 172 LYS cc_start: 0.8084 (mmtt) cc_final: 0.7704 (mmmm) REVERT: 0e 186 PHE cc_start: 0.8315 (t80) cc_final: 0.8073 (t80) REVERT: 0e 209 LYS cc_start: 0.8392 (mmtt) cc_final: 0.7800 (mttm) REVERT: 0e 275 ASN cc_start: 0.6920 (m-40) cc_final: 0.6651 (t0) REVERT: 0e 279 LYS cc_start: 0.5413 (pttt) cc_final: 0.5073 (pttt) REVERT: 0f 19 LYS cc_start: 0.7529 (mttm) cc_final: 0.7323 (mttt) REVERT: 0f 40 GLU cc_start: 0.5294 (tp30) cc_final: 0.4790 (tt0) REVERT: 0f 42 GLU cc_start: 0.5477 (mt-10) cc_final: 0.5186 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6902 (ttmm) cc_final: 0.6610 (ttmm) REVERT: 0f 106 LEU cc_start: 0.5985 (mt) cc_final: 0.5589 (mt) REVERT: 0f 112 MET cc_start: 0.4531 (mtm) cc_final: 0.3809 (ptp) REVERT: 0f 135 GLU cc_start: 0.7970 (tm-30) cc_final: 0.7472 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7019 (mm-30) cc_final: 0.6776 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7504 (tp30) cc_final: 0.6891 (tp30) REVERT: 0f 146 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7601 (mm-30) REVERT: 0f 157 THR cc_start: 0.9019 (p) cc_final: 0.8630 (t) REVERT: 0f 170 SER cc_start: 0.8344 (m) cc_final: 0.7715 (p) REVERT: 0f 172 LYS cc_start: 0.8305 (mmmm) cc_final: 0.7986 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7877 (t80) cc_final: 0.7546 (t80) REVERT: 0f 191 LEU cc_start: 0.8516 (tp) cc_final: 0.8159 (mt) REVERT: 0f 200 LYS cc_start: 0.8859 (tttt) cc_final: 0.8643 (mmmt) REVERT: 0f 205 TYR cc_start: 0.8034 (t80) cc_final: 0.7503 (t80) REVERT: 0f 209 LYS cc_start: 0.8675 (mmtt) cc_final: 0.8220 (mttp) REVERT: 0f 210 LEU cc_start: 0.8505 (mt) cc_final: 0.8283 (mt) REVERT: 0f 228 LYS cc_start: 0.7744 (OUTLIER) cc_final: 0.7534 (tppt) REVERT: 0f 248 GLU cc_start: 0.6875 (tp30) cc_final: 0.6637 (tp30) REVERT: 0f 262 GLU cc_start: 0.6016 (tt0) cc_final: 0.5686 (tt0) REVERT: 0f 266 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6740 (mm-30) REVERT: 0f 279 LYS cc_start: 0.5428 (ptmm) cc_final: 0.5204 (pttt) REVERT: 0g 10 ARG cc_start: 0.8364 (mtt180) cc_final: 0.7366 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6211 (tm-30) REVERT: 0g 18 GLN cc_start: 0.7212 (mp10) cc_final: 0.5248 (mp10) REVERT: 0g 40 GLU cc_start: 0.5321 (tp30) cc_final: 0.4827 (tt0) REVERT: 0g 54 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6571 (tp30) REVERT: 0g 67 LYS cc_start: 0.6855 (tttt) cc_final: 0.6564 (tttp) REVERT: 0g 84 ARG cc_start: 0.6676 (mtt-85) cc_final: 0.6063 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4897 (mmp) cc_final: 0.4395 (mtp) REVERT: 0g 117 MET cc_start: 0.5055 (mtp) cc_final: 0.4028 (mtt) REVERT: 0g 126 MET cc_start: 0.8064 (mtm) cc_final: 0.7700 (mpp) REVERT: 0g 133 THR cc_start: 0.7280 (m) cc_final: 0.6859 (t) REVERT: 0g 140 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7364 (mm-30) REVERT: 0g 143 GLU cc_start: 0.7924 (tt0) cc_final: 0.7361 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7903 (mm-30) REVERT: 0g 170 SER cc_start: 0.8372 (m) cc_final: 0.7993 (t) REVERT: 0g 179 GLU cc_start: 0.7881 (mm-30) cc_final: 0.6889 (pp20) REVERT: 0g 209 LYS cc_start: 0.8462 (mmtt) cc_final: 0.8127 (mmtp) REVERT: 0g 220 GLU cc_start: 0.8228 (tt0) cc_final: 0.7998 (tt0) REVERT: 0h 14 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7618 (mm-30) REVERT: 0h 67 LYS cc_start: 0.6882 (tttt) cc_final: 0.6570 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6738 (mtt-85) cc_final: 0.6195 (mtt-85) REVERT: 0h 103 GLU cc_start: 0.7011 (mt-10) cc_final: 0.6729 (mt-10) REVERT: 0h 112 MET cc_start: 0.4268 (mmp) cc_final: 0.3994 (mtp) REVERT: 0h 117 MET cc_start: 0.5756 (mtt) cc_final: 0.5502 (mtt) REVERT: 0h 140 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6702 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7529 (tp30) cc_final: 0.6746 (tp30) REVERT: 0h 146 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7685 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8197 (mm) cc_final: 0.7848 (mt) REVERT: 0h 170 SER cc_start: 0.8536 (m) cc_final: 0.7978 (p) REVERT: 0h 189 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6804 (mp0) REVERT: 0h 196 ILE cc_start: 0.8834 (mt) cc_final: 0.8342 (tt) REVERT: 0h 209 LYS cc_start: 0.8425 (mmtt) cc_final: 0.7815 (mttm) REVERT: 0h 270 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7067 (mt-10) REVERT: 0h 275 ASN cc_start: 0.6622 (OUTLIER) cc_final: 0.6319 (t0) REVERT: 0i 40 GLU cc_start: 0.5253 (tp30) cc_final: 0.4867 (tt0) REVERT: 0i 42 GLU cc_start: 0.5463 (mt-10) cc_final: 0.5093 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6718 (ttmm) cc_final: 0.6428 (ttmm) REVERT: 0i 84 ARG cc_start: 0.6742 (mtt-85) cc_final: 0.6173 (mtt-85) REVERT: 0i 112 MET cc_start: 0.4913 (mtm) cc_final: 0.3989 (ptp) REVERT: 0i 117 MET cc_start: 0.5521 (mtm) cc_final: 0.4773 (mtt) REVERT: 0i 135 GLU cc_start: 0.7959 (tm-30) cc_final: 0.7448 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7473 (tp30) cc_final: 0.6915 (tp30) REVERT: 0i 146 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7586 (mm-30) REVERT: 0i 157 THR cc_start: 0.9042 (p) cc_final: 0.8659 (t) REVERT: 0i 170 SER cc_start: 0.8353 (m) cc_final: 0.7711 (p) REVERT: 0i 172 LYS cc_start: 0.8312 (mmmm) cc_final: 0.7999 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7871 (t80) cc_final: 0.7535 (t80) REVERT: 0i 191 LEU cc_start: 0.8666 (tp) cc_final: 0.8308 (mt) REVERT: 0i 200 LYS cc_start: 0.8728 (tptt) cc_final: 0.8347 (mmmm) REVERT: 0i 205 TYR cc_start: 0.8023 (t80) cc_final: 0.7598 (t80) REVERT: 0i 209 LYS cc_start: 0.8586 (mmtt) cc_final: 0.8104 (mttp) REVERT: 0i 210 LEU cc_start: 0.8445 (mt) cc_final: 0.8204 (mt) REVERT: 0i 248 GLU cc_start: 0.6868 (tp30) cc_final: 0.6635 (tp30) REVERT: 0i 262 GLU cc_start: 0.6195 (tt0) cc_final: 0.5845 (tt0) REVERT: 0i 266 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6840 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5433 (pttt) cc_final: 0.5206 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8383 (mtt180) cc_final: 0.7946 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7250 (mp10) cc_final: 0.6875 (mp10) REVERT: 0j 66 TYR cc_start: 0.5477 (t80) cc_final: 0.5247 (t80) REVERT: 0j 67 LYS cc_start: 0.6840 (tttt) cc_final: 0.6598 (tttp) REVERT: 0j 84 ARG cc_start: 0.6669 (mtt-85) cc_final: 0.6062 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4843 (mmp) cc_final: 0.4365 (mtp) REVERT: 0j 117 MET cc_start: 0.5081 (mtp) cc_final: 0.4490 (mtt) REVERT: 0j 126 MET cc_start: 0.8033 (mtm) cc_final: 0.7680 (mpp) REVERT: 0j 133 THR cc_start: 0.7256 (m) cc_final: 0.6846 (t) REVERT: 0j 140 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6762 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7893 (mm-30) REVERT: 0j 170 SER cc_start: 0.8348 (m) cc_final: 0.7963 (t) REVERT: 0j 209 LYS cc_start: 0.8441 (mmtt) cc_final: 0.8098 (mmtp) REVERT: 0j 220 GLU cc_start: 0.8237 (tt0) cc_final: 0.8003 (tt0) REVERT: 0j 248 GLU cc_start: 0.5561 (mm-30) cc_final: 0.5336 (tp30) REVERT: 0k 40 GLU cc_start: 0.5520 (tp30) cc_final: 0.5051 (tt0) REVERT: 0k 67 LYS cc_start: 0.6809 (tttt) cc_final: 0.6426 (tttp) REVERT: 0k 84 ARG cc_start: 0.6736 (mtt-85) cc_final: 0.6261 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.6940 (mt-10) cc_final: 0.6325 (mm-30) REVERT: 0k 112 MET cc_start: 0.4306 (mmp) cc_final: 0.4056 (mtp) REVERT: 0k 117 MET cc_start: 0.5757 (mtt) cc_final: 0.5459 (mtt) REVERT: 0k 135 GLU cc_start: 0.7899 (tm-30) cc_final: 0.7613 (tm-30) REVERT: 0k 140 GLU cc_start: 0.6947 (mm-30) cc_final: 0.6700 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7477 (tp30) cc_final: 0.7120 (mm-30) REVERT: 0k 146 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7739 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8183 (mm) cc_final: 0.7826 (mt) REVERT: 0k 170 SER cc_start: 0.8579 (m) cc_final: 0.8046 (p) REVERT: 0k 189 GLU cc_start: 0.7516 (pt0) cc_final: 0.7303 (mt-10) REVERT: 0k 209 LYS cc_start: 0.8466 (mmtt) cc_final: 0.8118 (mttm) REVERT: 0k 262 GLU cc_start: 0.6299 (tt0) cc_final: 0.6058 (tm-30) REVERT: 0l 40 GLU cc_start: 0.5323 (tp30) cc_final: 0.5084 (tt0) REVERT: 0l 67 LYS cc_start: 0.6770 (ttmm) cc_final: 0.6456 (ttmm) REVERT: 0l 83 GLN cc_start: 0.4620 (tp-100) cc_final: 0.4381 (tp-100) REVERT: 0l 84 ARG cc_start: 0.6750 (mtt-85) cc_final: 0.6264 (mtt-85) REVERT: 0l 112 MET cc_start: 0.4883 (mtm) cc_final: 0.4012 (ptp) REVERT: 0l 117 MET cc_start: 0.5520 (mtm) cc_final: 0.4799 (mtt) REVERT: 0l 135 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7455 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7503 (tp30) cc_final: 0.6898 (tp30) REVERT: 0l 146 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7552 (mm-30) REVERT: 0l 157 THR cc_start: 0.9037 (p) cc_final: 0.8668 (t) REVERT: 0l 168 GLN cc_start: 0.7830 (tp-100) cc_final: 0.7456 (tp40) REVERT: 0l 170 SER cc_start: 0.8333 (m) cc_final: 0.7673 (p) REVERT: 0l 172 LYS cc_start: 0.8241 (mmtt) cc_final: 0.7954 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7877 (t80) cc_final: 0.7521 (t80) REVERT: 0l 189 GLU cc_start: 0.7718 (pt0) cc_final: 0.7474 (mt-10) REVERT: 0l 209 LYS cc_start: 0.8677 (mmtt) cc_final: 0.8236 (mttp) REVERT: 0l 210 LEU cc_start: 0.8423 (mt) cc_final: 0.8168 (mt) REVERT: 0l 248 GLU cc_start: 0.6911 (tp30) cc_final: 0.6550 (tp30) REVERT: 0l 262 GLU cc_start: 0.6106 (tt0) cc_final: 0.5632 (tt0) REVERT: 0l 266 GLU cc_start: 0.6972 (mm-30) cc_final: 0.6690 (mm-30) REVERT: 0l 270 GLU cc_start: 0.7090 (mt-10) cc_final: 0.6805 (tm-30) outliers start: 116 outliers final: 97 residues processed: 1076 average time/residue: 0.4475 time to fit residues: 713.0152 Evaluate side-chains 1111 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 1012 time to evaluate : 3.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 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 265 CYS Chi-restraints excluded: chain 0a residue 275 ASN Chi-restraints excluded: chain 0a residue 283 ASP Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 80 LEU Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 265 CYS 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 125 ASP Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 141 LEU Chi-restraints excluded: chain 0d residue 217 VAL Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0d residue 283 ASP 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 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 165 ASP Chi-restraints excluded: chain 0e residue 259 LYS Chi-restraints excluded: chain 0e residue 283 ASP Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 228 LYS Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 100 TYR Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 141 LEU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0g residue 275 ASN Chi-restraints excluded: chain 0g residue 283 ASP Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 265 CYS Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET 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 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 100 TYR Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 228 LYS Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 275 ASN Chi-restraints excluded: chain 0j residue 283 ASP Chi-restraints excluded: chain 0k residue 125 ASP Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 47 THR Chi-restraints excluded: chain 0l residue 108 ASN Chi-restraints excluded: chain 0l residue 125 ASP 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 249 GLN Chi-restraints excluded: chain 0l residue 253 SER Chi-restraints excluded: chain 0l residue 265 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 273 optimal weight: 0.6980 chunk 288 optimal weight: 0.7980 chunk 262 optimal weight: 0.6980 chunk 280 optimal weight: 0.7980 chunk 168 optimal weight: 0.8980 chunk 122 optimal weight: 1.9990 chunk 220 optimal weight: 0.6980 chunk 85 optimal weight: 0.7980 chunk 253 optimal weight: 0.5980 chunk 265 optimal weight: 0.5980 chunk 279 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 124 ASN 0c 108 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 249 GLN 0d 124 ASN 0e 108 ASN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN ** 0i 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 108 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6103 moved from start: 0.6379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.052 26532 Z= 0.372 Angle : 0.683 11.009 35952 Z= 0.362 Chirality : 0.048 0.206 3864 Planarity : 0.005 0.038 4704 Dihedral : 5.678 46.833 3468 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.71 % Favored : 95.26 % Rotamer: Outliers : 4.45 % Allowed : 22.95 % Favored : 72.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.15), residues: 3120 helix: 1.44 (0.13), residues: 1488 sheet: -2.22 (0.23), residues: 372 loop : -0.97 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP0g 41 HIS 0.005 0.001 HIS0f 26 PHE 0.050 0.002 PHE0e 104 TYR 0.023 0.002 TYR0f 36 ARG 0.011 0.001 ARG0d 281 *********************** 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 1171 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 1045 time to evaluate : 3.167 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 10 ARG cc_start: 0.8394 (mtt180) cc_final: 0.7987 (mtt180) REVERT: 0a 18 GLN cc_start: 0.7396 (mm110) cc_final: 0.6934 (mp10) REVERT: 0a 84 ARG cc_start: 0.6683 (mtt-85) cc_final: 0.6028 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4746 (mmp) cc_final: 0.4254 (mtp) REVERT: 0a 117 MET cc_start: 0.5083 (mtp) cc_final: 0.4047 (mtt) REVERT: 0a 133 THR cc_start: 0.7356 (m) cc_final: 0.6961 (t) REVERT: 0a 146 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7914 (mm-30) REVERT: 0a 169 LEU cc_start: 0.7805 (tp) cc_final: 0.7555 (tt) REVERT: 0a 170 SER cc_start: 0.8399 (m) cc_final: 0.8012 (t) REVERT: 0a 209 LYS cc_start: 0.8426 (mmtt) cc_final: 0.8085 (mmtp) REVERT: 0a 220 GLU cc_start: 0.8226 (tt0) cc_final: 0.7997 (tt0) REVERT: 0a 228 LYS cc_start: 0.7409 (mmtm) cc_final: 0.6680 (mmmm) REVERT: 0a 248 GLU cc_start: 0.5589 (mm-30) cc_final: 0.5000 (tp30) REVERT: 0b 14 GLU cc_start: 0.7971 (mm-30) cc_final: 0.7625 (mm-30) REVERT: 0b 67 LYS cc_start: 0.6890 (tttt) cc_final: 0.6635 (ttmm) REVERT: 0b 68 ASP cc_start: 0.5511 (t0) cc_final: 0.5199 (t0) REVERT: 0b 103 GLU cc_start: 0.6949 (mt-10) cc_final: 0.6351 (mm-30) REVERT: 0b 140 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6731 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7531 (tp30) cc_final: 0.6768 (tp30) REVERT: 0b 146 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7705 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8659 (m-40) cc_final: 0.8146 (t0) REVERT: 0b 168 GLN cc_start: 0.7877 (tp-100) cc_final: 0.7561 (tp40) REVERT: 0b 170 SER cc_start: 0.8500 (m) cc_final: 0.7893 (p) REVERT: 0b 172 LYS cc_start: 0.8228 (mmtt) cc_final: 0.7814 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8886 (mt) cc_final: 0.8373 (tt) REVERT: 0b 209 LYS cc_start: 0.8478 (mmtt) cc_final: 0.8030 (mttm) REVERT: 0b 270 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6915 (mt-10) REVERT: 0c 40 GLU cc_start: 0.5321 (tp30) cc_final: 0.4955 (tt0) REVERT: 0c 42 GLU cc_start: 0.5514 (mt-10) cc_final: 0.5202 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6786 (ttmm) cc_final: 0.6392 (ttmm) REVERT: 0c 68 ASP cc_start: 0.5394 (t0) cc_final: 0.5059 (t0) REVERT: 0c 83 GLN cc_start: 0.5148 (tp-100) cc_final: 0.4853 (pm20) REVERT: 0c 117 MET cc_start: 0.5455 (mtm) cc_final: 0.5130 (mtt) REVERT: 0c 135 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7483 (tm-30) REVERT: 0c 140 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6825 (mm-30) REVERT: 0c 146 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7562 (mm-30) REVERT: 0c 157 THR cc_start: 0.9035 (p) cc_final: 0.8662 (t) REVERT: 0c 168 GLN cc_start: 0.7810 (tp-100) cc_final: 0.7246 (tp40) REVERT: 0c 170 SER cc_start: 0.8404 (m) cc_final: 0.7998 (t) REVERT: 0c 172 LYS cc_start: 0.8306 (mmmm) cc_final: 0.8004 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7874 (t80) cc_final: 0.7534 (t80) REVERT: 0c 191 LEU cc_start: 0.8597 (tp) cc_final: 0.8272 (mt) REVERT: 0c 209 LYS cc_start: 0.8565 (mmtt) cc_final: 0.8110 (mttp) REVERT: 0c 248 GLU cc_start: 0.7011 (tp30) cc_final: 0.6549 (tp30) REVERT: 0c 262 GLU cc_start: 0.6041 (tt0) cc_final: 0.5697 (tt0) REVERT: 0c 266 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6773 (mm-30) REVERT: 0d 10 ARG cc_start: 0.8329 (mtt180) cc_final: 0.8064 (mtt180) REVERT: 0d 18 GLN cc_start: 0.7184 (mp10) cc_final: 0.6762 (mp10) REVERT: 0d 40 GLU cc_start: 0.5440 (tp30) cc_final: 0.4905 (tt0) REVERT: 0d 112 MET cc_start: 0.4720 (mmp) cc_final: 0.4236 (mtp) REVERT: 0d 117 MET cc_start: 0.5078 (mtp) cc_final: 0.3986 (mtt) REVERT: 0d 133 THR cc_start: 0.7362 (m) cc_final: 0.6961 (t) REVERT: 0d 146 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7830 (mm-30) REVERT: 0d 168 GLN cc_start: 0.7700 (tp-100) cc_final: 0.7369 (tp-100) REVERT: 0d 170 SER cc_start: 0.8216 (m) cc_final: 0.7864 (t) REVERT: 0d 172 LYS cc_start: 0.8329 (mmtt) cc_final: 0.7989 (mmmm) REVERT: 0d 209 LYS cc_start: 0.8436 (mmtt) cc_final: 0.8111 (mmtp) REVERT: 0d 220 GLU cc_start: 0.8248 (tt0) cc_final: 0.8040 (tt0) REVERT: 0d 279 LYS cc_start: 0.5695 (pttt) cc_final: 0.5424 (pttt) REVERT: 0e 40 GLU cc_start: 0.5595 (tp30) cc_final: 0.5099 (tt0) REVERT: 0e 103 GLU cc_start: 0.6787 (mt-10) cc_final: 0.6403 (mm-30) REVERT: 0e 112 MET cc_start: 0.4639 (mtm) cc_final: 0.4378 (mtp) REVERT: 0e 140 GLU cc_start: 0.7044 (mm-30) cc_final: 0.6789 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7466 (tp30) cc_final: 0.6606 (tp30) REVERT: 0e 146 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7667 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8167 (mm) cc_final: 0.7822 (mt) REVERT: 0e 170 SER cc_start: 0.8583 (m) cc_final: 0.7967 (p) REVERT: 0e 186 PHE cc_start: 0.8411 (t80) cc_final: 0.8172 (t80) REVERT: 0e 209 LYS cc_start: 0.8415 (mmtt) cc_final: 0.7784 (mttm) REVERT: 0e 275 ASN cc_start: 0.6805 (m-40) cc_final: 0.6541 (t0) REVERT: 0e 279 LYS cc_start: 0.5423 (pttt) cc_final: 0.5087 (pttt) REVERT: 0f 19 LYS cc_start: 0.7529 (mttm) cc_final: 0.7318 (mttt) REVERT: 0f 40 GLU cc_start: 0.5401 (tp30) cc_final: 0.4980 (tt0) REVERT: 0f 67 LYS cc_start: 0.6975 (ttmm) cc_final: 0.6740 (ttmm) REVERT: 0f 106 LEU cc_start: 0.5987 (mt) cc_final: 0.5695 (mt) REVERT: 0f 112 MET cc_start: 0.4532 (mtm) cc_final: 0.3838 (ptp) REVERT: 0f 135 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7480 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6816 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7536 (tp30) cc_final: 0.6929 (tp30) REVERT: 0f 146 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7606 (mm-30) REVERT: 0f 157 THR cc_start: 0.9035 (p) cc_final: 0.8648 (t) REVERT: 0f 168 GLN cc_start: 0.7850 (tp-100) cc_final: 0.7298 (tp40) REVERT: 0f 170 SER cc_start: 0.8388 (m) cc_final: 0.7747 (p) REVERT: 0f 172 LYS cc_start: 0.8308 (mmmm) cc_final: 0.7995 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7877 (t80) cc_final: 0.7528 (t80) REVERT: 0f 191 LEU cc_start: 0.8539 (tp) cc_final: 0.8187 (mt) REVERT: 0f 200 LYS cc_start: 0.8871 (tttt) cc_final: 0.8643 (mmmt) REVERT: 0f 205 TYR cc_start: 0.8059 (t80) cc_final: 0.7541 (t80) REVERT: 0f 209 LYS cc_start: 0.8582 (mmtt) cc_final: 0.8180 (mttp) REVERT: 0f 210 LEU cc_start: 0.8262 (mt) cc_final: 0.8032 (mt) REVERT: 0f 248 GLU cc_start: 0.6901 (tp30) cc_final: 0.6490 (tp30) REVERT: 0f 262 GLU cc_start: 0.6034 (tt0) cc_final: 0.5695 (tt0) REVERT: 0f 266 GLU cc_start: 0.6980 (mm-30) cc_final: 0.6731 (mm-30) REVERT: 0g 10 ARG cc_start: 0.8378 (mtt180) cc_final: 0.7947 (mtt-85) REVERT: 0g 14 GLU cc_start: 0.7057 (mm-30) cc_final: 0.6569 (mp0) REVERT: 0g 18 GLN cc_start: 0.7220 (mp10) cc_final: 0.6848 (mp10) REVERT: 0g 40 GLU cc_start: 0.5562 (tp30) cc_final: 0.4953 (tt0) REVERT: 0g 42 GLU cc_start: 0.5679 (mm-30) cc_final: 0.5425 (mm-30) REVERT: 0g 54 GLU cc_start: 0.6812 (mm-30) cc_final: 0.6582 (tp30) REVERT: 0g 84 ARG cc_start: 0.6843 (mtt-85) cc_final: 0.6379 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4849 (mmp) cc_final: 0.4412 (mtp) REVERT: 0g 117 MET cc_start: 0.5070 (mtp) cc_final: 0.4109 (mtt) REVERT: 0g 133 THR cc_start: 0.7306 (m) cc_final: 0.6892 (t) REVERT: 0g 135 GLU cc_start: 0.7731 (tm-30) cc_final: 0.7013 (tm-30) REVERT: 0g 140 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7386 (mm-30) REVERT: 0g 143 GLU cc_start: 0.7932 (tt0) cc_final: 0.7375 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7856 (mm-30) REVERT: 0g 169 LEU cc_start: 0.7817 (tp) cc_final: 0.7566 (tt) REVERT: 0g 170 SER cc_start: 0.8408 (m) cc_final: 0.8017 (t) REVERT: 0g 209 LYS cc_start: 0.8473 (mmtt) cc_final: 0.8141 (mmtp) REVERT: 0g 220 GLU cc_start: 0.8230 (tt0) cc_final: 0.8017 (tt0) REVERT: 0g 263 GLU cc_start: 0.6834 (tm-30) cc_final: 0.6544 (tm-30) REVERT: 0h 14 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7511 (mm-30) REVERT: 0h 67 LYS cc_start: 0.6891 (tttt) cc_final: 0.6644 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6767 (mtt-85) cc_final: 0.6236 (mtt-85) REVERT: 0h 112 MET cc_start: 0.4281 (mmp) cc_final: 0.4073 (mtm) REVERT: 0h 117 MET cc_start: 0.5759 (mtt) cc_final: 0.5488 (mtt) REVERT: 0h 140 GLU cc_start: 0.6989 (mm-30) cc_final: 0.6746 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7545 (tp30) cc_final: 0.6673 (tp30) REVERT: 0h 146 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7762 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8154 (mm) cc_final: 0.7807 (mt) REVERT: 0h 170 SER cc_start: 0.8588 (m) cc_final: 0.7959 (p) REVERT: 0h 189 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6830 (mp0) REVERT: 0h 196 ILE cc_start: 0.8887 (mt) cc_final: 0.8340 (tt) REVERT: 0h 209 LYS cc_start: 0.8419 (mmtt) cc_final: 0.7810 (mttm) REVERT: 0h 270 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7052 (mt-10) REVERT: 0i 40 GLU cc_start: 0.5279 (tp30) cc_final: 0.4877 (tt0) REVERT: 0i 42 GLU cc_start: 0.5841 (mt-10) cc_final: 0.5473 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6710 (ttmm) cc_final: 0.6378 (ttmm) REVERT: 0i 84 ARG cc_start: 0.6735 (mtt-85) cc_final: 0.5912 (mtt-85) REVERT: 0i 112 MET cc_start: 0.4916 (mtm) cc_final: 0.3980 (ptp) REVERT: 0i 117 MET cc_start: 0.5644 (mtm) cc_final: 0.4847 (mtt) REVERT: 0i 135 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7459 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7490 (tp30) cc_final: 0.6929 (tp30) REVERT: 0i 146 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7593 (mm-30) REVERT: 0i 157 THR cc_start: 0.9052 (p) cc_final: 0.8662 (t) REVERT: 0i 168 GLN cc_start: 0.7805 (tp-100) cc_final: 0.7240 (tp40) REVERT: 0i 170 SER cc_start: 0.8397 (m) cc_final: 0.7991 (t) REVERT: 0i 172 LYS cc_start: 0.8314 (mmmm) cc_final: 0.8010 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7871 (t80) cc_final: 0.7541 (t80) REVERT: 0i 191 LEU cc_start: 0.8675 (tp) cc_final: 0.8326 (mt) REVERT: 0i 200 LYS cc_start: 0.8731 (tptt) cc_final: 0.8357 (mmmm) REVERT: 0i 205 TYR cc_start: 0.8054 (t80) cc_final: 0.7575 (t80) REVERT: 0i 209 LYS cc_start: 0.8638 (mmtt) cc_final: 0.8187 (mttp) REVERT: 0i 210 LEU cc_start: 0.8244 (mt) cc_final: 0.8009 (mt) REVERT: 0i 248 GLU cc_start: 0.6820 (tp30) cc_final: 0.6453 (tp30) REVERT: 0i 262 GLU cc_start: 0.6054 (tt0) cc_final: 0.5721 (tt0) REVERT: 0i 266 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6770 (mm-30) REVERT: 0i 279 LYS cc_start: 0.5418 (pttt) cc_final: 0.5118 (ptmm) REVERT: 0j 10 ARG cc_start: 0.8421 (mtt180) cc_final: 0.7974 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7256 (mp10) cc_final: 0.6877 (mp10) REVERT: 0j 40 GLU cc_start: 0.5688 (OUTLIER) cc_final: 0.5305 (tt0) REVERT: 0j 42 GLU cc_start: 0.5842 (mt-10) cc_final: 0.5520 (mt-10) REVERT: 0j 84 ARG cc_start: 0.6689 (mtt-85) cc_final: 0.6031 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4862 (mmp) cc_final: 0.4382 (mtp) REVERT: 0j 117 MET cc_start: 0.4939 (mtp) cc_final: 0.3944 (mtt) REVERT: 0j 133 THR cc_start: 0.7317 (m) cc_final: 0.6925 (t) REVERT: 0j 135 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7080 (tm-30) REVERT: 0j 140 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6814 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7885 (mm-30) REVERT: 0j 170 SER cc_start: 0.8395 (m) cc_final: 0.7995 (t) REVERT: 0j 209 LYS cc_start: 0.8445 (mmtt) cc_final: 0.8118 (mmtp) REVERT: 0j 220 GLU cc_start: 0.8238 (tt0) cc_final: 0.8003 (tt0) REVERT: 0j 248 GLU cc_start: 0.5533 (mm-30) cc_final: 0.5297 (tp30) REVERT: 0k 40 GLU cc_start: 0.5526 (tp30) cc_final: 0.5145 (tt0) REVERT: 0k 67 LYS cc_start: 0.6887 (tttt) cc_final: 0.6579 (ttmm) REVERT: 0k 68 ASP cc_start: 0.5542 (t0) cc_final: 0.5191 (t0) REVERT: 0k 84 ARG cc_start: 0.6759 (mtt-85) cc_final: 0.6279 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.6918 (mt-10) cc_final: 0.6210 (mm-30) REVERT: 0k 112 MET cc_start: 0.4287 (mmp) cc_final: 0.4087 (mtm) REVERT: 0k 140 GLU cc_start: 0.6968 (mm-30) cc_final: 0.6744 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7533 (tp30) cc_final: 0.7128 (mm-30) REVERT: 0k 146 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7750 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8176 (mm) cc_final: 0.7824 (mt) REVERT: 0k 170 SER cc_start: 0.8650 (m) cc_final: 0.8303 (t) REVERT: 0k 179 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7677 (mm-30) REVERT: 0k 196 ILE cc_start: 0.8887 (mt) cc_final: 0.8322 (tt) REVERT: 0k 209 LYS cc_start: 0.8487 (mmtt) cc_final: 0.8075 (mttm) REVERT: 0k 248 GLU cc_start: 0.6439 (tp30) cc_final: 0.3371 (tp30) REVERT: 0k 262 GLU cc_start: 0.6343 (tt0) cc_final: 0.6139 (tm-30) REVERT: 0k 266 GLU cc_start: 0.6207 (mm-30) cc_final: 0.5895 (mm-30) REVERT: 0l 40 GLU cc_start: 0.5342 (tp30) cc_final: 0.5012 (tt0) REVERT: 0l 67 LYS cc_start: 0.6862 (ttmm) cc_final: 0.6580 (ttmm) REVERT: 0l 83 GLN cc_start: 0.4526 (tp-100) cc_final: 0.4322 (tp-100) REVERT: 0l 84 ARG cc_start: 0.6697 (mtt-85) cc_final: 0.6225 (mtt-85) REVERT: 0l 112 MET cc_start: 0.4362 (mtm) cc_final: 0.3570 (ptp) REVERT: 0l 117 MET cc_start: 0.5399 (mtm) cc_final: 0.4626 (mtt) REVERT: 0l 135 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7468 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7543 (tp30) cc_final: 0.6958 (tp30) REVERT: 0l 146 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7565 (mm-30) REVERT: 0l 157 THR cc_start: 0.9056 (p) cc_final: 0.8670 (t) REVERT: 0l 168 GLN cc_start: 0.7798 (tp-100) cc_final: 0.7289 (tp40) REVERT: 0l 170 SER cc_start: 0.8371 (m) cc_final: 0.7967 (t) REVERT: 0l 172 LYS cc_start: 0.8251 (mmtt) cc_final: 0.7844 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7887 (t80) cc_final: 0.7539 (t80) REVERT: 0l 189 GLU cc_start: 0.7712 (pt0) cc_final: 0.7438 (mt-10) REVERT: 0l 200 LYS cc_start: 0.8871 (tttt) cc_final: 0.8643 (mmmt) REVERT: 0l 209 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8131 (mttp) REVERT: 0l 210 LEU cc_start: 0.8404 (mt) cc_final: 0.8162 (mt) REVERT: 0l 248 GLU cc_start: 0.6872 (tp30) cc_final: 0.6635 (tp30) REVERT: 0l 262 GLU cc_start: 0.6079 (tt0) cc_final: 0.5742 (tt0) REVERT: 0l 270 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6831 (tm-30) REVERT: 0l 279 LYS cc_start: 0.5233 (ptmm) cc_final: 0.4968 (ptmm) outliers start: 126 outliers final: 96 residues processed: 1111 average time/residue: 0.4133 time to fit residues: 679.8897 Evaluate side-chains 1142 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 1045 time to evaluate : 2.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 40 GLU Chi-restraints excluded: chain 0a residue 100 TYR Chi-restraints excluded: chain 0a residue 124 ASN 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 265 CYS Chi-restraints excluded: chain 0a residue 283 ASP Chi-restraints excluded: chain 0b residue 32 GLN Chi-restraints excluded: chain 0b residue 80 LEU Chi-restraints excluded: chain 0b residue 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0b residue 259 LYS Chi-restraints excluded: chain 0c residue 25 ILE Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 195 SER Chi-restraints excluded: chain 0c residue 249 GLN Chi-restraints excluded: chain 0c residue 265 CYS 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 126 MET Chi-restraints excluded: chain 0d residue 131 THR Chi-restraints excluded: chain 0d residue 141 LEU Chi-restraints excluded: chain 0d residue 265 CYS Chi-restraints excluded: chain 0d residue 283 ASP Chi-restraints excluded: chain 0e residue 25 ILE Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 283 ASP Chi-restraints excluded: chain 0f residue 25 ILE Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 47 THR Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 174 VAL Chi-restraints excluded: chain 0f residue 265 CYS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 100 TYR Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 141 LEU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0g residue 283 ASP Chi-restraints excluded: chain 0h residue 32 GLN Chi-restraints excluded: chain 0h residue 80 LEU Chi-restraints excluded: chain 0h residue 125 ASP Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 128 PHE Chi-restraints excluded: chain 0h residue 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0h residue 283 ASP Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 104 PHE Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET 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 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 40 GLU Chi-restraints excluded: chain 0j residue 100 TYR 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 283 ASP Chi-restraints excluded: chain 0k residue 125 ASP Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN 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 47 THR Chi-restraints excluded: chain 0l residue 104 PHE Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL 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=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 184 optimal weight: 0.6980 chunk 296 optimal weight: 0.2980 chunk 180 optimal weight: 0.8980 chunk 140 optimal weight: 0.5980 chunk 205 optimal weight: 0.3980 chunk 310 optimal weight: 0.9990 chunk 286 optimal weight: 0.9990 chunk 247 optimal weight: 0.4980 chunk 25 optimal weight: 0.9990 chunk 191 optimal weight: 0.1980 chunk 151 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 26 HIS 0a 124 ASN 0c 108 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 124 ASN ** 0d 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN 0l 108 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6091 moved from start: 0.6490 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= 0.270 Angle : 0.655 8.984 35952 Z= 0.349 Chirality : 0.047 0.225 3864 Planarity : 0.005 0.062 4704 Dihedral : 5.648 47.245 3468 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.58 % Favored : 95.35 % Rotamer: Outliers : 3.25 % Allowed : 25.25 % Favored : 71.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.15), residues: 3120 helix: 1.59 (0.13), residues: 1488 sheet: -2.25 (0.23), residues: 372 loop : -0.88 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP0e 23 HIS 0.004 0.001 HIS0i 26 PHE 0.039 0.002 PHE0e 104 TYR 0.033 0.002 TYR0g 66 ARG 0.009 0.001 ARG0d 281 ********************** 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 1111 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1019 time to evaluate : 3.480 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: 0a 10 ARG cc_start: 0.8401 (mtt180) cc_final: 0.8011 (mtt180) REVERT: 0a 18 GLN cc_start: 0.7382 (mm110) cc_final: 0.6914 (mp10) REVERT: 0a 40 GLU cc_start: 0.5776 (OUTLIER) cc_final: 0.5335 (tt0) REVERT: 0a 84 ARG cc_start: 0.6637 (mtt-85) cc_final: 0.6073 (mtt-85) REVERT: 0a 112 MET cc_start: 0.4734 (mmp) cc_final: 0.4232 (mtp) REVERT: 0a 117 MET cc_start: 0.5148 (mtp) cc_final: 0.3763 (mtt) REVERT: 0a 133 THR cc_start: 0.7345 (m) cc_final: 0.6937 (t) REVERT: 0a 146 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7901 (mm-30) REVERT: 0a 162 ARG cc_start: 0.7865 (mtt-85) cc_final: 0.7242 (mtt90) REVERT: 0a 170 SER cc_start: 0.8372 (m) cc_final: 0.7962 (t) REVERT: 0a 209 LYS cc_start: 0.8436 (mmtt) cc_final: 0.8106 (mmtp) REVERT: 0a 220 GLU cc_start: 0.8230 (tt0) cc_final: 0.7993 (tt0) REVERT: 0a 228 LYS cc_start: 0.7441 (mmtm) cc_final: 0.6997 (mmtm) REVERT: 0a 248 GLU cc_start: 0.5715 (mm-30) cc_final: 0.5453 (mm-30) REVERT: 0b 14 GLU cc_start: 0.7961 (mm-30) cc_final: 0.7495 (mm-30) REVERT: 0b 18 GLN cc_start: 0.7327 (mm-40) cc_final: 0.6855 (mp10) REVERT: 0b 67 LYS cc_start: 0.6523 (tttt) cc_final: 0.6192 (ttmm) REVERT: 0b 104 PHE cc_start: 0.3059 (m-10) cc_final: 0.2827 (m-80) REVERT: 0b 140 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6711 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7478 (tp30) cc_final: 0.6625 (tp30) REVERT: 0b 146 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7750 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8657 (m-40) cc_final: 0.8141 (t0) REVERT: 0b 168 GLN cc_start: 0.7485 (tp-100) cc_final: 0.7163 (tp40) REVERT: 0b 170 SER cc_start: 0.8501 (m) cc_final: 0.7930 (p) REVERT: 0b 172 LYS cc_start: 0.8220 (mmtt) cc_final: 0.7799 (mmmm) REVERT: 0b 196 ILE cc_start: 0.8937 (mt) cc_final: 0.8392 (tt) REVERT: 0b 209 LYS cc_start: 0.8477 (mmtt) cc_final: 0.8096 (mttm) REVERT: 0b 270 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6909 (mt-10) REVERT: 0c 40 GLU cc_start: 0.5328 (tp30) cc_final: 0.4933 (tt0) REVERT: 0c 42 GLU cc_start: 0.5554 (mt-10) cc_final: 0.5252 (mt-10) REVERT: 0c 67 LYS cc_start: 0.6794 (ttmm) cc_final: 0.6489 (ttmm) REVERT: 0c 68 ASP cc_start: 0.5344 (t0) cc_final: 0.4995 (t0) REVERT: 0c 117 MET cc_start: 0.5500 (mtm) cc_final: 0.5135 (mtt) REVERT: 0c 135 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7456 (tm-30) REVERT: 0c 146 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7556 (mm-30) REVERT: 0c 153 ASN cc_start: 0.8613 (t0) cc_final: 0.8213 (t0) REVERT: 0c 157 THR cc_start: 0.9033 (p) cc_final: 0.8654 (t) REVERT: 0c 168 GLN cc_start: 0.7759 (tp-100) cc_final: 0.7201 (tp40) REVERT: 0c 170 SER cc_start: 0.8400 (m) cc_final: 0.7997 (t) REVERT: 0c 172 LYS cc_start: 0.8298 (mmmm) cc_final: 0.7997 (mmmm) REVERT: 0c 175 TYR cc_start: 0.7868 (t80) cc_final: 0.7514 (t80) REVERT: 0c 191 LEU cc_start: 0.8573 (tp) cc_final: 0.8241 (mt) REVERT: 0c 209 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8147 (mttp) REVERT: 0c 262 GLU cc_start: 0.6035 (tt0) cc_final: 0.5699 (tt0) REVERT: 0c 266 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6780 (mm-30) REVERT: 0d 18 GLN cc_start: 0.7176 (mp10) cc_final: 0.6898 (mp10) REVERT: 0d 40 GLU cc_start: 0.5579 (tp30) cc_final: 0.4965 (tt0) REVERT: 0d 42 GLU cc_start: 0.5857 (mt-10) cc_final: 0.5478 (mt-10) REVERT: 0d 112 MET cc_start: 0.4674 (mmp) cc_final: 0.4209 (mtp) REVERT: 0d 117 MET cc_start: 0.5093 (mtp) cc_final: 0.3973 (mtt) REVERT: 0d 133 THR cc_start: 0.7354 (m) cc_final: 0.6949 (t) REVERT: 0d 146 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7891 (mm-30) REVERT: 0d 170 SER cc_start: 0.8317 (m) cc_final: 0.7949 (t) REVERT: 0d 209 LYS cc_start: 0.8435 (mmtt) cc_final: 0.8105 (mmtp) REVERT: 0d 220 GLU cc_start: 0.8264 (tt0) cc_final: 0.8023 (tt0) REVERT: 0d 248 GLU cc_start: 0.6542 (mm-30) cc_final: 0.3352 (mm-30) REVERT: 0d 279 LYS cc_start: 0.5700 (pttt) cc_final: 0.5366 (pttt) REVERT: 0e 16 GLN cc_start: 0.7979 (mm110) cc_final: 0.7746 (mm-40) REVERT: 0e 103 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6677 (mm-30) REVERT: 0e 140 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6789 (mm-30) REVERT: 0e 143 GLU cc_start: 0.7503 (tp30) cc_final: 0.6623 (tp30) REVERT: 0e 146 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7518 (mm-30) REVERT: 0e 160 LEU cc_start: 0.8160 (mm) cc_final: 0.7822 (mt) REVERT: 0e 170 SER cc_start: 0.8554 (m) cc_final: 0.7934 (p) REVERT: 0e 209 LYS cc_start: 0.8386 (mmtt) cc_final: 0.7752 (mttm) REVERT: 0e 275 ASN cc_start: 0.6780 (m-40) cc_final: 0.6522 (t0) REVERT: 0f 40 GLU cc_start: 0.5223 (tp30) cc_final: 0.5009 (tt0) REVERT: 0f 42 GLU cc_start: 0.5851 (mt-10) cc_final: 0.5575 (mt-10) REVERT: 0f 67 LYS cc_start: 0.6940 (ttmm) cc_final: 0.6723 (ttmm) REVERT: 0f 83 GLN cc_start: 0.5468 (tp-100) cc_final: 0.5252 (pm20) REVERT: 0f 112 MET cc_start: 0.4577 (mtm) cc_final: 0.3821 (ptp) REVERT: 0f 117 MET cc_start: 0.5744 (OUTLIER) cc_final: 0.4921 (mtt) REVERT: 0f 135 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7404 (tm-30) REVERT: 0f 140 GLU cc_start: 0.7009 (mm-30) cc_final: 0.6795 (mm-30) REVERT: 0f 143 GLU cc_start: 0.7518 (tp30) cc_final: 0.6911 (tp30) REVERT: 0f 146 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7608 (mm-30) REVERT: 0f 157 THR cc_start: 0.9028 (p) cc_final: 0.8648 (t) REVERT: 0f 168 GLN cc_start: 0.7819 (tp-100) cc_final: 0.7234 (tp40) REVERT: 0f 170 SER cc_start: 0.8391 (m) cc_final: 0.7991 (t) REVERT: 0f 172 LYS cc_start: 0.8303 (mmmm) cc_final: 0.7995 (mmmm) REVERT: 0f 175 TYR cc_start: 0.7872 (t80) cc_final: 0.7533 (t80) REVERT: 0f 191 LEU cc_start: 0.8539 (tp) cc_final: 0.8200 (mt) REVERT: 0f 200 LYS cc_start: 0.8867 (tttt) cc_final: 0.8636 (mmmt) REVERT: 0f 205 TYR cc_start: 0.8048 (t80) cc_final: 0.7618 (t80) REVERT: 0f 209 LYS cc_start: 0.8547 (mmtt) cc_final: 0.8132 (mttp) REVERT: 0f 210 LEU cc_start: 0.8434 (mt) cc_final: 0.8202 (mt) REVERT: 0f 262 GLU cc_start: 0.6014 (tt0) cc_final: 0.5692 (tt0) REVERT: 0f 266 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6776 (mm-30) REVERT: 0g 10 ARG cc_start: 0.8382 (mtt180) cc_final: 0.7964 (mtt-85) REVERT: 0g 18 GLN cc_start: 0.7214 (mp10) cc_final: 0.6959 (mp10) REVERT: 0g 22 ARG cc_start: 0.7263 (mtp85) cc_final: 0.6974 (mtm-85) REVERT: 0g 40 GLU cc_start: 0.5517 (tp30) cc_final: 0.4942 (tt0) REVERT: 0g 54 GLU cc_start: 0.6799 (mm-30) cc_final: 0.6571 (tp30) REVERT: 0g 84 ARG cc_start: 0.6906 (mtt-85) cc_final: 0.6212 (mtt-85) REVERT: 0g 112 MET cc_start: 0.4828 (mmp) cc_final: 0.4395 (mtp) REVERT: 0g 117 MET cc_start: 0.5140 (mtp) cc_final: 0.3880 (mtt) REVERT: 0g 126 MET cc_start: 0.8269 (mtm) cc_final: 0.7672 (mpp) REVERT: 0g 133 THR cc_start: 0.7334 (m) cc_final: 0.6923 (t) REVERT: 0g 140 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7369 (mm-30) REVERT: 0g 143 GLU cc_start: 0.7928 (tt0) cc_final: 0.7371 (mm-30) REVERT: 0g 146 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7849 (mm-30) REVERT: 0g 170 SER cc_start: 0.8414 (m) cc_final: 0.8002 (t) REVERT: 0g 179 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7383 (mm-30) REVERT: 0g 209 LYS cc_start: 0.8495 (mmtt) cc_final: 0.8169 (mmtp) REVERT: 0g 220 GLU cc_start: 0.8242 (tt0) cc_final: 0.8018 (tt0) REVERT: 0g 282 TYR cc_start: 0.6406 (p90) cc_final: 0.6026 (p90) REVERT: 0h 40 GLU cc_start: 0.5590 (tp30) cc_final: 0.4959 (tt0) REVERT: 0h 67 LYS cc_start: 0.6516 (tttt) cc_final: 0.6237 (ttmm) REVERT: 0h 84 ARG cc_start: 0.6755 (mtt-85) cc_final: 0.6226 (mtt-85) REVERT: 0h 104 PHE cc_start: 0.2712 (m-10) cc_final: 0.2336 (m-80) REVERT: 0h 117 MET cc_start: 0.5908 (mtt) cc_final: 0.5533 (mtt) REVERT: 0h 140 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6758 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7554 (tp30) cc_final: 0.7252 (mm-30) REVERT: 0h 146 GLU cc_start: 0.8241 (mm-30) cc_final: 0.7741 (mm-30) REVERT: 0h 160 LEU cc_start: 0.8185 (mm) cc_final: 0.7846 (mt) REVERT: 0h 170 SER cc_start: 0.8583 (m) cc_final: 0.7950 (p) REVERT: 0h 196 ILE cc_start: 0.8891 (mt) cc_final: 0.8330 (tt) REVERT: 0h 209 LYS cc_start: 0.8411 (mmtt) cc_final: 0.7799 (mttm) REVERT: 0h 262 GLU cc_start: 0.6223 (tt0) cc_final: 0.5975 (tm-30) REVERT: 0h 270 GLU cc_start: 0.7388 (mt-10) cc_final: 0.7050 (mt-10) REVERT: 0i 40 GLU cc_start: 0.5279 (tp30) cc_final: 0.4930 (tt0) REVERT: 0i 42 GLU cc_start: 0.5808 (mt-10) cc_final: 0.5557 (mt-10) REVERT: 0i 67 LYS cc_start: 0.6689 (ttmm) cc_final: 0.6436 (ttmm) REVERT: 0i 84 ARG cc_start: 0.6413 (mtt-85) cc_final: 0.5866 (mtt-85) REVERT: 0i 112 MET cc_start: 0.4516 (mtm) cc_final: 0.3688 (ptp) REVERT: 0i 117 MET cc_start: 0.5525 (mtm) cc_final: 0.4741 (mtt) REVERT: 0i 135 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7394 (tm-30) REVERT: 0i 143 GLU cc_start: 0.7490 (tp30) cc_final: 0.6934 (tp30) REVERT: 0i 146 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7599 (mm-30) REVERT: 0i 157 THR cc_start: 0.9047 (p) cc_final: 0.8653 (t) REVERT: 0i 168 GLN cc_start: 0.7753 (tp-100) cc_final: 0.7193 (tp40) REVERT: 0i 170 SER cc_start: 0.8396 (m) cc_final: 0.7992 (t) REVERT: 0i 172 LYS cc_start: 0.8304 (mmmm) cc_final: 0.8001 (mmmm) REVERT: 0i 175 TYR cc_start: 0.7867 (t80) cc_final: 0.7551 (t80) REVERT: 0i 191 LEU cc_start: 0.8670 (tp) cc_final: 0.8322 (mt) REVERT: 0i 200 LYS cc_start: 0.8727 (tptt) cc_final: 0.8480 (mmmt) REVERT: 0i 205 TYR cc_start: 0.8039 (t80) cc_final: 0.7636 (t80) REVERT: 0i 209 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8133 (mttp) REVERT: 0i 210 LEU cc_start: 0.8432 (mt) cc_final: 0.8205 (mt) REVERT: 0i 248 GLU cc_start: 0.7186 (tp30) cc_final: 0.6948 (tp30) REVERT: 0i 262 GLU cc_start: 0.6060 (tt0) cc_final: 0.5721 (tt0) REVERT: 0i 266 GLU cc_start: 0.7023 (mm-30) cc_final: 0.6774 (mm-30) REVERT: 0j 10 ARG cc_start: 0.8399 (mtt180) cc_final: 0.7968 (mtt-85) REVERT: 0j 18 GLN cc_start: 0.7252 (mp10) cc_final: 0.6877 (mp10) REVERT: 0j 40 GLU cc_start: 0.5624 (OUTLIER) cc_final: 0.5268 (tt0) REVERT: 0j 84 ARG cc_start: 0.6616 (mtt-85) cc_final: 0.6054 (mtt-85) REVERT: 0j 112 MET cc_start: 0.4821 (mmp) cc_final: 0.4326 (mtp) REVERT: 0j 117 MET cc_start: 0.5119 (mtp) cc_final: 0.4005 (mtt) REVERT: 0j 126 MET cc_start: 0.8264 (mtm) cc_final: 0.7698 (mpp) REVERT: 0j 133 THR cc_start: 0.7311 (m) cc_final: 0.6900 (t) REVERT: 0j 140 GLU cc_start: 0.7053 (mm-30) cc_final: 0.6797 (mm-30) REVERT: 0j 146 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7867 (mm-30) REVERT: 0j 169 LEU cc_start: 0.7804 (tp) cc_final: 0.7563 (tt) REVERT: 0j 170 SER cc_start: 0.8390 (m) cc_final: 0.8006 (t) REVERT: 0j 209 LYS cc_start: 0.8441 (mmtt) cc_final: 0.8104 (mmtp) REVERT: 0j 220 GLU cc_start: 0.8237 (tt0) cc_final: 0.8002 (tt0) REVERT: 0j 248 GLU cc_start: 0.5695 (mm-30) cc_final: 0.5094 (tp30) REVERT: 0j 282 TYR cc_start: 0.6413 (p90) cc_final: 0.6042 (p90) REVERT: 0k 14 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7495 (mm-30) REVERT: 0k 18 GLN cc_start: 0.7319 (mm-40) cc_final: 0.6855 (mp10) REVERT: 0k 42 GLU cc_start: 0.6279 (mm-30) cc_final: 0.6073 (mm-30) REVERT: 0k 67 LYS cc_start: 0.6750 (tttt) cc_final: 0.6403 (tttp) REVERT: 0k 68 ASP cc_start: 0.5529 (t0) cc_final: 0.5278 (t0) REVERT: 0k 84 ARG cc_start: 0.6766 (mtt-85) cc_final: 0.6293 (mtt-85) REVERT: 0k 103 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6580 (mm-30) REVERT: 0k 117 MET cc_start: 0.5806 (mtt) cc_final: 0.5377 (mtt) REVERT: 0k 140 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6722 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7518 (tp30) cc_final: 0.6746 (tp30) REVERT: 0k 146 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7744 (mm-30) REVERT: 0k 160 LEU cc_start: 0.8199 (mm) cc_final: 0.7871 (mt) REVERT: 0k 170 SER cc_start: 0.8664 (m) cc_final: 0.8316 (t) REVERT: 0k 209 LYS cc_start: 0.8465 (mmtt) cc_final: 0.8020 (mttm) REVERT: 0k 248 GLU cc_start: 0.5865 (tp30) cc_final: 0.5478 (mm-30) REVERT: 0k 282 TYR cc_start: 0.6197 (p90) cc_final: 0.5907 (p90) REVERT: 0l 40 GLU cc_start: 0.5328 (tp30) cc_final: 0.5005 (tt0) REVERT: 0l 67 LYS cc_start: 0.6917 (ttmm) cc_final: 0.6693 (ttmm) REVERT: 0l 83 GLN cc_start: 0.4517 (tp-100) cc_final: 0.4313 (tp-100) REVERT: 0l 84 ARG cc_start: 0.6670 (mtt-85) cc_final: 0.6221 (mtt-85) REVERT: 0l 112 MET cc_start: 0.4484 (mtm) cc_final: 0.3666 (ptp) REVERT: 0l 117 MET cc_start: 0.5474 (mtm) cc_final: 0.4720 (mtt) REVERT: 0l 135 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7439 (tm-30) REVERT: 0l 143 GLU cc_start: 0.7546 (tp30) cc_final: 0.6961 (tp30) REVERT: 0l 146 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7557 (mm-30) REVERT: 0l 153 ASN cc_start: 0.8606 (t0) cc_final: 0.8207 (t0) REVERT: 0l 157 THR cc_start: 0.9048 (p) cc_final: 0.8669 (t) REVERT: 0l 170 SER cc_start: 0.8367 (m) cc_final: 0.7952 (t) REVERT: 0l 172 LYS cc_start: 0.8249 (mmtt) cc_final: 0.7803 (mmmm) REVERT: 0l 175 TYR cc_start: 0.7882 (t80) cc_final: 0.7515 (t80) REVERT: 0l 189 GLU cc_start: 0.7688 (pt0) cc_final: 0.7447 (mt-10) REVERT: 0l 209 LYS cc_start: 0.8619 (mmtt) cc_final: 0.8216 (mttp) REVERT: 0l 210 LEU cc_start: 0.8436 (mt) cc_final: 0.8185 (mt) REVERT: 0l 248 GLU cc_start: 0.6905 (tp30) cc_final: 0.6699 (tp30) REVERT: 0l 262 GLU cc_start: 0.5878 (tt0) cc_final: 0.5651 (tt0) REVERT: 0l 270 GLU cc_start: 0.7236 (mt-10) cc_final: 0.6820 (tm-30) REVERT: 0l 279 LYS cc_start: 0.5362 (ptmm) cc_final: 0.5010 (ptmm) outliers start: 92 outliers final: 77 residues processed: 1067 average time/residue: 0.4438 time to fit residues: 697.2871 Evaluate side-chains 1098 residues out of total 2832 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 1018 time to evaluate : 3.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 40 GLU 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 141 LEU 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 125 ASP Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 128 PHE Chi-restraints excluded: chain 0b residue 133 THR Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 104 PHE Chi-restraints excluded: chain 0c residue 125 ASP Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 174 VAL Chi-restraints excluded: chain 0c residue 265 CYS Chi-restraints excluded: chain 0d residue 32 GLN 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 141 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 125 ASP Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 128 PHE Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0f residue 8 THR Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 80 LEU Chi-restraints excluded: chain 0f residue 104 PHE Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 125 ASP Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 174 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 141 LEU Chi-restraints excluded: chain 0g residue 265 CYS Chi-restraints excluded: chain 0h residue 32 GLN 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 131 THR Chi-restraints excluded: chain 0h residue 177 GLN Chi-restraints excluded: chain 0i residue 8 THR Chi-restraints excluded: chain 0i residue 32 GLN Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 80 LEU Chi-restraints excluded: chain 0i residue 104 PHE Chi-restraints excluded: chain 0i residue 125 ASP Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 174 VAL Chi-restraints excluded: chain 0i residue 265 CYS Chi-restraints excluded: chain 0j residue 32 GLN Chi-restraints excluded: chain 0j residue 40 GLU Chi-restraints excluded: chain 0j residue 131 THR Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 128 PHE Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 177 GLN Chi-restraints excluded: chain 0k residue 265 CYS Chi-restraints excluded: chain 0l residue 8 THR Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 47 THR Chi-restraints excluded: chain 0l residue 104 PHE Chi-restraints excluded: chain 0l residue 125 ASP Chi-restraints excluded: chain 0l residue 126 MET Chi-restraints excluded: chain 0l residue 174 VAL 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=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 312 random chunks: chunk 196 optimal weight: 0.9990 chunk 263 optimal weight: 0.3980 chunk 75 optimal weight: 0.9980 chunk 228 optimal weight: 0.4980 chunk 36 optimal weight: 0.5980 chunk 68 optimal weight: 0.7980 chunk 247 optimal weight: 0.7980 chunk 103 optimal weight: 0.0570 chunk 254 optimal weight: 0.6980 chunk 31 optimal weight: 0.3980 chunk 45 optimal weight: 1.9990 overall best weight: 0.3898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0c 108 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 59 GLN 0e 155 GLN ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 153 ASN 0l 108 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.115848 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 23)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.103890 restraints weight = 45562.824| |-----------------------------------------------------------------------------| r_work (start): 0.3348 rms_B_bonded: 2.42 r_work: 0.3203 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.3203 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7838 moved from start: 0.6535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.125 26532 Z= 0.342 Angle : 0.873 59.199 35952 Z= 0.502 Chirality : 0.047 0.287 3864 Planarity : 0.005 0.059 4704 Dihedral : 5.642 47.282 3468 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 14.74 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.65 % Favored : 95.29 % Rotamer: Outliers : 3.18 % Allowed : 25.39 % Favored : 71.43 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.15), residues: 3120 helix: 1.59 (0.13), residues: 1488 sheet: -2.25 (0.23), residues: 372 loop : -0.88 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP0b 23 HIS 0.004 0.001 HIS0i 26 PHE 0.038 0.002 PHE0e 104 TYR 0.047 0.002 TYR0d 282 ARG 0.007 0.001 ARG0d 281 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10542.19 seconds wall clock time: 191 minutes 49.32 seconds (11509.32 seconds total)