Starting phenix.real_space_refine on Sat Mar 7 00:03:58 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.56 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701.map" model { file = "/net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7k7k_22701/03_2026/7k7k_22701_neut.cif" } resolution = 3.56 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 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 196 5.16 5 C 22316 2.51 5 N 6104 2.21 5 O 7588 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 168 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 36204 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Restraints were copied for chains: B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X, Y, Z, a, b Time building chain proxies: 2.90, per 1000 atoms: 0.08 Number of scatterers: 36204 At special positions: 0 Unit cell: (127.75, 127.75, 231, 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 196 16.00 O 7588 8.00 N 6104 7.00 C 22316 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.93 Conformation dependent library (CDL) restraints added in 1.7 seconds 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9184 Finding SS restraints... Secondary structure from input PDB file: 224 helices and 0 sheets defined 73.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.96 Creating SS restraints... Processing helix chain 'A' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS A 38 " --> pdb=" O ASP A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP A 66 " --> pdb=" O ALA A 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER A 74 " --> pdb=" O ALA A 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR A 76 " --> pdb=" O LYS A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU A 83 " --> pdb=" O LYS A 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 109 Processing helix chain 'A' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS A 139 " --> pdb=" O LEU A 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA A 140 " --> pdb=" O GLN A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN A 147 " --> pdb=" O ALA A 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 144 through 147' Processing helix chain 'A' and resid 149 through 156 Processing helix chain 'A' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR A 166 " --> pdb=" O GLN A 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU A 167 " --> pdb=" O MET A 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN A 168 " --> pdb=" O SER A 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG A 174 " --> pdb=" O LEU A 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP A 176 " --> pdb=" O SER A 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER A 179 " --> pdb=" O SER A 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR A 182 " --> pdb=" O GLN A 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE A 185 " --> pdb=" O GLN A 181 " (cutoff:3.500A) Processing helix chain 'B' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS B 38 " --> pdb=" O ASP B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP B 66 " --> pdb=" O ALA B 62 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER B 74 " --> pdb=" O ALA B 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR B 76 " --> pdb=" O LYS B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU B 83 " --> pdb=" O LYS B 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS B 87 " --> pdb=" O LEU B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 104 through 109 Processing helix chain 'B' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS B 139 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA B 140 " --> pdb=" O GLN B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN B 147 " --> pdb=" O ALA B 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 144 through 147' Processing helix chain 'B' and resid 149 through 156 Processing helix chain 'B' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR B 166 " --> pdb=" O GLN B 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU B 167 " --> pdb=" O MET B 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN B 168 " --> pdb=" O SER B 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP B 176 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER B 179 " --> pdb=" O SER B 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR B 182 " --> pdb=" O GLN B 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE B 185 " --> pdb=" O GLN B 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS C 38 " --> pdb=" O ASP C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP C 66 " --> pdb=" O ALA C 62 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR C 76 " --> pdb=" O LYS C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU C 83 " --> pdb=" O LYS C 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS C 87 " --> pdb=" O LEU C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 Processing helix chain 'C' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS C 139 " --> pdb=" O LEU C 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA C 140 " --> pdb=" O GLN C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN C 147 " --> pdb=" O ALA C 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 144 through 147' Processing helix chain 'C' and resid 149 through 156 Processing helix chain 'C' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR C 166 " --> pdb=" O GLN C 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU C 167 " --> pdb=" O MET C 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN C 168 " --> pdb=" O SER C 164 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG C 174 " --> pdb=" O LEU C 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP C 176 " --> pdb=" O SER C 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER C 179 " --> pdb=" O SER C 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR C 182 " --> pdb=" O GLN C 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE C 185 " --> pdb=" O GLN C 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS D 38 " --> pdb=" O ASP D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP D 66 " --> pdb=" O ALA D 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER D 74 " --> pdb=" O ALA D 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR D 76 " --> pdb=" O LYS D 72 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU D 83 " --> pdb=" O LYS D 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS D 87 " --> pdb=" O LEU D 83 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 109 Processing helix chain 'D' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS D 139 " --> pdb=" O LEU D 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA D 140 " --> pdb=" O GLN D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN D 147 " --> pdb=" O ALA D 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 144 through 147' Processing helix chain 'D' and resid 149 through 156 Processing helix chain 'D' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR D 166 " --> pdb=" O GLN D 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN D 168 " --> pdb=" O SER D 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG D 174 " --> pdb=" O LEU D 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP D 176 " --> pdb=" O SER D 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER D 179 " --> pdb=" O SER D 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR D 182 " --> pdb=" O GLN D 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE D 185 " --> pdb=" O GLN D 181 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS E 38 " --> pdb=" O ASP E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP E 66 " --> pdb=" O ALA E 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER E 74 " --> pdb=" O ALA E 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR E 76 " --> pdb=" O LYS E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU E 83 " --> pdb=" O LYS E 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS E 87 " --> pdb=" O LEU E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 109 Processing helix chain 'E' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS E 139 " --> pdb=" O LEU E 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) Processing helix chain 'E' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN E 147 " --> pdb=" O ALA E 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 144 through 147' Processing helix chain 'E' and resid 149 through 156 Processing helix chain 'E' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR E 166 " --> pdb=" O GLN E 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU E 167 " --> pdb=" O MET E 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN E 168 " --> pdb=" O SER E 164 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG E 174 " --> pdb=" O LEU E 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP E 176 " --> pdb=" O SER E 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER E 179 " --> pdb=" O SER E 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR E 182 " --> pdb=" O GLN E 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE E 185 " --> pdb=" O GLN E 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS F 38 " --> pdb=" O ASP F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP F 66 " --> pdb=" O ALA F 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER F 74 " --> pdb=" O ALA F 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR F 76 " --> pdb=" O LYS F 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU F 83 " --> pdb=" O LYS F 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS F 87 " --> pdb=" O LEU F 83 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 109 Processing helix chain 'F' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS F 139 " --> pdb=" O LEU F 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA F 140 " --> pdb=" O GLN F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN F 147 " --> pdb=" O ALA F 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 144 through 147' Processing helix chain 'F' and resid 149 through 156 Processing helix chain 'F' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR F 166 " --> pdb=" O GLN F 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU F 167 " --> pdb=" O MET F 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN F 168 " --> pdb=" O SER F 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG F 174 " --> pdb=" O LEU F 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP F 176 " --> pdb=" O SER F 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER F 179 " --> pdb=" O SER F 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR F 182 " --> pdb=" O GLN F 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE F 185 " --> pdb=" O GLN F 181 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS G 38 " --> pdb=" O ASP G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP G 66 " --> pdb=" O ALA G 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER G 74 " --> pdb=" O ALA G 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR G 76 " --> pdb=" O LYS G 72 " (cutoff:3.500A) Processing helix chain 'G' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU G 83 " --> pdb=" O LYS G 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS G 87 " --> pdb=" O LEU G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 109 Processing helix chain 'G' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS G 139 " --> pdb=" O LEU G 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA G 140 " --> pdb=" O GLN G 136 " (cutoff:3.500A) Processing helix chain 'G' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN G 147 " --> pdb=" O ALA G 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 144 through 147' Processing helix chain 'G' and resid 149 through 156 Processing helix chain 'G' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR G 166 " --> pdb=" O GLN G 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU G 167 " --> pdb=" O MET G 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN G 168 " --> pdb=" O SER G 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG G 174 " --> pdb=" O LEU G 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP G 176 " --> pdb=" O SER G 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER G 179 " --> pdb=" O SER G 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR G 182 " --> pdb=" O GLN G 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE G 185 " --> pdb=" O GLN G 181 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS H 38 " --> pdb=" O ASP H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP H 66 " --> pdb=" O ALA H 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER H 74 " --> pdb=" O ALA H 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR H 76 " --> pdb=" O LYS H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU H 83 " --> pdb=" O LYS H 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS H 87 " --> pdb=" O LEU H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 104 through 109 Processing helix chain 'H' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS H 139 " --> pdb=" O LEU H 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA H 140 " --> pdb=" O GLN H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN H 147 " --> pdb=" O ALA H 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 144 through 147' Processing helix chain 'H' and resid 149 through 156 Processing helix chain 'H' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU H 167 " --> pdb=" O MET H 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN H 168 " --> pdb=" O SER H 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG H 174 " --> pdb=" O LEU H 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP H 176 " --> pdb=" O SER H 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER H 179 " --> pdb=" O SER H 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR H 182 " --> pdb=" O GLN H 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE H 185 " --> pdb=" O GLN H 181 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS I 38 " --> pdb=" O ASP I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP I 66 " --> pdb=" O ALA I 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER I 74 " --> pdb=" O ALA I 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR I 76 " --> pdb=" O LYS I 72 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU I 83 " --> pdb=" O LYS I 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS I 87 " --> pdb=" O LEU I 83 " (cutoff:3.500A) Processing helix chain 'I' and resid 104 through 109 Processing helix chain 'I' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS I 139 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA I 140 " --> pdb=" O GLN I 136 " (cutoff:3.500A) Processing helix chain 'I' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN I 147 " --> pdb=" O ALA I 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 144 through 147' Processing helix chain 'I' and resid 149 through 156 Processing helix chain 'I' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR I 166 " --> pdb=" O GLN I 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU I 167 " --> pdb=" O MET I 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN I 168 " --> pdb=" O SER I 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG I 174 " --> pdb=" O LEU I 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP I 176 " --> pdb=" O SER I 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER I 179 " --> pdb=" O SER I 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR I 182 " --> pdb=" O GLN I 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE I 185 " --> pdb=" O GLN I 181 " (cutoff:3.500A) Processing helix chain 'J' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS J 38 " --> pdb=" O ASP J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP J 66 " --> pdb=" O ALA J 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER J 74 " --> pdb=" O ALA J 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR J 76 " --> pdb=" O LYS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU J 83 " --> pdb=" O LYS J 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS J 87 " --> pdb=" O LEU J 83 " (cutoff:3.500A) Processing helix chain 'J' and resid 104 through 109 Processing helix chain 'J' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS J 139 " --> pdb=" O LEU J 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA J 140 " --> pdb=" O GLN J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN J 147 " --> pdb=" O ALA J 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 144 through 147' Processing helix chain 'J' and resid 149 through 156 Processing helix chain 'J' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR J 166 " --> pdb=" O GLN J 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU J 167 " --> pdb=" O MET J 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN J 168 " --> pdb=" O SER J 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG J 174 " --> pdb=" O LEU J 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP J 176 " --> pdb=" O SER J 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER J 179 " --> pdb=" O SER J 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR J 182 " --> pdb=" O GLN J 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE J 185 " --> pdb=" O GLN J 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS K 38 " --> pdb=" O ASP K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP K 66 " --> pdb=" O ALA K 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER K 74 " --> pdb=" O ALA K 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR K 76 " --> pdb=" O LYS K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU K 83 " --> pdb=" O LYS K 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS K 87 " --> pdb=" O LEU K 83 " (cutoff:3.500A) Processing helix chain 'K' and resid 104 through 109 Processing helix chain 'K' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS K 139 " --> pdb=" O LEU K 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA K 140 " --> pdb=" O GLN K 136 " (cutoff:3.500A) Processing helix chain 'K' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN K 147 " --> pdb=" O ALA K 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 144 through 147' Processing helix chain 'K' and resid 149 through 156 Processing helix chain 'K' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR K 166 " --> pdb=" O GLN K 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU K 167 " --> pdb=" O MET K 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN K 168 " --> pdb=" O SER K 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG K 174 " --> pdb=" O LEU K 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP K 176 " --> pdb=" O SER K 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER K 179 " --> pdb=" O SER K 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR K 182 " --> pdb=" O GLN K 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE K 185 " --> pdb=" O GLN K 181 " (cutoff:3.500A) Processing helix chain 'L' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS L 38 " --> pdb=" O ASP L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP L 66 " --> pdb=" O ALA L 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER L 74 " --> pdb=" O ALA L 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR L 76 " --> pdb=" O LYS L 72 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU L 83 " --> pdb=" O LYS L 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 109 Processing helix chain 'L' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS L 139 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA L 140 " --> pdb=" O GLN L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN L 147 " --> pdb=" O ALA L 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 144 through 147' Processing helix chain 'L' and resid 149 through 156 Processing helix chain 'L' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR L 166 " --> pdb=" O GLN L 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU L 167 " --> pdb=" O MET L 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN L 168 " --> pdb=" O SER L 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG L 174 " --> pdb=" O LEU L 170 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP L 176 " --> pdb=" O SER L 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER L 179 " --> pdb=" O SER L 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR L 182 " --> pdb=" O GLN L 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE L 185 " --> pdb=" O GLN L 181 " (cutoff:3.500A) Processing helix chain 'M' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS M 38 " --> pdb=" O ASP M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP M 66 " --> pdb=" O ALA M 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER M 74 " --> pdb=" O ALA M 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR M 76 " --> pdb=" O LYS M 72 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU M 83 " --> pdb=" O LYS M 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS M 87 " --> pdb=" O LEU M 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 104 through 109 Processing helix chain 'M' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS M 139 " --> pdb=" O LEU M 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA M 140 " --> pdb=" O GLN M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN M 147 " --> pdb=" O ALA M 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 144 through 147' Processing helix chain 'M' and resid 149 through 156 Processing helix chain 'M' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR M 166 " --> pdb=" O GLN M 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU M 167 " --> pdb=" O MET M 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN M 168 " --> pdb=" O SER M 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG M 174 " --> pdb=" O LEU M 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP M 176 " --> pdb=" O SER M 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER M 179 " --> pdb=" O SER M 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR M 182 " --> pdb=" O GLN M 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE M 185 " --> pdb=" O GLN M 181 " (cutoff:3.500A) Processing helix chain 'N' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS N 38 " --> pdb=" O ASP N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP N 66 " --> pdb=" O ALA N 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER N 74 " --> pdb=" O ALA N 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR N 76 " --> pdb=" O LYS N 72 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU N 83 " --> pdb=" O LYS N 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS N 87 " --> pdb=" O LEU N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 104 through 109 Processing helix chain 'N' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS N 139 " --> pdb=" O LEU N 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA N 140 " --> pdb=" O GLN N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN N 147 " --> pdb=" O ALA N 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 144 through 147' Processing helix chain 'N' and resid 149 through 156 Processing helix chain 'N' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR N 166 " --> pdb=" O GLN N 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU N 167 " --> pdb=" O MET N 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN N 168 " --> pdb=" O SER N 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG N 174 " --> pdb=" O LEU N 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP N 176 " --> pdb=" O SER N 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER N 179 " --> pdb=" O SER N 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR N 182 " --> pdb=" O GLN N 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE N 185 " --> pdb=" O GLN N 181 " (cutoff:3.500A) Processing helix chain 'O' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS O 38 " --> pdb=" O ASP O 34 " (cutoff:3.500A) Processing helix chain 'O' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP O 66 " --> pdb=" O ALA O 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER O 74 " --> pdb=" O ALA O 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR O 76 " --> pdb=" O LYS O 72 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU O 83 " --> pdb=" O LYS O 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS O 87 " --> pdb=" O LEU O 83 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 109 Processing helix chain 'O' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS O 139 " --> pdb=" O LEU O 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA O 140 " --> pdb=" O GLN O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN O 147 " --> pdb=" O ALA O 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 144 through 147' Processing helix chain 'O' and resid 149 through 156 Processing helix chain 'O' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR O 166 " --> pdb=" O GLN O 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU O 167 " --> pdb=" O MET O 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN O 168 " --> pdb=" O SER O 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG O 174 " --> pdb=" O LEU O 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP O 176 " --> pdb=" O SER O 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER O 179 " --> pdb=" O SER O 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR O 182 " --> pdb=" O GLN O 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE O 185 " --> pdb=" O GLN O 181 " (cutoff:3.500A) Processing helix chain 'P' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS P 38 " --> pdb=" O ASP P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP P 66 " --> pdb=" O ALA P 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR P 76 " --> pdb=" O LYS P 72 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU P 83 " --> pdb=" O LYS P 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS P 87 " --> pdb=" O LEU P 83 " (cutoff:3.500A) Processing helix chain 'P' and resid 104 through 109 Processing helix chain 'P' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS P 139 " --> pdb=" O LEU P 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA P 140 " --> pdb=" O GLN P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN P 147 " --> pdb=" O ALA P 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 144 through 147' Processing helix chain 'P' and resid 149 through 156 Processing helix chain 'P' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR P 166 " --> pdb=" O GLN P 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU P 167 " --> pdb=" O MET P 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN P 168 " --> pdb=" O SER P 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG P 174 " --> pdb=" O LEU P 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP P 176 " --> pdb=" O SER P 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER P 179 " --> pdb=" O SER P 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR P 182 " --> pdb=" O GLN P 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE P 185 " --> pdb=" O GLN P 181 " (cutoff:3.500A) Processing helix chain 'Q' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS Q 38 " --> pdb=" O ASP Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP Q 66 " --> pdb=" O ALA Q 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER Q 74 " --> pdb=" O ALA Q 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR Q 76 " --> pdb=" O LYS Q 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU Q 83 " --> pdb=" O LYS Q 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Q 87 " --> pdb=" O LEU Q 83 " (cutoff:3.500A) Processing helix chain 'Q' and resid 104 through 109 Processing helix chain 'Q' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Q 139 " --> pdb=" O LEU Q 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA Q 140 " --> pdb=" O GLN Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Q 147 " --> pdb=" O ALA Q 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 144 through 147' Processing helix chain 'Q' and resid 149 through 156 Processing helix chain 'Q' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR Q 166 " --> pdb=" O GLN Q 162 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LEU Q 167 " --> pdb=" O MET Q 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Q 168 " --> pdb=" O SER Q 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Q 174 " --> pdb=" O LEU Q 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP Q 176 " --> pdb=" O SER Q 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Q 179 " --> pdb=" O SER Q 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR Q 182 " --> pdb=" O GLN Q 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Q 185 " --> pdb=" O GLN Q 181 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS R 38 " --> pdb=" O ASP R 34 " (cutoff:3.500A) Processing helix chain 'R' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP R 66 " --> pdb=" O ALA R 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER R 74 " --> pdb=" O ALA R 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR R 76 " --> pdb=" O LYS R 72 " (cutoff:3.500A) Processing helix chain 'R' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU R 83 " --> pdb=" O LYS R 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS R 87 " --> pdb=" O LEU R 83 " (cutoff:3.500A) Processing helix chain 'R' and resid 104 through 109 Processing helix chain 'R' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS R 139 " --> pdb=" O LEU R 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA R 140 " --> pdb=" O GLN R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN R 147 " --> pdb=" O ALA R 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 144 through 147' Processing helix chain 'R' and resid 149 through 156 Processing helix chain 'R' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU R 167 " --> pdb=" O MET R 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN R 168 " --> pdb=" O SER R 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG R 174 " --> pdb=" O LEU R 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP R 176 " --> pdb=" O SER R 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER R 179 " --> pdb=" O SER R 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR R 182 " --> pdb=" O GLN R 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE R 185 " --> pdb=" O GLN R 181 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP S 66 " --> pdb=" O ALA S 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER S 74 " --> pdb=" O ALA S 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR S 76 " --> pdb=" O LYS S 72 " (cutoff:3.500A) Processing helix chain 'S' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU S 83 " --> pdb=" O LYS S 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS S 87 " --> pdb=" O LEU S 83 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 109 Processing helix chain 'S' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS S 139 " --> pdb=" O LEU S 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA S 140 " --> pdb=" O GLN S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN S 147 " --> pdb=" O ALA S 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 144 through 147' Processing helix chain 'S' and resid 149 through 156 Processing helix chain 'S' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR S 166 " --> pdb=" O GLN S 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU S 167 " --> pdb=" O MET S 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN S 168 " --> pdb=" O SER S 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG S 174 " --> pdb=" O LEU S 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP S 176 " --> pdb=" O SER S 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER S 179 " --> pdb=" O SER S 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR S 182 " --> pdb=" O GLN S 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE S 185 " --> pdb=" O GLN S 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS T 38 " --> pdb=" O ASP T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP T 66 " --> pdb=" O ALA T 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER T 74 " --> pdb=" O ALA T 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR T 76 " --> pdb=" O LYS T 72 " (cutoff:3.500A) Processing helix chain 'T' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU T 83 " --> pdb=" O LYS T 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS T 87 " --> pdb=" O LEU T 83 " (cutoff:3.500A) Processing helix chain 'T' and resid 104 through 109 Processing helix chain 'T' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS T 139 " --> pdb=" O LEU T 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA T 140 " --> pdb=" O GLN T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN T 147 " --> pdb=" O ALA T 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 144 through 147' Processing helix chain 'T' and resid 149 through 156 Processing helix chain 'T' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR T 166 " --> pdb=" O GLN T 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU T 167 " --> pdb=" O MET T 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN T 168 " --> pdb=" O SER T 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG T 174 " --> pdb=" O LEU T 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP T 176 " --> pdb=" O SER T 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER T 179 " --> pdb=" O SER T 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR T 182 " --> pdb=" O GLN T 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE T 185 " --> pdb=" O GLN T 181 " (cutoff:3.500A) Processing helix chain 'U' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS U 38 " --> pdb=" O ASP U 34 " (cutoff:3.500A) Processing helix chain 'U' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP U 66 " --> pdb=" O ALA U 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER U 74 " --> pdb=" O ALA U 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR U 76 " --> pdb=" O LYS U 72 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU U 83 " --> pdb=" O LYS U 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS U 87 " --> pdb=" O LEU U 83 " (cutoff:3.500A) Processing helix chain 'U' and resid 104 through 109 Processing helix chain 'U' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS U 139 " --> pdb=" O LEU U 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA U 140 " --> pdb=" O GLN U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN U 147 " --> pdb=" O ALA U 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 144 through 147' Processing helix chain 'U' and resid 149 through 156 Processing helix chain 'U' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR U 166 " --> pdb=" O GLN U 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU U 167 " --> pdb=" O MET U 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN U 168 " --> pdb=" O SER U 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG U 174 " --> pdb=" O LEU U 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP U 176 " --> pdb=" O SER U 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER U 179 " --> pdb=" O SER U 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR U 182 " --> pdb=" O GLN U 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE U 185 " --> pdb=" O GLN U 181 " (cutoff:3.500A) Processing helix chain 'V' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) Processing helix chain 'V' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP V 66 " --> pdb=" O ALA V 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER V 74 " --> pdb=" O ALA V 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR V 76 " --> pdb=" O LYS V 72 " (cutoff:3.500A) Processing helix chain 'V' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU V 83 " --> pdb=" O LYS V 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS V 87 " --> pdb=" O LEU V 83 " (cutoff:3.500A) Processing helix chain 'V' and resid 104 through 109 Processing helix chain 'V' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS V 139 " --> pdb=" O LEU V 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA V 140 " --> pdb=" O GLN V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN V 147 " --> pdb=" O ALA V 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 144 through 147' Processing helix chain 'V' and resid 149 through 156 Processing helix chain 'V' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR V 166 " --> pdb=" O GLN V 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU V 167 " --> pdb=" O MET V 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN V 168 " --> pdb=" O SER V 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP V 176 " --> pdb=" O SER V 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER V 179 " --> pdb=" O SER V 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR V 182 " --> pdb=" O GLN V 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE V 185 " --> pdb=" O GLN V 181 " (cutoff:3.500A) Processing helix chain 'W' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS W 38 " --> pdb=" O ASP W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP W 66 " --> pdb=" O ALA W 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER W 74 " --> pdb=" O ALA W 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR W 76 " --> pdb=" O LYS W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU W 83 " --> pdb=" O LYS W 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 104 through 109 Processing helix chain 'W' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS W 139 " --> pdb=" O LEU W 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA W 140 " --> pdb=" O GLN W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN W 147 " --> pdb=" O ALA W 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 144 through 147' Processing helix chain 'W' and resid 149 through 156 Processing helix chain 'W' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR W 166 " --> pdb=" O GLN W 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU W 167 " --> pdb=" O MET W 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG W 174 " --> pdb=" O LEU W 170 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP W 176 " --> pdb=" O SER W 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER W 179 " --> pdb=" O SER W 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR W 182 " --> pdb=" O GLN W 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE W 185 " --> pdb=" O GLN W 181 " (cutoff:3.500A) Processing helix chain 'X' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS X 38 " --> pdb=" O ASP X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP X 66 " --> pdb=" O ALA X 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER X 74 " --> pdb=" O ALA X 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR X 76 " --> pdb=" O LYS X 72 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU X 83 " --> pdb=" O LYS X 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS X 87 " --> pdb=" O LEU X 83 " (cutoff:3.500A) Processing helix chain 'X' and resid 104 through 109 Processing helix chain 'X' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS X 139 " --> pdb=" O LEU X 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA X 140 " --> pdb=" O GLN X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN X 147 " --> pdb=" O ALA X 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 144 through 147' Processing helix chain 'X' and resid 149 through 156 Processing helix chain 'X' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR X 166 " --> pdb=" O GLN X 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU X 167 " --> pdb=" O MET X 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN X 168 " --> pdb=" O SER X 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG X 174 " --> pdb=" O LEU X 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP X 176 " --> pdb=" O SER X 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER X 179 " --> pdb=" O SER X 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR X 182 " --> pdb=" O GLN X 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE X 185 " --> pdb=" O GLN X 181 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP Y 66 " --> pdb=" O ALA Y 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER Y 74 " --> pdb=" O ALA Y 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR Y 76 " --> pdb=" O LYS Y 72 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU Y 83 " --> pdb=" O LYS Y 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Y 87 " --> pdb=" O LEU Y 83 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 109 Processing helix chain 'Y' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Y 139 " --> pdb=" O LEU Y 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA Y 140 " --> pdb=" O GLN Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Y 147 " --> pdb=" O ALA Y 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 144 through 147' Processing helix chain 'Y' and resid 149 through 156 Processing helix chain 'Y' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR Y 166 " --> pdb=" O GLN Y 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU Y 167 " --> pdb=" O MET Y 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Y 168 " --> pdb=" O SER Y 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Y 174 " --> pdb=" O LEU Y 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP Y 176 " --> pdb=" O SER Y 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Y 179 " --> pdb=" O SER Y 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR Y 182 " --> pdb=" O GLN Y 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Y 185 " --> pdb=" O GLN Y 181 " (cutoff:3.500A) Processing helix chain 'Z' and resid 28 through 40 removed outlier: 3.944A pdb=" N LYS Z 38 " --> pdb=" O ASP Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP Z 66 " --> pdb=" O ALA Z 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER Z 74 " --> pdb=" O ALA Z 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR Z 76 " --> pdb=" O LYS Z 72 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU Z 83 " --> pdb=" O LYS Z 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Z 87 " --> pdb=" O LEU Z 83 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 109 Processing helix chain 'Z' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA Z 140 " --> pdb=" O GLN Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Z 147 " --> pdb=" O ALA Z 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 144 through 147' Processing helix chain 'Z' and resid 149 through 156 Processing helix chain 'Z' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR Z 166 " --> pdb=" O GLN Z 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU Z 167 " --> pdb=" O MET Z 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Z 168 " --> pdb=" O SER Z 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Z 174 " --> pdb=" O LEU Z 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP Z 176 " --> pdb=" O SER Z 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Z 179 " --> pdb=" O SER Z 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR Z 182 " --> pdb=" O GLN Z 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Z 185 " --> pdb=" O GLN Z 181 " (cutoff:3.500A) Processing helix chain 'a' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS a 38 " --> pdb=" O ASP a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP a 66 " --> pdb=" O ALA a 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER a 74 " --> pdb=" O ALA a 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR a 76 " --> pdb=" O LYS a 72 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU a 83 " --> pdb=" O LYS a 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS a 87 " --> pdb=" O LEU a 83 " (cutoff:3.500A) Processing helix chain 'a' and resid 104 through 109 Processing helix chain 'a' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS a 139 " --> pdb=" O LEU a 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA a 140 " --> pdb=" O GLN a 136 " (cutoff:3.500A) Processing helix chain 'a' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN a 147 " --> pdb=" O ALA a 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 144 through 147' Processing helix chain 'a' and resid 149 through 156 Processing helix chain 'a' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR a 166 " --> pdb=" O GLN a 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU a 167 " --> pdb=" O MET a 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN a 168 " --> pdb=" O SER a 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG a 174 " --> pdb=" O LEU a 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP a 176 " --> pdb=" O SER a 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER a 179 " --> pdb=" O SER a 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR a 182 " --> pdb=" O GLN a 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE a 185 " --> pdb=" O GLN a 181 " (cutoff:3.500A) Processing helix chain 'b' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS b 38 " --> pdb=" O ASP b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP b 66 " --> pdb=" O ALA b 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER b 74 " --> pdb=" O ALA b 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR b 76 " --> pdb=" O LYS b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 92 removed outlier: 3.543A pdb=" N LEU b 83 " --> pdb=" O LYS b 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS b 87 " --> pdb=" O LEU b 83 " (cutoff:3.500A) Processing helix chain 'b' and resid 104 through 109 Processing helix chain 'b' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS b 139 " --> pdb=" O LEU b 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA b 140 " --> pdb=" O GLN b 136 " (cutoff:3.500A) Processing helix chain 'b' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN b 147 " --> pdb=" O ALA b 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 144 through 147' Processing helix chain 'b' and resid 149 through 156 Processing helix chain 'b' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR b 166 " --> pdb=" O GLN b 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU b 167 " --> pdb=" O MET b 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN b 168 " --> pdb=" O SER b 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG b 174 " --> pdb=" O LEU b 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP b 176 " --> pdb=" O SER b 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER b 179 " --> pdb=" O SER b 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR b 182 " --> pdb=" O GLN b 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE b 185 " --> pdb=" O GLN b 181 " (cutoff:3.500A) 2156 hydrogen bonds defined for protein. 6468 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: 6.04 Time building geometry restraints manager: 4.01 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: 12241 1.34 - 1.45: 5336 1.45 - 1.57: 18515 1.57 - 1.69: 0 1.69 - 1.81: 392 Bond restraints: 36484 Sorted by residual: bond pdb=" CB GLN G 181 " pdb=" CG GLN G 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.14e+00 bond pdb=" CB GLN Q 181 " pdb=" CG GLN Q 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.12e+00 bond pdb=" CB GLN C 181 " pdb=" CG GLN C 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.10e+00 bond pdb=" CB GLN V 181 " pdb=" CG GLN V 181 " ideal model delta sigma weight residual 1.520 1.477 0.043 3.00e-02 1.11e+03 2.10e+00 bond pdb=" CB GLN W 181 " pdb=" CG GLN W 181 " ideal model delta sigma weight residual 1.520 1.477 0.043 3.00e-02 1.11e+03 2.09e+00 ... (remaining 36479 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.19: 42414 1.19 - 2.39: 5384 2.39 - 3.58: 995 3.58 - 4.78: 431 4.78 - 5.97: 56 Bond angle restraints: 49280 Sorted by residual: angle pdb=" C SER A 121 " pdb=" N GLY A 122 " pdb=" CA GLY A 122 " ideal model delta sigma weight residual 121.41 127.38 -5.97 1.96e+00 2.60e-01 9.28e+00 angle pdb=" C SER Y 121 " pdb=" N GLY Y 122 " pdb=" CA GLY Y 122 " ideal model delta sigma weight residual 121.41 127.37 -5.96 1.96e+00 2.60e-01 9.26e+00 angle pdb=" C SER V 121 " pdb=" N GLY V 122 " pdb=" CA GLY V 122 " ideal model delta sigma weight residual 121.41 127.36 -5.95 1.96e+00 2.60e-01 9.21e+00 angle pdb=" C SER B 121 " pdb=" N GLY B 122 " pdb=" CA GLY B 122 " ideal model delta sigma weight residual 121.41 127.35 -5.94 1.96e+00 2.60e-01 9.17e+00 angle pdb=" C SER O 121 " pdb=" N GLY O 122 " pdb=" CA GLY O 122 " ideal model delta sigma weight residual 121.41 127.34 -5.93 1.96e+00 2.60e-01 9.16e+00 ... (remaining 49275 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.08: 19399 16.08 - 32.16: 2693 32.16 - 48.23: 504 48.23 - 64.31: 56 64.31 - 80.39: 112 Dihedral angle restraints: 22764 sinusoidal: 8680 harmonic: 14084 Sorted by residual: dihedral pdb=" CA GLY L 122 " pdb=" C GLY L 122 " pdb=" N ILE L 123 " pdb=" CA ILE L 123 " ideal model delta harmonic sigma weight residual -180.00 -156.39 -23.61 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA GLY O 122 " pdb=" C GLY O 122 " pdb=" N ILE O 123 " pdb=" CA ILE O 123 " ideal model delta harmonic sigma weight residual -180.00 -156.40 -23.60 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA GLY I 122 " pdb=" C GLY I 122 " pdb=" N ILE I 123 " pdb=" CA ILE I 123 " ideal model delta harmonic sigma weight residual -180.00 -156.41 -23.59 0 5.00e+00 4.00e-02 2.23e+01 ... (remaining 22761 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 2534 0.031 - 0.061: 2186 0.061 - 0.092: 816 0.092 - 0.122: 316 0.122 - 0.153: 56 Chirality restraints: 5908 Sorted by residual: chirality pdb=" CA ILE U 120 " pdb=" N ILE U 120 " pdb=" C ILE U 120 " pdb=" CB ILE U 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.86e-01 chirality pdb=" CA ILE Q 120 " pdb=" N ILE Q 120 " pdb=" C ILE Q 120 " pdb=" CB ILE Q 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.85e-01 chirality pdb=" CA ILE W 120 " pdb=" N ILE W 120 " pdb=" C ILE W 120 " pdb=" CB ILE W 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.85e-01 ... (remaining 5905 not shown) Planarity restraints: 6468 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP B 113 " -0.038 5.00e-02 4.00e+02 5.77e-02 5.32e+00 pdb=" N PRO B 114 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO B 114 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO B 114 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP Z 113 " -0.038 5.00e-02 4.00e+02 5.75e-02 5.30e+00 pdb=" N PRO Z 114 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO Z 114 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO Z 114 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP P 113 " 0.038 5.00e-02 4.00e+02 5.75e-02 5.30e+00 pdb=" N PRO P 114 " -0.099 5.00e-02 4.00e+02 pdb=" CA PRO P 114 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO P 114 " 0.033 5.00e-02 4.00e+02 ... (remaining 6465 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.44: 203 2.44 - 3.06: 21689 3.06 - 3.67: 53868 3.67 - 4.29: 77477 4.29 - 4.90: 124112 Nonbonded interactions: 277349 Sorted by model distance: nonbonded pdb=" CD LYS E 72 " pdb=" O LEU X 24 " model vdw 1.827 3.440 nonbonded pdb=" O LEU A 24 " pdb=" CD LYS F 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU E 24 " pdb=" CD LYS J 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU H 24 " pdb=" CD LYS M 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU Q 24 " pdb=" CD LYS V 72 " model vdw 1.828 3.440 ... (remaining 277344 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.13 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.090 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.410 Check model and map are aligned: 0.100 Set scattering table: 0.100 Process input model: 25.520 Find NCS groups from input model: 0.430 Set up NCS constraints: 0.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 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 : 0.009 0.051 36484 Z= 0.423 Angle : 0.920 5.971 49280 Z= 0.521 Chirality : 0.049 0.153 5908 Planarity : 0.006 0.058 6468 Dihedral : 15.869 80.388 13580 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.69 % Favored : 92.31 % Rotamer: Outliers : 1.39 % Allowed : 8.53 % Favored : 90.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -6.33 (0.08), residues: 4732 helix: -4.26 (0.04), residues: 3444 sheet: None (None), residues: 0 loop : -3.17 (0.15), residues: 1288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG N 115 TYR 0.006 0.002 TYR H 110 PHE 0.006 0.002 PHE U 49 Details of bonding type rmsd covalent geometry : bond 0.00900 (36484) covalent geometry : angle 0.92037 (49280) hydrogen bonds : bond 0.33983 ( 2156) hydrogen bonds : angle 10.18350 ( 6468) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2482 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 2426 time to evaluate : 1.303 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: A 33 ILE cc_start: 0.9203 (mt) cc_final: 0.8620 (mt) REVERT: A 37 ASN cc_start: 0.9291 (m-40) cc_final: 0.8379 (m110) REVERT: A 48 MET cc_start: 0.8706 (tmm) cc_final: 0.8395 (tmm) REVERT: A 52 MET cc_start: 0.8989 (mtp) cc_final: 0.8656 (ttm) REVERT: A 53 TYR cc_start: 0.9341 (t80) cc_final: 0.9106 (t80) REVERT: A 82 ASN cc_start: 0.8515 (m-40) cc_final: 0.7894 (m-40) REVERT: A 112 ASN cc_start: 0.8673 (m-40) cc_final: 0.8364 (p0) REVERT: A 147 ASN cc_start: 0.9016 (m-40) cc_final: 0.8784 (m-40) REVERT: A 162 GLN cc_start: 0.8427 (tm-30) cc_final: 0.7564 (mp10) REVERT: A 168 ASN cc_start: 0.8813 (t0) cc_final: 0.8494 (t0) REVERT: A 183 ARG cc_start: 0.8994 (mtm-85) cc_final: 0.8509 (mtp180) REVERT: A 189 SER cc_start: 0.8542 (p) cc_final: 0.8294 (m) REVERT: B 43 GLN cc_start: 0.9108 (mm-40) cc_final: 0.8671 (mm-40) REVERT: B 75 THR cc_start: 0.9239 (OUTLIER) cc_final: 0.9001 (p) REVERT: B 76 THR cc_start: 0.8790 (p) cc_final: 0.8187 (p) REVERT: B 78 GLN cc_start: 0.8547 (pt0) cc_final: 0.8162 (pt0) REVERT: B 79 LYS cc_start: 0.9333 (tttp) cc_final: 0.9080 (ttpp) REVERT: B 82 ASN cc_start: 0.8949 (m-40) cc_final: 0.8495 (m110) REVERT: B 90 ASP cc_start: 0.8183 (m-30) cc_final: 0.7852 (m-30) REVERT: B 157 GLN cc_start: 0.9161 (tp-100) cc_final: 0.8512 (tp40) REVERT: B 158 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8738 (tp) REVERT: B 162 GLN cc_start: 0.8349 (tm-30) cc_final: 0.7358 (mp10) REVERT: B 174 ARG cc_start: 0.8759 (ttt180) cc_final: 0.8539 (ttp-170) REVERT: B 182 TYR cc_start: 0.9192 (t80) cc_final: 0.8705 (t80) REVERT: C 48 MET cc_start: 0.8460 (tmm) cc_final: 0.8136 (tmm) REVERT: C 82 ASN cc_start: 0.8695 (m-40) cc_final: 0.8473 (m110) REVERT: C 92 GLN cc_start: 0.7867 (tt0) cc_final: 0.6669 (tm-30) REVERT: C 113 ASP cc_start: 0.7160 (m-30) cc_final: 0.6036 (m-30) REVERT: C 135 LEU cc_start: 0.8202 (mt) cc_final: 0.7915 (mm) REVERT: C 162 GLN cc_start: 0.8856 (tm-30) cc_final: 0.8625 (tt0) REVERT: C 189 SER cc_start: 0.8610 (p) cc_final: 0.8281 (m) REVERT: D 46 ILE cc_start: 0.9189 (mt) cc_final: 0.8867 (mt) REVERT: D 53 TYR cc_start: 0.9335 (t80) cc_final: 0.8524 (t80) REVERT: D 57 SER cc_start: 0.9347 (t) cc_final: 0.9087 (p) REVERT: D 73 GLU cc_start: 0.8478 (tt0) cc_final: 0.8148 (tt0) REVERT: D 82 ASN cc_start: 0.9040 (m-40) cc_final: 0.8838 (m-40) REVERT: D 87 LYS cc_start: 0.8845 (mmtt) cc_final: 0.8575 (mmmt) REVERT: D 90 ASP cc_start: 0.8420 (m-30) cc_final: 0.8193 (m-30) REVERT: D 92 GLN cc_start: 0.8266 (tt0) cc_final: 0.7431 (tm-30) REVERT: D 113 ASP cc_start: 0.8200 (m-30) cc_final: 0.7679 (m-30) REVERT: D 142 ILE cc_start: 0.9228 (tt) cc_final: 0.8966 (tt) REVERT: D 157 GLN cc_start: 0.9320 (tp-100) cc_final: 0.8971 (tp40) REVERT: D 159 GLU cc_start: 0.7653 (pt0) cc_final: 0.7165 (pt0) REVERT: E 51 TYR cc_start: 0.8845 (t80) cc_final: 0.8363 (t80) REVERT: E 61 ILE cc_start: 0.9157 (mt) cc_final: 0.8743 (mt) REVERT: E 64 PHE cc_start: 0.9600 (m-10) cc_final: 0.9139 (m-80) REVERT: E 67 MET cc_start: 0.8697 (mtp) cc_final: 0.8446 (mtp) REVERT: E 72 LYS cc_start: 0.8254 (ttpp) cc_final: 0.8007 (ttpt) REVERT: E 96 ASP cc_start: 0.8366 (t0) cc_final: 0.7506 (p0) REVERT: E 108 ILE cc_start: 0.9320 (mt) cc_final: 0.9000 (mp) REVERT: E 111 ILE cc_start: 0.8934 (mt) cc_final: 0.8718 (mt) REVERT: E 113 ASP cc_start: 0.7489 (m-30) cc_final: 0.6865 (m-30) REVERT: E 142 ILE cc_start: 0.9149 (tt) cc_final: 0.8901 (tt) REVERT: E 165 ASN cc_start: 0.9121 (m-40) cc_final: 0.8859 (m-40) REVERT: E 168 ASN cc_start: 0.8868 (t0) cc_final: 0.8592 (t0) REVERT: F 29 LYS cc_start: 0.9283 (tttt) cc_final: 0.8960 (ttmt) REVERT: F 35 LEU cc_start: 0.9323 (tp) cc_final: 0.8922 (tt) REVERT: F 54 GLN cc_start: 0.7289 (tt0) cc_final: 0.6646 (tt0) REVERT: F 58 ASP cc_start: 0.8221 (m-30) cc_final: 0.7740 (m-30) REVERT: F 73 GLU cc_start: 0.8360 (tt0) cc_final: 0.8140 (tt0) REVERT: F 80 MET cc_start: 0.8300 (mmt) cc_final: 0.8063 (mmm) REVERT: F 88 ILE cc_start: 0.9270 (mt) cc_final: 0.8884 (mt) REVERT: F 90 ASP cc_start: 0.8191 (m-30) cc_final: 0.7907 (m-30) REVERT: F 108 ILE cc_start: 0.9252 (mt) cc_final: 0.8918 (pt) REVERT: F 113 ASP cc_start: 0.8032 (m-30) cc_final: 0.7368 (m-30) REVERT: F 142 ILE cc_start: 0.9359 (tt) cc_final: 0.9064 (tt) REVERT: F 157 GLN cc_start: 0.9251 (tp-100) cc_final: 0.8957 (tp40) REVERT: F 159 GLU cc_start: 0.7980 (pt0) cc_final: 0.7582 (pt0) REVERT: F 174 ARG cc_start: 0.8625 (ttt180) cc_final: 0.8173 (mtp180) REVERT: G 53 TYR cc_start: 0.9535 (t80) cc_final: 0.8371 (t80) REVERT: G 54 GLN cc_start: 0.7801 (tt0) cc_final: 0.7561 (tt0) REVERT: G 68 ASN cc_start: 0.9116 (t0) cc_final: 0.8874 (t0) REVERT: G 69 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7894 (mm-30) REVERT: G 83 LEU cc_start: 0.8920 (mt) cc_final: 0.8580 (mp) REVERT: G 96 ASP cc_start: 0.8822 (t0) cc_final: 0.8573 (t0) REVERT: G 113 ASP cc_start: 0.7949 (m-30) cc_final: 0.7135 (m-30) REVERT: G 120 ILE cc_start: 0.6812 (mm) cc_final: 0.6480 (mm) REVERT: G 142 ILE cc_start: 0.8928 (tt) cc_final: 0.8571 (tt) REVERT: G 159 GLU cc_start: 0.7775 (pt0) cc_final: 0.7494 (pt0) REVERT: G 162 GLN cc_start: 0.8768 (tm-30) cc_final: 0.8069 (tm-30) REVERT: G 168 ASN cc_start: 0.9132 (t0) cc_final: 0.8922 (t0) REVERT: G 188 ILE cc_start: 0.9427 (mt) cc_final: 0.9191 (mt) REVERT: G 189 SER cc_start: 0.8713 (p) cc_final: 0.8496 (p) REVERT: H 24 LEU cc_start: 0.8792 (mt) cc_final: 0.8453 (mt) REVERT: H 30 ASP cc_start: 0.8224 (p0) cc_final: 0.7955 (p0) REVERT: H 34 ASP cc_start: 0.8285 (m-30) cc_final: 0.8035 (m-30) REVERT: H 48 MET cc_start: 0.8338 (tmm) cc_final: 0.7891 (tmm) REVERT: H 52 MET cc_start: 0.9023 (mtp) cc_final: 0.8788 (ttm) REVERT: H 63 LYS cc_start: 0.9169 (tptt) cc_final: 0.8823 (tppt) REVERT: H 87 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8401 (mmmt) REVERT: H 96 ASP cc_start: 0.8258 (t0) cc_final: 0.8037 (t0) REVERT: H 108 ILE cc_start: 0.9315 (mt) cc_final: 0.9048 (pt) REVERT: H 113 ASP cc_start: 0.7217 (m-30) cc_final: 0.6919 (m-30) REVERT: H 142 ILE cc_start: 0.9215 (tt) cc_final: 0.8981 (tt) REVERT: H 147 ASN cc_start: 0.9282 (m-40) cc_final: 0.8927 (m-40) REVERT: H 159 GLU cc_start: 0.7962 (pt0) cc_final: 0.7362 (pt0) REVERT: H 162 GLN cc_start: 0.8761 (tm-30) cc_final: 0.8561 (tm-30) REVERT: H 165 ASN cc_start: 0.9244 (m-40) cc_final: 0.8888 (m110) REVERT: H 174 ARG cc_start: 0.8660 (ttt180) cc_final: 0.8430 (mtp-110) REVERT: H 175 SER cc_start: 0.9569 (p) cc_final: 0.9226 (t) REVERT: I 48 MET cc_start: 0.9066 (tmm) cc_final: 0.8218 (tmm) REVERT: I 64 PHE cc_start: 0.9466 (m-10) cc_final: 0.9249 (m-80) REVERT: I 68 ASN cc_start: 0.8979 (t0) cc_final: 0.8222 (t0) REVERT: I 69 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7896 (mm-30) REVERT: I 72 LYS cc_start: 0.9076 (ttpp) cc_final: 0.8555 (ttpp) REVERT: I 78 GLN cc_start: 0.8707 (pt0) cc_final: 0.8290 (pt0) REVERT: I 82 ASN cc_start: 0.9085 (m-40) cc_final: 0.8523 (m-40) REVERT: I 154 ASN cc_start: 0.9323 (m-40) cc_final: 0.8834 (m-40) REVERT: I 162 GLN cc_start: 0.8973 (tm-30) cc_final: 0.7994 (tm-30) REVERT: I 168 ASN cc_start: 0.9086 (t0) cc_final: 0.8588 (t0) REVERT: I 188 ILE cc_start: 0.9472 (mt) cc_final: 0.9257 (mt) REVERT: J 34 ASP cc_start: 0.8534 (m-30) cc_final: 0.8275 (m-30) REVERT: J 43 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8520 (mm110) REVERT: J 47 LEU cc_start: 0.9593 (tp) cc_final: 0.9079 (tp) REVERT: J 53 TYR cc_start: 0.9596 (t80) cc_final: 0.9372 (t80) REVERT: J 60 SER cc_start: 0.9357 (m) cc_final: 0.8583 (t) REVERT: J 85 ASP cc_start: 0.8886 (m-30) cc_final: 0.8436 (m-30) REVERT: J 108 ILE cc_start: 0.9432 (mt) cc_final: 0.8972 (pt) REVERT: J 113 ASP cc_start: 0.6893 (m-30) cc_final: 0.6167 (m-30) REVERT: J 139 LYS cc_start: 0.8379 (ttpp) cc_final: 0.8111 (ttpp) REVERT: J 155 ASN cc_start: 0.9039 (m-40) cc_final: 0.8746 (m110) REVERT: J 181 GLN cc_start: 0.8377 (tt0) cc_final: 0.7702 (tt0) REVERT: K 54 GLN cc_start: 0.7953 (tt0) cc_final: 0.7665 (tt0) REVERT: K 63 LYS cc_start: 0.9304 (tptt) cc_final: 0.8956 (tppt) REVERT: K 69 GLU cc_start: 0.8371 (mm-30) cc_final: 0.7793 (mm-30) REVERT: K 72 LYS cc_start: 0.8712 (ttpp) cc_final: 0.8420 (ttpp) REVERT: K 82 ASN cc_start: 0.9182 (m-40) cc_final: 0.8766 (m-40) REVERT: K 113 ASP cc_start: 0.6758 (m-30) cc_final: 0.6228 (m-30) REVERT: K 139 LYS cc_start: 0.8925 (ttpp) cc_final: 0.8700 (ttpp) REVERT: K 150 THR cc_start: 0.9175 (p) cc_final: 0.8881 (t) REVERT: K 154 ASN cc_start: 0.9131 (m-40) cc_final: 0.8788 (m-40) REVERT: K 159 GLU cc_start: 0.8026 (pt0) cc_final: 0.7582 (pt0) REVERT: K 168 ASN cc_start: 0.9371 (t0) cc_final: 0.9149 (t0) REVERT: K 174 ARG cc_start: 0.8936 (ttt180) cc_final: 0.8562 (ttt180) REVERT: K 176 ASP cc_start: 0.8486 (m-30) cc_final: 0.8154 (m-30) REVERT: L 24 LEU cc_start: 0.8583 (mt) cc_final: 0.8351 (mt) REVERT: L 30 ASP cc_start: 0.8405 (p0) cc_final: 0.8137 (p0) REVERT: L 34 ASP cc_start: 0.8076 (m-30) cc_final: 0.7811 (m-30) REVERT: L 38 LYS cc_start: 0.9197 (tttm) cc_final: 0.8991 (ttmm) REVERT: L 47 LEU cc_start: 0.9394 (tp) cc_final: 0.9159 (tp) REVERT: L 53 TYR cc_start: 0.9477 (t80) cc_final: 0.9250 (t80) REVERT: L 73 GLU cc_start: 0.8105 (tt0) cc_final: 0.7752 (tt0) REVERT: L 113 ASP cc_start: 0.7790 (m-30) cc_final: 0.7324 (m-30) REVERT: L 118 ILE cc_start: 0.8478 (mt) cc_final: 0.8142 (tp) REVERT: L 137 THR cc_start: 0.9051 (t) cc_final: 0.8840 (t) REVERT: L 148 ASN cc_start: 0.9061 (p0) cc_final: 0.8704 (p0) REVERT: L 157 GLN cc_start: 0.9089 (tp-100) cc_final: 0.8556 (tp40) REVERT: L 163 MET cc_start: 0.8826 (ptp) cc_final: 0.8625 (ptp) REVERT: L 174 ARG cc_start: 0.8806 (ttt180) cc_final: 0.8397 (ttp80) REVERT: L 181 GLN cc_start: 0.8377 (tt0) cc_final: 0.8145 (tt0) REVERT: M 29 LYS cc_start: 0.9312 (tttt) cc_final: 0.9091 (ttmm) REVERT: M 35 LEU cc_start: 0.9644 (tp) cc_final: 0.9004 (tt) REVERT: M 38 LYS cc_start: 0.8901 (tttm) cc_final: 0.8693 (ttmm) REVERT: M 48 MET cc_start: 0.8636 (tmm) cc_final: 0.8416 (tmm) REVERT: M 52 MET cc_start: 0.8776 (mtp) cc_final: 0.8514 (mtp) REVERT: M 54 GLN cc_start: 0.7537 (tt0) cc_final: 0.7317 (tt0) REVERT: M 73 GLU cc_start: 0.8141 (tt0) cc_final: 0.7817 (tt0) REVERT: M 113 ASP cc_start: 0.6541 (m-30) cc_final: 0.6125 (m-30) REVERT: M 135 LEU cc_start: 0.8184 (mt) cc_final: 0.7939 (mp) REVERT: M 137 THR cc_start: 0.8716 (t) cc_final: 0.8501 (t) REVERT: M 157 GLN cc_start: 0.9403 (tp-100) cc_final: 0.9123 (tp40) REVERT: M 162 GLN cc_start: 0.9136 (tm-30) cc_final: 0.8025 (tm-30) REVERT: M 169 LEU cc_start: 0.9398 (mt) cc_final: 0.8921 (mt) REVERT: N 43 GLN cc_start: 0.9373 (mm-40) cc_final: 0.9150 (mm110) REVERT: N 47 LEU cc_start: 0.9311 (tp) cc_final: 0.9109 (tp) REVERT: N 53 TYR cc_start: 0.9667 (t80) cc_final: 0.9196 (t80) REVERT: N 60 SER cc_start: 0.9288 (m) cc_final: 0.8490 (t) REVERT: N 64 PHE cc_start: 0.9602 (m-10) cc_final: 0.9215 (m-80) REVERT: N 66 ASP cc_start: 0.9008 (m-30) cc_final: 0.8616 (m-30) REVERT: N 87 LYS cc_start: 0.8780 (mmtt) cc_final: 0.8282 (mmmt) REVERT: N 88 ILE cc_start: 0.9297 (mt) cc_final: 0.9097 (mt) REVERT: N 90 ASP cc_start: 0.7848 (m-30) cc_final: 0.7529 (m-30) REVERT: N 115 ARG cc_start: 0.7489 (mmt-90) cc_final: 0.7175 (tpp-160) REVERT: N 142 ILE cc_start: 0.8903 (tt) cc_final: 0.8663 (tt) REVERT: N 147 ASN cc_start: 0.8996 (m-40) cc_final: 0.8460 (t0) REVERT: N 161 GLN cc_start: 0.8580 (tt0) cc_final: 0.8139 (tt0) REVERT: N 162 GLN cc_start: 0.8883 (tm-30) cc_final: 0.8619 (tm-30) REVERT: N 174 ARG cc_start: 0.8594 (ttt180) cc_final: 0.8260 (ttp80) REVERT: N 177 MET cc_start: 0.8981 (mmm) cc_final: 0.8744 (tpp) REVERT: O 48 MET cc_start: 0.8328 (tmm) cc_final: 0.8040 (tmm) REVERT: O 52 MET cc_start: 0.8731 (mtp) cc_final: 0.7897 (mtp) REVERT: O 113 ASP cc_start: 0.7110 (m-30) cc_final: 0.6901 (m-30) REVERT: O 136 GLN cc_start: 0.8608 (tp40) cc_final: 0.8305 (tp40) REVERT: O 137 THR cc_start: 0.8450 (t) cc_final: 0.8086 (t) REVERT: O 147 ASN cc_start: 0.9054 (m-40) cc_final: 0.8854 (m-40) REVERT: P 29 LYS cc_start: 0.9378 (tttt) cc_final: 0.9110 (ttmt) REVERT: P 30 ASP cc_start: 0.8580 (p0) cc_final: 0.8011 (p0) REVERT: P 46 ILE cc_start: 0.9447 (mt) cc_final: 0.9174 (mt) REVERT: P 52 MET cc_start: 0.8864 (mtp) cc_final: 0.8573 (ttm) REVERT: P 53 TYR cc_start: 0.9514 (t80) cc_final: 0.9202 (t80) REVERT: P 54 GLN cc_start: 0.8524 (tt0) cc_final: 0.8255 (tt0) REVERT: P 60 SER cc_start: 0.9458 (m) cc_final: 0.9078 (m) REVERT: P 67 MET cc_start: 0.9107 (mtp) cc_final: 0.8715 (mtm) REVERT: P 69 GLU cc_start: 0.8372 (mm-30) cc_final: 0.8006 (mm-30) REVERT: P 80 MET cc_start: 0.8829 (mmt) cc_final: 0.8546 (mmm) REVERT: P 87 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8634 (mmmt) REVERT: P 88 ILE cc_start: 0.9094 (mt) cc_final: 0.8744 (mt) REVERT: P 161 GLN cc_start: 0.9062 (tt0) cc_final: 0.8732 (tt0) REVERT: Q 31 ASP cc_start: 0.8654 (t0) cc_final: 0.8447 (t0) REVERT: Q 63 LYS cc_start: 0.9424 (tptt) cc_final: 0.9065 (tptm) REVERT: Q 79 LYS cc_start: 0.8970 (tttp) cc_final: 0.8745 (tttt) REVERT: Q 92 GLN cc_start: 0.8103 (tt0) cc_final: 0.7525 (pp30) REVERT: Q 136 GLN cc_start: 0.8577 (tp40) cc_final: 0.8254 (mm110) REVERT: Q 142 ILE cc_start: 0.9215 (tt) cc_final: 0.9009 (tt) REVERT: Q 162 GLN cc_start: 0.9017 (tm-30) cc_final: 0.8598 (tm-30) REVERT: R 30 ASP cc_start: 0.8545 (p0) cc_final: 0.8291 (p0) REVERT: R 46 ILE cc_start: 0.9324 (mt) cc_final: 0.9098 (mt) REVERT: R 48 MET cc_start: 0.8500 (tmm) cc_final: 0.7809 (tmm) REVERT: R 67 MET cc_start: 0.9130 (mtp) cc_final: 0.8795 (mtp) REVERT: R 85 ASP cc_start: 0.9326 (m-30) cc_final: 0.9112 (m-30) REVERT: R 87 LYS cc_start: 0.8999 (mmtt) cc_final: 0.8628 (mmmt) REVERT: R 88 ILE cc_start: 0.9055 (mt) cc_final: 0.8515 (mt) REVERT: R 90 ASP cc_start: 0.8011 (m-30) cc_final: 0.7734 (m-30) REVERT: R 107 VAL cc_start: 0.8435 (m) cc_final: 0.8208 (m) REVERT: R 118 ILE cc_start: 0.8428 (mt) cc_final: 0.8217 (mt) REVERT: R 142 ILE cc_start: 0.9125 (tt) cc_final: 0.8831 (tt) REVERT: R 157 GLN cc_start: 0.9272 (tp-100) cc_final: 0.9064 (tp-100) REVERT: R 158 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8963 (mm) REVERT: R 174 ARG cc_start: 0.8676 (ttt180) cc_final: 0.8409 (ttt-90) REVERT: R 180 LEU cc_start: 0.9493 (tp) cc_final: 0.9198 (tp) REVERT: S 29 LYS cc_start: 0.9091 (tttt) cc_final: 0.8768 (tttm) REVERT: S 30 ASP cc_start: 0.8805 (p0) cc_final: 0.8472 (p0) REVERT: S 52 MET cc_start: 0.8987 (mtp) cc_final: 0.8652 (mtm) REVERT: S 69 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7593 (mm-30) REVERT: S 96 ASP cc_start: 0.8240 (t0) cc_final: 0.7460 (t0) REVERT: S 113 ASP cc_start: 0.7513 (m-30) cc_final: 0.7053 (m-30) REVERT: S 116 ASN cc_start: 0.8970 (p0) cc_final: 0.8718 (p0) REVERT: S 142 ILE cc_start: 0.9112 (tt) cc_final: 0.8883 (tt) REVERT: S 148 ASN cc_start: 0.8997 (p0) cc_final: 0.8718 (p0) REVERT: S 159 GLU cc_start: 0.7916 (pt0) cc_final: 0.7700 (pt0) REVERT: S 176 ASP cc_start: 0.8504 (m-30) cc_final: 0.8097 (m-30) REVERT: T 27 MET cc_start: 0.8222 (mtp) cc_final: 0.7799 (ttm) REVERT: T 43 GLN cc_start: 0.9348 (mm-40) cc_final: 0.9103 (mm-40) REVERT: T 59 LEU cc_start: 0.9793 (tp) cc_final: 0.9494 (tp) REVERT: T 63 LYS cc_start: 0.9600 (tptt) cc_final: 0.9220 (tptt) REVERT: T 80 MET cc_start: 0.8443 (mmt) cc_final: 0.8199 (mmp) REVERT: T 139 LYS cc_start: 0.8735 (ttpp) cc_final: 0.8492 (ttpp) REVERT: T 147 ASN cc_start: 0.8622 (m-40) cc_final: 0.8404 (t0) REVERT: T 159 GLU cc_start: 0.8141 (pt0) cc_final: 0.7851 (pt0) REVERT: T 174 ARG cc_start: 0.8811 (ttt180) cc_final: 0.8485 (ttp80) REVERT: T 176 ASP cc_start: 0.7994 (m-30) cc_final: 0.7725 (m-30) REVERT: U 30 ASP cc_start: 0.8509 (p0) cc_final: 0.8217 (p0) REVERT: U 38 LYS cc_start: 0.9003 (tttm) cc_final: 0.8643 (ttmm) REVERT: U 52 MET cc_start: 0.8773 (mtp) cc_final: 0.8363 (mtm) REVERT: U 54 GLN cc_start: 0.7329 (tt0) cc_final: 0.7064 (tt0) REVERT: U 69 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7804 (mm-30) REVERT: U 73 GLU cc_start: 0.8133 (tt0) cc_final: 0.7803 (tt0) REVERT: U 96 ASP cc_start: 0.8148 (t0) cc_final: 0.7647 (t0) REVERT: U 137 THR cc_start: 0.8781 (t) cc_final: 0.8534 (t) REVERT: U 147 ASN cc_start: 0.8878 (m-40) cc_final: 0.8396 (t0) REVERT: U 162 GLN cc_start: 0.8790 (tm-30) cc_final: 0.8382 (tp40) REVERT: U 163 MET cc_start: 0.8302 (ptp) cc_final: 0.7895 (ptp) REVERT: V 27 MET cc_start: 0.8149 (mtp) cc_final: 0.7799 (ttm) REVERT: V 31 ASP cc_start: 0.8791 (t0) cc_final: 0.8380 (t0) REVERT: V 34 ASP cc_start: 0.7925 (m-30) cc_final: 0.7580 (m-30) REVERT: V 48 MET cc_start: 0.8236 (tmm) cc_final: 0.7793 (tmm) REVERT: V 49 PHE cc_start: 0.9545 (m-80) cc_final: 0.9240 (m-10) REVERT: V 54 GLN cc_start: 0.7872 (tt0) cc_final: 0.7487 (tt0) REVERT: V 58 ASP cc_start: 0.8149 (m-30) cc_final: 0.7850 (m-30) REVERT: V 67 MET cc_start: 0.9050 (mtp) cc_final: 0.8724 (mtm) REVERT: V 68 ASN cc_start: 0.9620 (t0) cc_final: 0.9407 (t0) REVERT: V 69 GLU cc_start: 0.8230 (mm-30) cc_final: 0.8011 (mm-30) REVERT: V 72 LYS cc_start: 0.8598 (ttpp) cc_final: 0.8203 (ttpp) REVERT: V 82 ASN cc_start: 0.9445 (m-40) cc_final: 0.9114 (m-40) REVERT: V 96 ASP cc_start: 0.8207 (t0) cc_final: 0.7946 (t70) REVERT: V 135 LEU cc_start: 0.9093 (mt) cc_final: 0.8879 (mp) REVERT: V 139 LYS cc_start: 0.8931 (ttpp) cc_final: 0.8677 (ttpp) REVERT: V 159 GLU cc_start: 0.8062 (pt0) cc_final: 0.7838 (pt0) REVERT: V 165 ASN cc_start: 0.9048 (m-40) cc_final: 0.8778 (m-40) REVERT: V 177 MET cc_start: 0.8697 (mmm) cc_final: 0.8459 (tpp) REVERT: W 38 LYS cc_start: 0.8893 (tttm) cc_final: 0.8505 (ttmm) REVERT: W 68 ASN cc_start: 0.9547 (t0) cc_final: 0.9277 (t0) REVERT: W 69 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7926 (mm-30) REVERT: W 72 LYS cc_start: 0.8588 (ttpp) cc_final: 0.8376 (ttpp) REVERT: W 90 ASP cc_start: 0.7720 (m-30) cc_final: 0.7331 (m-30) REVERT: W 96 ASP cc_start: 0.8216 (t0) cc_final: 0.7856 (t70) REVERT: W 139 LYS cc_start: 0.8865 (ttpp) cc_final: 0.8664 (ttpp) REVERT: W 142 ILE cc_start: 0.9119 (tt) cc_final: 0.8830 (tt) REVERT: W 148 ASN cc_start: 0.9175 (p0) cc_final: 0.8969 (p0) REVERT: W 161 GLN cc_start: 0.9241 (tt0) cc_final: 0.9035 (tt0) REVERT: W 182 TYR cc_start: 0.9077 (t80) cc_final: 0.8826 (t80) REVERT: X 53 TYR cc_start: 0.9161 (t80) cc_final: 0.8563 (t80) REVERT: X 61 ILE cc_start: 0.9414 (mt) cc_final: 0.9084 (tt) REVERT: X 72 LYS cc_start: 0.8604 (ttpp) cc_final: 0.8252 (mmtt) REVERT: X 75 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8746 (p) REVERT: X 90 ASP cc_start: 0.8347 (m-30) cc_final: 0.8058 (m-30) REVERT: X 108 ILE cc_start: 0.9430 (mt) cc_final: 0.8986 (pt) REVERT: X 112 ASN cc_start: 0.8449 (m-40) cc_final: 0.7359 (p0) REVERT: X 113 ASP cc_start: 0.7842 (m-30) cc_final: 0.7350 (m-30) REVERT: X 142 ILE cc_start: 0.9367 (tt) cc_final: 0.8984 (tt) REVERT: X 157 GLN cc_start: 0.9059 (tp-100) cc_final: 0.8695 (tp40) REVERT: X 159 GLU cc_start: 0.7532 (pt0) cc_final: 0.7258 (pt0) REVERT: X 162 GLN cc_start: 0.7722 (tm-30) cc_final: 0.7294 (mp10) REVERT: X 164 SER cc_start: 0.9544 (p) cc_final: 0.9124 (t) REVERT: X 181 GLN cc_start: 0.8032 (tt0) cc_final: 0.7661 (tt0) REVERT: Y 24 LEU cc_start: 0.8988 (mt) cc_final: 0.8725 (mt) REVERT: Y 30 ASP cc_start: 0.8839 (p0) cc_final: 0.8597 (p0) REVERT: Y 33 ILE cc_start: 0.9456 (mt) cc_final: 0.9061 (mt) REVERT: Y 34 ASP cc_start: 0.8494 (m-30) cc_final: 0.8147 (m-30) REVERT: Y 37 ASN cc_start: 0.9205 (m-40) cc_final: 0.8967 (m110) REVERT: Y 43 GLN cc_start: 0.9547 (mm-40) cc_final: 0.9187 (mm110) REVERT: Y 52 MET cc_start: 0.8950 (mtp) cc_final: 0.8733 (ttm) REVERT: Y 54 GLN cc_start: 0.6812 (tt0) cc_final: 0.6395 (tt0) REVERT: Y 58 ASP cc_start: 0.7926 (m-30) cc_final: 0.7645 (m-30) REVERT: Y 123 ILE cc_start: 0.8847 (mt) cc_final: 0.8577 (mm) REVERT: Y 148 ASN cc_start: 0.9122 (p0) cc_final: 0.8911 (p0) REVERT: Y 163 MET cc_start: 0.8319 (ptp) cc_final: 0.8107 (ptp) REVERT: Y 167 LEU cc_start: 0.9407 (mt) cc_final: 0.9168 (mp) REVERT: Y 182 TYR cc_start: 0.9067 (t80) cc_final: 0.8802 (t80) REVERT: Z 30 ASP cc_start: 0.8670 (p0) cc_final: 0.8138 (p0) REVERT: Z 34 ASP cc_start: 0.8198 (m-30) cc_final: 0.7841 (m-30) REVERT: Z 63 LYS cc_start: 0.9503 (tptt) cc_final: 0.9269 (tppt) REVERT: Z 69 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8171 (mm-30) REVERT: Z 73 GLU cc_start: 0.8427 (tt0) cc_final: 0.8084 (tt0) REVERT: Z 87 LYS cc_start: 0.9191 (mmtt) cc_final: 0.8990 (mmmt) REVERT: Z 90 ASP cc_start: 0.8245 (m-30) cc_final: 0.8019 (m-30) REVERT: Z 96 ASP cc_start: 0.8312 (t0) cc_final: 0.8092 (t0) REVERT: Z 123 ILE cc_start: 0.9105 (mt) cc_final: 0.8851 (mm) REVERT: Z 142 ILE cc_start: 0.8886 (tt) cc_final: 0.8607 (tt) REVERT: Z 174 ARG cc_start: 0.8711 (ttt180) cc_final: 0.8309 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8467 (tt0) cc_final: 0.8174 (tt0) REVERT: a 31 ASP cc_start: 0.8608 (t0) cc_final: 0.7740 (t0) REVERT: a 34 ASP cc_start: 0.8150 (m-30) cc_final: 0.7836 (m-30) REVERT: a 37 ASN cc_start: 0.8909 (m-40) cc_final: 0.8411 (m110) REVERT: a 43 GLN cc_start: 0.9413 (mm-40) cc_final: 0.9128 (mm110) REVERT: a 52 MET cc_start: 0.8824 (mtp) cc_final: 0.8368 (ttm) REVERT: a 60 SER cc_start: 0.9398 (m) cc_final: 0.8928 (p) REVERT: a 85 ASP cc_start: 0.8786 (m-30) cc_final: 0.8507 (t0) REVERT: a 113 ASP cc_start: 0.8293 (m-30) cc_final: 0.7951 (t70) REVERT: b 42 PHE cc_start: 0.9087 (m-80) cc_final: 0.8841 (m-80) REVERT: b 72 LYS cc_start: 0.8656 (ttpp) cc_final: 0.8325 (ttpp) REVERT: b 83 LEU cc_start: 0.8753 (mt) cc_final: 0.8430 (mp) REVERT: b 90 ASP cc_start: 0.8531 (m-30) cc_final: 0.8318 (m-30) REVERT: b 103 LEU cc_start: 0.7892 (mt) cc_final: 0.7110 (mt) REVERT: b 149 LEU cc_start: 0.9247 (mt) cc_final: 0.9043 (mp) REVERT: b 174 ARG cc_start: 0.8452 (ttt180) cc_final: 0.8055 (ttt-90) outliers start: 56 outliers final: 37 residues processed: 2452 average time/residue: 0.1973 time to fit residues: 813.7616 Evaluate side-chains 2020 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 1979 time to evaluate : 1.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 158 LEU Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 158 LEU Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 158 LEU Chi-restraints excluded: chain F residue 75 THR Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 158 LEU Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain N residue 75 THR Chi-restraints excluded: chain N residue 158 LEU Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 158 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 158 LEU Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 75 THR Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain W residue 158 LEU Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 158 LEU Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 158 LEU Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 158 LEU Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 158 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 432 optimal weight: 8.9990 chunk 197 optimal weight: 0.0670 chunk 388 optimal weight: 0.6980 chunk 455 optimal weight: 0.8980 chunk 215 optimal weight: 0.9980 chunk 20 optimal weight: 0.8980 chunk 132 optimal weight: 0.8980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 2.9990 chunk 207 optimal weight: 0.9980 chunk 470 optimal weight: 0.7980 overall best weight: 0.6718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 GLN A 178 GLN B 43 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 162 GLN B 178 GLN C 43 GLN C 127 ASN C 162 GLN C 178 GLN D 43 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN E 43 GLN E 82 ASN E 155 ASN E 162 GLN E 168 ASN E 178 GLN F 127 ASN F 168 ASN ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 ASN G 162 GLN G 168 ASN H 102 GLN H 127 ASN H 162 GLN H 168 ASN ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 162 GLN J 43 GLN J 56 GLN J 162 GLN J 168 ASN K 43 GLN K 68 ASN ** K 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 127 ASN K 154 ASN K 168 ASN L 54 GLN L 92 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 ASN L 168 ASN L 181 GLN ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN M 78 GLN M 127 ASN M 154 ASN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 168 ASN N 43 GLN ** N 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 154 ASN N 168 ASN N 181 GLN ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 78 GLN P 43 GLN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 157 GLN Q 43 GLN ** Q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 78 GLN Q 154 ASN R 43 GLN R 68 ASN ** R 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 161 GLN R 162 GLN R 168 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 54 GLN T 68 ASN ** T 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 168 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 154 ASN ** U 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 168 ASN V 56 GLN ** V 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 127 ASN V 154 ASN ** W 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 78 GLN W 154 ASN X 43 GLN X 162 GLN Y 43 GLN Y 56 GLN ** Y 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 43 GLN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 154 ASN Z 168 ASN a 43 GLN ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 165 ASN a 168 ASN b 68 ASN b 154 ASN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3690 r_free = 0.3690 target = 0.141391 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.108703 restraints weight = 57255.515| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3289 r_free = 0.3289 target = 0.111600 restraints weight = 25049.698| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.113323 restraints weight = 15273.559| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.114248 restraints weight = 11773.973| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.114756 restraints weight = 10373.151| |-----------------------------------------------------------------------------| r_work (final): 0.3323 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8349 moved from start: 0.3251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 36484 Z= 0.151 Angle : 0.647 7.833 49280 Z= 0.350 Chirality : 0.037 0.177 5908 Planarity : 0.005 0.058 6468 Dihedral : 8.721 79.809 5072 Min Nonbonded Distance : 2.279 Molprobity Statistics. All-atom Clashscore : 7.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.74 % Favored : 93.26 % Rotamer: Outliers : 5.03 % Allowed : 20.93 % Favored : 74.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.12 (0.10), residues: 4732 helix: -1.70 (0.07), residues: 3416 sheet: None (None), residues: 0 loop : -2.63 (0.16), residues: 1316 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG U 174 TYR 0.018 0.001 TYR V 182 PHE 0.020 0.002 PHE P 64 Details of bonding type rmsd covalent geometry : bond 0.00306 (36484) covalent geometry : angle 0.64738 (49280) hydrogen bonds : bond 0.06430 ( 2156) hydrogen bonds : angle 5.46763 ( 6468) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2479 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 203 poor density : 2276 time to evaluate : 1.396 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 ASP cc_start: 0.8850 (OUTLIER) cc_final: 0.8571 (m-30) REVERT: A 33 ILE cc_start: 0.9168 (mt) cc_final: 0.8963 (mt) REVERT: A 37 ASN cc_start: 0.9316 (m-40) cc_final: 0.8458 (m110) REVERT: A 48 MET cc_start: 0.8761 (tmm) cc_final: 0.8464 (tmm) REVERT: A 53 TYR cc_start: 0.9203 (t80) cc_final: 0.8987 (t80) REVERT: A 96 ASP cc_start: 0.7230 (p0) cc_final: 0.6888 (p0) REVERT: A 103 LEU cc_start: 0.6467 (tp) cc_final: 0.6185 (tt) REVERT: A 112 ASN cc_start: 0.8900 (m-40) cc_final: 0.8142 (p0) REVERT: A 113 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7046 (t70) REVERT: A 134 ASP cc_start: 0.7327 (t0) cc_final: 0.6989 (m-30) REVERT: A 147 ASN cc_start: 0.9072 (m-40) cc_final: 0.8764 (m-40) REVERT: A 150 THR cc_start: 0.9196 (p) cc_final: 0.8733 (t) REVERT: A 155 ASN cc_start: 0.9332 (m-40) cc_final: 0.9031 (t0) REVERT: A 162 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.7293 (mp10) REVERT: A 169 LEU cc_start: 0.9208 (mp) cc_final: 0.8897 (mp) REVERT: B 31 ASP cc_start: 0.8749 (OUTLIER) cc_final: 0.8446 (m-30) REVERT: B 48 MET cc_start: 0.8487 (tmm) cc_final: 0.7720 (ttp) REVERT: B 82 ASN cc_start: 0.9027 (m-40) cc_final: 0.8576 (m110) REVERT: B 90 ASP cc_start: 0.8593 (m-30) cc_final: 0.8145 (m-30) REVERT: B 113 ASP cc_start: 0.7352 (m-30) cc_final: 0.6780 (m-30) REVERT: B 157 GLN cc_start: 0.8973 (tp-100) cc_final: 0.8561 (tp40) REVERT: B 158 LEU cc_start: 0.8593 (mm) cc_final: 0.8354 (mt) REVERT: B 162 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.6261 (mm-40) REVERT: B 169 LEU cc_start: 0.9282 (mt) cc_final: 0.9071 (mt) REVERT: B 178 GLN cc_start: 0.9115 (mt0) cc_final: 0.8545 (mt0) REVERT: B 181 GLN cc_start: 0.8756 (tt0) cc_final: 0.8546 (tt0) REVERT: B 182 TYR cc_start: 0.9381 (t80) cc_final: 0.8862 (t80) REVERT: C 30 ASP cc_start: 0.8718 (p0) cc_final: 0.8511 (m-30) REVERT: C 48 MET cc_start: 0.8393 (tmm) cc_final: 0.8139 (tmm) REVERT: C 64 PHE cc_start: 0.9267 (m-10) cc_final: 0.8999 (m-80) REVERT: C 82 ASN cc_start: 0.8505 (m-40) cc_final: 0.8025 (m-40) REVERT: C 85 ASP cc_start: 0.8978 (OUTLIER) cc_final: 0.8755 (t0) REVERT: C 87 LYS cc_start: 0.8023 (mmmt) cc_final: 0.7668 (mmmm) REVERT: C 92 GLN cc_start: 0.8539 (tt0) cc_final: 0.7158 (tm-30) REVERT: C 96 ASP cc_start: 0.7633 (t70) cc_final: 0.7160 (p0) REVERT: C 113 ASP cc_start: 0.6613 (m-30) cc_final: 0.5476 (m-30) REVERT: C 123 ILE cc_start: 0.7818 (OUTLIER) cc_final: 0.7578 (mt) REVERT: C 145 LYS cc_start: 0.8671 (tppp) cc_final: 0.8444 (ttmt) REVERT: C 168 ASN cc_start: 0.9298 (t0) cc_final: 0.8799 (t0) REVERT: C 182 TYR cc_start: 0.9337 (t80) cc_final: 0.9111 (t80) REVERT: D 29 LYS cc_start: 0.8900 (tptm) cc_final: 0.8522 (tppt) REVERT: D 43 GLN cc_start: 0.8977 (mm110) cc_final: 0.8760 (mm-40) REVERT: D 48 MET cc_start: 0.8581 (tmm) cc_final: 0.7972 (ttt) REVERT: D 53 TYR cc_start: 0.9265 (t80) cc_final: 0.9064 (t80) REVERT: D 67 MET cc_start: 0.8007 (mtm) cc_final: 0.7735 (mtm) REVERT: D 73 GLU cc_start: 0.8715 (tt0) cc_final: 0.8326 (tt0) REVERT: D 82 ASN cc_start: 0.9113 (m-40) cc_final: 0.8884 (m-40) REVERT: D 92 GLN cc_start: 0.8308 (tt0) cc_final: 0.7442 (tm-30) REVERT: D 142 ILE cc_start: 0.9109 (tt) cc_final: 0.8737 (tt) REVERT: D 162 GLN cc_start: 0.9050 (tm-30) cc_final: 0.8657 (tm-30) REVERT: D 167 LEU cc_start: 0.9526 (mt) cc_final: 0.9297 (mt) REVERT: E 38 LYS cc_start: 0.9182 (tttm) cc_final: 0.8895 (tttp) REVERT: E 51 TYR cc_start: 0.8726 (t80) cc_final: 0.8170 (t80) REVERT: E 64 PHE cc_start: 0.9476 (m-10) cc_final: 0.9269 (m-80) REVERT: E 68 ASN cc_start: 0.9217 (t0) cc_final: 0.9004 (t0) REVERT: E 96 ASP cc_start: 0.8305 (t0) cc_final: 0.7373 (p0) REVERT: E 108 ILE cc_start: 0.9059 (mt) cc_final: 0.8832 (mp) REVERT: E 111 ILE cc_start: 0.8679 (mt) cc_final: 0.8404 (mt) REVERT: E 113 ASP cc_start: 0.7596 (m-30) cc_final: 0.6645 (m-30) REVERT: E 136 GLN cc_start: 0.8386 (tp40) cc_final: 0.7792 (tp40) REVERT: E 142 ILE cc_start: 0.9087 (tt) cc_final: 0.8797 (tt) REVERT: E 168 ASN cc_start: 0.8910 (t0) cc_final: 0.8584 (t0) REVERT: E 169 LEU cc_start: 0.8970 (mp) cc_final: 0.8588 (mp) REVERT: E 170 LEU cc_start: 0.9755 (mt) cc_final: 0.9398 (mt) REVERT: E 174 ARG cc_start: 0.8709 (ttt-90) cc_final: 0.8351 (ttp80) REVERT: F 27 MET cc_start: 0.8137 (mtp) cc_final: 0.7897 (mtp) REVERT: F 48 MET cc_start: 0.8833 (tmm) cc_final: 0.8501 (tmm) REVERT: F 54 GLN cc_start: 0.7782 (tt0) cc_final: 0.7186 (tt0) REVERT: F 57 SER cc_start: 0.9482 (t) cc_final: 0.9237 (p) REVERT: F 58 ASP cc_start: 0.8378 (m-30) cc_final: 0.7715 (m-30) REVERT: F 80 MET cc_start: 0.8025 (mmt) cc_final: 0.7524 (mmm) REVERT: F 82 ASN cc_start: 0.8782 (m-40) cc_final: 0.8552 (m110) REVERT: F 85 ASP cc_start: 0.8197 (m-30) cc_final: 0.7863 (m-30) REVERT: F 113 ASP cc_start: 0.8054 (m-30) cc_final: 0.7500 (m-30) REVERT: F 139 LYS cc_start: 0.8918 (ttpp) cc_final: 0.8522 (ttmm) REVERT: F 142 ILE cc_start: 0.9248 (tt) cc_final: 0.9017 (tt) REVERT: F 148 ASN cc_start: 0.8342 (p0) cc_final: 0.8060 (p0) REVERT: F 174 ARG cc_start: 0.8445 (ttt180) cc_final: 0.8029 (mtp-110) REVERT: F 183 ARG cc_start: 0.9076 (mtm-85) cc_final: 0.8319 (mtp180) REVERT: G 53 TYR cc_start: 0.9256 (t80) cc_final: 0.8354 (t80) REVERT: G 54 GLN cc_start: 0.7901 (tt0) cc_final: 0.7640 (tt0) REVERT: G 68 ASN cc_start: 0.9188 (t0) cc_final: 0.8976 (t160) REVERT: G 113 ASP cc_start: 0.7964 (m-30) cc_final: 0.7156 (m-30) REVERT: G 142 ILE cc_start: 0.8785 (tt) cc_final: 0.8394 (tt) REVERT: G 162 GLN cc_start: 0.8940 (OUTLIER) cc_final: 0.8226 (tm-30) REVERT: G 181 GLN cc_start: 0.8165 (tt0) cc_final: 0.7761 (tt0) REVERT: H 34 ASP cc_start: 0.8198 (m-30) cc_final: 0.7898 (m-30) REVERT: H 60 SER cc_start: 0.9344 (m) cc_final: 0.8615 (t) REVERT: H 72 LYS cc_start: 0.9420 (ttpp) cc_final: 0.9213 (ttpp) REVERT: H 85 ASP cc_start: 0.8795 (m-30) cc_final: 0.8238 (m-30) REVERT: H 87 LYS cc_start: 0.9054 (mmtt) cc_final: 0.8597 (mmmt) REVERT: H 96 ASP cc_start: 0.8222 (t0) cc_final: 0.7967 (t0) REVERT: H 104 PRO cc_start: 0.8284 (Cg_exo) cc_final: 0.8029 (Cg_endo) REVERT: H 108 ILE cc_start: 0.9268 (mt) cc_final: 0.9011 (pt) REVERT: H 113 ASP cc_start: 0.8035 (m-30) cc_final: 0.7461 (m-30) REVERT: H 142 ILE cc_start: 0.9089 (tt) cc_final: 0.8717 (tt) REVERT: H 162 GLN cc_start: 0.8989 (OUTLIER) cc_final: 0.8387 (tm-30) REVERT: H 174 ARG cc_start: 0.8429 (ttt180) cc_final: 0.8053 (mtp-110) REVERT: I 48 MET cc_start: 0.8586 (tmm) cc_final: 0.8120 (tmm) REVERT: I 79 LYS cc_start: 0.8930 (ttpp) cc_final: 0.8667 (ttmm) REVERT: I 82 ASN cc_start: 0.8928 (m-40) cc_final: 0.8463 (m-40) REVERT: I 92 GLN cc_start: 0.8633 (pt0) cc_final: 0.8315 (pt0) REVERT: I 113 ASP cc_start: 0.5704 (m-30) cc_final: 0.5465 (m-30) REVERT: I 154 ASN cc_start: 0.8952 (m-40) cc_final: 0.8390 (m-40) REVERT: I 162 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.8584 (tm-30) REVERT: I 168 ASN cc_start: 0.9002 (t0) cc_final: 0.8786 (t0) REVERT: I 182 TYR cc_start: 0.9450 (t80) cc_final: 0.8969 (t80) REVERT: J 34 ASP cc_start: 0.8357 (m-30) cc_final: 0.8076 (m-30) REVERT: J 47 LEU cc_start: 0.9463 (tp) cc_final: 0.9257 (tp) REVERT: J 72 LYS cc_start: 0.9156 (ttpp) cc_final: 0.8870 (mtpt) REVERT: J 108 ILE cc_start: 0.9158 (mt) cc_final: 0.8803 (pt) REVERT: J 113 ASP cc_start: 0.6727 (m-30) cc_final: 0.6061 (m-30) REVERT: J 162 GLN cc_start: 0.9103 (OUTLIER) cc_final: 0.8888 (tm-30) REVERT: J 181 GLN cc_start: 0.8493 (tt0) cc_final: 0.7587 (tt0) REVERT: K 30 ASP cc_start: 0.8074 (p0) cc_final: 0.7654 (p0) REVERT: K 33 ILE cc_start: 0.9504 (OUTLIER) cc_final: 0.8955 (mt) REVERT: K 37 ASN cc_start: 0.9217 (m-40) cc_final: 0.8510 (m110) REVERT: K 54 GLN cc_start: 0.7931 (tt0) cc_final: 0.7689 (tt0) REVERT: K 68 ASN cc_start: 0.9173 (t0) cc_final: 0.8898 (t0) REVERT: K 78 GLN cc_start: 0.8180 (pt0) cc_final: 0.7827 (pt0) REVERT: K 82 ASN cc_start: 0.8867 (m-40) cc_final: 0.8448 (m-40) REVERT: K 113 ASP cc_start: 0.7077 (m-30) cc_final: 0.6336 (m-30) REVERT: K 120 ILE cc_start: 0.5990 (mm) cc_final: 0.5547 (mm) REVERT: K 124 ASP cc_start: 0.7854 (t0) cc_final: 0.7611 (t0) REVERT: K 142 ILE cc_start: 0.8859 (tt) cc_final: 0.8425 (tt) REVERT: K 154 ASN cc_start: 0.9261 (m110) cc_final: 0.8647 (m110) REVERT: K 159 GLU cc_start: 0.7575 (pt0) cc_final: 0.7292 (pt0) REVERT: K 166 THR cc_start: 0.9343 (t) cc_final: 0.9059 (t) REVERT: K 169 LEU cc_start: 0.9126 (mt) cc_final: 0.8827 (mp) REVERT: K 176 ASP cc_start: 0.8293 (m-30) cc_final: 0.7956 (m-30) REVERT: K 188 ILE cc_start: 0.9381 (mt) cc_final: 0.9143 (mt) REVERT: L 30 ASP cc_start: 0.7606 (p0) cc_final: 0.7220 (p0) REVERT: L 38 LYS cc_start: 0.9199 (tttm) cc_final: 0.8821 (ttmm) REVERT: L 43 GLN cc_start: 0.8984 (mm-40) cc_final: 0.8552 (mm110) REVERT: L 47 LEU cc_start: 0.9398 (tp) cc_final: 0.9163 (tp) REVERT: L 58 ASP cc_start: 0.8674 (m-30) cc_final: 0.8325 (m-30) REVERT: L 60 SER cc_start: 0.9535 (m) cc_final: 0.9243 (m) REVERT: L 73 GLU cc_start: 0.7956 (tt0) cc_final: 0.7519 (tt0) REVERT: L 113 ASP cc_start: 0.7642 (m-30) cc_final: 0.7146 (m-30) REVERT: L 118 ILE cc_start: 0.8870 (mt) cc_final: 0.8509 (tp) REVERT: L 137 THR cc_start: 0.9107 (t) cc_final: 0.8882 (t) REVERT: L 148 ASN cc_start: 0.8916 (p0) cc_final: 0.8574 (p0) REVERT: L 174 ARG cc_start: 0.8570 (ttt180) cc_final: 0.8244 (ttp80) REVERT: L 182 TYR cc_start: 0.9651 (t80) cc_final: 0.9429 (t80) REVERT: M 29 LYS cc_start: 0.8726 (tttt) cc_final: 0.8448 (ttmm) REVERT: M 31 ASP cc_start: 0.9075 (OUTLIER) cc_final: 0.8706 (m-30) REVERT: M 38 LYS cc_start: 0.9289 (tttm) cc_final: 0.8861 (ttmm) REVERT: M 48 MET cc_start: 0.8735 (tmm) cc_final: 0.8446 (tmm) REVERT: M 72 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8853 (ttpp) REVERT: M 87 LYS cc_start: 0.8901 (mmtt) cc_final: 0.8434 (mmmt) REVERT: M 90 ASP cc_start: 0.7823 (m-30) cc_final: 0.6869 (m-30) REVERT: M 113 ASP cc_start: 0.6587 (m-30) cc_final: 0.6028 (m-30) REVERT: M 162 GLN cc_start: 0.9226 (tm-30) cc_final: 0.8278 (tm-30) REVERT: M 169 LEU cc_start: 0.9325 (mt) cc_final: 0.8874 (mt) REVERT: M 181 GLN cc_start: 0.8620 (tt0) cc_final: 0.7736 (tt0) REVERT: N 54 GLN cc_start: 0.7719 (tt0) cc_final: 0.7364 (tt0) REVERT: N 87 LYS cc_start: 0.8587 (mmtt) cc_final: 0.8224 (mmmt) REVERT: N 142 ILE cc_start: 0.8823 (tt) cc_final: 0.8599 (tt) REVERT: N 147 ASN cc_start: 0.9038 (m-40) cc_final: 0.8380 (t0) REVERT: N 150 THR cc_start: 0.8764 (p) cc_final: 0.8532 (m) REVERT: N 155 ASN cc_start: 0.9075 (m-40) cc_final: 0.8727 (m110) REVERT: O 36 PHE cc_start: 0.9406 (m-10) cc_final: 0.8795 (m-10) REVERT: O 48 MET cc_start: 0.8677 (tmm) cc_final: 0.8222 (ttt) REVERT: O 63 LYS cc_start: 0.9310 (tppt) cc_final: 0.8908 (tppt) REVERT: O 137 THR cc_start: 0.8355 (t) cc_final: 0.8027 (t) REVERT: O 139 LYS cc_start: 0.9144 (ttpp) cc_final: 0.8886 (ttpp) REVERT: O 159 GLU cc_start: 0.7920 (pt0) cc_final: 0.7578 (pt0) REVERT: O 183 ARG cc_start: 0.8833 (mtm-85) cc_final: 0.8562 (mtp180) REVERT: P 47 LEU cc_start: 0.9451 (tp) cc_final: 0.9176 (tp) REVERT: P 48 MET cc_start: 0.8644 (tmm) cc_final: 0.8331 (tmm) REVERT: P 67 MET cc_start: 0.9018 (mtp) cc_final: 0.8601 (mtp) REVERT: P 137 THR cc_start: 0.8620 (t) cc_final: 0.8387 (t) REVERT: P 139 LYS cc_start: 0.8890 (ttpp) cc_final: 0.8605 (ttpt) REVERT: P 148 ASN cc_start: 0.9174 (p0) cc_final: 0.8594 (p0) REVERT: P 150 THR cc_start: 0.9068 (m) cc_final: 0.8430 (p) REVERT: P 155 ASN cc_start: 0.8944 (m-40) cc_final: 0.8113 (m110) REVERT: P 183 ARG cc_start: 0.9190 (mtm-85) cc_final: 0.8833 (mtp180) REVERT: Q 53 TYR cc_start: 0.9558 (t80) cc_final: 0.9253 (t80) REVERT: Q 69 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8080 (mm-30) REVERT: Q 92 GLN cc_start: 0.8292 (tt0) cc_final: 0.7363 (pp30) REVERT: Q 136 GLN cc_start: 0.8701 (tp40) cc_final: 0.8466 (mm-40) REVERT: Q 159 GLU cc_start: 0.7547 (pt0) cc_final: 0.7322 (pt0) REVERT: Q 162 GLN cc_start: 0.9076 (tm-30) cc_final: 0.7986 (tp40) REVERT: Q 182 TYR cc_start: 0.9518 (t80) cc_final: 0.9281 (t80) REVERT: R 38 LYS cc_start: 0.9161 (tttm) cc_final: 0.8863 (ttmm) REVERT: R 47 LEU cc_start: 0.9328 (tp) cc_final: 0.9033 (tp) REVERT: R 48 MET cc_start: 0.8902 (tmm) cc_final: 0.8316 (tmm) REVERT: R 67 MET cc_start: 0.8810 (mtp) cc_final: 0.8414 (mtm) REVERT: R 87 LYS cc_start: 0.8738 (mmtt) cc_final: 0.8415 (mmmt) REVERT: R 88 ILE cc_start: 0.8502 (mt) cc_final: 0.7999 (mt) REVERT: R 90 ASP cc_start: 0.7793 (m-30) cc_final: 0.7394 (m-30) REVERT: R 92 GLN cc_start: 0.7126 (pp30) cc_final: 0.6753 (pm20) REVERT: R 142 ILE cc_start: 0.8926 (tt) cc_final: 0.8539 (tt) REVERT: R 147 ASN cc_start: 0.9209 (m-40) cc_final: 0.8870 (m-40) REVERT: R 155 ASN cc_start: 0.9263 (m-40) cc_final: 0.8984 (m110) REVERT: R 174 ARG cc_start: 0.8509 (ttt180) cc_final: 0.8080 (ttt180) REVERT: R 175 SER cc_start: 0.9480 (p) cc_final: 0.9232 (p) REVERT: S 31 ASP cc_start: 0.8698 (t70) cc_final: 0.8145 (t0) REVERT: S 52 MET cc_start: 0.9035 (mtp) cc_final: 0.8752 (mtm) REVERT: S 54 GLN cc_start: 0.8281 (tt0) cc_final: 0.7947 (tt0) REVERT: S 58 ASP cc_start: 0.8441 (m-30) cc_final: 0.8206 (m-30) REVERT: S 68 ASN cc_start: 0.9588 (t0) cc_final: 0.9202 (t0) REVERT: S 96 ASP cc_start: 0.8147 (t0) cc_final: 0.7372 (t0) REVERT: S 102 GLN cc_start: 0.7955 (pm20) cc_final: 0.7647 (pm20) REVERT: S 113 ASP cc_start: 0.7190 (m-30) cc_final: 0.6700 (m-30) REVERT: S 137 THR cc_start: 0.9066 (t) cc_final: 0.8720 (t) REVERT: S 142 ILE cc_start: 0.9152 (tt) cc_final: 0.8884 (tt) REVERT: S 162 GLN cc_start: 0.9092 (tm-30) cc_final: 0.8518 (tm-30) REVERT: T 27 MET cc_start: 0.8047 (mtp) cc_final: 0.6869 (ttm) REVERT: T 57 SER cc_start: 0.9665 (OUTLIER) cc_final: 0.9223 (p) REVERT: T 80 MET cc_start: 0.8515 (mmt) cc_final: 0.8014 (mmp) REVERT: T 147 ASN cc_start: 0.8617 (m-40) cc_final: 0.8372 (t0) REVERT: T 172 SER cc_start: 0.9090 (t) cc_final: 0.8352 (t) REVERT: T 176 ASP cc_start: 0.7951 (m-30) cc_final: 0.7550 (m-30) REVERT: U 38 LYS cc_start: 0.9433 (tttm) cc_final: 0.9013 (ttmm) REVERT: U 68 ASN cc_start: 0.9539 (t0) cc_final: 0.9300 (t0) REVERT: U 78 GLN cc_start: 0.8551 (pt0) cc_final: 0.8245 (pt0) REVERT: U 80 MET cc_start: 0.8427 (mmp) cc_final: 0.8198 (mmp) REVERT: U 90 ASP cc_start: 0.7617 (m-30) cc_final: 0.7360 (m-30) REVERT: U 96 ASP cc_start: 0.8256 (t0) cc_final: 0.7748 (t0) REVERT: U 115 ARG cc_start: 0.7028 (mmp80) cc_final: 0.6764 (mmt-90) REVERT: U 137 THR cc_start: 0.8754 (t) cc_final: 0.8450 (t) REVERT: U 147 ASN cc_start: 0.8883 (m-40) cc_final: 0.8399 (t0) REVERT: U 159 GLU cc_start: 0.7391 (pt0) cc_final: 0.6795 (pt0) REVERT: U 162 GLN cc_start: 0.8936 (tm-30) cc_final: 0.8563 (tp40) REVERT: U 174 ARG cc_start: 0.8847 (ttp80) cc_final: 0.8625 (ttp80) REVERT: V 27 MET cc_start: 0.8127 (mtp) cc_final: 0.7047 (ttm) REVERT: V 31 ASP cc_start: 0.8805 (t0) cc_final: 0.8344 (t0) REVERT: V 34 ASP cc_start: 0.7976 (m-30) cc_final: 0.7733 (m-30) REVERT: V 48 MET cc_start: 0.8637 (tmm) cc_final: 0.8073 (tmm) REVERT: V 72 LYS cc_start: 0.9118 (ttpp) cc_final: 0.8721 (ttpp) REVERT: V 96 ASP cc_start: 0.8202 (t0) cc_final: 0.7968 (t70) REVERT: V 127 ASN cc_start: 0.8337 (OUTLIER) cc_final: 0.7923 (p0) REVERT: V 165 ASN cc_start: 0.9299 (m-40) cc_final: 0.9046 (m-40) REVERT: W 31 ASP cc_start: 0.8465 (t70) cc_final: 0.8009 (t70) REVERT: W 38 LYS cc_start: 0.9482 (tttm) cc_final: 0.8988 (ttmm) REVERT: W 48 MET cc_start: 0.8372 (tmm) cc_final: 0.7461 (ttm) REVERT: W 72 LYS cc_start: 0.8228 (ttpp) cc_final: 0.8023 (ttpp) REVERT: W 96 ASP cc_start: 0.8179 (t0) cc_final: 0.7824 (t70) REVERT: W 139 LYS cc_start: 0.8918 (ttpp) cc_final: 0.8498 (ttmt) REVERT: W 157 GLN cc_start: 0.9352 (tp40) cc_final: 0.9051 (tp40) REVERT: X 53 TYR cc_start: 0.9160 (t80) cc_final: 0.8466 (t80) REVERT: X 68 ASN cc_start: 0.9294 (t0) cc_final: 0.8665 (t0) REVERT: X 72 LYS cc_start: 0.8411 (ttpp) cc_final: 0.8189 (mmtt) REVERT: X 85 ASP cc_start: 0.8701 (m-30) cc_final: 0.8368 (m-30) REVERT: X 90 ASP cc_start: 0.8464 (m-30) cc_final: 0.8116 (m-30) REVERT: X 112 ASN cc_start: 0.8592 (m-40) cc_final: 0.7275 (p0) REVERT: X 113 ASP cc_start: 0.7954 (m-30) cc_final: 0.7129 (m-30) REVERT: X 134 ASP cc_start: 0.7258 (t0) cc_final: 0.6911 (m-30) REVERT: X 142 ILE cc_start: 0.9113 (tt) cc_final: 0.8718 (tt) REVERT: X 148 ASN cc_start: 0.8185 (p0) cc_final: 0.7832 (p0) REVERT: X 157 GLN cc_start: 0.8843 (tp-100) cc_final: 0.8413 (tp40) REVERT: X 158 LEU cc_start: 0.8554 (mm) cc_final: 0.8098 (mt) REVERT: X 159 GLU cc_start: 0.7441 (pt0) cc_final: 0.7197 (pt0) REVERT: X 162 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7068 (mp10) REVERT: Y 24 LEU cc_start: 0.8885 (mt) cc_final: 0.8661 (mt) REVERT: Y 30 ASP cc_start: 0.8877 (p0) cc_final: 0.8620 (p0) REVERT: Y 31 ASP cc_start: 0.8981 (t0) cc_final: 0.8709 (t0) REVERT: Y 33 ILE cc_start: 0.9245 (mt) cc_final: 0.8889 (mt) REVERT: Y 34 ASP cc_start: 0.8810 (m-30) cc_final: 0.8374 (m-30) REVERT: Y 37 ASN cc_start: 0.9358 (m-40) cc_final: 0.9095 (m-40) REVERT: Y 43 GLN cc_start: 0.9503 (mm110) cc_final: 0.8902 (mm110) REVERT: Y 54 GLN cc_start: 0.7243 (tt0) cc_final: 0.6794 (tt0) REVERT: Y 58 ASP cc_start: 0.8343 (m-30) cc_final: 0.7859 (m-30) REVERT: Y 150 THR cc_start: 0.9096 (p) cc_final: 0.8164 (m) REVERT: Y 154 ASN cc_start: 0.9555 (m-40) cc_final: 0.8897 (m-40) REVERT: Y 165 ASN cc_start: 0.9314 (m-40) cc_final: 0.9074 (m110) REVERT: Y 181 GLN cc_start: 0.8690 (tt0) cc_final: 0.8376 (tt0) REVERT: Y 183 ARG cc_start: 0.9386 (mtm-85) cc_final: 0.9165 (mtm110) REVERT: Z 30 ASP cc_start: 0.8676 (p0) cc_final: 0.8342 (p0) REVERT: Z 34 ASP cc_start: 0.8367 (m-30) cc_final: 0.7704 (m-30) REVERT: Z 72 LYS cc_start: 0.8776 (ttpp) cc_final: 0.8460 (ttpt) REVERT: Z 87 LYS cc_start: 0.9026 (mmtt) cc_final: 0.8735 (mmtm) REVERT: Z 96 ASP cc_start: 0.8362 (t0) cc_final: 0.8107 (t0) REVERT: Z 123 ILE cc_start: 0.9169 (mt) cc_final: 0.8709 (mm) REVERT: Z 142 ILE cc_start: 0.8731 (tt) cc_final: 0.8483 (tt) REVERT: Z 162 GLN cc_start: 0.9056 (tp40) cc_final: 0.8769 (tp40) REVERT: Z 172 SER cc_start: 0.9196 (t) cc_final: 0.8876 (t) REVERT: Z 174 ARG cc_start: 0.8696 (ttt180) cc_final: 0.8105 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8707 (tt0) cc_final: 0.8410 (tt0) REVERT: a 27 MET cc_start: 0.7957 (ttm) cc_final: 0.7534 (ttm) REVERT: a 34 ASP cc_start: 0.8495 (m-30) cc_final: 0.8193 (m-30) REVERT: a 37 ASN cc_start: 0.9226 (m-40) cc_final: 0.8843 (m-40) REVERT: a 43 GLN cc_start: 0.9400 (mm110) cc_final: 0.9196 (mm-40) REVERT: a 68 ASN cc_start: 0.9672 (t0) cc_final: 0.9424 (t0) REVERT: a 69 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7544 (mm-30) REVERT: a 115 ARG cc_start: 0.8164 (tpp-160) cc_final: 0.7941 (tpp-160) REVERT: b 42 PHE cc_start: 0.9063 (m-80) cc_final: 0.8765 (m-80) REVERT: b 68 ASN cc_start: 0.9547 (t0) cc_final: 0.9205 (t0) REVERT: b 82 ASN cc_start: 0.9323 (m-40) cc_final: 0.9038 (m110) REVERT: b 90 ASP cc_start: 0.8102 (m-30) cc_final: 0.7826 (m-30) REVERT: b 165 ASN cc_start: 0.9285 (m-40) cc_final: 0.8590 (m110) REVERT: b 172 SER cc_start: 0.9344 (t) cc_final: 0.9105 (t) REVERT: b 174 ARG cc_start: 0.8473 (ttt180) cc_final: 0.8118 (ttp80) REVERT: b 180 LEU cc_start: 0.8876 (tp) cc_final: 0.8498 (tp) REVERT: b 184 THR cc_start: 0.9063 (m) cc_final: 0.8723 (m) outliers start: 203 outliers final: 119 residues processed: 2330 average time/residue: 0.1987 time to fit residues: 771.9471 Evaluate side-chains 2164 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 2029 time to evaluate : 1.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 161 GLN Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 75 THR Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 162 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 162 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 162 GLN Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 169 LEU Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 71 SER Chi-restraints excluded: chain K residue 75 THR Chi-restraints excluded: chain K residue 123 ILE Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 172 SER Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 156 SER Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 151 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 75 THR Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 156 SER Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain R residue 75 THR Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 161 GLN Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain U residue 75 THR Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain V residue 88 ILE Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 127 ASN Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain V residue 160 ILE Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain Y residue 46 ILE Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 151 THR Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 158 LEU Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain b residue 111 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 368 optimal weight: 1.9990 chunk 77 optimal weight: 0.9990 chunk 61 optimal weight: 9.9990 chunk 126 optimal weight: 0.9980 chunk 330 optimal weight: 0.0670 chunk 284 optimal weight: 1.9990 chunk 390 optimal weight: 4.9990 chunk 422 optimal weight: 0.9990 chunk 57 optimal weight: 1.9990 chunk 357 optimal weight: 8.9990 chunk 428 optimal weight: 1.9990 overall best weight: 1.0124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 178 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 ASN C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 ASN E 92 GLN E 181 GLN F 92 GLN F 127 ASN G 43 GLN G 68 ASN H 127 ASN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 43 GLN I 68 ASN I 148 ASN ** J 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN J 162 GLN ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN L 54 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN M 92 GLN M 127 ASN M 162 GLN ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 43 GLN N 82 ASN ** N 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 165 ASN ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN ** P 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 157 GLN P 178 GLN Q 68 ASN R 54 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN ** R 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 78 GLN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 68 ASN T 154 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 82 ASN U 162 GLN V 56 GLN V 68 ASN V 78 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 154 ASN ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 68 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN Z 154 ASN ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 ASN ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.140478 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.108002 restraints weight = 57548.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.110914 restraints weight = 25331.335| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.112682 restraints weight = 15473.028| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.113620 restraints weight = 11859.880| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.113931 restraints weight = 10456.611| |-----------------------------------------------------------------------------| r_work (final): 0.3309 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8370 moved from start: 0.3928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 36484 Z= 0.151 Angle : 0.614 8.229 49280 Z= 0.326 Chirality : 0.039 0.178 5908 Planarity : 0.004 0.059 6468 Dihedral : 8.000 85.282 5032 Min Nonbonded Distance : 2.299 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.89 % Favored : 93.11 % Rotamer: Outliers : 6.35 % Allowed : 24.31 % Favored : 69.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.46 (0.12), residues: 4732 helix: -0.32 (0.09), residues: 3416 sheet: None (None), residues: 0 loop : -2.50 (0.16), residues: 1316 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG b 183 TYR 0.020 0.001 TYR V 182 PHE 0.020 0.001 PHE R 64 Details of bonding type rmsd covalent geometry : bond 0.00319 (36484) covalent geometry : angle 0.61376 (49280) hydrogen bonds : bond 0.05601 ( 2156) hydrogen bonds : angle 5.00664 ( 6468) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2300 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 256 poor density : 2044 time to evaluate : 1.145 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: A 31 ASP cc_start: 0.8876 (OUTLIER) cc_final: 0.8675 (m-30) REVERT: A 37 ASN cc_start: 0.9325 (m-40) cc_final: 0.8998 (m-40) REVERT: A 48 MET cc_start: 0.8811 (tmm) cc_final: 0.8464 (tmm) REVERT: A 53 TYR cc_start: 0.9245 (t80) cc_final: 0.8909 (t80) REVERT: A 67 MET cc_start: 0.8357 (mtp) cc_final: 0.8063 (mtp) REVERT: A 82 ASN cc_start: 0.8568 (m-40) cc_final: 0.8327 (m110) REVERT: A 96 ASP cc_start: 0.7448 (p0) cc_final: 0.7224 (p0) REVERT: A 112 ASN cc_start: 0.8842 (m-40) cc_final: 0.7940 (p0) REVERT: A 134 ASP cc_start: 0.7169 (t0) cc_final: 0.6925 (m-30) REVERT: A 147 ASN cc_start: 0.9198 (m-40) cc_final: 0.8820 (m-40) REVERT: A 150 THR cc_start: 0.8968 (p) cc_final: 0.8648 (t) REVERT: A 155 ASN cc_start: 0.9400 (m-40) cc_final: 0.9061 (t0) REVERT: A 162 GLN cc_start: 0.8561 (tm-30) cc_final: 0.8130 (tp-100) REVERT: B 48 MET cc_start: 0.8470 (tmm) cc_final: 0.7839 (ttp) REVERT: B 82 ASN cc_start: 0.9053 (m-40) cc_final: 0.8578 (m-40) REVERT: B 90 ASP cc_start: 0.8866 (m-30) cc_final: 0.8541 (m-30) REVERT: B 108 ILE cc_start: 0.8999 (mt) cc_final: 0.8697 (mt) REVERT: B 113 ASP cc_start: 0.7306 (m-30) cc_final: 0.6780 (m-30) REVERT: B 157 GLN cc_start: 0.8974 (tp-100) cc_final: 0.8368 (tp40) REVERT: B 162 GLN cc_start: 0.8763 (tm-30) cc_final: 0.8480 (tm-30) REVERT: B 169 LEU cc_start: 0.9324 (mt) cc_final: 0.9031 (mt) REVERT: C 64 PHE cc_start: 0.9280 (m-10) cc_final: 0.9070 (m-80) REVERT: C 79 LYS cc_start: 0.9215 (ttmt) cc_final: 0.9006 (ttpt) REVERT: C 82 ASN cc_start: 0.8522 (m-40) cc_final: 0.8000 (m-40) REVERT: C 92 GLN cc_start: 0.8573 (tt0) cc_final: 0.7045 (tm-30) REVERT: C 96 ASP cc_start: 0.7673 (t70) cc_final: 0.7342 (p0) REVERT: C 108 ILE cc_start: 0.8521 (mp) cc_final: 0.8286 (mp) REVERT: C 113 ASP cc_start: 0.7182 (m-30) cc_final: 0.6005 (m-30) REVERT: C 145 LYS cc_start: 0.8742 (tppp) cc_final: 0.8413 (ttmt) REVERT: C 189 SER cc_start: 0.8794 (m) cc_final: 0.8187 (p) REVERT: D 48 MET cc_start: 0.8565 (tmm) cc_final: 0.7687 (ttt) REVERT: D 67 MET cc_start: 0.7920 (mtm) cc_final: 0.7686 (mtm) REVERT: D 73 GLU cc_start: 0.8680 (tt0) cc_final: 0.8316 (tt0) REVERT: D 82 ASN cc_start: 0.9127 (m-40) cc_final: 0.8907 (m-40) REVERT: D 92 GLN cc_start: 0.8471 (tt0) cc_final: 0.7624 (tm-30) REVERT: D 135 LEU cc_start: 0.8437 (mt) cc_final: 0.8146 (mp) REVERT: D 142 ILE cc_start: 0.9147 (tt) cc_final: 0.8802 (tt) REVERT: E 38 LYS cc_start: 0.9125 (tttm) cc_final: 0.8873 (tttp) REVERT: E 96 ASP cc_start: 0.7874 (t0) cc_final: 0.6982 (p0) REVERT: E 108 ILE cc_start: 0.8998 (mt) cc_final: 0.8761 (mp) REVERT: E 113 ASP cc_start: 0.7868 (m-30) cc_final: 0.7403 (m-30) REVERT: E 136 GLN cc_start: 0.8450 (tp40) cc_final: 0.8045 (tp40) REVERT: E 142 ILE cc_start: 0.9109 (tt) cc_final: 0.8779 (tt) REVERT: E 174 ARG cc_start: 0.8708 (ttt-90) cc_final: 0.8409 (ttp80) REVERT: F 27 MET cc_start: 0.8551 (mtp) cc_final: 0.8252 (mtp) REVERT: F 48 MET cc_start: 0.8737 (tmm) cc_final: 0.8341 (tmm) REVERT: F 54 GLN cc_start: 0.7740 (tt0) cc_final: 0.7101 (tt0) REVERT: F 57 SER cc_start: 0.9443 (t) cc_final: 0.9186 (p) REVERT: F 58 ASP cc_start: 0.8226 (m-30) cc_final: 0.7517 (m-30) REVERT: F 113 ASP cc_start: 0.7551 (m-30) cc_final: 0.7000 (m-30) REVERT: F 142 ILE cc_start: 0.9263 (tt) cc_final: 0.9049 (tt) REVERT: F 148 ASN cc_start: 0.8456 (p0) cc_final: 0.8180 (p0) REVERT: F 174 ARG cc_start: 0.8442 (ttt180) cc_final: 0.8172 (ttp80) REVERT: F 183 ARG cc_start: 0.9043 (mtm-85) cc_final: 0.8227 (mtp180) REVERT: F 185 ILE cc_start: 0.9059 (mt) cc_final: 0.8821 (mt) REVERT: G 48 MET cc_start: 0.8750 (tmm) cc_final: 0.8529 (tmm) REVERT: G 53 TYR cc_start: 0.9348 (t80) cc_final: 0.8466 (t80) REVERT: G 54 GLN cc_start: 0.7959 (tt0) cc_final: 0.7713 (tt0) REVERT: G 113 ASP cc_start: 0.8304 (m-30) cc_final: 0.7384 (m-30) REVERT: G 139 LYS cc_start: 0.8791 (ttpp) cc_final: 0.8098 (ttmt) REVERT: G 162 GLN cc_start: 0.8637 (tm-30) cc_final: 0.8221 (tm-30) REVERT: G 181 GLN cc_start: 0.8289 (tt0) cc_final: 0.8002 (tt0) REVERT: H 34 ASP cc_start: 0.8219 (m-30) cc_final: 0.7879 (m-30) REVERT: H 60 SER cc_start: 0.9271 (m) cc_final: 0.8623 (t) REVERT: H 72 LYS cc_start: 0.9420 (ttpp) cc_final: 0.9205 (ttpp) REVERT: H 85 ASP cc_start: 0.8815 (m-30) cc_final: 0.8305 (m-30) REVERT: H 87 LYS cc_start: 0.8918 (mmtt) cc_final: 0.8492 (mmmt) REVERT: H 96 ASP cc_start: 0.8173 (t0) cc_final: 0.7921 (t0) REVERT: H 113 ASP cc_start: 0.8196 (m-30) cc_final: 0.7679 (m-30) REVERT: H 142 ILE cc_start: 0.9194 (tt) cc_final: 0.8803 (tt) REVERT: H 159 GLU cc_start: 0.7503 (pt0) cc_final: 0.7244 (pt0) REVERT: H 190 LEU cc_start: 0.9459 (mt) cc_final: 0.9133 (mt) REVERT: I 48 MET cc_start: 0.8441 (tmm) cc_final: 0.8181 (tmm) REVERT: I 92 GLN cc_start: 0.8603 (pt0) cc_final: 0.8236 (pt0) REVERT: I 150 THR cc_start: 0.8660 (OUTLIER) cc_final: 0.8227 (t) REVERT: I 154 ASN cc_start: 0.8906 (m-40) cc_final: 0.8502 (m-40) REVERT: I 162 GLN cc_start: 0.8865 (tm-30) cc_final: 0.8566 (tm-30) REVERT: J 34 ASP cc_start: 0.8296 (m-30) cc_final: 0.8089 (m-30) REVERT: J 61 ILE cc_start: 0.9535 (OUTLIER) cc_final: 0.9331 (mp) REVERT: J 85 ASP cc_start: 0.8375 (m-30) cc_final: 0.8118 (m-30) REVERT: J 108 ILE cc_start: 0.9221 (mt) cc_final: 0.8856 (pt) REVERT: J 162 GLN cc_start: 0.9233 (OUTLIER) cc_final: 0.8979 (tm-30) REVERT: K 30 ASP cc_start: 0.8000 (p0) cc_final: 0.7607 (p0) REVERT: K 33 ILE cc_start: 0.9506 (mt) cc_final: 0.8931 (mt) REVERT: K 37 ASN cc_start: 0.9262 (m-40) cc_final: 0.8606 (m110) REVERT: K 64 PHE cc_start: 0.9063 (m-10) cc_final: 0.8828 (m-80) REVERT: K 78 GLN cc_start: 0.8186 (pt0) cc_final: 0.7760 (pt0) REVERT: K 82 ASN cc_start: 0.8843 (m-40) cc_final: 0.8465 (m-40) REVERT: K 113 ASP cc_start: 0.7427 (m-30) cc_final: 0.6791 (m-30) REVERT: K 120 ILE cc_start: 0.5881 (mm) cc_final: 0.5427 (mm) REVERT: K 142 ILE cc_start: 0.8832 (tt) cc_final: 0.8343 (tt) REVERT: K 159 GLU cc_start: 0.7481 (pt0) cc_final: 0.7194 (pt0) REVERT: K 166 THR cc_start: 0.9359 (t) cc_final: 0.9142 (p) REVERT: K 169 LEU cc_start: 0.9114 (mt) cc_final: 0.8614 (mp) REVERT: K 176 ASP cc_start: 0.8334 (m-30) cc_final: 0.7981 (m-30) REVERT: L 38 LYS cc_start: 0.9192 (tttm) cc_final: 0.8853 (ttmm) REVERT: L 51 TYR cc_start: 0.8735 (t80) cc_final: 0.8512 (t80) REVERT: L 60 SER cc_start: 0.9494 (m) cc_final: 0.9114 (m) REVERT: L 78 GLN cc_start: 0.7956 (pm20) cc_final: 0.7744 (pm20) REVERT: L 98 ASN cc_start: 0.6726 (OUTLIER) cc_final: 0.6043 (p0) REVERT: L 113 ASP cc_start: 0.7822 (m-30) cc_final: 0.7296 (m-30) REVERT: L 118 ILE cc_start: 0.8990 (mt) cc_final: 0.8549 (tp) REVERT: L 137 THR cc_start: 0.9117 (t) cc_final: 0.8901 (t) REVERT: L 148 ASN cc_start: 0.8963 (p0) cc_final: 0.8680 (p0) REVERT: L 150 THR cc_start: 0.8958 (p) cc_final: 0.8662 (m) REVERT: M 31 ASP cc_start: 0.9058 (OUTLIER) cc_final: 0.8616 (m-30) REVERT: M 79 LYS cc_start: 0.8489 (ttmt) cc_final: 0.8229 (ttpp) REVERT: M 87 LYS cc_start: 0.8904 (mmtt) cc_final: 0.8437 (mmmt) REVERT: M 90 ASP cc_start: 0.8012 (m-30) cc_final: 0.7294 (m-30) REVERT: M 113 ASP cc_start: 0.6583 (m-30) cc_final: 0.6299 (m-30) REVERT: M 162 GLN cc_start: 0.9322 (OUTLIER) cc_final: 0.8624 (tm-30) REVERT: M 169 LEU cc_start: 0.9381 (mt) cc_final: 0.8873 (mt) REVERT: M 181 GLN cc_start: 0.8575 (tt0) cc_final: 0.7746 (tt0) REVERT: N 87 LYS cc_start: 0.8414 (mmtt) cc_final: 0.8179 (mmmt) REVERT: N 88 ILE cc_start: 0.8769 (mt) cc_final: 0.8189 (mt) REVERT: N 90 ASP cc_start: 0.7835 (m-30) cc_final: 0.7565 (m-30) REVERT: N 142 ILE cc_start: 0.8879 (tt) cc_final: 0.8623 (tt) REVERT: N 147 ASN cc_start: 0.8992 (m-40) cc_final: 0.8143 (t0) REVERT: N 155 ASN cc_start: 0.9128 (m-40) cc_final: 0.8780 (m110) REVERT: N 157 GLN cc_start: 0.9110 (tp-100) cc_final: 0.8807 (mm-40) REVERT: N 161 GLN cc_start: 0.8904 (tt0) cc_final: 0.8655 (tt0) REVERT: O 36 PHE cc_start: 0.9457 (m-10) cc_final: 0.9027 (m-10) REVERT: O 137 THR cc_start: 0.8532 (t) cc_final: 0.8302 (t) REVERT: P 47 LEU cc_start: 0.9383 (tp) cc_final: 0.9060 (tp) REVERT: P 48 MET cc_start: 0.8725 (tmm) cc_final: 0.8355 (tmm) REVERT: P 118 ILE cc_start: 0.8855 (mt) cc_final: 0.8423 (tp) REVERT: P 137 THR cc_start: 0.8618 (t) cc_final: 0.8329 (t) REVERT: P 148 ASN cc_start: 0.9045 (p0) cc_final: 0.8713 (p0) REVERT: Q 30 ASP cc_start: 0.8243 (p0) cc_final: 0.7988 (p0) REVERT: Q 53 TYR cc_start: 0.9508 (t80) cc_final: 0.9132 (t80) REVERT: Q 63 LYS cc_start: 0.9189 (tptt) cc_final: 0.8776 (tptm) REVERT: Q 68 ASN cc_start: 0.8923 (t160) cc_final: 0.8527 (t0) REVERT: Q 136 GLN cc_start: 0.8734 (tp40) cc_final: 0.8406 (mm110) REVERT: Q 154 ASN cc_start: 0.9640 (m110) cc_final: 0.8615 (m-40) REVERT: Q 162 GLN cc_start: 0.9059 (tm-30) cc_final: 0.7914 (tp40) REVERT: R 30 ASP cc_start: 0.7980 (p0) cc_final: 0.7748 (p0) REVERT: R 38 LYS cc_start: 0.9394 (tttm) cc_final: 0.8947 (ttmm) REVERT: R 47 LEU cc_start: 0.9371 (tp) cc_final: 0.9043 (tp) REVERT: R 48 MET cc_start: 0.8686 (tmm) cc_final: 0.8156 (tmm) REVERT: R 87 LYS cc_start: 0.8793 (mmtt) cc_final: 0.8407 (mmmt) REVERT: R 88 ILE cc_start: 0.8408 (mt) cc_final: 0.7961 (mt) REVERT: R 90 ASP cc_start: 0.7857 (m-30) cc_final: 0.7271 (m-30) REVERT: R 92 GLN cc_start: 0.7041 (OUTLIER) cc_final: 0.6567 (pm20) REVERT: R 162 GLN cc_start: 0.9202 (OUTLIER) cc_final: 0.8054 (tm130) REVERT: S 29 LYS cc_start: 0.8760 (tttm) cc_final: 0.8417 (tttm) REVERT: S 48 MET cc_start: 0.8541 (tmm) cc_final: 0.8094 (tmm) REVERT: S 52 MET cc_start: 0.8927 (mtp) cc_final: 0.8505 (mtm) REVERT: S 54 GLN cc_start: 0.8277 (tt0) cc_final: 0.7946 (tt0) REVERT: S 68 ASN cc_start: 0.9553 (t0) cc_final: 0.9317 (t0) REVERT: S 96 ASP cc_start: 0.7909 (t0) cc_final: 0.7486 (t0) REVERT: S 102 GLN cc_start: 0.7811 (pm20) cc_final: 0.7483 (pm20) REVERT: S 137 THR cc_start: 0.9030 (t) cc_final: 0.8671 (t) REVERT: S 142 ILE cc_start: 0.9154 (tt) cc_final: 0.8872 (tt) REVERT: S 162 GLN cc_start: 0.9114 (tm-30) cc_final: 0.8426 (tm-30) REVERT: S 176 ASP cc_start: 0.8494 (m-30) cc_final: 0.8111 (m-30) REVERT: T 27 MET cc_start: 0.8151 (mtp) cc_final: 0.7169 (ttm) REVERT: T 31 ASP cc_start: 0.8729 (t0) cc_final: 0.8319 (t0) REVERT: T 57 SER cc_start: 0.9611 (OUTLIER) cc_final: 0.9197 (p) REVERT: T 80 MET cc_start: 0.8569 (mmt) cc_final: 0.8097 (mmp) REVERT: T 87 LYS cc_start: 0.8549 (mmtm) cc_final: 0.8296 (mmmm) REVERT: T 147 ASN cc_start: 0.8544 (m-40) cc_final: 0.8290 (t0) REVERT: T 158 LEU cc_start: 0.8562 (OUTLIER) cc_final: 0.8328 (mt) REVERT: T 176 ASP cc_start: 0.7943 (m-30) cc_final: 0.7568 (m-30) REVERT: U 31 ASP cc_start: 0.8920 (t70) cc_final: 0.8691 (t70) REVERT: U 38 LYS cc_start: 0.9452 (tttm) cc_final: 0.9042 (ttmm) REVERT: U 90 ASP cc_start: 0.8026 (m-30) cc_final: 0.7721 (m-30) REVERT: U 96 ASP cc_start: 0.8275 (t0) cc_final: 0.7734 (t0) REVERT: U 137 THR cc_start: 0.8779 (t) cc_final: 0.8475 (t) REVERT: U 147 ASN cc_start: 0.9016 (m-40) cc_final: 0.8444 (t0) REVERT: U 154 ASN cc_start: 0.9023 (m-40) cc_final: 0.8774 (m110) REVERT: U 159 GLU cc_start: 0.7179 (pt0) cc_final: 0.6852 (pt0) REVERT: U 162 GLN cc_start: 0.9012 (OUTLIER) cc_final: 0.8516 (tp40) REVERT: V 27 MET cc_start: 0.8150 (mtp) cc_final: 0.7034 (ttm) REVERT: V 29 LYS cc_start: 0.8750 (ttmt) cc_final: 0.8444 (ttmm) REVERT: V 31 ASP cc_start: 0.8887 (t0) cc_final: 0.8299 (t0) REVERT: V 34 ASP cc_start: 0.7855 (m-30) cc_final: 0.7586 (m-30) REVERT: V 85 ASP cc_start: 0.9226 (t0) cc_final: 0.9021 (t0) REVERT: V 96 ASP cc_start: 0.8004 (t0) cc_final: 0.7683 (t70) REVERT: V 113 ASP cc_start: 0.7708 (m-30) cc_final: 0.7244 (m-30) REVERT: V 155 ASN cc_start: 0.8895 (m-40) cc_final: 0.8141 (m110) REVERT: V 165 ASN cc_start: 0.9346 (m-40) cc_final: 0.9081 (m-40) REVERT: W 38 LYS cc_start: 0.9560 (tttm) cc_final: 0.9108 (ttmm) REVERT: W 48 MET cc_start: 0.8294 (tmm) cc_final: 0.7460 (ttm) REVERT: W 139 LYS cc_start: 0.8835 (ttpp) cc_final: 0.8478 (ttmt) REVERT: W 174 ARG cc_start: 0.8703 (ttp80) cc_final: 0.8451 (mtp180) REVERT: X 33 ILE cc_start: 0.9444 (mt) cc_final: 0.9208 (tt) REVERT: X 48 MET cc_start: 0.8931 (tmm) cc_final: 0.8646 (tmm) REVERT: X 53 TYR cc_start: 0.9273 (t80) cc_final: 0.8637 (t80) REVERT: X 60 SER cc_start: 0.9022 (m) cc_final: 0.8682 (t) REVERT: X 72 LYS cc_start: 0.8571 (ttpp) cc_final: 0.8219 (mmtt) REVERT: X 90 ASP cc_start: 0.8547 (m-30) cc_final: 0.8270 (m-30) REVERT: X 108 ILE cc_start: 0.9033 (OUTLIER) cc_final: 0.8803 (mt) REVERT: X 113 ASP cc_start: 0.8210 (m-30) cc_final: 0.7199 (m-30) REVERT: X 142 ILE cc_start: 0.9131 (tt) cc_final: 0.8744 (tt) REVERT: X 148 ASN cc_start: 0.8370 (p0) cc_final: 0.8124 (p0) REVERT: X 157 GLN cc_start: 0.8929 (tp-100) cc_final: 0.8497 (tp40) REVERT: X 174 ARG cc_start: 0.8922 (ttt180) cc_final: 0.8447 (ttp80) REVERT: Y 30 ASP cc_start: 0.8761 (p0) cc_final: 0.8272 (p0) REVERT: Y 31 ASP cc_start: 0.8982 (t0) cc_final: 0.8673 (t0) REVERT: Y 33 ILE cc_start: 0.9163 (mt) cc_final: 0.8948 (mt) REVERT: Y 34 ASP cc_start: 0.8805 (m-30) cc_final: 0.8560 (m-30) REVERT: Y 43 GLN cc_start: 0.9467 (mm110) cc_final: 0.8881 (mm110) REVERT: Y 54 GLN cc_start: 0.7373 (tt0) cc_final: 0.6891 (tt0) REVERT: Y 58 ASP cc_start: 0.8331 (m-30) cc_final: 0.7852 (m-30) REVERT: Y 79 LYS cc_start: 0.9059 (ttpp) cc_final: 0.8838 (ttpp) REVERT: Y 85 ASP cc_start: 0.9337 (OUTLIER) cc_final: 0.9112 (t70) REVERT: Y 92 GLN cc_start: 0.7679 (pp30) cc_final: 0.7472 (pp30) REVERT: Y 123 ILE cc_start: 0.8302 (OUTLIER) cc_final: 0.8062 (mp) REVERT: Y 150 THR cc_start: 0.9196 (p) cc_final: 0.8299 (m) REVERT: Y 154 ASN cc_start: 0.9562 (m-40) cc_final: 0.8986 (m-40) REVERT: Y 161 GLN cc_start: 0.8741 (tt0) cc_final: 0.8323 (tt0) REVERT: Y 181 GLN cc_start: 0.8690 (tt0) cc_final: 0.8382 (tt0) REVERT: Y 183 ARG cc_start: 0.9268 (mtm-85) cc_final: 0.8852 (mtm110) REVERT: Z 30 ASP cc_start: 0.8730 (p0) cc_final: 0.8390 (p0) REVERT: Z 34 ASP cc_start: 0.8350 (m-30) cc_final: 0.7687 (m-30) REVERT: Z 48 MET cc_start: 0.7435 (ttm) cc_final: 0.7087 (ttt) REVERT: Z 66 ASP cc_start: 0.8258 (m-30) cc_final: 0.8004 (m-30) REVERT: Z 69 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7981 (mm-30) REVERT: Z 72 LYS cc_start: 0.8750 (ttpp) cc_final: 0.8341 (ttpp) REVERT: Z 73 GLU cc_start: 0.8671 (tt0) cc_final: 0.8302 (tt0) REVERT: Z 75 THR cc_start: 0.8806 (OUTLIER) cc_final: 0.8414 (t) REVERT: Z 87 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8984 (mmmt) REVERT: Z 96 ASP cc_start: 0.8153 (t0) cc_final: 0.7815 (t0) REVERT: Z 123 ILE cc_start: 0.9182 (mt) cc_final: 0.8563 (mm) REVERT: Z 142 ILE cc_start: 0.8811 (tt) cc_final: 0.8573 (tt) REVERT: Z 174 ARG cc_start: 0.8669 (ttt180) cc_final: 0.8264 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8639 (tt0) cc_final: 0.8411 (tt0) REVERT: Z 182 TYR cc_start: 0.9354 (t80) cc_final: 0.9106 (t80) REVERT: a 34 ASP cc_start: 0.8366 (m-30) cc_final: 0.8085 (m-30) REVERT: a 37 ASN cc_start: 0.9242 (m-40) cc_final: 0.8881 (m-40) REVERT: a 43 GLN cc_start: 0.9426 (mm110) cc_final: 0.9186 (mm-40) REVERT: a 69 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7834 (mm-30) REVERT: a 78 GLN cc_start: 0.8526 (pt0) cc_final: 0.8000 (pm20) REVERT: a 92 GLN cc_start: 0.7593 (pp30) cc_final: 0.7190 (pp30) REVERT: a 115 ARG cc_start: 0.8219 (tpp-160) cc_final: 0.7429 (tpp-160) REVERT: a 161 GLN cc_start: 0.9275 (tt0) cc_final: 0.9021 (tt0) REVERT: b 23 ASP cc_start: 0.8354 (t70) cc_final: 0.7608 (p0) REVERT: b 68 ASN cc_start: 0.9291 (t0) cc_final: 0.8841 (t0) REVERT: b 115 ARG cc_start: 0.7792 (tpp-160) cc_final: 0.5734 (mmt180) REVERT: b 157 GLN cc_start: 0.9344 (tp40) cc_final: 0.8774 (tp40) REVERT: b 165 ASN cc_start: 0.9447 (m-40) cc_final: 0.9014 (m110) REVERT: b 172 SER cc_start: 0.9398 (t) cc_final: 0.9124 (t) REVERT: b 174 ARG cc_start: 0.8479 (ttt180) cc_final: 0.8049 (ttp80) REVERT: b 180 LEU cc_start: 0.8902 (tp) cc_final: 0.8503 (tp) REVERT: b 184 THR cc_start: 0.9154 (m) cc_final: 0.8787 (m) outliers start: 256 outliers final: 162 residues processed: 2118 average time/residue: 0.2022 time to fit residues: 706.3935 Evaluate side-chains 2120 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 1942 time to evaluate : 1.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 148 ASN Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 111 ILE Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 127 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 123 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 162 GLN Chi-restraints excluded: chain J residue 169 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 172 SER Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 75 THR Chi-restraints excluded: chain R residue 92 GLN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 161 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 162 GLN Chi-restraints excluded: chain V residue 23 ASP Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 143 SER Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain V residue 160 ILE Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 123 ILE Chi-restraints excluded: chain Y residue 135 LEU Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Z residue 75 THR Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 155 ASN Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 88 ILE Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 323 optimal weight: 7.9990 chunk 315 optimal weight: 8.9990 chunk 274 optimal weight: 0.7980 chunk 156 optimal weight: 0.6980 chunk 27 optimal weight: 10.0000 chunk 364 optimal weight: 7.9990 chunk 305 optimal weight: 0.6980 chunk 147 optimal weight: 3.9990 chunk 219 optimal weight: 2.9990 chunk 468 optimal weight: 0.0770 chunk 416 optimal weight: 0.6980 overall best weight: 0.5938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 162 GLN B 178 GLN ** C 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN F 92 GLN G 56 GLN G 68 ASN I 148 ASN J 43 GLN J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN K 127 ASN L 54 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 181 GLN M 68 ASN M 92 GLN M 127 ASN ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN N 68 ASN N 82 ASN N 127 ASN O 168 ASN ** P 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 155 ASN P 161 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 78 GLN R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 68 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN V 56 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 165 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 ASN ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3705 r_free = 0.3705 target = 0.142429 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.110219 restraints weight = 57007.287| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.113119 restraints weight = 25317.037| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.114836 restraints weight = 15580.875| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.115669 restraints weight = 12048.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.116237 restraints weight = 10704.336| |-----------------------------------------------------------------------------| r_work (final): 0.3343 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 moved from start: 0.4346 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 36484 Z= 0.129 Angle : 0.588 7.114 49280 Z= 0.309 Chirality : 0.038 0.193 5908 Planarity : 0.004 0.066 6468 Dihedral : 7.649 87.584 5020 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.98 % Favored : 94.02 % Rotamer: Outliers : 5.23 % Allowed : 26.51 % Favored : 68.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.49 (0.12), residues: 4732 helix: 0.47 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.26 (0.16), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG a 183 TYR 0.022 0.001 TYR L 53 PHE 0.022 0.001 PHE P 64 Details of bonding type rmsd covalent geometry : bond 0.00270 (36484) covalent geometry : angle 0.58790 (49280) hydrogen bonds : bond 0.04980 ( 2156) hydrogen bonds : angle 4.75759 ( 6468) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2236 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 211 poor density : 2025 time to evaluate : 1.323 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: A 31 ASP cc_start: 0.8853 (OUTLIER) cc_final: 0.8628 (m-30) REVERT: A 37 ASN cc_start: 0.9286 (m-40) cc_final: 0.8890 (m-40) REVERT: A 53 TYR cc_start: 0.9246 (t80) cc_final: 0.8909 (t80) REVERT: A 68 ASN cc_start: 0.9182 (t0) cc_final: 0.8556 (t0) REVERT: A 78 GLN cc_start: 0.8164 (OUTLIER) cc_final: 0.7849 (mt0) REVERT: A 82 ASN cc_start: 0.8554 (m-40) cc_final: 0.8308 (m110) REVERT: A 96 ASP cc_start: 0.7471 (p0) cc_final: 0.7178 (p0) REVERT: A 112 ASN cc_start: 0.8767 (m-40) cc_final: 0.7828 (p0) REVERT: A 147 ASN cc_start: 0.9229 (m-40) cc_final: 0.8913 (m-40) REVERT: A 150 THR cc_start: 0.8996 (p) cc_final: 0.8651 (t) REVERT: A 155 ASN cc_start: 0.9397 (m-40) cc_final: 0.9059 (t0) REVERT: A 162 GLN cc_start: 0.8750 (tm-30) cc_final: 0.7304 (mp10) REVERT: A 174 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8303 (mtp180) REVERT: B 80 MET cc_start: 0.8266 (mmm) cc_final: 0.7086 (mmm) REVERT: B 82 ASN cc_start: 0.9032 (m-40) cc_final: 0.8556 (m-40) REVERT: B 90 ASP cc_start: 0.8886 (m-30) cc_final: 0.8641 (m-30) REVERT: B 108 ILE cc_start: 0.8981 (mt) cc_final: 0.8352 (mt) REVERT: B 113 ASP cc_start: 0.7404 (m-30) cc_final: 0.6845 (m-30) REVERT: B 157 GLN cc_start: 0.8963 (tp-100) cc_final: 0.8242 (tp40) REVERT: B 162 GLN cc_start: 0.8988 (OUTLIER) cc_final: 0.8602 (tm-30) REVERT: B 169 LEU cc_start: 0.9305 (mt) cc_final: 0.8983 (mt) REVERT: B 183 ARG cc_start: 0.8921 (mtm-85) cc_final: 0.8360 (mtp180) REVERT: C 82 ASN cc_start: 0.8571 (m-40) cc_final: 0.8087 (m-40) REVERT: C 85 ASP cc_start: 0.8636 (t0) cc_final: 0.8248 (t0) REVERT: C 92 GLN cc_start: 0.8650 (tt0) cc_final: 0.7197 (tm-30) REVERT: C 113 ASP cc_start: 0.7346 (m-30) cc_final: 0.6595 (m-30) REVERT: C 145 LYS cc_start: 0.8719 (tppp) cc_final: 0.8394 (ttmt) REVERT: C 168 ASN cc_start: 0.9331 (t0) cc_final: 0.8785 (t0) REVERT: D 29 LYS cc_start: 0.9088 (tptm) cc_final: 0.8867 (tptm) REVERT: D 48 MET cc_start: 0.8503 (tmm) cc_final: 0.8114 (ttp) REVERT: D 67 MET cc_start: 0.7739 (mtm) cc_final: 0.7503 (mtm) REVERT: D 73 GLU cc_start: 0.8615 (tt0) cc_final: 0.8316 (tt0) REVERT: D 79 LYS cc_start: 0.8823 (ttmm) cc_final: 0.8621 (tttp) REVERT: D 82 ASN cc_start: 0.8860 (m-40) cc_final: 0.8483 (m-40) REVERT: D 92 GLN cc_start: 0.8268 (tt0) cc_final: 0.7369 (tm-30) REVERT: D 134 ASP cc_start: 0.6989 (OUTLIER) cc_final: 0.6763 (p0) REVERT: D 142 ILE cc_start: 0.9136 (tt) cc_final: 0.8767 (tt) REVERT: D 181 GLN cc_start: 0.8605 (OUTLIER) cc_final: 0.8276 (pt0) REVERT: E 30 ASP cc_start: 0.8443 (m-30) cc_final: 0.8192 (m-30) REVERT: E 82 ASN cc_start: 0.8686 (m110) cc_final: 0.8483 (m-40) REVERT: E 96 ASP cc_start: 0.7799 (t0) cc_final: 0.7490 (t0) REVERT: E 108 ILE cc_start: 0.8985 (mt) cc_final: 0.8776 (mp) REVERT: E 113 ASP cc_start: 0.8040 (m-30) cc_final: 0.7519 (m-30) REVERT: E 142 ILE cc_start: 0.9093 (tt) cc_final: 0.8762 (tt) REVERT: E 174 ARG cc_start: 0.8675 (ttt-90) cc_final: 0.8338 (ttp80) REVERT: F 48 MET cc_start: 0.8506 (tmm) cc_final: 0.8250 (tmm) REVERT: F 57 SER cc_start: 0.9486 (t) cc_final: 0.9173 (p) REVERT: F 113 ASP cc_start: 0.7416 (m-30) cc_final: 0.6747 (m-30) REVERT: F 142 ILE cc_start: 0.9280 (tt) cc_final: 0.9061 (tt) REVERT: F 148 ASN cc_start: 0.8518 (p0) cc_final: 0.8167 (p0) REVERT: F 174 ARG cc_start: 0.8680 (ttt180) cc_final: 0.8189 (ttp80) REVERT: F 183 ARG cc_start: 0.8998 (mtm-85) cc_final: 0.8258 (mtp180) REVERT: G 54 GLN cc_start: 0.8139 (tt0) cc_final: 0.7799 (tt0) REVERT: G 113 ASP cc_start: 0.8395 (m-30) cc_final: 0.7507 (m-30) REVERT: G 162 GLN cc_start: 0.8929 (tm-30) cc_final: 0.8330 (tm-30) REVERT: G 181 GLN cc_start: 0.8229 (tt0) cc_final: 0.7776 (tt0) REVERT: H 34 ASP cc_start: 0.8132 (m-30) cc_final: 0.7780 (m-30) REVERT: H 36 PHE cc_start: 0.9327 (m-10) cc_final: 0.8909 (m-10) REVERT: H 60 SER cc_start: 0.9235 (m) cc_final: 0.7844 (t) REVERT: H 64 PHE cc_start: 0.9497 (m-10) cc_final: 0.8734 (m-80) REVERT: H 72 LYS cc_start: 0.9346 (ttpp) cc_final: 0.9115 (ttpp) REVERT: H 87 LYS cc_start: 0.8904 (mmtt) cc_final: 0.8514 (mmmt) REVERT: H 113 ASP cc_start: 0.8019 (m-30) cc_final: 0.7341 (m-30) REVERT: H 142 ILE cc_start: 0.9197 (tt) cc_final: 0.8810 (tt) REVERT: H 190 LEU cc_start: 0.9510 (mt) cc_final: 0.9233 (mt) REVERT: I 61 ILE cc_start: 0.9404 (mm) cc_final: 0.9174 (mm) REVERT: I 92 GLN cc_start: 0.8490 (pt0) cc_final: 0.8097 (pt0) REVERT: I 150 THR cc_start: 0.8590 (OUTLIER) cc_final: 0.8114 (t) REVERT: I 154 ASN cc_start: 0.8836 (m-40) cc_final: 0.8566 (m-40) REVERT: I 162 GLN cc_start: 0.8996 (tm-30) cc_final: 0.8596 (tm-30) REVERT: J 34 ASP cc_start: 0.8190 (m-30) cc_final: 0.7978 (m-30) REVERT: J 61 ILE cc_start: 0.9493 (OUTLIER) cc_final: 0.9291 (mp) REVERT: J 108 ILE cc_start: 0.9206 (mt) cc_final: 0.8884 (pt) REVERT: J 113 ASP cc_start: 0.7039 (m-30) cc_final: 0.6533 (m-30) REVERT: K 30 ASP cc_start: 0.7881 (p0) cc_final: 0.7538 (p0) REVERT: K 48 MET cc_start: 0.8689 (tmm) cc_final: 0.7996 (tmm) REVERT: K 113 ASP cc_start: 0.7431 (m-30) cc_final: 0.6836 (m-30) REVERT: K 159 GLU cc_start: 0.7195 (pt0) cc_final: 0.6907 (pt0) REVERT: K 166 THR cc_start: 0.9337 (t) cc_final: 0.8899 (t) REVERT: K 174 ARG cc_start: 0.8455 (ttt180) cc_final: 0.8240 (ttt180) REVERT: K 176 ASP cc_start: 0.8282 (m-30) cc_final: 0.7904 (m-30) REVERT: L 38 LYS cc_start: 0.9197 (tttm) cc_final: 0.8844 (ttmm) REVERT: L 60 SER cc_start: 0.9421 (m) cc_final: 0.9203 (m) REVERT: L 72 LYS cc_start: 0.8478 (ttpp) cc_final: 0.8067 (mtpt) REVERT: L 78 GLN cc_start: 0.8101 (pm20) cc_final: 0.7765 (pm20) REVERT: L 90 ASP cc_start: 0.8070 (m-30) cc_final: 0.7770 (t0) REVERT: L 113 ASP cc_start: 0.7890 (m-30) cc_final: 0.7521 (m-30) REVERT: L 118 ILE cc_start: 0.8619 (mt) cc_final: 0.8285 (tp) REVERT: L 137 THR cc_start: 0.9112 (t) cc_final: 0.8880 (t) REVERT: L 148 ASN cc_start: 0.9005 (p0) cc_final: 0.8578 (p0) REVERT: L 176 ASP cc_start: 0.8386 (m-30) cc_final: 0.8105 (m-30) REVERT: M 31 ASP cc_start: 0.8986 (OUTLIER) cc_final: 0.8552 (m-30) REVERT: M 48 MET cc_start: 0.8681 (tmm) cc_final: 0.7702 (tmm) REVERT: M 87 LYS cc_start: 0.8931 (mmtt) cc_final: 0.8461 (mmmt) REVERT: M 90 ASP cc_start: 0.7994 (m-30) cc_final: 0.7231 (m-30) REVERT: M 113 ASP cc_start: 0.6823 (m-30) cc_final: 0.6445 (m-30) REVERT: M 162 GLN cc_start: 0.9106 (tm-30) cc_final: 0.8551 (tm-30) REVERT: M 169 LEU cc_start: 0.9325 (mt) cc_final: 0.8815 (mt) REVERT: N 87 LYS cc_start: 0.8498 (mmtt) cc_final: 0.8178 (mmmt) REVERT: N 139 LYS cc_start: 0.9021 (ttpp) cc_final: 0.8689 (ttmm) REVERT: N 142 ILE cc_start: 0.8858 (tt) cc_final: 0.8582 (tt) REVERT: N 147 ASN cc_start: 0.9108 (m-40) cc_final: 0.8284 (t0) REVERT: N 155 ASN cc_start: 0.8962 (m-40) cc_final: 0.8629 (m110) REVERT: N 156 SER cc_start: 0.9162 (OUTLIER) cc_final: 0.8901 (p) REVERT: O 36 PHE cc_start: 0.9447 (m-10) cc_final: 0.9006 (m-10) REVERT: O 137 THR cc_start: 0.8545 (t) cc_final: 0.8316 (t) REVERT: O 139 LYS cc_start: 0.9082 (ttpp) cc_final: 0.8811 (ttpp) REVERT: P 47 LEU cc_start: 0.9315 (tp) cc_final: 0.9035 (tp) REVERT: P 92 GLN cc_start: 0.8272 (pt0) cc_final: 0.7592 (pp30) REVERT: P 137 THR cc_start: 0.8629 (t) cc_final: 0.8324 (t) REVERT: P 148 ASN cc_start: 0.9059 (p0) cc_final: 0.8834 (p0) REVERT: P 155 ASN cc_start: 0.8649 (m-40) cc_final: 0.8411 (m110) REVERT: Q 30 ASP cc_start: 0.8240 (p0) cc_final: 0.7930 (p0) REVERT: Q 53 TYR cc_start: 0.9467 (t80) cc_final: 0.9102 (t80) REVERT: Q 63 LYS cc_start: 0.9116 (tptt) cc_final: 0.8512 (tptm) REVERT: Q 68 ASN cc_start: 0.8813 (t160) cc_final: 0.8399 (t0) REVERT: Q 80 MET cc_start: 0.8910 (mmp) cc_final: 0.8596 (mmp) REVERT: Q 136 GLN cc_start: 0.8724 (tp40) cc_final: 0.8405 (mm110) REVERT: Q 154 ASN cc_start: 0.9635 (m110) cc_final: 0.8742 (m-40) REVERT: Q 159 GLU cc_start: 0.7607 (pt0) cc_final: 0.7067 (pt0) REVERT: Q 162 GLN cc_start: 0.9005 (tm-30) cc_final: 0.8623 (tm-30) REVERT: R 38 LYS cc_start: 0.9408 (tttm) cc_final: 0.8902 (ttmm) REVERT: R 47 LEU cc_start: 0.9335 (tp) cc_final: 0.9021 (tp) REVERT: R 48 MET cc_start: 0.8741 (tmm) cc_final: 0.8261 (tmm) REVERT: R 87 LYS cc_start: 0.8820 (mmtt) cc_final: 0.8419 (mmmt) REVERT: R 90 ASP cc_start: 0.7706 (m-30) cc_final: 0.7480 (m-30) REVERT: R 92 GLN cc_start: 0.7030 (pp30) cc_final: 0.6591 (pp30) REVERT: R 142 ILE cc_start: 0.8925 (tt) cc_final: 0.8589 (tt) REVERT: S 52 MET cc_start: 0.8945 (mtp) cc_final: 0.8704 (mtm) REVERT: S 54 GLN cc_start: 0.7968 (tt0) cc_final: 0.7734 (tt0) REVERT: S 68 ASN cc_start: 0.9539 (t0) cc_final: 0.9267 (t0) REVERT: S 73 GLU cc_start: 0.8288 (tt0) cc_final: 0.7995 (tt0) REVERT: S 96 ASP cc_start: 0.8057 (t0) cc_final: 0.7658 (t0) REVERT: S 102 GLN cc_start: 0.7800 (pm20) cc_final: 0.7423 (pm20) REVERT: S 137 THR cc_start: 0.9051 (t) cc_final: 0.8692 (t) REVERT: S 142 ILE cc_start: 0.9159 (tt) cc_final: 0.8846 (tt) REVERT: S 162 GLN cc_start: 0.9138 (tm-30) cc_final: 0.8416 (tm-30) REVERT: S 176 ASP cc_start: 0.8415 (m-30) cc_final: 0.7918 (m-30) REVERT: T 27 MET cc_start: 0.8209 (mtp) cc_final: 0.7059 (ttm) REVERT: T 31 ASP cc_start: 0.8774 (t0) cc_final: 0.8323 (t0) REVERT: T 80 MET cc_start: 0.8605 (mmt) cc_final: 0.8101 (mmp) REVERT: T 87 LYS cc_start: 0.8651 (mmtm) cc_final: 0.8200 (mmmm) REVERT: T 142 ILE cc_start: 0.9175 (tt) cc_final: 0.8851 (tt) REVERT: T 147 ASN cc_start: 0.8476 (m-40) cc_final: 0.8189 (t0) REVERT: T 176 ASP cc_start: 0.7878 (m-30) cc_final: 0.7467 (m-30) REVERT: U 38 LYS cc_start: 0.9460 (tttm) cc_final: 0.9037 (ttmm) REVERT: U 90 ASP cc_start: 0.8058 (m-30) cc_final: 0.7679 (m-30) REVERT: U 96 ASP cc_start: 0.8244 (t0) cc_final: 0.7700 (t0) REVERT: U 137 THR cc_start: 0.8797 (t) cc_final: 0.8495 (t) REVERT: U 147 ASN cc_start: 0.9017 (m-40) cc_final: 0.8438 (t0) REVERT: U 162 GLN cc_start: 0.8819 (tm-30) cc_final: 0.8377 (tp40) REVERT: V 27 MET cc_start: 0.8020 (mtp) cc_final: 0.7603 (ttm) REVERT: V 29 LYS cc_start: 0.8689 (ttmt) cc_final: 0.8449 (ttmm) REVERT: V 31 ASP cc_start: 0.8786 (t0) cc_final: 0.8578 (m-30) REVERT: V 34 ASP cc_start: 0.7756 (m-30) cc_final: 0.7401 (m-30) REVERT: V 48 MET cc_start: 0.8464 (tmm) cc_final: 0.8066 (ppp) REVERT: V 82 ASN cc_start: 0.9436 (m-40) cc_final: 0.9147 (m-40) REVERT: V 96 ASP cc_start: 0.7987 (t0) cc_final: 0.7720 (t0) REVERT: V 113 ASP cc_start: 0.7651 (m-30) cc_final: 0.7195 (m-30) REVERT: V 139 LYS cc_start: 0.8924 (ttpp) cc_final: 0.8570 (ttmm) REVERT: V 155 ASN cc_start: 0.8941 (m-40) cc_final: 0.8343 (m110) REVERT: V 165 ASN cc_start: 0.9369 (m-40) cc_final: 0.9063 (m110) REVERT: W 38 LYS cc_start: 0.9530 (tttm) cc_final: 0.9068 (ttmm) REVERT: W 48 MET cc_start: 0.8282 (tmm) cc_final: 0.7430 (ttm) REVERT: W 79 LYS cc_start: 0.8930 (ttpp) cc_final: 0.8700 (tttm) REVERT: W 88 ILE cc_start: 0.8940 (tt) cc_final: 0.8365 (pt) REVERT: W 139 LYS cc_start: 0.8771 (ttpp) cc_final: 0.8447 (ttmt) REVERT: W 174 ARG cc_start: 0.8760 (ttp80) cc_final: 0.8521 (mtp180) REVERT: X 27 MET cc_start: 0.8534 (mtm) cc_final: 0.8272 (mtp) REVERT: X 33 ILE cc_start: 0.9495 (mt) cc_final: 0.9272 (tt) REVERT: X 53 TYR cc_start: 0.9264 (t80) cc_final: 0.8703 (t80) REVERT: X 60 SER cc_start: 0.8949 (m) cc_final: 0.8709 (t) REVERT: X 72 LYS cc_start: 0.8525 (ttpp) cc_final: 0.8161 (mmtt) REVERT: X 80 MET cc_start: 0.8216 (mmm) cc_final: 0.7743 (mtt) REVERT: X 85 ASP cc_start: 0.8765 (t0) cc_final: 0.8511 (t0) REVERT: X 90 ASP cc_start: 0.8605 (m-30) cc_final: 0.8358 (m-30) REVERT: X 108 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8842 (mt) REVERT: X 113 ASP cc_start: 0.8225 (m-30) cc_final: 0.7381 (m-30) REVERT: X 142 ILE cc_start: 0.9196 (tt) cc_final: 0.8807 (tt) REVERT: X 157 GLN cc_start: 0.8887 (tp-100) cc_final: 0.8478 (tp40) REVERT: X 174 ARG cc_start: 0.8910 (ttt180) cc_final: 0.8406 (ttp80) REVERT: Y 30 ASP cc_start: 0.8746 (p0) cc_final: 0.8199 (p0) REVERT: Y 43 GLN cc_start: 0.9456 (mm110) cc_final: 0.8960 (mm110) REVERT: Y 54 GLN cc_start: 0.7308 (tt0) cc_final: 0.6841 (tt0) REVERT: Y 58 ASP cc_start: 0.8308 (m-30) cc_final: 0.7838 (m-30) REVERT: Y 85 ASP cc_start: 0.9269 (OUTLIER) cc_final: 0.9028 (t0) REVERT: Y 113 ASP cc_start: 0.7836 (m-30) cc_final: 0.6631 (m-30) REVERT: Y 150 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8654 (m) REVERT: Y 154 ASN cc_start: 0.9478 (m-40) cc_final: 0.8883 (m-40) REVERT: Y 181 GLN cc_start: 0.8629 (tt0) cc_final: 0.8344 (tt0) REVERT: Y 183 ARG cc_start: 0.9220 (mtm-85) cc_final: 0.8947 (mtm110) REVERT: Z 24 LEU cc_start: 0.7246 (mt) cc_final: 0.6915 (mt) REVERT: Z 30 ASP cc_start: 0.8685 (p0) cc_final: 0.8362 (p0) REVERT: Z 34 ASP cc_start: 0.8259 (m-30) cc_final: 0.7586 (m-30) REVERT: Z 37 ASN cc_start: 0.9451 (m-40) cc_final: 0.8878 (m110) REVERT: Z 48 MET cc_start: 0.7352 (ttm) cc_final: 0.7134 (ttt) REVERT: Z 69 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7683 (mm-30) REVERT: Z 73 GLU cc_start: 0.8593 (tt0) cc_final: 0.8328 (tt0) REVERT: Z 87 LYS cc_start: 0.9214 (mmtt) cc_final: 0.9001 (mmmt) REVERT: Z 96 ASP cc_start: 0.8336 (t0) cc_final: 0.7985 (t0) REVERT: Z 113 ASP cc_start: 0.7351 (m-30) cc_final: 0.6885 (m-30) REVERT: Z 123 ILE cc_start: 0.9089 (mt) cc_final: 0.8399 (mm) REVERT: Z 142 ILE cc_start: 0.8828 (tt) cc_final: 0.8574 (tt) REVERT: Z 174 ARG cc_start: 0.8561 (ttt180) cc_final: 0.8101 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8605 (tt0) cc_final: 0.8277 (tt0) REVERT: Z 182 TYR cc_start: 0.9402 (t80) cc_final: 0.9197 (t80) REVERT: a 27 MET cc_start: 0.8337 (ttp) cc_final: 0.8067 (ttp) REVERT: a 31 ASP cc_start: 0.8548 (t0) cc_final: 0.8055 (t0) REVERT: a 34 ASP cc_start: 0.8216 (m-30) cc_final: 0.7997 (m-30) REVERT: a 37 ASN cc_start: 0.9225 (m-40) cc_final: 0.8873 (m110) REVERT: a 43 GLN cc_start: 0.9402 (mm110) cc_final: 0.9152 (mm-40) REVERT: a 58 ASP cc_start: 0.7723 (m-30) cc_final: 0.7487 (m-30) REVERT: a 63 LYS cc_start: 0.9313 (tptp) cc_final: 0.8870 (tttp) REVERT: a 78 GLN cc_start: 0.8414 (pt0) cc_final: 0.7948 (pm20) REVERT: a 92 GLN cc_start: 0.7737 (pp30) cc_final: 0.7412 (pp30) REVERT: a 115 ARG cc_start: 0.8324 (tpp-160) cc_final: 0.7598 (tpp-160) REVERT: a 151 THR cc_start: 0.9221 (p) cc_final: 0.8603 (t) REVERT: b 23 ASP cc_start: 0.8389 (t70) cc_final: 0.7795 (p0) REVERT: b 113 ASP cc_start: 0.7013 (m-30) cc_final: 0.6810 (m-30) REVERT: b 172 SER cc_start: 0.9409 (t) cc_final: 0.9109 (t) REVERT: b 174 ARG cc_start: 0.8460 (ttt180) cc_final: 0.8048 (ttp80) REVERT: b 180 LEU cc_start: 0.8928 (tp) cc_final: 0.8527 (tp) REVERT: b 183 ARG cc_start: 0.9105 (mtm-85) cc_final: 0.8565 (mtp85) REVERT: b 184 THR cc_start: 0.8933 (m) cc_final: 0.8569 (m) outliers start: 211 outliers final: 134 residues processed: 2084 average time/residue: 0.2016 time to fit residues: 694.8564 Evaluate side-chains 2089 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 147 poor density : 1942 time to evaluate : 1.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 174 ARG Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 31 ASP Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 69 GLU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 156 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 78 GLN Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 143 SER Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 167 LEU Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 155 ASN Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 352 optimal weight: 3.9990 chunk 119 optimal weight: 7.9990 chunk 307 optimal weight: 3.9990 chunk 428 optimal weight: 0.8980 chunk 232 optimal weight: 0.1980 chunk 266 optimal weight: 3.9990 chunk 293 optimal weight: 0.1980 chunk 438 optimal weight: 0.6980 chunk 235 optimal weight: 3.9990 chunk 131 optimal weight: 4.9990 chunk 168 optimal weight: 2.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN E 82 ASN E 92 GLN F 92 GLN H 92 GLN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 168 ASN J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN L 54 GLN L 68 ASN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 82 ASN P 68 ASN P 154 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 78 GLN ** S 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 68 ASN T 178 GLN U 68 ASN U 78 GLN V 56 GLN V 68 ASN W 78 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN X 43 GLN Y 127 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 68 ASN a 148 ASN a 154 ASN a 155 ASN a 161 GLN b 68 ASN ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.141092 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.108822 restraints weight = 57229.683| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.111710 restraints weight = 25673.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.113423 restraints weight = 15876.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.114400 restraints weight = 12280.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 17)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.114699 restraints weight = 10821.561| |-----------------------------------------------------------------------------| r_work (final): 0.3320 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8372 moved from start: 0.4586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 36484 Z= 0.144 Angle : 0.599 8.116 49280 Z= 0.316 Chirality : 0.039 0.206 5908 Planarity : 0.004 0.066 6468 Dihedral : 7.518 87.287 5016 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.68 % Favored : 93.32 % Rotamer: Outliers : 6.13 % Allowed : 27.85 % Favored : 66.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.29 (0.12), residues: 4732 helix: 1.05 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.89 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG a 183 TYR 0.022 0.001 TYR L 53 PHE 0.022 0.001 PHE P 64 Details of bonding type rmsd covalent geometry : bond 0.00314 (36484) covalent geometry : angle 0.59889 (49280) hydrogen bonds : bond 0.05049 ( 2156) hydrogen bonds : angle 4.70823 ( 6468) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2192 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 247 poor density : 1945 time to evaluate : 1.310 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: A 37 ASN cc_start: 0.9272 (m-40) cc_final: 0.8835 (m-40) REVERT: A 53 TYR cc_start: 0.9282 (t80) cc_final: 0.8864 (t80) REVERT: A 68 ASN cc_start: 0.9307 (t0) cc_final: 0.8677 (t0) REVERT: A 78 GLN cc_start: 0.8225 (OUTLIER) cc_final: 0.7999 (mt0) REVERT: A 96 ASP cc_start: 0.7405 (p0) cc_final: 0.7028 (p0) REVERT: A 112 ASN cc_start: 0.8709 (m-40) cc_final: 0.7670 (p0) REVERT: A 147 ASN cc_start: 0.9287 (m-40) cc_final: 0.8999 (m-40) REVERT: A 150 THR cc_start: 0.9037 (p) cc_final: 0.8685 (t) REVERT: A 155 ASN cc_start: 0.9412 (m-40) cc_final: 0.9073 (t0) REVERT: A 162 GLN cc_start: 0.8806 (tm-30) cc_final: 0.7266 (mp10) REVERT: A 174 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8238 (mtp180) REVERT: B 56 GLN cc_start: 0.9196 (tp40) cc_final: 0.8995 (tp40) REVERT: B 80 MET cc_start: 0.8313 (mmm) cc_final: 0.7199 (mmm) REVERT: B 82 ASN cc_start: 0.9032 (m-40) cc_final: 0.8604 (m-40) REVERT: B 90 ASP cc_start: 0.8944 (m-30) cc_final: 0.8722 (m-30) REVERT: B 108 ILE cc_start: 0.9011 (mt) cc_final: 0.8424 (mt) REVERT: B 113 ASP cc_start: 0.7392 (m-30) cc_final: 0.6734 (m-30) REVERT: B 157 GLN cc_start: 0.9033 (tp-100) cc_final: 0.8369 (tp40) REVERT: B 169 LEU cc_start: 0.9335 (mt) cc_final: 0.8962 (mt) REVERT: C 82 ASN cc_start: 0.8571 (m-40) cc_final: 0.8096 (m-40) REVERT: C 85 ASP cc_start: 0.8609 (t0) cc_final: 0.8287 (t0) REVERT: C 87 LYS cc_start: 0.8310 (mmmm) cc_final: 0.7938 (mmtt) REVERT: C 92 GLN cc_start: 0.8718 (tt0) cc_final: 0.7271 (tm-30) REVERT: C 113 ASP cc_start: 0.7655 (m-30) cc_final: 0.7066 (m-30) REVERT: D 48 MET cc_start: 0.8620 (tmm) cc_final: 0.8186 (ttp) REVERT: D 57 SER cc_start: 0.9409 (t) cc_final: 0.9123 (p) REVERT: D 60 SER cc_start: 0.9347 (m) cc_final: 0.8979 (m) REVERT: D 67 MET cc_start: 0.7909 (mtm) cc_final: 0.7702 (mtm) REVERT: D 73 GLU cc_start: 0.8539 (tt0) cc_final: 0.8276 (tt0) REVERT: D 78 GLN cc_start: 0.7977 (pt0) cc_final: 0.7553 (pt0) REVERT: D 82 ASN cc_start: 0.8842 (m-40) cc_final: 0.8487 (m-40) REVERT: D 87 LYS cc_start: 0.8396 (mmmt) cc_final: 0.8169 (mmtt) REVERT: D 92 GLN cc_start: 0.8370 (tt0) cc_final: 0.7456 (tm-30) REVERT: D 142 ILE cc_start: 0.9146 (tt) cc_final: 0.8785 (tt) REVERT: D 181 GLN cc_start: 0.8647 (OUTLIER) cc_final: 0.8400 (pt0) REVERT: E 30 ASP cc_start: 0.8531 (m-30) cc_final: 0.8307 (m-30) REVERT: E 72 LYS cc_start: 0.8486 (mtpp) cc_final: 0.8243 (mtpp) REVERT: E 82 ASN cc_start: 0.8848 (m-40) cc_final: 0.8570 (m-40) REVERT: E 90 ASP cc_start: 0.8535 (m-30) cc_final: 0.8125 (m-30) REVERT: E 96 ASP cc_start: 0.7679 (t0) cc_final: 0.7397 (t0) REVERT: E 108 ILE cc_start: 0.8697 (mt) cc_final: 0.8482 (mp) REVERT: E 113 ASP cc_start: 0.8169 (m-30) cc_final: 0.7564 (m-30) REVERT: E 142 ILE cc_start: 0.9169 (tt) cc_final: 0.8831 (tt) REVERT: E 181 GLN cc_start: 0.8948 (OUTLIER) cc_final: 0.8691 (pt0) REVERT: F 57 SER cc_start: 0.9473 (t) cc_final: 0.9189 (p) REVERT: F 82 ASN cc_start: 0.8779 (m-40) cc_final: 0.8538 (m110) REVERT: F 113 ASP cc_start: 0.7555 (m-30) cc_final: 0.6783 (m-30) REVERT: F 174 ARG cc_start: 0.8626 (ttt180) cc_final: 0.8191 (ttp80) REVERT: F 183 ARG cc_start: 0.8999 (mtm-85) cc_final: 0.8239 (mtp180) REVERT: G 53 TYR cc_start: 0.9333 (t80) cc_final: 0.8497 (t80) REVERT: G 54 GLN cc_start: 0.8095 (tt0) cc_final: 0.7785 (tt0) REVERT: G 113 ASP cc_start: 0.8301 (m-30) cc_final: 0.7541 (m-30) REVERT: G 135 LEU cc_start: 0.8475 (mt) cc_final: 0.8250 (mt) REVERT: G 162 GLN cc_start: 0.9051 (tm-30) cc_final: 0.8233 (tm-30) REVERT: G 181 GLN cc_start: 0.8286 (tt0) cc_final: 0.8019 (tt0) REVERT: H 34 ASP cc_start: 0.8115 (m-30) cc_final: 0.7776 (m-30) REVERT: H 36 PHE cc_start: 0.9346 (m-10) cc_final: 0.8916 (m-10) REVERT: H 60 SER cc_start: 0.9288 (m) cc_final: 0.7972 (t) REVERT: H 64 PHE cc_start: 0.9487 (m-10) cc_final: 0.8835 (m-80) REVERT: H 87 LYS cc_start: 0.8889 (mmtt) cc_final: 0.8484 (mmmt) REVERT: H 113 ASP cc_start: 0.8191 (m-30) cc_final: 0.7466 (m-30) REVERT: H 142 ILE cc_start: 0.9215 (tt) cc_final: 0.8815 (tt) REVERT: H 174 ARG cc_start: 0.8283 (mtp-110) cc_final: 0.7972 (mtp-110) REVERT: H 190 LEU cc_start: 0.9555 (mt) cc_final: 0.9350 (mt) REVERT: I 61 ILE cc_start: 0.9391 (mm) cc_final: 0.9155 (mm) REVERT: I 72 LYS cc_start: 0.8706 (ttpp) cc_final: 0.8382 (ttpp) REVERT: I 92 GLN cc_start: 0.8406 (pt0) cc_final: 0.8149 (pt0) REVERT: I 150 THR cc_start: 0.8589 (OUTLIER) cc_final: 0.8141 (t) REVERT: I 154 ASN cc_start: 0.8832 (m-40) cc_final: 0.8540 (m-40) REVERT: I 162 GLN cc_start: 0.9027 (tm-30) cc_final: 0.8401 (tm-30) REVERT: J 53 TYR cc_start: 0.9332 (t80) cc_final: 0.9033 (t80) REVERT: J 61 ILE cc_start: 0.9521 (OUTLIER) cc_final: 0.9319 (mp) REVERT: J 80 MET cc_start: 0.8906 (mmm) cc_final: 0.7863 (mmm) REVERT: J 108 ILE cc_start: 0.9201 (mt) cc_final: 0.8805 (pt) REVERT: K 30 ASP cc_start: 0.7857 (p0) cc_final: 0.7556 (p0) REVERT: K 73 GLU cc_start: 0.8417 (tt0) cc_final: 0.8049 (tt0) REVERT: K 113 ASP cc_start: 0.6196 (m-30) cc_final: 0.5943 (m-30) REVERT: K 159 GLU cc_start: 0.7262 (pt0) cc_final: 0.6985 (pt0) REVERT: K 166 THR cc_start: 0.9368 (t) cc_final: 0.9147 (t) REVERT: K 174 ARG cc_start: 0.8494 (ttt180) cc_final: 0.8273 (ttt180) REVERT: K 176 ASP cc_start: 0.8324 (m-30) cc_final: 0.7985 (m-30) REVERT: L 38 LYS cc_start: 0.9207 (tttm) cc_final: 0.8907 (tttt) REVERT: L 72 LYS cc_start: 0.8552 (ttpp) cc_final: 0.8191 (mtpt) REVERT: L 78 GLN cc_start: 0.8336 (pm20) cc_final: 0.7898 (pm20) REVERT: L 90 ASP cc_start: 0.8110 (m-30) cc_final: 0.7764 (t0) REVERT: L 113 ASP cc_start: 0.8062 (m-30) cc_final: 0.7589 (m-30) REVERT: L 118 ILE cc_start: 0.8503 (mt) cc_final: 0.8253 (tp) REVERT: L 137 THR cc_start: 0.9100 (t) cc_final: 0.8890 (t) REVERT: L 148 ASN cc_start: 0.8989 (p0) cc_final: 0.8513 (p0) REVERT: L 176 ASP cc_start: 0.8428 (m-30) cc_final: 0.8171 (m-30) REVERT: M 31 ASP cc_start: 0.8981 (t0) cc_final: 0.8508 (m-30) REVERT: M 48 MET cc_start: 0.8251 (tmm) cc_final: 0.7851 (tmm) REVERT: M 87 LYS cc_start: 0.8981 (mmtt) cc_final: 0.8481 (mmmt) REVERT: M 90 ASP cc_start: 0.8281 (m-30) cc_final: 0.7481 (m-30) REVERT: M 113 ASP cc_start: 0.6694 (m-30) cc_final: 0.6435 (m-30) REVERT: M 162 GLN cc_start: 0.9250 (tm-30) cc_final: 0.8534 (tm-30) REVERT: M 169 LEU cc_start: 0.9316 (mt) cc_final: 0.8781 (mt) REVERT: N 87 LYS cc_start: 0.8501 (mmtt) cc_final: 0.8252 (mmmt) REVERT: N 142 ILE cc_start: 0.8847 (tt) cc_final: 0.8602 (tt) REVERT: N 147 ASN cc_start: 0.9122 (m-40) cc_final: 0.8323 (t0) REVERT: N 155 ASN cc_start: 0.8934 (m-40) cc_final: 0.8616 (m110) REVERT: N 156 SER cc_start: 0.9204 (OUTLIER) cc_final: 0.8931 (p) REVERT: O 36 PHE cc_start: 0.9488 (m-10) cc_final: 0.9040 (m-10) REVERT: O 64 PHE cc_start: 0.9451 (m-10) cc_final: 0.9233 (m-80) REVERT: O 137 THR cc_start: 0.8596 (t) cc_final: 0.8348 (t) REVERT: O 139 LYS cc_start: 0.9074 (ttpp) cc_final: 0.8769 (ttpp) REVERT: O 182 TYR cc_start: 0.9596 (t80) cc_final: 0.9334 (t80) REVERT: O 189 SER cc_start: 0.9174 (p) cc_final: 0.8927 (p) REVERT: P 47 LEU cc_start: 0.9308 (tp) cc_final: 0.9044 (tp) REVERT: P 68 ASN cc_start: 0.9405 (t0) cc_final: 0.9131 (t0) REVERT: P 87 LYS cc_start: 0.8413 (mmmt) cc_final: 0.8090 (mmtm) REVERT: P 88 ILE cc_start: 0.8964 (mt) cc_final: 0.8543 (mt) REVERT: P 92 GLN cc_start: 0.8123 (pt0) cc_final: 0.7547 (pp30) REVERT: P 137 THR cc_start: 0.8711 (t) cc_final: 0.8421 (t) REVERT: P 148 ASN cc_start: 0.9047 (p0) cc_final: 0.8798 (p0) REVERT: Q 30 ASP cc_start: 0.8270 (p0) cc_final: 0.7932 (p0) REVERT: Q 53 TYR cc_start: 0.9467 (t80) cc_final: 0.9108 (t80) REVERT: Q 63 LYS cc_start: 0.9078 (tptt) cc_final: 0.8474 (tptm) REVERT: Q 68 ASN cc_start: 0.8923 (t160) cc_final: 0.8543 (t0) REVERT: Q 113 ASP cc_start: 0.7367 (m-30) cc_final: 0.7027 (m-30) REVERT: Q 136 GLN cc_start: 0.8691 (tp40) cc_final: 0.8378 (mm110) REVERT: Q 154 ASN cc_start: 0.9657 (m110) cc_final: 0.8710 (m-40) REVERT: Q 159 GLU cc_start: 0.7753 (pt0) cc_final: 0.7249 (pt0) REVERT: Q 162 GLN cc_start: 0.8987 (tm-30) cc_final: 0.8573 (tm-30) REVERT: R 38 LYS cc_start: 0.9385 (tttm) cc_final: 0.8957 (ttmm) REVERT: R 47 LEU cc_start: 0.9328 (tp) cc_final: 0.9027 (tp) REVERT: R 48 MET cc_start: 0.8735 (tmm) cc_final: 0.8331 (tmm) REVERT: R 67 MET cc_start: 0.8981 (mtp) cc_final: 0.8775 (mtm) REVERT: R 87 LYS cc_start: 0.8880 (mmtt) cc_final: 0.8235 (mmmt) REVERT: R 90 ASP cc_start: 0.7804 (m-30) cc_final: 0.7575 (m-30) REVERT: R 92 GLN cc_start: 0.6814 (pp30) cc_final: 0.6473 (pp30) REVERT: R 142 ILE cc_start: 0.8926 (tt) cc_final: 0.8610 (tt) REVERT: S 52 MET cc_start: 0.8883 (mtp) cc_final: 0.8644 (mtm) REVERT: S 68 ASN cc_start: 0.9584 (t0) cc_final: 0.9263 (t0) REVERT: S 73 GLU cc_start: 0.8366 (tt0) cc_final: 0.8035 (tt0) REVERT: S 80 MET cc_start: 0.8735 (mmp) cc_final: 0.8230 (mmm) REVERT: S 96 ASP cc_start: 0.7985 (t0) cc_final: 0.7593 (t0) REVERT: S 102 GLN cc_start: 0.7731 (pm20) cc_final: 0.7297 (pm20) REVERT: S 137 THR cc_start: 0.9063 (t) cc_final: 0.8721 (t) REVERT: S 142 ILE cc_start: 0.9179 (tt) cc_final: 0.8843 (tt) REVERT: S 162 GLN cc_start: 0.9205 (OUTLIER) cc_final: 0.8829 (tp40) REVERT: S 176 ASP cc_start: 0.8376 (m-30) cc_final: 0.7878 (m-30) REVERT: T 27 MET cc_start: 0.8174 (mtp) cc_final: 0.7396 (ttm) REVERT: T 34 ASP cc_start: 0.7224 (m-30) cc_final: 0.6982 (m-30) REVERT: T 57 SER cc_start: 0.9517 (OUTLIER) cc_final: 0.9108 (p) REVERT: T 80 MET cc_start: 0.8648 (mmt) cc_final: 0.8213 (mmp) REVERT: T 87 LYS cc_start: 0.8627 (mmtm) cc_final: 0.8388 (mmmm) REVERT: T 113 ASP cc_start: 0.7462 (m-30) cc_final: 0.7239 (m-30) REVERT: T 142 ILE cc_start: 0.9144 (tt) cc_final: 0.8899 (tt) REVERT: T 147 ASN cc_start: 0.8519 (m-40) cc_final: 0.8180 (m-40) REVERT: T 176 ASP cc_start: 0.7943 (m-30) cc_final: 0.7575 (m-30) REVERT: U 38 LYS cc_start: 0.9600 (tttm) cc_final: 0.8977 (ttmm) REVERT: U 63 LYS cc_start: 0.9360 (tppt) cc_final: 0.8998 (tttp) REVERT: U 90 ASP cc_start: 0.8225 (m-30) cc_final: 0.7952 (m-30) REVERT: U 96 ASP cc_start: 0.8278 (t0) cc_final: 0.7743 (t0) REVERT: U 137 THR cc_start: 0.8755 (t) cc_final: 0.8480 (t) REVERT: U 147 ASN cc_start: 0.9019 (m-40) cc_final: 0.8433 (t0) REVERT: V 27 MET cc_start: 0.8145 (mtp) cc_final: 0.7657 (ttm) REVERT: V 31 ASP cc_start: 0.8807 (t0) cc_final: 0.8566 (m-30) REVERT: V 34 ASP cc_start: 0.7782 (m-30) cc_final: 0.7502 (m-30) REVERT: V 48 MET cc_start: 0.8357 (tmm) cc_final: 0.7935 (ttp) REVERT: V 96 ASP cc_start: 0.7901 (t0) cc_final: 0.7536 (t70) REVERT: V 113 ASP cc_start: 0.7672 (m-30) cc_final: 0.7209 (m-30) REVERT: V 139 LYS cc_start: 0.8896 (ttpp) cc_final: 0.8655 (ttmm) REVERT: V 155 ASN cc_start: 0.8849 (m-40) cc_final: 0.8170 (m110) REVERT: V 165 ASN cc_start: 0.9357 (m-40) cc_final: 0.9083 (m-40) REVERT: W 29 LYS cc_start: 0.8092 (tppt) cc_final: 0.7726 (mmmm) REVERT: W 38 LYS cc_start: 0.9513 (tttm) cc_final: 0.9057 (ttmm) REVERT: W 48 MET cc_start: 0.8292 (tmm) cc_final: 0.7402 (ttm) REVERT: W 79 LYS cc_start: 0.8966 (ttpp) cc_final: 0.8722 (tttm) REVERT: W 88 ILE cc_start: 0.8872 (tt) cc_final: 0.8566 (pt) REVERT: W 145 LYS cc_start: 0.8939 (tttt) cc_final: 0.8595 (tttt) REVERT: W 174 ARG cc_start: 0.8792 (ttp80) cc_final: 0.8547 (mtp180) REVERT: W 183 ARG cc_start: 0.9137 (mtm-85) cc_final: 0.8626 (mtp180) REVERT: X 27 MET cc_start: 0.8517 (mtm) cc_final: 0.8316 (mtp) REVERT: X 53 TYR cc_start: 0.9329 (t80) cc_final: 0.8779 (t80) REVERT: X 72 LYS cc_start: 0.8736 (ttpp) cc_final: 0.8289 (mmtt) REVERT: X 80 MET cc_start: 0.8222 (mmm) cc_final: 0.7639 (mtt) REVERT: X 85 ASP cc_start: 0.8791 (t0) cc_final: 0.8538 (t0) REVERT: X 90 ASP cc_start: 0.8773 (m-30) cc_final: 0.8562 (m-30) REVERT: X 110 TYR cc_start: 0.8130 (p90) cc_final: 0.7726 (p90) REVERT: X 113 ASP cc_start: 0.7720 (m-30) cc_final: 0.6948 (m-30) REVERT: X 142 ILE cc_start: 0.9197 (tt) cc_final: 0.8756 (tt) REVERT: X 157 GLN cc_start: 0.8958 (tp-100) cc_final: 0.8538 (tp40) REVERT: X 162 GLN cc_start: 0.8332 (tm-30) cc_final: 0.6705 (mp10) REVERT: X 174 ARG cc_start: 0.8867 (ttt180) cc_final: 0.8302 (ttp80) REVERT: Y 43 GLN cc_start: 0.9463 (mm110) cc_final: 0.9012 (mm110) REVERT: Y 54 GLN cc_start: 0.7321 (tt0) cc_final: 0.6859 (tt0) REVERT: Y 58 ASP cc_start: 0.8268 (m-30) cc_final: 0.7880 (m-30) REVERT: Y 85 ASP cc_start: 0.9302 (OUTLIER) cc_final: 0.8988 (t0) REVERT: Y 113 ASP cc_start: 0.7884 (m-30) cc_final: 0.6735 (m-30) REVERT: Y 150 THR cc_start: 0.9064 (OUTLIER) cc_final: 0.8683 (m) REVERT: Y 154 ASN cc_start: 0.9536 (m-40) cc_final: 0.8829 (m-40) REVERT: Y 181 GLN cc_start: 0.8612 (tt0) cc_final: 0.8368 (tt0) REVERT: Y 183 ARG cc_start: 0.9228 (mtm-85) cc_final: 0.8868 (mtm110) REVERT: Z 24 LEU cc_start: 0.7321 (mt) cc_final: 0.6966 (mt) REVERT: Z 30 ASP cc_start: 0.8681 (p0) cc_final: 0.8371 (p0) REVERT: Z 34 ASP cc_start: 0.8254 (m-30) cc_final: 0.7596 (m-30) REVERT: Z 37 ASN cc_start: 0.9429 (m-40) cc_final: 0.8847 (m110) REVERT: Z 48 MET cc_start: 0.7439 (ttm) cc_final: 0.7103 (ttt) REVERT: Z 72 LYS cc_start: 0.8506 (ttpp) cc_final: 0.8287 (mtmt) REVERT: Z 73 GLU cc_start: 0.8618 (tt0) cc_final: 0.8306 (tt0) REVERT: Z 87 LYS cc_start: 0.9292 (mmtt) cc_final: 0.9051 (mmmt) REVERT: Z 96 ASP cc_start: 0.8349 (t0) cc_final: 0.7828 (t0) REVERT: Z 123 ILE cc_start: 0.9029 (mt) cc_final: 0.8672 (mp) REVERT: Z 174 ARG cc_start: 0.8513 (ttt180) cc_final: 0.8308 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8656 (tt0) cc_final: 0.8440 (tt0) REVERT: a 43 GLN cc_start: 0.9395 (mm110) cc_final: 0.9149 (mm-40) REVERT: a 48 MET cc_start: 0.8211 (tmm) cc_final: 0.7989 (tmm) REVERT: a 58 ASP cc_start: 0.7747 (m-30) cc_final: 0.7509 (m-30) REVERT: a 63 LYS cc_start: 0.9269 (tptp) cc_final: 0.8845 (tttp) REVERT: a 78 GLN cc_start: 0.8404 (pt0) cc_final: 0.7937 (pm20) REVERT: a 92 GLN cc_start: 0.7410 (pp30) cc_final: 0.7068 (pp30) REVERT: a 115 ARG cc_start: 0.8379 (tpp-160) cc_final: 0.7650 (tpp-160) REVERT: a 151 THR cc_start: 0.8946 (p) cc_final: 0.8419 (m) REVERT: b 23 ASP cc_start: 0.8402 (t70) cc_final: 0.7804 (p0) REVERT: b 174 ARG cc_start: 0.8502 (ttt180) cc_final: 0.8075 (ttp80) REVERT: b 180 LEU cc_start: 0.9001 (tp) cc_final: 0.8636 (tp) REVERT: b 183 ARG cc_start: 0.9169 (mtm-85) cc_final: 0.8684 (mtp85) REVERT: b 184 THR cc_start: 0.9066 (m) cc_final: 0.8706 (m) outliers start: 247 outliers final: 190 residues processed: 2022 average time/residue: 0.2036 time to fit residues: 678.4756 Evaluate side-chains 2063 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 201 poor density : 1862 time to evaluate : 1.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 174 ARG Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 127 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 156 SER Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 170 LEU Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 108 ILE Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 151 THR Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 158 LEU Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 161 GLN Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 143 SER Chi-restraints excluded: chain V residue 152 THR Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain X residue 31 ASP Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 59 LEU Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 127 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 167 LEU Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 155 ASN Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 384 optimal weight: 6.9990 chunk 475 optimal weight: 5.9990 chunk 49 optimal weight: 0.6980 chunk 264 optimal weight: 3.9990 chunk 338 optimal weight: 4.9990 chunk 286 optimal weight: 0.5980 chunk 136 optimal weight: 7.9990 chunk 87 optimal weight: 0.5980 chunk 308 optimal weight: 1.9990 chunk 449 optimal weight: 10.0000 chunk 337 optimal weight: 0.9980 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN D 56 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 127 ASN F 92 GLN ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN I 148 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN J 102 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN L 54 GLN L 181 GLN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN N 82 ASN O 154 ASN ** P 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 155 ASN ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 56 GLN Q 78 GLN R 68 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 127 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** Z 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 154 ASN Z 168 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.140878 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.108443 restraints weight = 57080.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.111341 restraints weight = 25709.927| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.113078 restraints weight = 15941.509| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.114010 restraints weight = 12312.664| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.114318 restraints weight = 10867.429| |-----------------------------------------------------------------------------| r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8370 moved from start: 0.4764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 36484 Z= 0.146 Angle : 0.606 8.277 49280 Z= 0.317 Chirality : 0.039 0.214 5908 Planarity : 0.004 0.066 6468 Dihedral : 7.412 89.348 5014 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.21 % Favored : 93.79 % Rotamer: Outliers : 6.25 % Allowed : 28.47 % Favored : 65.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.84 (0.12), residues: 4732 helix: 1.54 (0.09), residues: 3248 sheet: None (None), residues: 0 loop : -1.73 (0.17), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG a 183 TYR 0.021 0.001 TYR L 53 PHE 0.019 0.001 PHE P 64 Details of bonding type rmsd covalent geometry : bond 0.00321 (36484) covalent geometry : angle 0.60563 (49280) hydrogen bonds : bond 0.04977 ( 2156) hydrogen bonds : angle 4.66552 ( 6468) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2192 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 252 poor density : 1940 time to evaluate : 1.533 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 ASN cc_start: 0.9260 (m-40) cc_final: 0.8280 (m-40) REVERT: A 53 TYR cc_start: 0.9307 (t80) cc_final: 0.8864 (t80) REVERT: A 56 GLN cc_start: 0.8792 (tp40) cc_final: 0.8479 (tp40) REVERT: A 68 ASN cc_start: 0.9297 (t0) cc_final: 0.8706 (t0) REVERT: A 78 GLN cc_start: 0.8233 (OUTLIER) cc_final: 0.8022 (mt0) REVERT: A 112 ASN cc_start: 0.8654 (m-40) cc_final: 0.7465 (p0) REVERT: A 147 ASN cc_start: 0.9310 (m-40) cc_final: 0.9021 (m-40) REVERT: A 150 THR cc_start: 0.9038 (p) cc_final: 0.8674 (t) REVERT: A 155 ASN cc_start: 0.9422 (m-40) cc_final: 0.9060 (t0) REVERT: A 162 GLN cc_start: 0.8674 (tm-30) cc_final: 0.7378 (mp10) REVERT: B 82 ASN cc_start: 0.9074 (m-40) cc_final: 0.8641 (m110) REVERT: B 85 ASP cc_start: 0.8747 (t0) cc_final: 0.8391 (t0) REVERT: B 108 ILE cc_start: 0.9020 (mt) cc_final: 0.8748 (mt) REVERT: B 113 ASP cc_start: 0.7415 (m-30) cc_final: 0.6738 (m-30) REVERT: B 157 GLN cc_start: 0.9004 (tp-100) cc_final: 0.8365 (tp40) REVERT: B 162 GLN cc_start: 0.8863 (tm-30) cc_final: 0.7471 (mp10) REVERT: B 169 LEU cc_start: 0.9352 (mt) cc_final: 0.8959 (mt) REVERT: C 48 MET cc_start: 0.8902 (tmm) cc_final: 0.8445 (tmm) REVERT: C 82 ASN cc_start: 0.8788 (m-40) cc_final: 0.8244 (m-40) REVERT: C 85 ASP cc_start: 0.8633 (t0) cc_final: 0.8325 (t0) REVERT: C 87 LYS cc_start: 0.8352 (mmmm) cc_final: 0.7932 (mmtt) REVERT: C 92 GLN cc_start: 0.8811 (tt0) cc_final: 0.7510 (tm-30) REVERT: C 113 ASP cc_start: 0.7690 (m-30) cc_final: 0.7104 (m-30) REVERT: C 155 ASN cc_start: 0.9093 (OUTLIER) cc_final: 0.8682 (t0) REVERT: D 29 LYS cc_start: 0.8982 (tptm) cc_final: 0.8581 (tppp) REVERT: D 56 GLN cc_start: 0.9453 (tp40) cc_final: 0.8975 (mm-40) REVERT: D 57 SER cc_start: 0.9410 (t) cc_final: 0.9133 (p) REVERT: D 60 SER cc_start: 0.9350 (m) cc_final: 0.8931 (m) REVERT: D 73 GLU cc_start: 0.8477 (tt0) cc_final: 0.8213 (tt0) REVERT: D 78 GLN cc_start: 0.7981 (pt0) cc_final: 0.7577 (pt0) REVERT: D 82 ASN cc_start: 0.8827 (m-40) cc_final: 0.8492 (m-40) REVERT: D 92 GLN cc_start: 0.8315 (tt0) cc_final: 0.7363 (tm-30) REVERT: D 127 ASN cc_start: 0.8349 (p0) cc_final: 0.8101 (t0) REVERT: D 142 ILE cc_start: 0.9163 (tt) cc_final: 0.8815 (tt) REVERT: D 181 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8355 (pt0) REVERT: E 31 ASP cc_start: 0.8709 (m-30) cc_final: 0.8410 (m-30) REVERT: E 82 ASN cc_start: 0.8782 (m-40) cc_final: 0.8543 (m-40) REVERT: E 90 ASP cc_start: 0.8567 (m-30) cc_final: 0.8138 (m-30) REVERT: E 108 ILE cc_start: 0.8652 (mt) cc_final: 0.8429 (mp) REVERT: E 136 GLN cc_start: 0.8606 (tp40) cc_final: 0.8039 (tp40) REVERT: E 142 ILE cc_start: 0.9165 (tt) cc_final: 0.8832 (tt) REVERT: E 181 GLN cc_start: 0.8972 (OUTLIER) cc_final: 0.8771 (pt0) REVERT: F 57 SER cc_start: 0.9453 (t) cc_final: 0.9190 (p) REVERT: F 113 ASP cc_start: 0.7575 (m-30) cc_final: 0.6784 (m-30) REVERT: F 139 LYS cc_start: 0.8776 (ttmm) cc_final: 0.8522 (ttmm) REVERT: F 174 ARG cc_start: 0.8602 (ttt180) cc_final: 0.8176 (ttp80) REVERT: F 183 ARG cc_start: 0.8977 (mtm-85) cc_final: 0.8255 (mtp180) REVERT: G 53 TYR cc_start: 0.9344 (t80) cc_final: 0.8485 (t80) REVERT: G 54 GLN cc_start: 0.8092 (tt0) cc_final: 0.7790 (tt0) REVERT: G 113 ASP cc_start: 0.8252 (m-30) cc_final: 0.7444 (m-30) REVERT: G 135 LEU cc_start: 0.8487 (mt) cc_final: 0.8203 (mt) REVERT: G 139 LYS cc_start: 0.8603 (ttpp) cc_final: 0.7798 (ttmt) REVERT: G 162 GLN cc_start: 0.9054 (tm-30) cc_final: 0.8274 (tm-30) REVERT: H 34 ASP cc_start: 0.7913 (m-30) cc_final: 0.7542 (m-30) REVERT: H 36 PHE cc_start: 0.9352 (m-10) cc_final: 0.8929 (m-10) REVERT: H 60 SER cc_start: 0.9322 (m) cc_final: 0.8121 (t) REVERT: H 64 PHE cc_start: 0.9483 (m-10) cc_final: 0.8947 (m-10) REVERT: H 87 LYS cc_start: 0.8848 (mmtt) cc_final: 0.8485 (mmmt) REVERT: H 102 GLN cc_start: 0.6862 (mt0) cc_final: 0.6540 (mp10) REVERT: H 113 ASP cc_start: 0.8215 (m-30) cc_final: 0.7433 (m-30) REVERT: H 142 ILE cc_start: 0.9206 (tt) cc_final: 0.8835 (tt) REVERT: H 170 LEU cc_start: 0.9546 (mt) cc_final: 0.9305 (mt) REVERT: H 174 ARG cc_start: 0.8288 (mtp-110) cc_final: 0.7951 (mtp-110) REVERT: I 48 MET cc_start: 0.8592 (tmm) cc_final: 0.7988 (tmm) REVERT: I 92 GLN cc_start: 0.8392 (pt0) cc_final: 0.8110 (pt0) REVERT: I 150 THR cc_start: 0.8537 (OUTLIER) cc_final: 0.7866 (t) REVERT: I 154 ASN cc_start: 0.8786 (m-40) cc_final: 0.8324 (m-40) REVERT: J 39 LEU cc_start: 0.9279 (mt) cc_final: 0.8996 (mt) REVERT: J 80 MET cc_start: 0.8859 (mmm) cc_final: 0.7853 (mmm) REVERT: J 108 ILE cc_start: 0.9108 (mt) cc_final: 0.8730 (pt) REVERT: J 113 ASP cc_start: 0.7321 (m-30) cc_final: 0.6897 (m-30) REVERT: K 30 ASP cc_start: 0.8024 (p0) cc_final: 0.7803 (p0) REVERT: K 73 GLU cc_start: 0.8361 (tt0) cc_final: 0.8011 (tt0) REVERT: K 113 ASP cc_start: 0.7631 (m-30) cc_final: 0.6950 (m-30) REVERT: K 139 LYS cc_start: 0.8936 (ttpp) cc_final: 0.8462 (ttmt) REVERT: K 142 ILE cc_start: 0.8899 (tt) cc_final: 0.8412 (tt) REVERT: K 159 GLU cc_start: 0.7174 (pt0) cc_final: 0.6952 (pt0) REVERT: K 174 ARG cc_start: 0.8522 (ttt180) cc_final: 0.8293 (ttt180) REVERT: K 176 ASP cc_start: 0.8376 (m-30) cc_final: 0.8006 (m-30) REVERT: L 27 MET cc_start: 0.7907 (mtp) cc_final: 0.7231 (ttp) REVERT: L 38 LYS cc_start: 0.9216 (tttm) cc_final: 0.8910 (tttt) REVERT: L 72 LYS cc_start: 0.8605 (ttpp) cc_final: 0.8250 (mtpt) REVERT: L 78 GLN cc_start: 0.8322 (pm20) cc_final: 0.7736 (pm20) REVERT: L 90 ASP cc_start: 0.8195 (m-30) cc_final: 0.7880 (t70) REVERT: L 113 ASP cc_start: 0.8077 (m-30) cc_final: 0.7606 (m-30) REVERT: L 148 ASN cc_start: 0.8977 (p0) cc_final: 0.8496 (p0) REVERT: M 31 ASP cc_start: 0.8963 (OUTLIER) cc_final: 0.8490 (m-30) REVERT: M 48 MET cc_start: 0.8305 (tmm) cc_final: 0.7738 (tmm) REVERT: M 87 LYS cc_start: 0.9023 (mmtt) cc_final: 0.8498 (mmmt) REVERT: M 90 ASP cc_start: 0.8254 (m-30) cc_final: 0.7433 (m-30) REVERT: M 113 ASP cc_start: 0.6655 (m-30) cc_final: 0.6417 (m-30) REVERT: M 162 GLN cc_start: 0.9273 (tm-30) cc_final: 0.8526 (tm-30) REVERT: M 169 LEU cc_start: 0.9325 (mt) cc_final: 0.8821 (mt) REVERT: N 87 LYS cc_start: 0.8457 (mmtt) cc_final: 0.8215 (mmmt) REVERT: N 139 LYS cc_start: 0.8948 (ttpp) cc_final: 0.8645 (ttmm) REVERT: N 142 ILE cc_start: 0.8849 (tt) cc_final: 0.8601 (tt) REVERT: N 147 ASN cc_start: 0.9144 (m-40) cc_final: 0.8400 (t0) REVERT: N 155 ASN cc_start: 0.8969 (m-40) cc_final: 0.8611 (m110) REVERT: O 36 PHE cc_start: 0.9468 (m-10) cc_final: 0.9039 (m-10) REVERT: O 102 GLN cc_start: 0.7123 (pm20) cc_final: 0.6853 (pm20) REVERT: O 137 THR cc_start: 0.8612 (t) cc_final: 0.8358 (t) REVERT: O 139 LYS cc_start: 0.9066 (ttpp) cc_final: 0.8749 (ttpp) REVERT: O 182 TYR cc_start: 0.9586 (t80) cc_final: 0.9367 (t80) REVERT: O 189 SER cc_start: 0.9172 (p) cc_final: 0.8919 (p) REVERT: P 47 LEU cc_start: 0.9246 (tp) cc_final: 0.8993 (tp) REVERT: P 51 TYR cc_start: 0.8718 (t80) cc_final: 0.8398 (t80) REVERT: P 137 THR cc_start: 0.8712 (t) cc_final: 0.8394 (t) REVERT: P 148 ASN cc_start: 0.9049 (p0) cc_final: 0.8816 (p0) REVERT: P 155 ASN cc_start: 0.8632 (m-40) cc_final: 0.8401 (m110) REVERT: Q 30 ASP cc_start: 0.8279 (p0) cc_final: 0.7907 (p0) REVERT: Q 53 TYR cc_start: 0.9444 (t80) cc_final: 0.9045 (t80) REVERT: Q 63 LYS cc_start: 0.9032 (tptt) cc_final: 0.8411 (tptm) REVERT: Q 68 ASN cc_start: 0.8986 (t160) cc_final: 0.8720 (t0) REVERT: Q 80 MET cc_start: 0.9030 (mmp) cc_final: 0.8697 (mmp) REVERT: Q 113 ASP cc_start: 0.7313 (m-30) cc_final: 0.6969 (m-30) REVERT: Q 136 GLN cc_start: 0.8699 (tp40) cc_final: 0.8379 (mm110) REVERT: Q 154 ASN cc_start: 0.9655 (m110) cc_final: 0.8707 (m-40) REVERT: Q 159 GLU cc_start: 0.7820 (pt0) cc_final: 0.7237 (pt0) REVERT: Q 162 GLN cc_start: 0.8990 (tm-30) cc_final: 0.8636 (tm-30) REVERT: R 47 LEU cc_start: 0.9306 (tp) cc_final: 0.9013 (tp) REVERT: R 87 LYS cc_start: 0.8926 (mmtt) cc_final: 0.8223 (mmmt) REVERT: R 90 ASP cc_start: 0.7782 (m-30) cc_final: 0.7538 (m-30) REVERT: R 92 GLN cc_start: 0.6729 (pp30) cc_final: 0.6429 (pp30) REVERT: R 142 ILE cc_start: 0.9005 (tt) cc_final: 0.8724 (tt) REVERT: S 31 ASP cc_start: 0.8298 (t70) cc_final: 0.7615 (t0) REVERT: S 52 MET cc_start: 0.8847 (mtp) cc_final: 0.8611 (mtm) REVERT: S 68 ASN cc_start: 0.9616 (t0) cc_final: 0.9282 (t0) REVERT: S 73 GLU cc_start: 0.8382 (tt0) cc_final: 0.8005 (tt0) REVERT: S 80 MET cc_start: 0.8701 (mmp) cc_final: 0.8283 (mmm) REVERT: S 96 ASP cc_start: 0.7924 (t0) cc_final: 0.7534 (t0) REVERT: S 102 GLN cc_start: 0.7689 (pm20) cc_final: 0.7196 (pm20) REVERT: S 137 THR cc_start: 0.9057 (t) cc_final: 0.8719 (t) REVERT: S 142 ILE cc_start: 0.9167 (tt) cc_final: 0.8833 (tt) REVERT: S 162 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8813 (tp40) REVERT: S 176 ASP cc_start: 0.8389 (m-30) cc_final: 0.7877 (m-30) REVERT: T 27 MET cc_start: 0.8259 (mtp) cc_final: 0.7276 (ttm) REVERT: T 34 ASP cc_start: 0.7193 (m-30) cc_final: 0.6947 (m-30) REVERT: T 57 SER cc_start: 0.9468 (OUTLIER) cc_final: 0.9060 (p) REVERT: T 80 MET cc_start: 0.8592 (mmt) cc_final: 0.7966 (mmp) REVERT: T 87 LYS cc_start: 0.8684 (mmtm) cc_final: 0.8452 (mmmt) REVERT: T 90 ASP cc_start: 0.7874 (m-30) cc_final: 0.7641 (m-30) REVERT: T 113 ASP cc_start: 0.7425 (m-30) cc_final: 0.7165 (m-30) REVERT: T 142 ILE cc_start: 0.9192 (tt) cc_final: 0.8988 (tt) REVERT: T 176 ASP cc_start: 0.7912 (m-30) cc_final: 0.7567 (m-30) REVERT: U 38 LYS cc_start: 0.9622 (tttm) cc_final: 0.8978 (ttmm) REVERT: U 96 ASP cc_start: 0.8260 (t0) cc_final: 0.7923 (t0) REVERT: U 137 THR cc_start: 0.8731 (t) cc_final: 0.8468 (t) REVERT: U 147 ASN cc_start: 0.9033 (m-40) cc_final: 0.8493 (t0) REVERT: U 154 ASN cc_start: 0.8847 (m110) cc_final: 0.8516 (m110) REVERT: U 162 GLN cc_start: 0.9137 (tp40) cc_final: 0.8775 (tp40) REVERT: V 27 MET cc_start: 0.8065 (mtp) cc_final: 0.7642 (ttm) REVERT: V 34 ASP cc_start: 0.7758 (m-30) cc_final: 0.7432 (m-30) REVERT: V 96 ASP cc_start: 0.7903 (t0) cc_final: 0.7483 (t70) REVERT: V 113 ASP cc_start: 0.7666 (m-30) cc_final: 0.7192 (m-30) REVERT: V 139 LYS cc_start: 0.8859 (ttpp) cc_final: 0.8473 (ttmm) REVERT: V 155 ASN cc_start: 0.8843 (m-40) cc_final: 0.8151 (m110) REVERT: W 29 LYS cc_start: 0.8096 (tppt) cc_final: 0.7730 (mmmm) REVERT: W 38 LYS cc_start: 0.9511 (tttm) cc_final: 0.9052 (ttmm) REVERT: W 48 MET cc_start: 0.8298 (tmm) cc_final: 0.7412 (ttm) REVERT: W 88 ILE cc_start: 0.8868 (tt) cc_final: 0.8549 (pt) REVERT: W 174 ARG cc_start: 0.8794 (ttp80) cc_final: 0.8534 (mtp180) REVERT: W 183 ARG cc_start: 0.9096 (mtm-85) cc_final: 0.8563 (mtp180) REVERT: X 53 TYR cc_start: 0.9355 (t80) cc_final: 0.8847 (t80) REVERT: X 61 ILE cc_start: 0.9629 (mt) cc_final: 0.9172 (tt) REVERT: X 72 LYS cc_start: 0.8762 (ttpp) cc_final: 0.8462 (mmtt) REVERT: X 80 MET cc_start: 0.8122 (mmm) cc_final: 0.7651 (mtt) REVERT: X 85 ASP cc_start: 0.8784 (t0) cc_final: 0.8460 (t0) REVERT: X 110 TYR cc_start: 0.8133 (p90) cc_final: 0.7834 (p90) REVERT: X 142 ILE cc_start: 0.9215 (tt) cc_final: 0.8770 (tt) REVERT: X 157 GLN cc_start: 0.8952 (tp-100) cc_final: 0.8552 (tp40) REVERT: X 162 GLN cc_start: 0.8386 (tm-30) cc_final: 0.7269 (mp10) REVERT: X 174 ARG cc_start: 0.8869 (ttt180) cc_final: 0.8298 (ttp80) REVERT: Y 43 GLN cc_start: 0.9460 (mm110) cc_final: 0.8998 (mm110) REVERT: Y 54 GLN cc_start: 0.7304 (tt0) cc_final: 0.6871 (tt0) REVERT: Y 58 ASP cc_start: 0.8213 (m-30) cc_final: 0.7819 (m-30) REVERT: Y 85 ASP cc_start: 0.9293 (OUTLIER) cc_final: 0.8872 (t70) REVERT: Y 92 GLN cc_start: 0.6914 (tm-30) cc_final: 0.6616 (tm-30) REVERT: Y 150 THR cc_start: 0.9057 (OUTLIER) cc_final: 0.8650 (m) REVERT: Y 154 ASN cc_start: 0.9554 (m-40) cc_final: 0.9094 (m-40) REVERT: Y 181 GLN cc_start: 0.8615 (tt0) cc_final: 0.8381 (tt0) REVERT: Y 183 ARG cc_start: 0.9241 (mtm-85) cc_final: 0.8920 (mtm110) REVERT: Z 24 LEU cc_start: 0.8062 (mt) cc_final: 0.7624 (mt) REVERT: Z 34 ASP cc_start: 0.8118 (m-30) cc_final: 0.7429 (m-30) REVERT: Z 37 ASN cc_start: 0.9414 (m-40) cc_final: 0.8840 (m110) REVERT: Z 48 MET cc_start: 0.7362 (ttm) cc_final: 0.7146 (ttt) REVERT: Z 72 LYS cc_start: 0.8561 (ttpp) cc_final: 0.8277 (mtmt) REVERT: Z 73 GLU cc_start: 0.8580 (tt0) cc_final: 0.8307 (tt0) REVERT: Z 87 LYS cc_start: 0.9326 (mmtt) cc_final: 0.9077 (mmmt) REVERT: Z 96 ASP cc_start: 0.8220 (t0) cc_final: 0.7637 (t0) REVERT: Z 168 ASN cc_start: 0.9200 (t0) cc_final: 0.8967 (t0) REVERT: Z 174 ARG cc_start: 0.8531 (ttt180) cc_final: 0.8079 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8587 (tt0) cc_final: 0.8279 (tt0) REVERT: a 31 ASP cc_start: 0.8820 (t0) cc_final: 0.8284 (t70) REVERT: a 37 ASN cc_start: 0.9257 (m-40) cc_final: 0.8859 (m110) REVERT: a 43 GLN cc_start: 0.9373 (mm110) cc_final: 0.9142 (mm-40) REVERT: a 58 ASP cc_start: 0.7751 (m-30) cc_final: 0.7494 (m-30) REVERT: a 63 LYS cc_start: 0.9250 (tptp) cc_final: 0.8836 (tttp) REVERT: a 82 ASN cc_start: 0.9355 (m-40) cc_final: 0.9077 (m-40) REVERT: a 92 GLN cc_start: 0.7367 (pp30) cc_final: 0.7022 (pp30) REVERT: a 102 GLN cc_start: 0.7948 (tt0) cc_final: 0.7425 (tp40) REVERT: a 151 THR cc_start: 0.8954 (p) cc_final: 0.8405 (m) REVERT: a 168 ASN cc_start: 0.9278 (t0) cc_final: 0.9033 (t0) REVERT: b 23 ASP cc_start: 0.8357 (t70) cc_final: 0.7793 (p0) REVERT: b 30 ASP cc_start: 0.8240 (p0) cc_final: 0.7901 (p0) REVERT: b 31 ASP cc_start: 0.9287 (m-30) cc_final: 0.8828 (m-30) REVERT: b 69 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8241 (mt-10) REVERT: b 87 LYS cc_start: 0.8615 (mmmm) cc_final: 0.8401 (mmmm) REVERT: b 174 ARG cc_start: 0.8521 (ttt180) cc_final: 0.8081 (ttp80) REVERT: b 180 LEU cc_start: 0.9035 (tp) cc_final: 0.8674 (tp) REVERT: b 182 TYR cc_start: 0.9024 (t80) cc_final: 0.8791 (t80) REVERT: b 183 ARG cc_start: 0.9183 (mtm-85) cc_final: 0.8664 (mtp85) REVERT: b 184 THR cc_start: 0.9135 (m) cc_final: 0.8760 (m) outliers start: 252 outliers final: 209 residues processed: 2021 average time/residue: 0.2030 time to fit residues: 675.4072 Evaluate side-chains 2082 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 219 poor density : 1863 time to evaluate : 1.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 135 LEU Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 127 ASN Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 92 GLN Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 30 ASP Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain N residue 52 MET Chi-restraints excluded: chain N residue 129 GLN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 78 GLN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 151 THR Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 161 GLN Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain U residue 152 THR Chi-restraints excluded: chain U residue 170 LEU Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 143 SER Chi-restraints excluded: chain V residue 152 THR Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain X residue 31 ASP Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 91 VAL Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 127 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 75 THR Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 91 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 27 optimal weight: 8.9990 chunk 57 optimal weight: 1.9990 chunk 312 optimal weight: 0.7980 chunk 292 optimal weight: 0.9990 chunk 335 optimal weight: 0.3980 chunk 218 optimal weight: 0.6980 chunk 374 optimal weight: 10.0000 chunk 251 optimal weight: 1.9990 chunk 278 optimal weight: 1.9990 chunk 264 optimal weight: 0.0270 chunk 214 optimal weight: 7.9990 overall best weight: 0.5840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN E 92 GLN E 127 ASN F 92 GLN G 181 GLN ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN I 148 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN L 68 ASN L 82 ASN L 154 ASN L 178 GLN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 168 ASN M 181 GLN N 56 GLN N 82 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 154 ASN S 68 ASN ** S 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 165 ASN T 68 ASN V 161 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN ** Y 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 154 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** Z 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 154 ASN a 68 ASN a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 ASN a 168 ASN ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.142838 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.110657 restraints weight = 56861.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.113577 restraints weight = 25608.902| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3340 r_free = 0.3340 target = 0.115327 restraints weight = 15852.703| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3354 r_free = 0.3354 target = 0.116276 restraints weight = 12256.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.116674 restraints weight = 10793.357| |-----------------------------------------------------------------------------| r_work (final): 0.3347 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.5008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 36484 Z= 0.130 Angle : 0.598 9.333 49280 Z= 0.313 Chirality : 0.039 0.228 5908 Planarity : 0.004 0.063 6468 Dihedral : 7.350 89.700 5013 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 5.58 % Allowed : 29.91 % Favored : 64.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.80 (0.13), residues: 4732 helix: 1.56 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.18 (0.16), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Z 183 TYR 0.022 0.001 TYR L 53 PHE 0.027 0.001 PHE R 64 Details of bonding type rmsd covalent geometry : bond 0.00275 (36484) covalent geometry : angle 0.59813 (49280) hydrogen bonds : bond 0.04744 ( 2156) hydrogen bonds : angle 4.60352 ( 6468) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2163 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 225 poor density : 1938 time to evaluate : 1.357 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 ASN cc_start: 0.9222 (m-40) cc_final: 0.8295 (m-40) REVERT: A 53 TYR cc_start: 0.9286 (t80) cc_final: 0.8840 (t80) REVERT: A 56 GLN cc_start: 0.8866 (tp40) cc_final: 0.8659 (tp40) REVERT: A 78 GLN cc_start: 0.8281 (OUTLIER) cc_final: 0.7709 (mt0) REVERT: A 82 ASN cc_start: 0.8694 (m-40) cc_final: 0.8071 (m-40) REVERT: A 102 GLN cc_start: 0.6581 (pt0) cc_final: 0.6369 (pt0) REVERT: A 112 ASN cc_start: 0.8575 (m-40) cc_final: 0.7346 (p0) REVERT: A 147 ASN cc_start: 0.9309 (m-40) cc_final: 0.9023 (m-40) REVERT: A 150 THR cc_start: 0.9030 (p) cc_final: 0.8644 (t) REVERT: A 155 ASN cc_start: 0.9410 (m-40) cc_final: 0.9051 (t0) REVERT: A 162 GLN cc_start: 0.8614 (tm-30) cc_final: 0.7166 (mp10) REVERT: B 56 GLN cc_start: 0.9142 (tp40) cc_final: 0.8600 (tp40) REVERT: B 58 ASP cc_start: 0.7980 (m-30) cc_final: 0.7459 (m-30) REVERT: B 82 ASN cc_start: 0.9052 (m-40) cc_final: 0.8657 (m110) REVERT: B 85 ASP cc_start: 0.8877 (t0) cc_final: 0.8542 (t0) REVERT: B 108 ILE cc_start: 0.9027 (mt) cc_final: 0.8773 (mt) REVERT: B 113 ASP cc_start: 0.7462 (m-30) cc_final: 0.6795 (m-30) REVERT: B 157 GLN cc_start: 0.8988 (tp-100) cc_final: 0.8343 (tp40) REVERT: B 162 GLN cc_start: 0.8940 (tm-30) cc_final: 0.7535 (mp10) REVERT: B 169 LEU cc_start: 0.9326 (mt) cc_final: 0.8927 (mt) REVERT: C 48 MET cc_start: 0.8878 (tmm) cc_final: 0.8339 (tmm) REVERT: C 82 ASN cc_start: 0.8775 (m-40) cc_final: 0.8226 (m-40) REVERT: C 85 ASP cc_start: 0.8623 (t0) cc_final: 0.8345 (t0) REVERT: C 87 LYS cc_start: 0.8347 (mmmm) cc_final: 0.7803 (mmtt) REVERT: C 113 ASP cc_start: 0.7647 (m-30) cc_final: 0.7040 (m-30) REVERT: C 135 LEU cc_start: 0.8325 (mt) cc_final: 0.8106 (mm) REVERT: C 155 ASN cc_start: 0.9078 (OUTLIER) cc_final: 0.8689 (t0) REVERT: D 48 MET cc_start: 0.8496 (tmm) cc_final: 0.8023 (ttp) REVERT: D 57 SER cc_start: 0.9395 (t) cc_final: 0.9112 (p) REVERT: D 60 SER cc_start: 0.9304 (m) cc_final: 0.8963 (m) REVERT: D 73 GLU cc_start: 0.8449 (tt0) cc_final: 0.8210 (tt0) REVERT: D 78 GLN cc_start: 0.7950 (pt0) cc_final: 0.7545 (pt0) REVERT: D 82 ASN cc_start: 0.8810 (m-40) cc_final: 0.8478 (m-40) REVERT: D 87 LYS cc_start: 0.8442 (mmmt) cc_final: 0.8241 (mttt) REVERT: D 92 GLN cc_start: 0.8447 (tt0) cc_final: 0.7471 (tm-30) REVERT: D 127 ASN cc_start: 0.8266 (p0) cc_final: 0.7975 (t0) REVERT: D 142 ILE cc_start: 0.9231 (tt) cc_final: 0.8994 (tt) REVERT: D 181 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8221 (pt0) REVERT: D 183 ARG cc_start: 0.8816 (mtm-85) cc_final: 0.8548 (mtm110) REVERT: E 31 ASP cc_start: 0.8700 (m-30) cc_final: 0.8394 (m-30) REVERT: E 82 ASN cc_start: 0.8790 (m-40) cc_final: 0.8527 (m-40) REVERT: E 108 ILE cc_start: 0.8616 (mt) cc_final: 0.8385 (mp) REVERT: E 142 ILE cc_start: 0.9147 (tt) cc_final: 0.8809 (tt) REVERT: E 181 GLN cc_start: 0.8980 (OUTLIER) cc_final: 0.8728 (pt0) REVERT: F 57 SER cc_start: 0.9441 (t) cc_final: 0.9188 (p) REVERT: F 113 ASP cc_start: 0.7603 (m-30) cc_final: 0.6779 (m-30) REVERT: F 174 ARG cc_start: 0.8594 (ttt180) cc_final: 0.8161 (ttp80) REVERT: F 183 ARG cc_start: 0.8941 (mtm-85) cc_final: 0.8361 (mtp180) REVERT: G 54 GLN cc_start: 0.8080 (tt0) cc_final: 0.7760 (tt0) REVERT: G 96 ASP cc_start: 0.8615 (t0) cc_final: 0.8385 (t0) REVERT: G 113 ASP cc_start: 0.8247 (m-30) cc_final: 0.7728 (m-30) REVERT: G 162 GLN cc_start: 0.9040 (tm-30) cc_final: 0.8275 (tm-30) REVERT: H 34 ASP cc_start: 0.7872 (m-30) cc_final: 0.7528 (m-30) REVERT: H 36 PHE cc_start: 0.9327 (m-10) cc_final: 0.8901 (m-10) REVERT: H 60 SER cc_start: 0.9278 (m) cc_final: 0.8187 (t) REVERT: H 64 PHE cc_start: 0.9462 (m-10) cc_final: 0.8956 (m-10) REVERT: H 87 LYS cc_start: 0.8861 (mmtt) cc_final: 0.8505 (mmmt) REVERT: H 102 GLN cc_start: 0.6811 (mt0) cc_final: 0.6514 (mp10) REVERT: H 113 ASP cc_start: 0.8232 (m-30) cc_final: 0.7439 (m-30) REVERT: H 142 ILE cc_start: 0.9211 (tt) cc_final: 0.8837 (tt) REVERT: H 174 ARG cc_start: 0.8287 (mtp-110) cc_final: 0.7950 (mtp-110) REVERT: H 190 LEU cc_start: 0.9502 (mp) cc_final: 0.9141 (tp) REVERT: I 48 MET cc_start: 0.8487 (tmm) cc_final: 0.7993 (tmm) REVERT: I 92 GLN cc_start: 0.8304 (pt0) cc_final: 0.8063 (pt0) REVERT: I 150 THR cc_start: 0.8417 (OUTLIER) cc_final: 0.7771 (t) REVERT: I 154 ASN cc_start: 0.8713 (m-40) cc_final: 0.8339 (m-40) REVERT: I 162 GLN cc_start: 0.8977 (tm-30) cc_final: 0.8388 (tm-30) REVERT: J 80 MET cc_start: 0.8921 (mmm) cc_final: 0.7759 (mmm) REVERT: J 108 ILE cc_start: 0.9041 (mt) cc_final: 0.8659 (pt) REVERT: J 113 ASP cc_start: 0.6889 (m-30) cc_final: 0.6639 (m-30) REVERT: K 73 GLU cc_start: 0.8213 (tt0) cc_final: 0.7880 (tt0) REVERT: K 113 ASP cc_start: 0.6221 (m-30) cc_final: 0.5898 (m-30) REVERT: K 139 LYS cc_start: 0.8892 (ttpp) cc_final: 0.8562 (tttm) REVERT: K 159 GLU cc_start: 0.7093 (pt0) cc_final: 0.6872 (pt0) REVERT: K 174 ARG cc_start: 0.8523 (ttt180) cc_final: 0.8276 (ttt180) REVERT: K 176 ASP cc_start: 0.8351 (m-30) cc_final: 0.8002 (m-30) REVERT: L 27 MET cc_start: 0.7850 (mtp) cc_final: 0.7392 (ttp) REVERT: L 38 LYS cc_start: 0.9214 (tttm) cc_final: 0.8895 (tttt) REVERT: L 78 GLN cc_start: 0.8233 (pm20) cc_final: 0.7794 (pm20) REVERT: L 90 ASP cc_start: 0.8160 (m-30) cc_final: 0.7873 (t70) REVERT: L 113 ASP cc_start: 0.8023 (m-30) cc_final: 0.7588 (m-30) REVERT: L 148 ASN cc_start: 0.8913 (p0) cc_final: 0.8455 (p0) REVERT: M 31 ASP cc_start: 0.8920 (OUTLIER) cc_final: 0.8470 (m-30) REVERT: M 87 LYS cc_start: 0.8930 (mmtt) cc_final: 0.8335 (mmmt) REVERT: M 90 ASP cc_start: 0.8212 (m-30) cc_final: 0.7490 (m-30) REVERT: M 113 ASP cc_start: 0.6670 (m-30) cc_final: 0.6450 (m-30) REVERT: M 139 LYS cc_start: 0.9128 (ttpp) cc_final: 0.8830 (ttmt) REVERT: M 162 GLN cc_start: 0.9252 (OUTLIER) cc_final: 0.8512 (tm-30) REVERT: M 181 GLN cc_start: 0.8368 (tt0) cc_final: 0.7698 (tt0) REVERT: N 54 GLN cc_start: 0.7832 (tt0) cc_final: 0.7321 (tt0) REVERT: N 87 LYS cc_start: 0.8439 (mmtt) cc_final: 0.8225 (mmmt) REVERT: N 139 LYS cc_start: 0.8946 (ttpp) cc_final: 0.8663 (ttmm) REVERT: N 142 ILE cc_start: 0.8830 (tt) cc_final: 0.8596 (tt) REVERT: N 147 ASN cc_start: 0.9090 (m-40) cc_final: 0.8488 (t0) REVERT: O 36 PHE cc_start: 0.9474 (m-10) cc_final: 0.9045 (m-10) REVERT: O 64 PHE cc_start: 0.9371 (m-10) cc_final: 0.9125 (m-80) REVERT: O 102 GLN cc_start: 0.6948 (pm20) cc_final: 0.6619 (pm20) REVERT: O 137 THR cc_start: 0.8608 (t) cc_final: 0.8359 (t) REVERT: O 139 LYS cc_start: 0.9032 (ttpp) cc_final: 0.8763 (ttpp) REVERT: O 182 TYR cc_start: 0.9559 (t80) cc_final: 0.9321 (t80) REVERT: O 189 SER cc_start: 0.9131 (p) cc_final: 0.8880 (p) REVERT: P 47 LEU cc_start: 0.9167 (tp) cc_final: 0.8958 (tp) REVERT: P 51 TYR cc_start: 0.8739 (t80) cc_final: 0.8408 (t80) REVERT: P 137 THR cc_start: 0.8687 (t) cc_final: 0.8347 (t) REVERT: P 148 ASN cc_start: 0.8991 (p0) cc_final: 0.8771 (p0) REVERT: Q 30 ASP cc_start: 0.8276 (p0) cc_final: 0.7890 (p0) REVERT: Q 53 TYR cc_start: 0.9376 (t80) cc_final: 0.9150 (t80) REVERT: Q 63 LYS cc_start: 0.9056 (tptt) cc_final: 0.8831 (tptt) REVERT: Q 68 ASN cc_start: 0.8929 (t160) cc_final: 0.8621 (t0) REVERT: Q 80 MET cc_start: 0.9029 (mmp) cc_final: 0.8713 (mmp) REVERT: Q 113 ASP cc_start: 0.7269 (m-30) cc_final: 0.6983 (m-30) REVERT: Q 136 GLN cc_start: 0.8746 (tp40) cc_final: 0.8342 (mm110) REVERT: Q 154 ASN cc_start: 0.9647 (m110) cc_final: 0.8603 (m-40) REVERT: Q 162 GLN cc_start: 0.8960 (tm-30) cc_final: 0.8614 (tm-30) REVERT: Q 172 SER cc_start: 0.9534 (OUTLIER) cc_final: 0.8829 (m) REVERT: R 27 MET cc_start: 0.8191 (mtp) cc_final: 0.7415 (ttm) REVERT: R 47 LEU cc_start: 0.9276 (tp) cc_final: 0.8993 (tp) REVERT: R 87 LYS cc_start: 0.8937 (mmtt) cc_final: 0.8231 (mmmt) REVERT: R 90 ASP cc_start: 0.7791 (m-30) cc_final: 0.7555 (m-30) REVERT: R 92 GLN cc_start: 0.6624 (pp30) cc_final: 0.6352 (pp30) REVERT: R 113 ASP cc_start: 0.7434 (m-30) cc_final: 0.7081 (m-30) REVERT: R 142 ILE cc_start: 0.9009 (tt) cc_final: 0.8724 (tt) REVERT: S 27 MET cc_start: 0.8574 (OUTLIER) cc_final: 0.8269 (tpp) REVERT: S 52 MET cc_start: 0.8819 (mtp) cc_final: 0.8562 (mtm) REVERT: S 68 ASN cc_start: 0.9599 (t0) cc_final: 0.9310 (t0) REVERT: S 73 GLU cc_start: 0.8334 (tt0) cc_final: 0.7993 (tt0) REVERT: S 80 MET cc_start: 0.8682 (mmp) cc_final: 0.8300 (mmm) REVERT: S 96 ASP cc_start: 0.7856 (t0) cc_final: 0.7490 (t0) REVERT: S 102 GLN cc_start: 0.7625 (pm20) cc_final: 0.7190 (pm20) REVERT: S 137 THR cc_start: 0.9052 (t) cc_final: 0.8711 (t) REVERT: S 142 ILE cc_start: 0.9145 (tt) cc_final: 0.8823 (tt) REVERT: S 162 GLN cc_start: 0.9193 (OUTLIER) cc_final: 0.8841 (tp40) REVERT: S 176 ASP cc_start: 0.8374 (m-30) cc_final: 0.7864 (m-30) REVERT: T 27 MET cc_start: 0.8236 (mtp) cc_final: 0.7392 (ttm) REVERT: T 34 ASP cc_start: 0.7189 (m-30) cc_final: 0.6909 (m-30) REVERT: T 80 MET cc_start: 0.8320 (mmt) cc_final: 0.7851 (mmp) REVERT: T 90 ASP cc_start: 0.7704 (m-30) cc_final: 0.7389 (m-30) REVERT: T 176 ASP cc_start: 0.7906 (m-30) cc_final: 0.7543 (m-30) REVERT: U 38 LYS cc_start: 0.9625 (tttm) cc_final: 0.8973 (ttmm) REVERT: U 90 ASP cc_start: 0.8054 (m-30) cc_final: 0.7694 (m-30) REVERT: U 96 ASP cc_start: 0.8213 (t0) cc_final: 0.7996 (t0) REVERT: U 137 THR cc_start: 0.8709 (t) cc_final: 0.8484 (t) REVERT: U 147 ASN cc_start: 0.9036 (m-40) cc_final: 0.8505 (t0) REVERT: U 162 GLN cc_start: 0.9176 (tp40) cc_final: 0.8816 (tp40) REVERT: V 27 MET cc_start: 0.7883 (mtp) cc_final: 0.7655 (ttm) REVERT: V 34 ASP cc_start: 0.7736 (m-30) cc_final: 0.7438 (m-30) REVERT: V 96 ASP cc_start: 0.7960 (t0) cc_final: 0.7465 (t0) REVERT: V 113 ASP cc_start: 0.7624 (m-30) cc_final: 0.7178 (m-30) REVERT: V 139 LYS cc_start: 0.8857 (ttpp) cc_final: 0.8504 (ttmm) REVERT: V 155 ASN cc_start: 0.8815 (m-40) cc_final: 0.8350 (m-40) REVERT: V 167 LEU cc_start: 0.8885 (mt) cc_final: 0.8679 (mt) REVERT: W 29 LYS cc_start: 0.8062 (tppt) cc_final: 0.7707 (mmmm) REVERT: W 38 LYS cc_start: 0.9512 (tttm) cc_final: 0.9049 (ttmm) REVERT: W 48 MET cc_start: 0.8288 (tmm) cc_final: 0.7407 (ttm) REVERT: W 72 LYS cc_start: 0.8854 (ttmm) cc_final: 0.8604 (ttpp) REVERT: W 88 ILE cc_start: 0.8828 (tt) cc_final: 0.8537 (pt) REVERT: W 174 ARG cc_start: 0.8822 (ttp80) cc_final: 0.8580 (mtp180) REVERT: W 177 MET cc_start: 0.8962 (mmm) cc_final: 0.8514 (mmm) REVERT: W 183 ARG cc_start: 0.9168 (mtm-85) cc_final: 0.8754 (mtp180) REVERT: X 53 TYR cc_start: 0.9337 (t80) cc_final: 0.8844 (t80) REVERT: X 72 LYS cc_start: 0.8757 (ttpp) cc_final: 0.8450 (mmtt) REVERT: X 85 ASP cc_start: 0.8800 (t0) cc_final: 0.8508 (t0) REVERT: X 142 ILE cc_start: 0.9210 (tt) cc_final: 0.8779 (tt) REVERT: X 157 GLN cc_start: 0.8930 (tp-100) cc_final: 0.8563 (tp40) REVERT: X 162 GLN cc_start: 0.8414 (tm-30) cc_final: 0.7571 (mp10) REVERT: X 174 ARG cc_start: 0.8904 (ttt180) cc_final: 0.8346 (ttp80) REVERT: Y 27 MET cc_start: 0.8157 (mtp) cc_final: 0.7688 (mtp) REVERT: Y 43 GLN cc_start: 0.9421 (mm110) cc_final: 0.9004 (mm110) REVERT: Y 54 GLN cc_start: 0.7192 (tt0) cc_final: 0.6757 (tt0) REVERT: Y 58 ASP cc_start: 0.8196 (m-30) cc_final: 0.7805 (m-30) REVERT: Y 85 ASP cc_start: 0.9270 (OUTLIER) cc_final: 0.8822 (t70) REVERT: Y 92 GLN cc_start: 0.6507 (tm-30) cc_final: 0.6058 (tm-30) REVERT: Y 150 THR cc_start: 0.8932 (OUTLIER) cc_final: 0.8620 (m) REVERT: Y 154 ASN cc_start: 0.9539 (m110) cc_final: 0.8694 (m-40) REVERT: Y 181 GLN cc_start: 0.8617 (tt0) cc_final: 0.8374 (tt0) REVERT: Y 183 ARG cc_start: 0.9213 (mtm-85) cc_final: 0.8945 (mtm110) REVERT: Z 24 LEU cc_start: 0.8056 (mt) cc_final: 0.7640 (mt) REVERT: Z 30 ASP cc_start: 0.8662 (p0) cc_final: 0.8232 (p0) REVERT: Z 34 ASP cc_start: 0.8077 (m-30) cc_final: 0.7427 (m-30) REVERT: Z 37 ASN cc_start: 0.9397 (m-40) cc_final: 0.8852 (m110) REVERT: Z 72 LYS cc_start: 0.8558 (ttpp) cc_final: 0.7950 (mtpt) REVERT: Z 73 GLU cc_start: 0.8558 (tt0) cc_final: 0.8279 (tt0) REVERT: Z 87 LYS cc_start: 0.9321 (mmtt) cc_final: 0.9064 (mmmt) REVERT: Z 123 ILE cc_start: 0.9014 (mp) cc_final: 0.8463 (mm) REVERT: Z 165 ASN cc_start: 0.9499 (m-40) cc_final: 0.9265 (m110) REVERT: Z 168 ASN cc_start: 0.9210 (t0) cc_final: 0.8991 (t0) REVERT: Z 174 ARG cc_start: 0.8511 (ttt180) cc_final: 0.8276 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8549 (tt0) cc_final: 0.8310 (tt0) REVERT: a 31 ASP cc_start: 0.8704 (t0) cc_final: 0.8341 (t70) REVERT: a 37 ASN cc_start: 0.9234 (m-40) cc_final: 0.8814 (m110) REVERT: a 43 GLN cc_start: 0.9343 (mm110) cc_final: 0.9120 (mm-40) REVERT: a 48 MET cc_start: 0.8261 (tmm) cc_final: 0.8055 (tmm) REVERT: a 58 ASP cc_start: 0.7729 (m-30) cc_final: 0.7469 (m-30) REVERT: a 63 LYS cc_start: 0.9226 (tptp) cc_final: 0.8867 (tttp) REVERT: a 92 GLN cc_start: 0.7314 (pp30) cc_final: 0.6995 (pp30) REVERT: a 115 ARG cc_start: 0.7940 (tpp-160) cc_final: 0.7101 (tpp-160) REVERT: a 151 THR cc_start: 0.9010 (p) cc_final: 0.8473 (t) REVERT: b 23 ASP cc_start: 0.8298 (t70) cc_final: 0.7793 (p0) REVERT: b 30 ASP cc_start: 0.8203 (p0) cc_final: 0.7859 (p0) REVERT: b 31 ASP cc_start: 0.9288 (m-30) cc_final: 0.8824 (m-30) REVERT: b 69 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8268 (mt-10) REVERT: b 113 ASP cc_start: 0.7088 (m-30) cc_final: 0.6825 (m-30) REVERT: b 174 ARG cc_start: 0.8481 (ttt180) cc_final: 0.8056 (ttp80) REVERT: b 183 ARG cc_start: 0.9124 (mtm-85) cc_final: 0.8739 (mtp85) outliers start: 225 outliers final: 174 residues processed: 2004 average time/residue: 0.2031 time to fit residues: 669.2966 Evaluate side-chains 2076 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 186 poor density : 1890 time to evaluate : 1.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 91 VAL Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 127 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 102 GLN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain N residue 52 MET Chi-restraints excluded: chain N residue 85 ASP Chi-restraints excluded: chain N residue 129 GLN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 170 LEU Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 108 ILE Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 78 GLN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain U residue 170 LEU Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 59 LEU Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 240 optimal weight: 0.5980 chunk 260 optimal weight: 3.9990 chunk 82 optimal weight: 0.7980 chunk 72 optimal weight: 0.9990 chunk 255 optimal weight: 6.9990 chunk 435 optimal weight: 7.9990 chunk 135 optimal weight: 2.9990 chunk 245 optimal weight: 0.8980 chunk 150 optimal weight: 0.5980 chunk 205 optimal weight: 0.8980 chunk 443 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 127 ASN ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 56 GLN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN L 68 ASN M 92 GLN ** M 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN P 37 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 ASN T 68 ASN U 154 ASN V 165 ASN ** Y 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 127 ASN Y 165 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 68 ASN a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.142716 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.110510 restraints weight = 56654.938| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.113381 restraints weight = 25695.702| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.115132 restraints weight = 16025.244| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.116090 restraints weight = 12380.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.116518 restraints weight = 10885.650| |-----------------------------------------------------------------------------| r_work (final): 0.3345 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.5126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 36484 Z= 0.138 Angle : 0.615 9.101 49280 Z= 0.320 Chirality : 0.039 0.234 5908 Planarity : 0.004 0.066 6468 Dihedral : 7.271 89.812 5013 Min Nonbonded Distance : 2.318 Molprobity Statistics. All-atom Clashscore : 7.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.09 % Favored : 93.91 % Rotamer: Outliers : 5.58 % Allowed : 30.26 % Favored : 64.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.93 (0.13), residues: 4732 helix: 1.67 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.16 (0.16), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG Y 115 TYR 0.022 0.001 TYR L 53 PHE 0.020 0.001 PHE P 64 Details of bonding type rmsd covalent geometry : bond 0.00299 (36484) covalent geometry : angle 0.61455 (49280) hydrogen bonds : bond 0.04784 ( 2156) hydrogen bonds : angle 4.59361 ( 6468) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2136 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 225 poor density : 1911 time to evaluate : 1.284 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: A 37 ASN cc_start: 0.9205 (m-40) cc_final: 0.8290 (m110) REVERT: A 53 TYR cc_start: 0.9299 (t80) cc_final: 0.8856 (t80) REVERT: A 56 GLN cc_start: 0.8830 (tp40) cc_final: 0.8619 (tp40) REVERT: A 78 GLN cc_start: 0.8115 (OUTLIER) cc_final: 0.7482 (mt0) REVERT: A 82 ASN cc_start: 0.8698 (m-40) cc_final: 0.8072 (m-40) REVERT: A 112 ASN cc_start: 0.8442 (m-40) cc_final: 0.7226 (p0) REVERT: A 147 ASN cc_start: 0.9360 (m-40) cc_final: 0.9097 (m-40) REVERT: A 162 GLN cc_start: 0.8634 (OUTLIER) cc_final: 0.7262 (mp10) REVERT: B 31 ASP cc_start: 0.8375 (m-30) cc_final: 0.7752 (m-30) REVERT: B 56 GLN cc_start: 0.9161 (tp40) cc_final: 0.8722 (tp40) REVERT: B 58 ASP cc_start: 0.7987 (m-30) cc_final: 0.7506 (m-30) REVERT: B 82 ASN cc_start: 0.9062 (m-40) cc_final: 0.8676 (m110) REVERT: B 85 ASP cc_start: 0.8800 (t0) cc_final: 0.8414 (t0) REVERT: B 108 ILE cc_start: 0.9038 (mt) cc_final: 0.8785 (mt) REVERT: B 113 ASP cc_start: 0.7483 (m-30) cc_final: 0.6808 (m-30) REVERT: B 157 GLN cc_start: 0.9045 (tp-100) cc_final: 0.8478 (tp40) REVERT: B 162 GLN cc_start: 0.8930 (tm-30) cc_final: 0.7697 (mp10) REVERT: B 169 LEU cc_start: 0.9322 (mt) cc_final: 0.8917 (mt) REVERT: C 48 MET cc_start: 0.8995 (tmm) cc_final: 0.8573 (tmm) REVERT: C 73 GLU cc_start: 0.8579 (tp30) cc_final: 0.8212 (tp30) REVERT: C 82 ASN cc_start: 0.8777 (m-40) cc_final: 0.8265 (m-40) REVERT: C 85 ASP cc_start: 0.8636 (t0) cc_final: 0.8370 (t0) REVERT: C 87 LYS cc_start: 0.8366 (mmmm) cc_final: 0.7846 (mmtt) REVERT: C 135 LEU cc_start: 0.8294 (mt) cc_final: 0.8091 (mm) REVERT: C 155 ASN cc_start: 0.9077 (OUTLIER) cc_final: 0.8696 (t0) REVERT: C 162 GLN cc_start: 0.8973 (OUTLIER) cc_final: 0.8544 (tm130) REVERT: D 48 MET cc_start: 0.8546 (tmm) cc_final: 0.8338 (ttp) REVERT: D 57 SER cc_start: 0.9400 (t) cc_final: 0.9098 (p) REVERT: D 60 SER cc_start: 0.9336 (m) cc_final: 0.8973 (m) REVERT: D 82 ASN cc_start: 0.8805 (m-40) cc_final: 0.8484 (m-40) REVERT: D 92 GLN cc_start: 0.8471 (tt0) cc_final: 0.7470 (tm-30) REVERT: D 108 ILE cc_start: 0.8969 (mm) cc_final: 0.8710 (tp) REVERT: D 142 ILE cc_start: 0.9240 (tt) cc_final: 0.9015 (tt) REVERT: D 181 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.8241 (pt0) REVERT: D 183 ARG cc_start: 0.8813 (mtm-85) cc_final: 0.8533 (mtm110) REVERT: E 31 ASP cc_start: 0.8700 (m-30) cc_final: 0.8363 (m-30) REVERT: E 82 ASN cc_start: 0.8811 (m-40) cc_final: 0.8540 (m-40) REVERT: E 90 ASP cc_start: 0.8498 (m-30) cc_final: 0.8047 (m-30) REVERT: E 96 ASP cc_start: 0.7651 (t0) cc_final: 0.7320 (t0) REVERT: E 108 ILE cc_start: 0.8621 (mt) cc_final: 0.8342 (mp) REVERT: E 142 ILE cc_start: 0.9145 (tt) cc_final: 0.8814 (tt) REVERT: E 181 GLN cc_start: 0.8984 (OUTLIER) cc_final: 0.8730 (pt0) REVERT: F 57 SER cc_start: 0.9430 (t) cc_final: 0.9192 (p) REVERT: F 80 MET cc_start: 0.8610 (mmm) cc_final: 0.7308 (mmm) REVERT: F 88 ILE cc_start: 0.8904 (tp) cc_final: 0.8512 (pt) REVERT: F 113 ASP cc_start: 0.7617 (m-30) cc_final: 0.6984 (m-30) REVERT: F 174 ARG cc_start: 0.8664 (ttt180) cc_final: 0.8228 (ttp80) REVERT: F 183 ARG cc_start: 0.8920 (mtm-85) cc_final: 0.8290 (mtp180) REVERT: G 54 GLN cc_start: 0.8088 (tt0) cc_final: 0.7763 (tt0) REVERT: G 113 ASP cc_start: 0.8251 (m-30) cc_final: 0.7770 (m-30) REVERT: G 162 GLN cc_start: 0.9053 (tm-30) cc_final: 0.8290 (tm-30) REVERT: H 34 ASP cc_start: 0.7888 (m-30) cc_final: 0.7545 (m-30) REVERT: H 36 PHE cc_start: 0.9311 (m-10) cc_final: 0.8870 (m-10) REVERT: H 60 SER cc_start: 0.9258 (m) cc_final: 0.8212 (t) REVERT: H 64 PHE cc_start: 0.9482 (m-10) cc_final: 0.9041 (m-10) REVERT: H 87 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8503 (mmmt) REVERT: H 102 GLN cc_start: 0.6862 (mt0) cc_final: 0.6561 (mp10) REVERT: H 113 ASP cc_start: 0.8250 (m-30) cc_final: 0.7469 (m-30) REVERT: H 170 LEU cc_start: 0.9519 (mt) cc_final: 0.9312 (mt) REVERT: H 174 ARG cc_start: 0.8298 (mtp-110) cc_final: 0.7935 (mtp-110) REVERT: I 61 ILE cc_start: 0.9365 (mm) cc_final: 0.9125 (mm) REVERT: I 82 ASN cc_start: 0.9014 (m-40) cc_final: 0.8361 (m-40) REVERT: I 92 GLN cc_start: 0.8308 (pt0) cc_final: 0.8013 (pt0) REVERT: I 150 THR cc_start: 0.8506 (OUTLIER) cc_final: 0.7975 (t) REVERT: I 154 ASN cc_start: 0.8721 (m-40) cc_final: 0.8372 (m-40) REVERT: J 80 MET cc_start: 0.8930 (mmm) cc_final: 0.7775 (mmm) REVERT: J 108 ILE cc_start: 0.8948 (mt) cc_final: 0.8479 (pt) REVERT: K 73 GLU cc_start: 0.8203 (tt0) cc_final: 0.7860 (tt0) REVERT: K 113 ASP cc_start: 0.6236 (m-30) cc_final: 0.5923 (m-30) REVERT: K 139 LYS cc_start: 0.8874 (ttpp) cc_final: 0.8553 (tttm) REVERT: K 176 ASP cc_start: 0.8419 (m-30) cc_final: 0.8064 (m-30) REVERT: L 38 LYS cc_start: 0.9211 (tttm) cc_final: 0.8908 (tttt) REVERT: L 72 LYS cc_start: 0.8451 (ttpp) cc_final: 0.8119 (mtpt) REVERT: L 78 GLN cc_start: 0.8196 (pm20) cc_final: 0.7726 (pm20) REVERT: L 90 ASP cc_start: 0.8172 (m-30) cc_final: 0.7876 (t70) REVERT: L 113 ASP cc_start: 0.8019 (m-30) cc_final: 0.7596 (m-30) REVERT: L 148 ASN cc_start: 0.8915 (p0) cc_final: 0.8454 (p0) REVERT: M 31 ASP cc_start: 0.8908 (OUTLIER) cc_final: 0.8449 (m-30) REVERT: M 87 LYS cc_start: 0.8950 (mmtt) cc_final: 0.8406 (mmmt) REVERT: M 90 ASP cc_start: 0.8437 (m-30) cc_final: 0.7855 (m-30) REVERT: M 113 ASP cc_start: 0.6964 (m-30) cc_final: 0.6633 (m-30) REVERT: M 162 GLN cc_start: 0.9286 (OUTLIER) cc_final: 0.8503 (tm-30) REVERT: M 169 LEU cc_start: 0.9365 (mt) cc_final: 0.8875 (mt) REVERT: M 181 GLN cc_start: 0.8238 (tt0) cc_final: 0.7655 (tt0) REVERT: N 54 GLN cc_start: 0.7835 (tt0) cc_final: 0.7329 (tt0) REVERT: N 87 LYS cc_start: 0.8462 (mmtt) cc_final: 0.8252 (mmmt) REVERT: N 139 LYS cc_start: 0.8931 (ttpp) cc_final: 0.8656 (ttmm) REVERT: N 142 ILE cc_start: 0.8860 (tt) cc_final: 0.8618 (tt) REVERT: N 147 ASN cc_start: 0.9116 (m-40) cc_final: 0.8541 (t0) REVERT: O 36 PHE cc_start: 0.9344 (m-10) cc_final: 0.8851 (m-10) REVERT: O 64 PHE cc_start: 0.9401 (m-10) cc_final: 0.9171 (m-80) REVERT: O 102 GLN cc_start: 0.6834 (pm20) cc_final: 0.6554 (pm20) REVERT: O 137 THR cc_start: 0.8617 (t) cc_final: 0.8370 (t) REVERT: O 139 LYS cc_start: 0.9229 (ttpp) cc_final: 0.8948 (ttpp) REVERT: O 189 SER cc_start: 0.9111 (p) cc_final: 0.8875 (p) REVERT: P 51 TYR cc_start: 0.8721 (t80) cc_final: 0.8445 (t80) REVERT: P 115 ARG cc_start: 0.8269 (tpp-160) cc_final: 0.7408 (tpp-160) REVERT: P 162 GLN cc_start: 0.9223 (OUTLIER) cc_final: 0.8341 (tm-30) REVERT: Q 30 ASP cc_start: 0.8287 (p0) cc_final: 0.7882 (p0) REVERT: Q 53 TYR cc_start: 0.9397 (t80) cc_final: 0.9184 (t80) REVERT: Q 80 MET cc_start: 0.9037 (mmp) cc_final: 0.8723 (mmp) REVERT: Q 136 GLN cc_start: 0.8548 (tp40) cc_final: 0.8239 (mm110) REVERT: Q 139 LYS cc_start: 0.8619 (ttpp) cc_final: 0.8343 (ttpm) REVERT: Q 154 ASN cc_start: 0.9659 (m110) cc_final: 0.8714 (m-40) REVERT: Q 162 GLN cc_start: 0.8987 (tm-30) cc_final: 0.8595 (tm-30) REVERT: Q 172 SER cc_start: 0.9536 (OUTLIER) cc_final: 0.8840 (m) REVERT: R 47 LEU cc_start: 0.9291 (tp) cc_final: 0.8982 (tp) REVERT: R 87 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8293 (mmmt) REVERT: R 90 ASP cc_start: 0.7819 (m-30) cc_final: 0.7592 (m-30) REVERT: R 92 GLN cc_start: 0.6578 (pp30) cc_final: 0.6310 (pp30) REVERT: R 113 ASP cc_start: 0.7474 (m-30) cc_final: 0.7143 (m-30) REVERT: R 142 ILE cc_start: 0.9025 (tt) cc_final: 0.8746 (tt) REVERT: S 27 MET cc_start: 0.8635 (OUTLIER) cc_final: 0.8255 (tpp) REVERT: S 52 MET cc_start: 0.8815 (mtp) cc_final: 0.8555 (mtm) REVERT: S 68 ASN cc_start: 0.9586 (t0) cc_final: 0.9283 (t0) REVERT: S 80 MET cc_start: 0.8700 (mmp) cc_final: 0.8316 (mmm) REVERT: S 102 GLN cc_start: 0.7582 (pm20) cc_final: 0.7290 (pm20) REVERT: S 137 THR cc_start: 0.9050 (t) cc_final: 0.8722 (t) REVERT: S 142 ILE cc_start: 0.9155 (tt) cc_final: 0.8861 (tt) REVERT: S 162 GLN cc_start: 0.9203 (OUTLIER) cc_final: 0.8735 (tm-30) REVERT: S 176 ASP cc_start: 0.8358 (m-30) cc_final: 0.7883 (m-30) REVERT: T 30 ASP cc_start: 0.8359 (OUTLIER) cc_final: 0.7865 (p0) REVERT: T 34 ASP cc_start: 0.7200 (m-30) cc_final: 0.6868 (m-30) REVERT: T 57 SER cc_start: 0.9341 (OUTLIER) cc_final: 0.8951 (p) REVERT: T 80 MET cc_start: 0.8194 (mmt) cc_final: 0.7697 (mmp) REVERT: T 90 ASP cc_start: 0.7792 (m-30) cc_final: 0.7557 (m-30) REVERT: T 176 ASP cc_start: 0.7644 (m-30) cc_final: 0.7284 (m-30) REVERT: U 38 LYS cc_start: 0.9620 (tttm) cc_final: 0.8968 (ttmm) REVERT: U 90 ASP cc_start: 0.8156 (m-30) cc_final: 0.7805 (m-30) REVERT: U 96 ASP cc_start: 0.8375 (t0) cc_final: 0.7836 (t70) REVERT: U 147 ASN cc_start: 0.9041 (m-40) cc_final: 0.8597 (t0) REVERT: U 162 GLN cc_start: 0.9172 (tp40) cc_final: 0.8767 (tp40) REVERT: U 182 TYR cc_start: 0.9605 (t80) cc_final: 0.9393 (t80) REVERT: V 27 MET cc_start: 0.7864 (mtp) cc_final: 0.7614 (ttm) REVERT: V 34 ASP cc_start: 0.7706 (m-30) cc_final: 0.7466 (m-30) REVERT: V 96 ASP cc_start: 0.7875 (t0) cc_final: 0.7429 (t0) REVERT: V 113 ASP cc_start: 0.7607 (m-30) cc_final: 0.7190 (m-30) REVERT: V 139 LYS cc_start: 0.8870 (ttpp) cc_final: 0.8611 (tttp) REVERT: V 155 ASN cc_start: 0.8809 (m-40) cc_final: 0.8355 (m-40) REVERT: W 29 LYS cc_start: 0.8065 (tppt) cc_final: 0.7720 (mmmm) REVERT: W 38 LYS cc_start: 0.9511 (tttm) cc_final: 0.9044 (ttmm) REVERT: W 48 MET cc_start: 0.8288 (tmm) cc_final: 0.7415 (ttm) REVERT: W 72 LYS cc_start: 0.8860 (ttmm) cc_final: 0.8634 (ttpp) REVERT: W 88 ILE cc_start: 0.8783 (tt) cc_final: 0.8557 (pt) REVERT: W 174 ARG cc_start: 0.8801 (ttp80) cc_final: 0.8520 (mtp180) REVERT: W 183 ARG cc_start: 0.9148 (mtm-85) cc_final: 0.8732 (mtp180) REVERT: X 53 TYR cc_start: 0.9342 (t80) cc_final: 0.8858 (t80) REVERT: X 61 ILE cc_start: 0.9625 (mt) cc_final: 0.9151 (tt) REVERT: X 72 LYS cc_start: 0.8759 (ttpp) cc_final: 0.8470 (mmtt) REVERT: X 85 ASP cc_start: 0.8804 (t0) cc_final: 0.8511 (t0) REVERT: X 142 ILE cc_start: 0.9217 (tt) cc_final: 0.8810 (tt) REVERT: X 157 GLN cc_start: 0.8982 (tp-100) cc_final: 0.8475 (tp40) REVERT: X 162 GLN cc_start: 0.8449 (tm-30) cc_final: 0.7561 (mp10) REVERT: X 163 MET cc_start: 0.8765 (mtp) cc_final: 0.8372 (mtm) REVERT: X 174 ARG cc_start: 0.8900 (ttt180) cc_final: 0.8351 (ttp80) REVERT: Y 43 GLN cc_start: 0.9421 (mm110) cc_final: 0.9002 (mm110) REVERT: Y 54 GLN cc_start: 0.7208 (tt0) cc_final: 0.6777 (tt0) REVERT: Y 58 ASP cc_start: 0.8196 (m-30) cc_final: 0.7811 (m-30) REVERT: Y 85 ASP cc_start: 0.9281 (OUTLIER) cc_final: 0.8782 (t70) REVERT: Y 92 GLN cc_start: 0.6520 (tm-30) cc_final: 0.6107 (tm-30) REVERT: Y 108 ILE cc_start: 0.8814 (mm) cc_final: 0.8531 (tp) REVERT: Y 137 THR cc_start: 0.8917 (t) cc_final: 0.8649 (t) REVERT: Y 150 THR cc_start: 0.8882 (OUTLIER) cc_final: 0.8557 (m) REVERT: Y 154 ASN cc_start: 0.9389 (m110) cc_final: 0.8609 (m-40) REVERT: Y 181 GLN cc_start: 0.8624 (tt0) cc_final: 0.8398 (tt0) REVERT: Y 183 ARG cc_start: 0.9218 (mtm-85) cc_final: 0.8957 (mtm110) REVERT: Z 24 LEU cc_start: 0.8090 (mt) cc_final: 0.7676 (mt) REVERT: Z 30 ASP cc_start: 0.8665 (p0) cc_final: 0.8224 (p0) REVERT: Z 34 ASP cc_start: 0.8077 (m-30) cc_final: 0.7432 (m-30) REVERT: Z 37 ASN cc_start: 0.9382 (m-40) cc_final: 0.8835 (m110) REVERT: Z 73 GLU cc_start: 0.8558 (tt0) cc_final: 0.8341 (tt0) REVERT: Z 87 LYS cc_start: 0.9293 (mmtt) cc_final: 0.9002 (mmmt) REVERT: Z 123 ILE cc_start: 0.9013 (mp) cc_final: 0.8542 (mm) REVERT: Z 165 ASN cc_start: 0.9496 (m-40) cc_final: 0.9264 (m110) REVERT: Z 168 ASN cc_start: 0.9216 (t0) cc_final: 0.8952 (t0) REVERT: Z 174 ARG cc_start: 0.8510 (ttt180) cc_final: 0.8051 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8481 (tt0) cc_final: 0.8178 (tt0) REVERT: a 37 ASN cc_start: 0.9237 (m-40) cc_final: 0.8804 (m110) REVERT: a 43 GLN cc_start: 0.9350 (mm110) cc_final: 0.9134 (mm-40) REVERT: a 48 MET cc_start: 0.8193 (tmm) cc_final: 0.7928 (tmm) REVERT: a 58 ASP cc_start: 0.7744 (m-30) cc_final: 0.7473 (m-30) REVERT: a 63 LYS cc_start: 0.9261 (tptp) cc_final: 0.8855 (tttp) REVERT: a 115 ARG cc_start: 0.7947 (tpp-160) cc_final: 0.7013 (tpp-160) REVERT: a 145 LYS cc_start: 0.8411 (tttt) cc_final: 0.8198 (ttpt) REVERT: a 151 THR cc_start: 0.8966 (p) cc_final: 0.8437 (m) REVERT: b 23 ASP cc_start: 0.8423 (t70) cc_final: 0.7845 (p0) REVERT: b 30 ASP cc_start: 0.8232 (p0) cc_final: 0.7880 (p0) REVERT: b 31 ASP cc_start: 0.9317 (m-30) cc_final: 0.8827 (m-30) REVERT: b 69 GLU cc_start: 0.8437 (mm-30) cc_final: 0.8048 (mt-10) REVERT: b 113 ASP cc_start: 0.7102 (m-30) cc_final: 0.6823 (m-30) REVERT: b 165 ASN cc_start: 0.9535 (m-40) cc_final: 0.9052 (m-40) REVERT: b 174 ARG cc_start: 0.8535 (ttt180) cc_final: 0.8057 (ttp80) REVERT: b 183 ARG cc_start: 0.9033 (mtm-85) cc_final: 0.8648 (mtp85) outliers start: 225 outliers final: 184 residues processed: 1985 average time/residue: 0.2043 time to fit residues: 667.8765 Evaluate side-chains 2055 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 201 poor density : 1854 time to evaluate : 1.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 91 VAL Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 162 GLN Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 127 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 102 GLN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 52 MET Chi-restraints excluded: chain N residue 85 ASP Chi-restraints excluded: chain N residue 129 GLN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 151 THR Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 170 LEU Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 108 ILE Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain U residue 152 THR Chi-restraints excluded: chain U residue 170 LEU Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 107 VAL Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 67 MET Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 69 optimal weight: 1.9990 chunk 59 optimal weight: 5.9990 chunk 395 optimal weight: 0.6980 chunk 437 optimal weight: 0.3980 chunk 160 optimal weight: 10.0000 chunk 231 optimal weight: 7.9990 chunk 130 optimal weight: 0.9980 chunk 101 optimal weight: 1.9990 chunk 473 optimal weight: 5.9990 chunk 146 optimal weight: 0.0970 chunk 153 optimal weight: 6.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN E 92 GLN E 127 ASN F 82 ASN I 56 GLN I 148 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN L 68 ASN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN P 155 ASN Q 168 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 178 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN U 168 ASN V 165 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN ** Y 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 127 ASN Y 168 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 161 GLN ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.142581 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.110268 restraints weight = 56798.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.113165 restraints weight = 25891.996| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.114904 restraints weight = 16125.444| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.115862 restraints weight = 12470.043| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 21)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.116248 restraints weight = 10974.717| |-----------------------------------------------------------------------------| r_work (final): 0.3348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8342 moved from start: 0.5246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 36484 Z= 0.142 Angle : 0.636 10.171 49280 Z= 0.330 Chirality : 0.040 0.246 5908 Planarity : 0.004 0.067 6468 Dihedral : 7.235 88.292 5013 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.11 % Favored : 93.89 % Rotamer: Outliers : 5.83 % Allowed : 30.63 % Favored : 63.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.00 (0.13), residues: 4732 helix: 1.72 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.14 (0.17), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG Z 183 TYR 0.023 0.001 TYR L 53 PHE 0.027 0.001 PHE R 64 Details of bonding type rmsd covalent geometry : bond 0.00313 (36484) covalent geometry : angle 0.63555 (49280) hydrogen bonds : bond 0.04820 ( 2156) hydrogen bonds : angle 4.59833 ( 6468) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2114 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 235 poor density : 1879 time to evaluate : 1.279 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: A 53 TYR cc_start: 0.9313 (t80) cc_final: 0.8791 (t80) REVERT: A 78 GLN cc_start: 0.8050 (OUTLIER) cc_final: 0.7376 (mt0) REVERT: A 82 ASN cc_start: 0.8694 (m-40) cc_final: 0.8065 (m-40) REVERT: A 102 GLN cc_start: 0.7007 (pt0) cc_final: 0.6570 (pt0) REVERT: A 162 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.7166 (mp10) REVERT: B 31 ASP cc_start: 0.8323 (m-30) cc_final: 0.7739 (m-30) REVERT: B 56 GLN cc_start: 0.9105 (tp40) cc_final: 0.8723 (tp40) REVERT: B 58 ASP cc_start: 0.7993 (m-30) cc_final: 0.7513 (m-30) REVERT: B 82 ASN cc_start: 0.9064 (m-40) cc_final: 0.8680 (m110) REVERT: B 85 ASP cc_start: 0.8814 (t0) cc_final: 0.8429 (t0) REVERT: B 108 ILE cc_start: 0.9046 (mt) cc_final: 0.8742 (mt) REVERT: B 113 ASP cc_start: 0.7506 (m-30) cc_final: 0.6824 (m-30) REVERT: B 138 VAL cc_start: 0.9167 (t) cc_final: 0.8859 (p) REVERT: B 157 GLN cc_start: 0.9069 (tp-100) cc_final: 0.8482 (tp40) REVERT: B 162 GLN cc_start: 0.8929 (tm-30) cc_final: 0.7713 (mp10) REVERT: B 169 LEU cc_start: 0.9312 (mt) cc_final: 0.8924 (mt) REVERT: C 48 MET cc_start: 0.8926 (tmm) cc_final: 0.8382 (tmm) REVERT: C 73 GLU cc_start: 0.8559 (tp30) cc_final: 0.8216 (tp30) REVERT: C 82 ASN cc_start: 0.8781 (m-40) cc_final: 0.8306 (m-40) REVERT: C 85 ASP cc_start: 0.8642 (t0) cc_final: 0.8389 (t0) REVERT: C 87 LYS cc_start: 0.8396 (mmmm) cc_final: 0.7871 (mmtt) REVERT: C 155 ASN cc_start: 0.9075 (OUTLIER) cc_final: 0.8694 (t0) REVERT: C 162 GLN cc_start: 0.8992 (OUTLIER) cc_final: 0.8555 (tm130) REVERT: D 57 SER cc_start: 0.9466 (t) cc_final: 0.9204 (p) REVERT: D 82 ASN cc_start: 0.8802 (m-40) cc_final: 0.8487 (m-40) REVERT: D 92 GLN cc_start: 0.8480 (tt0) cc_final: 0.7451 (tm-30) REVERT: D 108 ILE cc_start: 0.8955 (mm) cc_final: 0.8685 (tp) REVERT: D 142 ILE cc_start: 0.9253 (tt) cc_final: 0.9025 (tt) REVERT: D 181 GLN cc_start: 0.8612 (OUTLIER) cc_final: 0.8340 (pt0) REVERT: D 183 ARG cc_start: 0.8804 (mtm-85) cc_final: 0.8540 (mtm110) REVERT: E 31 ASP cc_start: 0.8758 (m-30) cc_final: 0.8414 (m-30) REVERT: E 72 LYS cc_start: 0.8564 (mmmt) cc_final: 0.8302 (mmmm) REVERT: E 82 ASN cc_start: 0.8707 (m-40) cc_final: 0.8387 (m-40) REVERT: E 90 ASP cc_start: 0.8497 (m-30) cc_final: 0.8044 (m-30) REVERT: E 96 ASP cc_start: 0.7622 (t0) cc_final: 0.7277 (t0) REVERT: E 142 ILE cc_start: 0.9143 (tt) cc_final: 0.8815 (tt) REVERT: E 181 GLN cc_start: 0.9007 (OUTLIER) cc_final: 0.8757 (pt0) REVERT: F 80 MET cc_start: 0.8643 (mmm) cc_final: 0.7331 (mmm) REVERT: F 88 ILE cc_start: 0.8907 (tp) cc_final: 0.8439 (pt) REVERT: F 107 VAL cc_start: 0.8476 (OUTLIER) cc_final: 0.8189 (t) REVERT: F 113 ASP cc_start: 0.7641 (m-30) cc_final: 0.7154 (m-30) REVERT: F 139 LYS cc_start: 0.8670 (ttmm) cc_final: 0.8226 (ttmt) REVERT: F 174 ARG cc_start: 0.8671 (ttt180) cc_final: 0.8308 (ttp80) REVERT: F 183 ARG cc_start: 0.8909 (mtm-85) cc_final: 0.8232 (mtp180) REVERT: G 54 GLN cc_start: 0.8173 (tt0) cc_final: 0.7863 (tt0) REVERT: G 85 ASP cc_start: 0.8525 (OUTLIER) cc_final: 0.7669 (t0) REVERT: G 113 ASP cc_start: 0.8271 (m-30) cc_final: 0.7853 (m-30) REVERT: G 139 LYS cc_start: 0.8551 (ttpp) cc_final: 0.8152 (ttmt) REVERT: G 162 GLN cc_start: 0.9051 (tm-30) cc_final: 0.8287 (tm-30) REVERT: H 34 ASP cc_start: 0.7891 (m-30) cc_final: 0.7537 (m-30) REVERT: H 36 PHE cc_start: 0.9316 (m-10) cc_final: 0.8874 (m-10) REVERT: H 53 TYR cc_start: 0.9353 (t80) cc_final: 0.9088 (t80) REVERT: H 60 SER cc_start: 0.9223 (m) cc_final: 0.8184 (t) REVERT: H 64 PHE cc_start: 0.9347 (m-10) cc_final: 0.8881 (m-10) REVERT: H 87 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8637 (mmmt) REVERT: H 102 GLN cc_start: 0.6934 (mt0) cc_final: 0.6635 (mp10) REVERT: H 113 ASP cc_start: 0.8263 (m-30) cc_final: 0.7479 (m-30) REVERT: H 170 LEU cc_start: 0.9501 (mt) cc_final: 0.9298 (mt) REVERT: H 174 ARG cc_start: 0.8305 (mtp-110) cc_final: 0.7922 (mtp-110) REVERT: I 61 ILE cc_start: 0.9386 (mm) cc_final: 0.9147 (mm) REVERT: I 136 GLN cc_start: 0.8492 (tp40) cc_final: 0.8252 (tp40) REVERT: I 150 THR cc_start: 0.8507 (OUTLIER) cc_final: 0.8110 (t) REVERT: I 154 ASN cc_start: 0.8619 (m-40) cc_final: 0.8347 (m-40) REVERT: J 80 MET cc_start: 0.8910 (mmm) cc_final: 0.7682 (mmm) REVERT: J 108 ILE cc_start: 0.8926 (mt) cc_final: 0.8446 (pt) REVERT: J 113 ASP cc_start: 0.6426 (m-30) cc_final: 0.6184 (m-30) REVERT: J 139 LYS cc_start: 0.8794 (tptm) cc_final: 0.8576 (tppt) REVERT: K 67 MET cc_start: 0.8071 (mtp) cc_final: 0.7866 (mtp) REVERT: K 69 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7719 (mm-30) REVERT: K 73 GLU cc_start: 0.8319 (tt0) cc_final: 0.7970 (tt0) REVERT: K 113 ASP cc_start: 0.6273 (m-30) cc_final: 0.5950 (m-30) REVERT: K 176 ASP cc_start: 0.8465 (m-30) cc_final: 0.8087 (m-30) REVERT: L 38 LYS cc_start: 0.9229 (tttm) cc_final: 0.8924 (tttt) REVERT: L 72 LYS cc_start: 0.8441 (ttpp) cc_final: 0.8062 (mtpt) REVERT: L 78 GLN cc_start: 0.8189 (pm20) cc_final: 0.7738 (pm20) REVERT: L 90 ASP cc_start: 0.8177 (m-30) cc_final: 0.7883 (t70) REVERT: L 113 ASP cc_start: 0.8006 (m-30) cc_final: 0.7609 (m-30) REVERT: L 148 ASN cc_start: 0.8908 (p0) cc_final: 0.8457 (p0) REVERT: M 31 ASP cc_start: 0.8920 (OUTLIER) cc_final: 0.8465 (m-30) REVERT: M 87 LYS cc_start: 0.9052 (mmtt) cc_final: 0.8571 (mmmt) REVERT: M 90 ASP cc_start: 0.8440 (m-30) cc_final: 0.7841 (m-30) REVERT: M 139 LYS cc_start: 0.9122 (ttpp) cc_final: 0.8753 (ttmt) REVERT: M 162 GLN cc_start: 0.9281 (OUTLIER) cc_final: 0.8510 (tm-30) REVERT: M 169 LEU cc_start: 0.9359 (mt) cc_final: 0.8837 (mt) REVERT: M 181 GLN cc_start: 0.8246 (tt0) cc_final: 0.7697 (tt0) REVERT: N 54 GLN cc_start: 0.7834 (tt0) cc_final: 0.7333 (tt0) REVERT: N 87 LYS cc_start: 0.8474 (mmtt) cc_final: 0.8246 (mmmt) REVERT: N 139 LYS cc_start: 0.8923 (ttpp) cc_final: 0.8653 (ttmm) REVERT: N 142 ILE cc_start: 0.8870 (tt) cc_final: 0.8651 (tt) REVERT: N 147 ASN cc_start: 0.9028 (m-40) cc_final: 0.8507 (t0) REVERT: O 64 PHE cc_start: 0.9393 (m-10) cc_final: 0.9179 (m-80) REVERT: O 85 ASP cc_start: 0.8784 (m-30) cc_final: 0.8529 (m-30) REVERT: O 102 GLN cc_start: 0.6903 (pm20) cc_final: 0.6581 (pm20) REVERT: O 137 THR cc_start: 0.8615 (t) cc_final: 0.8367 (t) REVERT: O 139 LYS cc_start: 0.9224 (ttpp) cc_final: 0.8860 (ttpp) REVERT: O 189 SER cc_start: 0.9088 (p) cc_final: 0.8842 (p) REVERT: P 51 TYR cc_start: 0.8741 (t80) cc_final: 0.8452 (t80) REVERT: P 115 ARG cc_start: 0.8295 (tpp-160) cc_final: 0.7432 (tpp-160) REVERT: P 148 ASN cc_start: 0.8861 (p0) cc_final: 0.8558 (p0) REVERT: P 155 ASN cc_start: 0.7418 (OUTLIER) cc_final: 0.7182 (m-40) REVERT: P 169 LEU cc_start: 0.9422 (mm) cc_final: 0.9171 (mp) REVERT: Q 30 ASP cc_start: 0.8283 (p0) cc_final: 0.7873 (p0) REVERT: Q 53 TYR cc_start: 0.9396 (t80) cc_final: 0.9182 (t80) REVERT: Q 69 GLU cc_start: 0.8350 (mm-30) cc_final: 0.7923 (mm-30) REVERT: Q 80 MET cc_start: 0.9045 (mmp) cc_final: 0.8736 (mmp) REVERT: Q 136 GLN cc_start: 0.8614 (tp40) cc_final: 0.8268 (mm110) REVERT: Q 139 LYS cc_start: 0.8600 (ttpp) cc_final: 0.8332 (ttpm) REVERT: Q 162 GLN cc_start: 0.8978 (tm-30) cc_final: 0.8596 (tm-30) REVERT: Q 172 SER cc_start: 0.9553 (OUTLIER) cc_final: 0.8859 (m) REVERT: R 27 MET cc_start: 0.8198 (mtp) cc_final: 0.7733 (ttm) REVERT: R 47 LEU cc_start: 0.9302 (tp) cc_final: 0.8976 (tp) REVERT: R 48 MET cc_start: 0.8362 (tmm) cc_final: 0.8000 (tmm) REVERT: R 87 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8269 (mmmt) REVERT: R 90 ASP cc_start: 0.7842 (m-30) cc_final: 0.7625 (m-30) REVERT: R 92 GLN cc_start: 0.6547 (pp30) cc_final: 0.6286 (pp30) REVERT: R 113 ASP cc_start: 0.7506 (m-30) cc_final: 0.7172 (m-30) REVERT: R 142 ILE cc_start: 0.9024 (tt) cc_final: 0.8752 (tt) REVERT: R 174 ARG cc_start: 0.8894 (ttp80) cc_final: 0.8677 (ttp80) REVERT: S 27 MET cc_start: 0.8532 (OUTLIER) cc_final: 0.8111 (tpp) REVERT: S 52 MET cc_start: 0.8822 (mtp) cc_final: 0.8561 (mtm) REVERT: S 68 ASN cc_start: 0.9601 (t0) cc_final: 0.9328 (t0) REVERT: S 102 GLN cc_start: 0.7565 (pm20) cc_final: 0.7207 (pm20) REVERT: S 137 THR cc_start: 0.9057 (t) cc_final: 0.8719 (t) REVERT: S 142 ILE cc_start: 0.9151 (tt) cc_final: 0.8862 (tt) REVERT: S 162 GLN cc_start: 0.9212 (OUTLIER) cc_final: 0.8820 (tp40) REVERT: S 176 ASP cc_start: 0.8351 (m-30) cc_final: 0.7899 (m-30) REVERT: S 183 ARG cc_start: 0.9118 (mtm110) cc_final: 0.8510 (mtm110) REVERT: T 27 MET cc_start: 0.8104 (mtp) cc_final: 0.7345 (ttm) REVERT: T 30 ASP cc_start: 0.8352 (OUTLIER) cc_final: 0.7827 (p0) REVERT: T 34 ASP cc_start: 0.7164 (m-30) cc_final: 0.6813 (m-30) REVERT: T 38 LYS cc_start: 0.9418 (ttpt) cc_final: 0.8764 (tttt) REVERT: T 57 SER cc_start: 0.9263 (OUTLIER) cc_final: 0.8852 (p) REVERT: T 80 MET cc_start: 0.8217 (mmt) cc_final: 0.7679 (mmp) REVERT: T 90 ASP cc_start: 0.7797 (m-30) cc_final: 0.7554 (m-30) REVERT: T 176 ASP cc_start: 0.7796 (m-30) cc_final: 0.7520 (m-30) REVERT: U 38 LYS cc_start: 0.9619 (tttm) cc_final: 0.8968 (ttmm) REVERT: U 90 ASP cc_start: 0.8185 (m-30) cc_final: 0.7803 (m-30) REVERT: U 96 ASP cc_start: 0.8201 (t0) cc_final: 0.7954 (t70) REVERT: U 147 ASN cc_start: 0.9044 (m-40) cc_final: 0.8504 (t0) REVERT: V 27 MET cc_start: 0.7825 (mtp) cc_final: 0.7528 (ttm) REVERT: V 29 LYS cc_start: 0.8903 (mmmm) cc_final: 0.8539 (tptm) REVERT: V 30 ASP cc_start: 0.8760 (OUTLIER) cc_final: 0.8109 (p0) REVERT: V 34 ASP cc_start: 0.7698 (m-30) cc_final: 0.7453 (m-30) REVERT: V 96 ASP cc_start: 0.7884 (t0) cc_final: 0.7373 (t70) REVERT: V 113 ASP cc_start: 0.7618 (m-30) cc_final: 0.7200 (m-30) REVERT: V 139 LYS cc_start: 0.8853 (ttpp) cc_final: 0.8571 (tttp) REVERT: W 29 LYS cc_start: 0.8073 (tppt) cc_final: 0.7731 (mmmm) REVERT: W 38 LYS cc_start: 0.9500 (tttm) cc_final: 0.9038 (ttmm) REVERT: W 48 MET cc_start: 0.8283 (tmm) cc_final: 0.7416 (ttm) REVERT: W 72 LYS cc_start: 0.8864 (ttmm) cc_final: 0.8647 (ttpp) REVERT: W 88 ILE cc_start: 0.8802 (tt) cc_final: 0.8599 (pt) REVERT: W 174 ARG cc_start: 0.8876 (ttp80) cc_final: 0.8616 (mtp180) REVERT: W 183 ARG cc_start: 0.9140 (mtm-85) cc_final: 0.8742 (mtp180) REVERT: X 53 TYR cc_start: 0.9352 (t80) cc_final: 0.8874 (t80) REVERT: X 85 ASP cc_start: 0.8813 (t0) cc_final: 0.8521 (t0) REVERT: X 115 ARG cc_start: 0.6609 (mmp80) cc_final: 0.6360 (mmp80) REVERT: X 142 ILE cc_start: 0.9227 (tt) cc_final: 0.8820 (tt) REVERT: X 162 GLN cc_start: 0.8457 (tm-30) cc_final: 0.7561 (mp10) REVERT: X 163 MET cc_start: 0.8496 (mtp) cc_final: 0.8092 (mtm) REVERT: X 174 ARG cc_start: 0.8920 (ttt180) cc_final: 0.8356 (ttp80) REVERT: Y 27 MET cc_start: 0.8162 (mtp) cc_final: 0.7718 (mtp) REVERT: Y 43 GLN cc_start: 0.9422 (mm110) cc_final: 0.9008 (mm110) REVERT: Y 54 GLN cc_start: 0.7208 (tt0) cc_final: 0.6786 (tt0) REVERT: Y 58 ASP cc_start: 0.8205 (m-30) cc_final: 0.7820 (m-30) REVERT: Y 85 ASP cc_start: 0.9281 (OUTLIER) cc_final: 0.8779 (t0) REVERT: Y 92 GLN cc_start: 0.6522 (tm-30) cc_final: 0.6135 (tm-30) REVERT: Y 108 ILE cc_start: 0.8824 (mm) cc_final: 0.8556 (tp) REVERT: Y 137 THR cc_start: 0.8906 (t) cc_final: 0.8638 (t) REVERT: Y 150 THR cc_start: 0.8885 (OUTLIER) cc_final: 0.8631 (m) REVERT: Y 154 ASN cc_start: 0.9403 (m110) cc_final: 0.8607 (m-40) REVERT: Y 181 GLN cc_start: 0.8638 (tt0) cc_final: 0.8409 (tt0) REVERT: Y 183 ARG cc_start: 0.9227 (mtm-85) cc_final: 0.8957 (mtm110) REVERT: Z 24 LEU cc_start: 0.8113 (mt) cc_final: 0.7694 (mt) REVERT: Z 30 ASP cc_start: 0.8656 (p0) cc_final: 0.8204 (p0) REVERT: Z 34 ASP cc_start: 0.8070 (m-30) cc_final: 0.7425 (m-30) REVERT: Z 37 ASN cc_start: 0.9360 (m-40) cc_final: 0.8819 (m110) REVERT: Z 72 LYS cc_start: 0.8651 (ttmt) cc_final: 0.8257 (mtmt) REVERT: Z 73 GLU cc_start: 0.8504 (tt0) cc_final: 0.8295 (tt0) REVERT: Z 87 LYS cc_start: 0.9301 (mmtt) cc_final: 0.9010 (mmmt) REVERT: Z 123 ILE cc_start: 0.9040 (mp) cc_final: 0.8688 (mm) REVERT: Z 165 ASN cc_start: 0.9487 (m-40) cc_final: 0.9232 (m-40) REVERT: Z 168 ASN cc_start: 0.9223 (t0) cc_final: 0.8983 (t0) REVERT: Z 174 ARG cc_start: 0.8524 (ttt180) cc_final: 0.8066 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8463 (tt0) cc_final: 0.8148 (tt0) REVERT: a 37 ASN cc_start: 0.9232 (m-40) cc_final: 0.8791 (m110) REVERT: a 43 GLN cc_start: 0.9388 (mm110) cc_final: 0.9163 (mm-40) REVERT: a 58 ASP cc_start: 0.7733 (m-30) cc_final: 0.7469 (m-30) REVERT: a 63 LYS cc_start: 0.9187 (tptp) cc_final: 0.8866 (tttp) REVERT: a 92 GLN cc_start: 0.7356 (pp30) cc_final: 0.6802 (pp30) REVERT: a 115 ARG cc_start: 0.7904 (tpp-160) cc_final: 0.7075 (tpp-160) REVERT: a 145 LYS cc_start: 0.8510 (tttt) cc_final: 0.8261 (tttt) REVERT: a 151 THR cc_start: 0.8962 (p) cc_final: 0.8436 (m) REVERT: b 23 ASP cc_start: 0.8432 (t70) cc_final: 0.7844 (p0) REVERT: b 31 ASP cc_start: 0.9323 (m-30) cc_final: 0.8806 (m-30) REVERT: b 63 LYS cc_start: 0.9058 (tptt) cc_final: 0.8842 (tptm) REVERT: b 79 LYS cc_start: 0.9102 (ttpp) cc_final: 0.8891 (ttpp) REVERT: b 87 LYS cc_start: 0.8851 (mmmm) cc_final: 0.8625 (mmmm) REVERT: b 110 TYR cc_start: 0.7865 (p90) cc_final: 0.7516 (p90) REVERT: b 113 ASP cc_start: 0.7093 (m-30) cc_final: 0.6810 (m-30) REVERT: b 174 ARG cc_start: 0.8538 (ttt180) cc_final: 0.8055 (ttp80) REVERT: b 183 ARG cc_start: 0.9089 (mtm-85) cc_final: 0.8723 (mtp85) outliers start: 235 outliers final: 197 residues processed: 1956 average time/residue: 0.2061 time to fit residues: 662.2359 Evaluate side-chains 2057 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 217 poor density : 1840 time to evaluate : 1.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 91 VAL Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 127 ASN Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 162 GLN Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 67 MET Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 127 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 85 ASP Chi-restraints excluded: chain G residue 102 GLN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 52 MET Chi-restraints excluded: chain N residue 85 ASP Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 151 THR Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 155 ASN Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 78 GLN Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 108 ILE Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 78 GLN Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 78 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain U residue 152 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 124 ASP Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain X residue 59 LEU Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 30 ASP Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 127 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 129 GLN Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 67 MET Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 265 optimal weight: 5.9990 chunk 420 optimal weight: 0.7980 chunk 285 optimal weight: 0.5980 chunk 198 optimal weight: 0.7980 chunk 459 optimal weight: 10.0000 chunk 84 optimal weight: 0.9980 chunk 33 optimal weight: 2.9990 chunk 88 optimal weight: 0.7980 chunk 89 optimal weight: 3.9990 chunk 9 optimal weight: 0.7980 chunk 239 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 56 GLN C 127 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN E 92 GLN E 127 ASN F 82 ASN H 56 GLN I 56 GLN I 92 GLN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN L 54 GLN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN P 155 ASN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 43 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 168 ASN V 165 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 68 ASN ** Y 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 127 ASN Y 168 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 68 ASN a 127 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 165 ASN a 168 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.143167 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.110812 restraints weight = 56923.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.113709 restraints weight = 26012.983| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.115438 restraints weight = 16220.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.116391 restraints weight = 12560.561| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.116794 restraints weight = 11069.930| |-----------------------------------------------------------------------------| r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8336 moved from start: 0.5349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 36484 Z= 0.141 Angle : 0.652 9.844 49280 Z= 0.336 Chirality : 0.040 0.252 5908 Planarity : 0.004 0.069 6468 Dihedral : 7.175 86.318 5013 Min Nonbonded Distance : 2.267 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.90 % Favored : 94.10 % Rotamer: Outliers : 5.58 % Allowed : 31.62 % Favored : 62.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.23 (0.13), residues: 4732 helix: 1.85 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.82 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 115 TYR 0.023 0.001 TYR L 53 PHE 0.023 0.001 PHE I 64 Details of bonding type rmsd covalent geometry : bond 0.00309 (36484) covalent geometry : angle 0.65229 (49280) hydrogen bonds : bond 0.04780 ( 2156) hydrogen bonds : angle 4.58244 ( 6468) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2117 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 225 poor density : 1892 time to evaluate : 1.036 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 TYR cc_start: 0.9306 (t80) cc_final: 0.8783 (t80) REVERT: A 78 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7361 (mt0) REVERT: A 82 ASN cc_start: 0.8671 (m-40) cc_final: 0.8064 (m-40) REVERT: A 102 GLN cc_start: 0.7095 (pt0) cc_final: 0.6880 (pt0) REVERT: A 162 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.7162 (mp10) REVERT: B 31 ASP cc_start: 0.8297 (m-30) cc_final: 0.7753 (m-30) REVERT: B 56 GLN cc_start: 0.9107 (tp40) cc_final: 0.8581 (tp40) REVERT: B 58 ASP cc_start: 0.7977 (m-30) cc_final: 0.7520 (m-30) REVERT: B 60 SER cc_start: 0.9358 (m) cc_final: 0.8482 (p) REVERT: B 79 LYS cc_start: 0.8930 (ttpp) cc_final: 0.8230 (tttt) REVERT: B 80 MET cc_start: 0.8338 (mmm) cc_final: 0.7702 (mtt) REVERT: B 82 ASN cc_start: 0.9072 (m-40) cc_final: 0.8709 (m110) REVERT: B 85 ASP cc_start: 0.8823 (t0) cc_final: 0.8442 (t0) REVERT: B 108 ILE cc_start: 0.9011 (mt) cc_final: 0.8704 (mt) REVERT: B 113 ASP cc_start: 0.7532 (m-30) cc_final: 0.6867 (m-30) REVERT: B 138 VAL cc_start: 0.9184 (t) cc_final: 0.8888 (p) REVERT: B 157 GLN cc_start: 0.9075 (tp-100) cc_final: 0.8476 (tp40) REVERT: B 162 GLN cc_start: 0.8937 (tm-30) cc_final: 0.7720 (mp10) REVERT: B 169 LEU cc_start: 0.9301 (mt) cc_final: 0.8932 (mt) REVERT: C 48 MET cc_start: 0.8855 (tmm) cc_final: 0.8569 (tmm) REVERT: C 73 GLU cc_start: 0.8560 (tp30) cc_final: 0.8214 (tp30) REVERT: C 82 ASN cc_start: 0.8771 (m-40) cc_final: 0.8256 (m-40) REVERT: C 85 ASP cc_start: 0.8638 (t0) cc_final: 0.8402 (t0) REVERT: C 87 LYS cc_start: 0.8311 (mmmm) cc_final: 0.7995 (mmtt) REVERT: C 155 ASN cc_start: 0.9077 (OUTLIER) cc_final: 0.8701 (t0) REVERT: C 162 GLN cc_start: 0.8999 (OUTLIER) cc_final: 0.8555 (tm130) REVERT: D 57 SER cc_start: 0.9448 (t) cc_final: 0.9172 (p) REVERT: D 60 SER cc_start: 0.9372 (m) cc_final: 0.8993 (m) REVERT: D 82 ASN cc_start: 0.8786 (m-40) cc_final: 0.8479 (m-40) REVERT: D 87 LYS cc_start: 0.8112 (mmmt) cc_final: 0.7858 (mttt) REVERT: D 92 GLN cc_start: 0.8475 (tt0) cc_final: 0.7441 (tm-30) REVERT: D 108 ILE cc_start: 0.8949 (mm) cc_final: 0.8683 (tp) REVERT: D 181 GLN cc_start: 0.8613 (OUTLIER) cc_final: 0.8335 (pt0) REVERT: D 183 ARG cc_start: 0.8798 (mtm-85) cc_final: 0.8520 (mtm110) REVERT: E 31 ASP cc_start: 0.8760 (m-30) cc_final: 0.8424 (m-30) REVERT: E 67 MET cc_start: 0.8620 (mtp) cc_final: 0.8328 (ttp) REVERT: E 72 LYS cc_start: 0.8510 (mmmt) cc_final: 0.8265 (mmmt) REVERT: E 82 ASN cc_start: 0.8709 (m-40) cc_final: 0.8377 (m-40) REVERT: E 90 ASP cc_start: 0.8338 (m-30) cc_final: 0.7865 (m-30) REVERT: E 96 ASP cc_start: 0.7583 (t0) cc_final: 0.7234 (t0) REVERT: E 142 ILE cc_start: 0.9146 (tt) cc_final: 0.8812 (tt) REVERT: E 181 GLN cc_start: 0.8999 (OUTLIER) cc_final: 0.8736 (pt0) REVERT: F 80 MET cc_start: 0.8651 (mmm) cc_final: 0.7337 (mmm) REVERT: F 113 ASP cc_start: 0.7636 (m-30) cc_final: 0.7154 (m-30) REVERT: F 174 ARG cc_start: 0.8677 (ttt180) cc_final: 0.8320 (ttp80) REVERT: F 183 ARG cc_start: 0.8901 (mtm-85) cc_final: 0.8203 (mtp180) REVERT: G 54 GLN cc_start: 0.8168 (tt0) cc_final: 0.7867 (tt0) REVERT: G 85 ASP cc_start: 0.8670 (OUTLIER) cc_final: 0.7791 (t0) REVERT: G 113 ASP cc_start: 0.8102 (m-30) cc_final: 0.7426 (m-30) REVERT: G 139 LYS cc_start: 0.8564 (ttpp) cc_final: 0.8180 (ttmt) REVERT: G 162 GLN cc_start: 0.9040 (tm-30) cc_final: 0.8276 (tm-30) REVERT: H 34 ASP cc_start: 0.7888 (m-30) cc_final: 0.7548 (m-30) REVERT: H 36 PHE cc_start: 0.9310 (m-10) cc_final: 0.8872 (m-10) REVERT: H 60 SER cc_start: 0.9238 (m) cc_final: 0.8722 (t) REVERT: H 87 LYS cc_start: 0.9055 (mmtt) cc_final: 0.8632 (mmmt) REVERT: H 102 GLN cc_start: 0.6947 (mt0) cc_final: 0.6655 (mp10) REVERT: H 113 ASP cc_start: 0.8263 (m-30) cc_final: 0.7487 (m-30) REVERT: H 170 LEU cc_start: 0.9472 (mt) cc_final: 0.9263 (mt) REVERT: H 174 ARG cc_start: 0.8293 (mtp-110) cc_final: 0.7922 (mtp-110) REVERT: I 31 ASP cc_start: 0.8601 (m-30) cc_final: 0.7863 (m-30) REVERT: I 48 MET cc_start: 0.8394 (tmm) cc_final: 0.7490 (tmm) REVERT: I 136 GLN cc_start: 0.8484 (tp40) cc_final: 0.8250 (tp40) REVERT: I 150 THR cc_start: 0.8706 (OUTLIER) cc_final: 0.8213 (t) REVERT: I 154 ASN cc_start: 0.8766 (m-40) cc_final: 0.8388 (m-40) REVERT: J 48 MET cc_start: 0.8925 (tmm) cc_final: 0.8399 (tmm) REVERT: J 80 MET cc_start: 0.8914 (mmm) cc_final: 0.7695 (mmm) REVERT: J 108 ILE cc_start: 0.8901 (mt) cc_final: 0.8434 (pt) REVERT: J 113 ASP cc_start: 0.6432 (m-30) cc_final: 0.6206 (m-30) REVERT: J 139 LYS cc_start: 0.8828 (tptm) cc_final: 0.8565 (tppt) REVERT: K 37 ASN cc_start: 0.9045 (m-40) cc_final: 0.8838 (m-40) REVERT: K 73 GLU cc_start: 0.8300 (tt0) cc_final: 0.7944 (tt0) REVERT: K 82 ASN cc_start: 0.8976 (m-40) cc_final: 0.8762 (m-40) REVERT: K 113 ASP cc_start: 0.6303 (m-30) cc_final: 0.6000 (m-30) REVERT: K 154 ASN cc_start: 0.9277 (m-40) cc_final: 0.8961 (m110) REVERT: K 174 ARG cc_start: 0.8546 (ttt180) cc_final: 0.8300 (ttt180) REVERT: K 176 ASP cc_start: 0.8476 (m-30) cc_final: 0.8100 (m-30) REVERT: L 38 LYS cc_start: 0.9244 (tttm) cc_final: 0.8927 (tttt) REVERT: L 78 GLN cc_start: 0.8186 (pm20) cc_final: 0.7480 (pm20) REVERT: L 90 ASP cc_start: 0.8175 (m-30) cc_final: 0.7871 (t70) REVERT: L 113 ASP cc_start: 0.7870 (m-30) cc_final: 0.7613 (m-30) REVERT: L 148 ASN cc_start: 0.8898 (p0) cc_final: 0.8438 (p0) REVERT: M 31 ASP cc_start: 0.8908 (OUTLIER) cc_final: 0.8451 (m-30) REVERT: M 87 LYS cc_start: 0.9062 (mmtt) cc_final: 0.8563 (mmmt) REVERT: M 90 ASP cc_start: 0.8409 (m-30) cc_final: 0.7832 (m-30) REVERT: M 139 LYS cc_start: 0.9111 (ttpp) cc_final: 0.8747 (ttmt) REVERT: M 162 GLN cc_start: 0.9310 (OUTLIER) cc_final: 0.8506 (tm-30) REVERT: M 181 GLN cc_start: 0.8242 (tt0) cc_final: 0.7589 (tt0) REVERT: N 54 GLN cc_start: 0.7834 (tt0) cc_final: 0.7299 (tt0) REVERT: N 87 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8256 (mmmt) REVERT: N 142 ILE cc_start: 0.8874 (tt) cc_final: 0.8669 (tt) REVERT: N 147 ASN cc_start: 0.9034 (m-40) cc_final: 0.8492 (t0) REVERT: O 64 PHE cc_start: 0.9390 (m-10) cc_final: 0.9178 (m-80) REVERT: O 85 ASP cc_start: 0.8787 (m-30) cc_final: 0.8517 (m-30) REVERT: O 102 GLN cc_start: 0.6898 (pm20) cc_final: 0.6563 (pm20) REVERT: O 137 THR cc_start: 0.8607 (t) cc_final: 0.8368 (t) REVERT: O 139 LYS cc_start: 0.9257 (ttpp) cc_final: 0.8973 (ttpp) REVERT: O 189 SER cc_start: 0.9063 (p) cc_final: 0.8805 (p) REVERT: P 51 TYR cc_start: 0.8783 (t80) cc_final: 0.8541 (t80) REVERT: P 115 ARG cc_start: 0.8286 (tpp-160) cc_final: 0.7391 (mpp-170) REVERT: P 148 ASN cc_start: 0.8876 (p0) cc_final: 0.8565 (p0) REVERT: P 162 GLN cc_start: 0.9137 (OUTLIER) cc_final: 0.8172 (tm-30) REVERT: Q 30 ASP cc_start: 0.8346 (p0) cc_final: 0.7953 (p0) REVERT: Q 69 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7935 (mm-30) REVERT: Q 80 MET cc_start: 0.9017 (mmp) cc_final: 0.8743 (mmp) REVERT: Q 139 LYS cc_start: 0.8643 (ttpp) cc_final: 0.8409 (ttpm) REVERT: Q 162 GLN cc_start: 0.8979 (tm-30) cc_final: 0.8614 (tm-30) REVERT: Q 172 SER cc_start: 0.9548 (OUTLIER) cc_final: 0.8848 (m) REVERT: R 27 MET cc_start: 0.8177 (mtp) cc_final: 0.7730 (ttm) REVERT: R 47 LEU cc_start: 0.9304 (tp) cc_final: 0.8981 (tp) REVERT: R 87 LYS cc_start: 0.8944 (mmtt) cc_final: 0.8274 (mmmt) REVERT: R 90 ASP cc_start: 0.7849 (m-30) cc_final: 0.7631 (m-30) REVERT: R 92 GLN cc_start: 0.6555 (pp30) cc_final: 0.6297 (pp30) REVERT: R 142 ILE cc_start: 0.9032 (tt) cc_final: 0.8754 (tt) REVERT: R 174 ARG cc_start: 0.8893 (ttp80) cc_final: 0.8679 (ttp80) REVERT: S 27 MET cc_start: 0.8600 (OUTLIER) cc_final: 0.8131 (tpp) REVERT: S 52 MET cc_start: 0.8817 (mtp) cc_final: 0.8551 (mtm) REVERT: S 68 ASN cc_start: 0.9597 (t0) cc_final: 0.9306 (t0) REVERT: S 102 GLN cc_start: 0.7316 (pm20) cc_final: 0.6904 (pm20) REVERT: S 137 THR cc_start: 0.9057 (t) cc_final: 0.8716 (t) REVERT: S 142 ILE cc_start: 0.9150 (tt) cc_final: 0.8872 (tt) REVERT: S 162 GLN cc_start: 0.9239 (OUTLIER) cc_final: 0.8855 (tp40) REVERT: S 176 ASP cc_start: 0.8338 (m-30) cc_final: 0.7888 (m-30) REVERT: S 183 ARG cc_start: 0.9158 (mtm110) cc_final: 0.8749 (mtm110) REVERT: T 27 MET cc_start: 0.8073 (mtp) cc_final: 0.7395 (ttm) REVERT: T 30 ASP cc_start: 0.8265 (OUTLIER) cc_final: 0.7749 (p0) REVERT: T 34 ASP cc_start: 0.7151 (m-30) cc_final: 0.6797 (m-30) REVERT: T 38 LYS cc_start: 0.9408 (ttpt) cc_final: 0.8762 (tttt) REVERT: T 57 SER cc_start: 0.9256 (p) cc_final: 0.8886 (p) REVERT: T 80 MET cc_start: 0.8179 (mmt) cc_final: 0.7692 (mmp) REVERT: T 176 ASP cc_start: 0.7792 (m-30) cc_final: 0.7509 (m-30) REVERT: U 38 LYS cc_start: 0.9618 (tttm) cc_final: 0.8971 (ttmm) REVERT: U 72 LYS cc_start: 0.8767 (ttpp) cc_final: 0.8473 (mtmt) REVERT: U 90 ASP cc_start: 0.8187 (m-30) cc_final: 0.7820 (m-30) REVERT: U 96 ASP cc_start: 0.8206 (t0) cc_final: 0.7823 (t70) REVERT: U 147 ASN cc_start: 0.9042 (m-40) cc_final: 0.8609 (t0) REVERT: U 162 GLN cc_start: 0.9149 (tp40) cc_final: 0.8778 (tp40) REVERT: V 27 MET cc_start: 0.7754 (mtp) cc_final: 0.7477 (ttm) REVERT: V 30 ASP cc_start: 0.8824 (OUTLIER) cc_final: 0.8298 (p0) REVERT: V 34 ASP cc_start: 0.7619 (m-30) cc_final: 0.7362 (m-30) REVERT: V 96 ASP cc_start: 0.7878 (t0) cc_final: 0.7361 (t70) REVERT: V 113 ASP cc_start: 0.7559 (m-30) cc_final: 0.7193 (m-30) REVERT: V 139 LYS cc_start: 0.8868 (ttpp) cc_final: 0.8595 (tttp) REVERT: W 29 LYS cc_start: 0.8070 (tppt) cc_final: 0.7726 (mmmm) REVERT: W 38 LYS cc_start: 0.9495 (tttm) cc_final: 0.9032 (ttmm) REVERT: W 48 MET cc_start: 0.8277 (tmm) cc_final: 0.7428 (ttm) REVERT: W 72 LYS cc_start: 0.8848 (ttmm) cc_final: 0.8608 (ttpp) REVERT: W 88 ILE cc_start: 0.8779 (tt) cc_final: 0.8552 (pt) REVERT: W 183 ARG cc_start: 0.9133 (mtm-85) cc_final: 0.8726 (mtp180) REVERT: X 53 TYR cc_start: 0.9348 (t80) cc_final: 0.8881 (t80) REVERT: X 85 ASP cc_start: 0.8811 (t0) cc_final: 0.8535 (t0) REVERT: X 115 ARG cc_start: 0.6632 (mmp80) cc_final: 0.6416 (mmp80) REVERT: X 142 ILE cc_start: 0.9232 (tt) cc_final: 0.8825 (tt) REVERT: X 162 GLN cc_start: 0.8474 (tm-30) cc_final: 0.7560 (mp10) REVERT: X 163 MET cc_start: 0.8475 (mtp) cc_final: 0.8095 (mtm) REVERT: X 174 ARG cc_start: 0.8920 (ttt180) cc_final: 0.8354 (ttp80) REVERT: Y 27 MET cc_start: 0.8142 (mtp) cc_final: 0.7721 (mtp) REVERT: Y 43 GLN cc_start: 0.9414 (mm110) cc_final: 0.9005 (mm110) REVERT: Y 54 GLN cc_start: 0.7194 (tt0) cc_final: 0.6823 (tt0) REVERT: Y 58 ASP cc_start: 0.8181 (m-30) cc_final: 0.7836 (m-30) REVERT: Y 85 ASP cc_start: 0.9276 (OUTLIER) cc_final: 0.8725 (t0) REVERT: Y 92 GLN cc_start: 0.6522 (tm-30) cc_final: 0.6155 (tm-30) REVERT: Y 108 ILE cc_start: 0.8819 (mm) cc_final: 0.8561 (tp) REVERT: Y 137 THR cc_start: 0.8902 (t) cc_final: 0.8627 (t) REVERT: Y 154 ASN cc_start: 0.9397 (m110) cc_final: 0.8546 (m-40) REVERT: Y 177 MET cc_start: 0.8749 (mmm) cc_final: 0.8419 (tpt) REVERT: Y 181 GLN cc_start: 0.8646 (tt0) cc_final: 0.8412 (tt0) REVERT: Y 183 ARG cc_start: 0.9230 (mtm-85) cc_final: 0.8954 (mtm110) REVERT: Z 24 LEU cc_start: 0.8122 (mt) cc_final: 0.7706 (mt) REVERT: Z 30 ASP cc_start: 0.8651 (p0) cc_final: 0.8188 (p0) REVERT: Z 34 ASP cc_start: 0.8068 (m-30) cc_final: 0.7421 (m-30) REVERT: Z 37 ASN cc_start: 0.9347 (m-40) cc_final: 0.8809 (m110) REVERT: Z 72 LYS cc_start: 0.8649 (ttmt) cc_final: 0.8236 (mtmt) REVERT: Z 87 LYS cc_start: 0.9312 (mmtt) cc_final: 0.9022 (mmmt) REVERT: Z 123 ILE cc_start: 0.9135 (mp) cc_final: 0.8830 (mm) REVERT: Z 165 ASN cc_start: 0.9478 (m-40) cc_final: 0.9254 (m110) REVERT: Z 168 ASN cc_start: 0.9219 (t0) cc_final: 0.8971 (t0) REVERT: Z 174 ARG cc_start: 0.8518 (ttt180) cc_final: 0.8061 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8434 (tt0) cc_final: 0.8111 (tt0) REVERT: a 37 ASN cc_start: 0.9211 (m-40) cc_final: 0.8777 (m110) REVERT: a 43 GLN cc_start: 0.9365 (mm110) cc_final: 0.9157 (mm-40) REVERT: a 58 ASP cc_start: 0.7624 (m-30) cc_final: 0.7343 (m-30) REVERT: a 63 LYS cc_start: 0.9250 (tptp) cc_final: 0.8907 (tttp) REVERT: a 92 GLN cc_start: 0.7368 (pp30) cc_final: 0.6802 (pp30) REVERT: a 115 ARG cc_start: 0.8007 (tpp-160) cc_final: 0.6947 (tpp-160) REVERT: a 148 ASN cc_start: 0.9013 (p0) cc_final: 0.8777 (p0) REVERT: a 151 THR cc_start: 0.8933 (p) cc_final: 0.8396 (m) REVERT: b 23 ASP cc_start: 0.8546 (t70) cc_final: 0.8150 (p0) REVERT: b 31 ASP cc_start: 0.9322 (m-30) cc_final: 0.8809 (m-30) REVERT: b 69 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7912 (mt-10) REVERT: b 110 TYR cc_start: 0.7791 (p90) cc_final: 0.7448 (p90) REVERT: b 113 ASP cc_start: 0.7047 (m-30) cc_final: 0.6766 (m-30) REVERT: b 165 ASN cc_start: 0.9517 (m-40) cc_final: 0.9126 (m-40) REVERT: b 174 ARG cc_start: 0.8541 (ttt180) cc_final: 0.8063 (ttp80) REVERT: b 183 ARG cc_start: 0.9088 (mtm-85) cc_final: 0.8721 (mtp85) outliers start: 225 outliers final: 186 residues processed: 1960 average time/residue: 0.2050 time to fit residues: 661.7070 Evaluate side-chains 2066 residues out of total 4032 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 203 poor density : 1863 time to evaluate : 1.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 91 VAL Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 127 ASN Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 162 GLN Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 67 MET Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 73 GLU Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 127 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 161 GLN Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 85 ASP Chi-restraints excluded: chain G residue 102 GLN Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 169 LEU Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 85 ASP Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 151 THR Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 160 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 108 ILE Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 57 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 78 GLN Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain U residue 152 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain X residue 59 LEU Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 30 ASP Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 72 LYS Chi-restraints excluded: chain Y residue 85 ASP Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 127 ASN Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 107 VAL Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 57 SER Chi-restraints excluded: chain b residue 67 MET Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 32 optimal weight: 2.9990 chunk 123 optimal weight: 0.9990 chunk 40 optimal weight: 3.9990 chunk 43 optimal weight: 1.9990 chunk 235 optimal weight: 1.9990 chunk 117 optimal weight: 0.8980 chunk 78 optimal weight: 9.9990 chunk 424 optimal weight: 4.9990 chunk 147 optimal weight: 2.9990 chunk 293 optimal weight: 0.7980 chunk 332 optimal weight: 0.8980 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 56 GLN C 127 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN E 92 GLN E 127 ASN F 82 ASN I 92 GLN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN L 54 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 136 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 54 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 168 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN ** Y 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 127 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 68 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 154 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.141778 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.109289 restraints weight = 56799.527| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.112154 restraints weight = 26037.401| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.113864 restraints weight = 16297.127| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.114823 restraints weight = 12652.654| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.115216 restraints weight = 11147.106| |-----------------------------------------------------------------------------| r_work (final): 0.3326 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.5362 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 36484 Z= 0.158 Angle : 0.662 9.780 49280 Z= 0.343 Chirality : 0.041 0.258 5908 Planarity : 0.004 0.068 6468 Dihedral : 7.111 82.538 5013 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.26 % Favored : 93.74 % Rotamer: Outliers : 5.75 % Allowed : 31.57 % Favored : 62.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.22 (0.13), residues: 4732 helix: 1.85 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.84 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG Z 183 TYR 0.023 0.001 TYR L 53 PHE 0.026 0.001 PHE R 64 Details of bonding type rmsd covalent geometry : bond 0.00356 (36484) covalent geometry : angle 0.66158 (49280) hydrogen bonds : bond 0.04983 ( 2156) hydrogen bonds : angle 4.63029 ( 6468) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10642.72 seconds wall clock time: 182 minutes 14.79 seconds (10934.79 seconds total)