Starting phenix.real_space_refine on Tue Sep 24 22:33:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9y_9020/09_2024/6e9y_9020.cif" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.006 sd= 0.025 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: 5 Type Number sf(0) Gaussians S 60 5.16 5 C 16350 2.51 5 N 4800 2.21 5 O 5085 1.98 5 H 28155 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 54450 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 3630 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 3630 Classifications: {'peptide': 227} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 223} Restraints were copied for chains: C, B, E, D, G, F, I, H, K, J, M, L, O, N Time building chain proxies: 10.24, per 1000 atoms: 0.19 Number of scatterers: 54450 At special positions: 0 Unit cell: (122.85, 122.85, 174.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 60 16.00 O 5085 8.00 N 4800 7.00 C 16350 6.00 H 28155 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 11.43 Conformation dependent library (CDL) restraints added in 3.2 seconds 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6570 Finding SS restraints... Secondary structure from input PDB file: 135 helices and 0 sheets defined 98.7% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.73 Creating SS restraints... Processing helix chain 'A' and resid 1 through 26 removed outlier: 3.725A pdb=" N LYS A 13 " --> pdb=" O GLU A 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG A 20 " --> pdb=" O GLU A 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA A 34 " --> pdb=" O LEU A 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN A 39 " --> pdb=" O LEU A 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG A 43 " --> pdb=" O GLN A 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU A 55 " --> pdb=" O MET A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA A 61 " --> pdb=" O ASP A 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU A 67 " --> pdb=" O ARG A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA A 99 " --> pdb=" O ALA A 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG A 100 " --> pdb=" O GLU A 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU A 107 " --> pdb=" O LYS A 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU A 108 " --> pdb=" O ARG A 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA A 109 " --> pdb=" O VAL A 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU A 110 " --> pdb=" O LEU A 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER A 111 " --> pdb=" O GLU A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU A 119 " --> pdb=" O PRO A 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG A 120 " --> pdb=" O GLU A 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA A 121 " --> pdb=" O VAL A 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL A 125 " --> pdb=" O ALA A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA A 159 " --> pdb=" O ALA A 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS A 160 " --> pdb=" O ALA A 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG A 161 " --> pdb=" O ARG A 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN A 169 " --> pdb=" O LEU A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA A 175 " --> pdb=" O ASP A 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU A 177 " --> pdb=" O ALA A 173 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL A 179 " --> pdb=" O ALA A 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL A 182 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS A 183 " --> pdb=" O VAL A 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU A 187 " --> pdb=" O LYS A 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU A 188 " --> pdb=" O ARG A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG A 213 " --> pdb=" O ARG A 209 " (cutoff:3.500A) Processing helix chain 'A' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU A 221 " --> pdb=" O GLU A 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU A 222 " --> pdb=" O ARG A 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU A 224 " --> pdb=" O LYS A 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA A 226 " --> pdb=" O LEU A 222 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS B 13 " --> pdb=" O GLU B 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG B 20 " --> pdb=" O GLU B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA B 34 " --> pdb=" O LEU B 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN B 39 " --> pdb=" O LEU B 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG B 43 " --> pdb=" O GLN B 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU B 55 " --> pdb=" O MET B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA B 61 " --> pdb=" O ASP B 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU B 67 " --> pdb=" O ARG B 63 " (cutoff:3.500A) Processing helix chain 'B' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA B 99 " --> pdb=" O ALA B 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG B 100 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU B 107 " --> pdb=" O LYS B 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU B 108 " --> pdb=" O ARG B 104 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA B 109 " --> pdb=" O VAL B 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU B 110 " --> pdb=" O LEU B 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER B 111 " --> pdb=" O GLU B 107 " (cutoff:3.500A) Processing helix chain 'B' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU B 119 " --> pdb=" O PRO B 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG B 120 " --> pdb=" O GLU B 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA B 121 " --> pdb=" O VAL B 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL B 125 " --> pdb=" O ALA B 121 " (cutoff:3.500A) Processing helix chain 'B' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA B 159 " --> pdb=" O ALA B 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS B 160 " --> pdb=" O ALA B 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG B 161 " --> pdb=" O ARG B 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN B 169 " --> pdb=" O LEU B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA B 175 " --> pdb=" O ASP B 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU B 177 " --> pdb=" O ALA B 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 179 " --> pdb=" O ALA B 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL B 182 " --> pdb=" O ALA B 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS B 183 " --> pdb=" O VAL B 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU B 187 " --> pdb=" O LYS B 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU B 188 " --> pdb=" O ARG B 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG B 213 " --> pdb=" O ARG B 209 " (cutoff:3.500A) Processing helix chain 'B' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU B 221 " --> pdb=" O GLU B 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU B 222 " --> pdb=" O ARG B 218 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU B 224 " --> pdb=" O LYS B 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA B 226 " --> pdb=" O LEU B 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS C 13 " --> pdb=" O GLU C 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG C 20 " --> pdb=" O GLU C 16 " (cutoff:3.500A) Processing helix chain 'C' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA C 34 " --> pdb=" O LEU C 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN C 39 " --> pdb=" O LEU C 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG C 43 " --> pdb=" O GLN C 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU C 55 " --> pdb=" O MET C 51 " (cutoff:3.500A) Processing helix chain 'C' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA C 61 " --> pdb=" O ASP C 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU C 67 " --> pdb=" O ARG C 63 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 113 removed outlier: 3.624A pdb=" N ALA C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG C 100 " --> pdb=" O GLU C 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU C 107 " --> pdb=" O LYS C 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU C 108 " --> pdb=" O ARG C 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA C 109 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU C 110 " --> pdb=" O LEU C 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER C 111 " --> pdb=" O GLU C 107 " (cutoff:3.500A) Processing helix chain 'C' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU C 119 " --> pdb=" O PRO C 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG C 120 " --> pdb=" O GLU C 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA C 121 " --> pdb=" O VAL C 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL C 125 " --> pdb=" O ALA C 121 " (cutoff:3.500A) Processing helix chain 'C' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA C 159 " --> pdb=" O ALA C 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS C 160 " --> pdb=" O ALA C 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG C 161 " --> pdb=" O ARG C 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN C 169 " --> pdb=" O LEU C 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 171 through 197 removed outlier: 3.861A pdb=" N ALA C 175 " --> pdb=" O ASP C 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU C 177 " --> pdb=" O ALA C 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL C 179 " --> pdb=" O ALA C 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL C 182 " --> pdb=" O ALA C 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS C 183 " --> pdb=" O VAL C 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU C 187 " --> pdb=" O LYS C 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU C 188 " --> pdb=" O ARG C 184 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG C 213 " --> pdb=" O ARG C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU C 221 " --> pdb=" O GLU C 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU C 222 " --> pdb=" O ARG C 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU C 224 " --> pdb=" O LYS C 220 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA C 226 " --> pdb=" O LEU C 222 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 26 removed outlier: 3.724A pdb=" N LYS D 13 " --> pdb=" O GLU D 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG D 20 " --> pdb=" O GLU D 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA D 34 " --> pdb=" O LEU D 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN D 39 " --> pdb=" O LEU D 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG D 43 " --> pdb=" O GLN D 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU D 55 " --> pdb=" O MET D 51 " (cutoff:3.500A) Processing helix chain 'D' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA D 61 " --> pdb=" O ASP D 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU D 67 " --> pdb=" O ARG D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA D 99 " --> pdb=" O ALA D 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG D 100 " --> pdb=" O GLU D 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU D 107 " --> pdb=" O LYS D 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU D 108 " --> pdb=" O ARG D 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA D 109 " --> pdb=" O VAL D 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU D 110 " --> pdb=" O LEU D 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER D 111 " --> pdb=" O GLU D 107 " (cutoff:3.500A) Processing helix chain 'D' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU D 119 " --> pdb=" O PRO D 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG D 120 " --> pdb=" O GLU D 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA D 121 " --> pdb=" O VAL D 117 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL D 125 " --> pdb=" O ALA D 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA D 159 " --> pdb=" O ALA D 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS D 160 " --> pdb=" O ALA D 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG D 161 " --> pdb=" O ARG D 157 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN D 169 " --> pdb=" O LEU D 165 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU D 177 " --> pdb=" O ALA D 173 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL D 179 " --> pdb=" O ALA D 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL D 182 " --> pdb=" O ALA D 178 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS D 183 " --> pdb=" O VAL D 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU D 187 " --> pdb=" O LYS D 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU D 188 " --> pdb=" O ARG D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG D 213 " --> pdb=" O ARG D 209 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 226 removed outlier: 3.596A pdb=" N GLU D 221 " --> pdb=" O GLU D 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU D 222 " --> pdb=" O ARG D 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU D 224 " --> pdb=" O LYS D 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA D 226 " --> pdb=" O LEU D 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS E 13 " --> pdb=" O GLU E 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG E 20 " --> pdb=" O GLU E 16 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA E 34 " --> pdb=" O LEU E 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN E 39 " --> pdb=" O LEU E 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG E 43 " --> pdb=" O GLN E 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU E 55 " --> pdb=" O MET E 51 " (cutoff:3.500A) Processing helix chain 'E' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA E 61 " --> pdb=" O ASP E 57 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LEU E 67 " --> pdb=" O ARG E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 84 through 113 removed outlier: 3.624A pdb=" N ALA E 99 " --> pdb=" O ALA E 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG E 100 " --> pdb=" O GLU E 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU E 107 " --> pdb=" O LYS E 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU E 108 " --> pdb=" O ARG E 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA E 109 " --> pdb=" O VAL E 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU E 110 " --> pdb=" O LEU E 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER E 111 " --> pdb=" O GLU E 107 " (cutoff:3.500A) Processing helix chain 'E' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU E 119 " --> pdb=" O PRO E 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG E 120 " --> pdb=" O GLU E 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA E 121 " --> pdb=" O VAL E 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL E 125 " --> pdb=" O ALA E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA E 159 " --> pdb=" O ALA E 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS E 160 " --> pdb=" O ALA E 156 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG E 161 " --> pdb=" O ARG E 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN E 169 " --> pdb=" O LEU E 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA E 175 " --> pdb=" O ASP E 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU E 177 " --> pdb=" O ALA E 173 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL E 179 " --> pdb=" O ALA E 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL E 182 " --> pdb=" O ALA E 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS E 183 " --> pdb=" O VAL E 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU E 187 " --> pdb=" O LYS E 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU E 188 " --> pdb=" O ARG E 184 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG E 213 " --> pdb=" O ARG E 209 " (cutoff:3.500A) Processing helix chain 'E' and resid 216 through 226 removed outlier: 3.596A pdb=" N GLU E 221 " --> pdb=" O GLU E 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU E 222 " --> pdb=" O ARG E 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU E 224 " --> pdb=" O LYS E 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA E 226 " --> pdb=" O LEU E 222 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS F 13 " --> pdb=" O GLU F 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG F 20 " --> pdb=" O GLU F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 56 removed outlier: 3.520A pdb=" N ALA F 34 " --> pdb=" O LEU F 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN F 39 " --> pdb=" O LEU F 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG F 43 " --> pdb=" O GLN F 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU F 55 " --> pdb=" O MET F 51 " (cutoff:3.500A) Processing helix chain 'F' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA F 61 " --> pdb=" O ASP F 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU F 67 " --> pdb=" O ARG F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA F 99 " --> pdb=" O ALA F 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG F 100 " --> pdb=" O GLU F 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU F 107 " --> pdb=" O LYS F 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU F 108 " --> pdb=" O ARG F 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA F 109 " --> pdb=" O VAL F 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU F 110 " --> pdb=" O LEU F 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER F 111 " --> pdb=" O GLU F 107 " (cutoff:3.500A) Processing helix chain 'F' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU F 119 " --> pdb=" O PRO F 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG F 120 " --> pdb=" O GLU F 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA F 121 " --> pdb=" O VAL F 117 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL F 125 " --> pdb=" O ALA F 121 " (cutoff:3.500A) Processing helix chain 'F' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA F 159 " --> pdb=" O ALA F 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS F 160 " --> pdb=" O ALA F 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG F 161 " --> pdb=" O ARG F 157 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN F 169 " --> pdb=" O LEU F 165 " (cutoff:3.500A) Processing helix chain 'F' and resid 171 through 197 removed outlier: 3.861A pdb=" N ALA F 175 " --> pdb=" O ASP F 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU F 177 " --> pdb=" O ALA F 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL F 179 " --> pdb=" O ALA F 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL F 182 " --> pdb=" O ALA F 178 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS F 183 " --> pdb=" O VAL F 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU F 187 " --> pdb=" O LYS F 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU F 188 " --> pdb=" O ARG F 184 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG F 213 " --> pdb=" O ARG F 209 " (cutoff:3.500A) Processing helix chain 'F' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU F 221 " --> pdb=" O GLU F 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU F 222 " --> pdb=" O ARG F 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU F 224 " --> pdb=" O LYS F 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA F 226 " --> pdb=" O LEU F 222 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS G 13 " --> pdb=" O GLU G 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG G 20 " --> pdb=" O GLU G 16 " (cutoff:3.500A) Processing helix chain 'G' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA G 34 " --> pdb=" O LEU G 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN G 39 " --> pdb=" O LEU G 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG G 43 " --> pdb=" O GLN G 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU G 55 " --> pdb=" O MET G 51 " (cutoff:3.500A) Processing helix chain 'G' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA G 61 " --> pdb=" O ASP G 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU G 67 " --> pdb=" O ARG G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA G 99 " --> pdb=" O ALA G 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG G 100 " --> pdb=" O GLU G 96 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU G 107 " --> pdb=" O LYS G 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU G 108 " --> pdb=" O ARG G 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA G 109 " --> pdb=" O VAL G 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU G 110 " --> pdb=" O LEU G 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER G 111 " --> pdb=" O GLU G 107 " (cutoff:3.500A) Processing helix chain 'G' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU G 119 " --> pdb=" O PRO G 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG G 120 " --> pdb=" O GLU G 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA G 121 " --> pdb=" O VAL G 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL G 125 " --> pdb=" O ALA G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA G 159 " --> pdb=" O ALA G 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS G 160 " --> pdb=" O ALA G 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG G 161 " --> pdb=" O ARG G 157 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN G 169 " --> pdb=" O LEU G 165 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA G 175 " --> pdb=" O ASP G 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU G 177 " --> pdb=" O ALA G 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL G 179 " --> pdb=" O ALA G 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL G 182 " --> pdb=" O ALA G 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS G 183 " --> pdb=" O VAL G 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU G 187 " --> pdb=" O LYS G 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU G 188 " --> pdb=" O ARG G 184 " (cutoff:3.500A) Processing helix chain 'G' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG G 213 " --> pdb=" O ARG G 209 " (cutoff:3.500A) Processing helix chain 'G' and resid 216 through 226 removed outlier: 3.596A pdb=" N GLU G 221 " --> pdb=" O GLU G 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU G 222 " --> pdb=" O ARG G 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU G 224 " --> pdb=" O LYS G 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA G 226 " --> pdb=" O LEU G 222 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 26 removed outlier: 3.724A pdb=" N LYS H 13 " --> pdb=" O GLU H 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG H 20 " --> pdb=" O GLU H 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA H 34 " --> pdb=" O LEU H 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN H 39 " --> pdb=" O LEU H 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG H 43 " --> pdb=" O GLN H 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU H 55 " --> pdb=" O MET H 51 " (cutoff:3.500A) Processing helix chain 'H' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA H 61 " --> pdb=" O ASP H 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU H 67 " --> pdb=" O ARG H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 84 through 113 removed outlier: 3.624A pdb=" N ALA H 99 " --> pdb=" O ALA H 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG H 100 " --> pdb=" O GLU H 96 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU H 107 " --> pdb=" O LYS H 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU H 108 " --> pdb=" O ARG H 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA H 109 " --> pdb=" O VAL H 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU H 110 " --> pdb=" O LEU H 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER H 111 " --> pdb=" O GLU H 107 " (cutoff:3.500A) Processing helix chain 'H' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU H 119 " --> pdb=" O PRO H 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG H 120 " --> pdb=" O GLU H 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA H 121 " --> pdb=" O VAL H 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL H 125 " --> pdb=" O ALA H 121 " (cutoff:3.500A) Processing helix chain 'H' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA H 159 " --> pdb=" O ALA H 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS H 160 " --> pdb=" O ALA H 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG H 161 " --> pdb=" O ARG H 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN H 169 " --> pdb=" O LEU H 165 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA H 175 " --> pdb=" O ASP H 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU H 177 " --> pdb=" O ALA H 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL H 179 " --> pdb=" O ALA H 175 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL H 182 " --> pdb=" O ALA H 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS H 183 " --> pdb=" O VAL H 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU H 187 " --> pdb=" O LYS H 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU H 188 " --> pdb=" O ARG H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG H 213 " --> pdb=" O ARG H 209 " (cutoff:3.500A) Processing helix chain 'H' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU H 221 " --> pdb=" O GLU H 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU H 222 " --> pdb=" O ARG H 218 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU H 224 " --> pdb=" O LYS H 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA H 226 " --> pdb=" O LEU H 222 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS I 13 " --> pdb=" O GLU I 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG I 20 " --> pdb=" O GLU I 16 " (cutoff:3.500A) Processing helix chain 'I' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA I 34 " --> pdb=" O LEU I 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN I 39 " --> pdb=" O LEU I 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG I 43 " --> pdb=" O GLN I 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU I 55 " --> pdb=" O MET I 51 " (cutoff:3.500A) Processing helix chain 'I' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA I 61 " --> pdb=" O ASP I 57 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LEU I 67 " --> pdb=" O ARG I 63 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 113 removed outlier: 3.624A pdb=" N ALA I 99 " --> pdb=" O ALA I 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG I 100 " --> pdb=" O GLU I 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU I 107 " --> pdb=" O LYS I 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU I 108 " --> pdb=" O ARG I 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA I 109 " --> pdb=" O VAL I 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU I 110 " --> pdb=" O LEU I 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) Processing helix chain 'I' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU I 119 " --> pdb=" O PRO I 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG I 120 " --> pdb=" O GLU I 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA I 121 " --> pdb=" O VAL I 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL I 125 " --> pdb=" O ALA I 121 " (cutoff:3.500A) Processing helix chain 'I' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA I 159 " --> pdb=" O ALA I 155 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG I 161 " --> pdb=" O ARG I 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN I 169 " --> pdb=" O LEU I 165 " (cutoff:3.500A) Processing helix chain 'I' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA I 175 " --> pdb=" O ASP I 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU I 177 " --> pdb=" O ALA I 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL I 179 " --> pdb=" O ALA I 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL I 182 " --> pdb=" O ALA I 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS I 183 " --> pdb=" O VAL I 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU I 187 " --> pdb=" O LYS I 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU I 188 " --> pdb=" O ARG I 184 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG I 213 " --> pdb=" O ARG I 209 " (cutoff:3.500A) Processing helix chain 'I' and resid 216 through 226 removed outlier: 3.596A pdb=" N GLU I 221 " --> pdb=" O GLU I 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU I 222 " --> pdb=" O ARG I 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU I 224 " --> pdb=" O LYS I 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA I 226 " --> pdb=" O LEU I 222 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS J 13 " --> pdb=" O GLU J 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG J 20 " --> pdb=" O GLU J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA J 34 " --> pdb=" O LEU J 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN J 39 " --> pdb=" O LEU J 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG J 43 " --> pdb=" O GLN J 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU J 55 " --> pdb=" O MET J 51 " (cutoff:3.500A) Processing helix chain 'J' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA J 61 " --> pdb=" O ASP J 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU J 67 " --> pdb=" O ARG J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA J 99 " --> pdb=" O ALA J 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG J 100 " --> pdb=" O GLU J 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU J 107 " --> pdb=" O LYS J 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU J 108 " --> pdb=" O ARG J 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA J 109 " --> pdb=" O VAL J 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU J 110 " --> pdb=" O LEU J 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER J 111 " --> pdb=" O GLU J 107 " (cutoff:3.500A) Processing helix chain 'J' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU J 119 " --> pdb=" O PRO J 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG J 120 " --> pdb=" O GLU J 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA J 121 " --> pdb=" O VAL J 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL J 125 " --> pdb=" O ALA J 121 " (cutoff:3.500A) Processing helix chain 'J' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA J 159 " --> pdb=" O ALA J 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS J 160 " --> pdb=" O ALA J 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG J 161 " --> pdb=" O ARG J 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN J 169 " --> pdb=" O LEU J 165 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA J 175 " --> pdb=" O ASP J 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU J 177 " --> pdb=" O ALA J 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL J 179 " --> pdb=" O ALA J 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL J 182 " --> pdb=" O ALA J 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS J 183 " --> pdb=" O VAL J 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU J 187 " --> pdb=" O LYS J 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU J 188 " --> pdb=" O ARG J 184 " (cutoff:3.500A) Processing helix chain 'J' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG J 213 " --> pdb=" O ARG J 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU J 221 " --> pdb=" O GLU J 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU J 222 " --> pdb=" O ARG J 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU J 224 " --> pdb=" O LYS J 220 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA J 226 " --> pdb=" O LEU J 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 26 removed outlier: 3.724A pdb=" N LYS K 13 " --> pdb=" O GLU K 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG K 20 " --> pdb=" O GLU K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA K 34 " --> pdb=" O LEU K 30 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN K 39 " --> pdb=" O LEU K 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG K 43 " --> pdb=" O GLN K 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU K 55 " --> pdb=" O MET K 51 " (cutoff:3.500A) Processing helix chain 'K' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA K 61 " --> pdb=" O ASP K 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU K 67 " --> pdb=" O ARG K 63 " (cutoff:3.500A) Processing helix chain 'K' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA K 99 " --> pdb=" O ALA K 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG K 100 " --> pdb=" O GLU K 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU K 107 " --> pdb=" O LYS K 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU K 108 " --> pdb=" O ARG K 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA K 109 " --> pdb=" O VAL K 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU K 110 " --> pdb=" O LEU K 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER K 111 " --> pdb=" O GLU K 107 " (cutoff:3.500A) Processing helix chain 'K' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU K 119 " --> pdb=" O PRO K 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG K 120 " --> pdb=" O GLU K 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA K 121 " --> pdb=" O VAL K 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL K 125 " --> pdb=" O ALA K 121 " (cutoff:3.500A) Processing helix chain 'K' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA K 159 " --> pdb=" O ALA K 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS K 160 " --> pdb=" O ALA K 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG K 161 " --> pdb=" O ARG K 157 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN K 169 " --> pdb=" O LEU K 165 " (cutoff:3.500A) Processing helix chain 'K' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA K 175 " --> pdb=" O ASP K 171 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LEU K 177 " --> pdb=" O ALA K 173 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL K 179 " --> pdb=" O ALA K 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL K 182 " --> pdb=" O ALA K 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS K 183 " --> pdb=" O VAL K 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU K 187 " --> pdb=" O LYS K 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU K 188 " --> pdb=" O ARG K 184 " (cutoff:3.500A) Processing helix chain 'K' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG K 213 " --> pdb=" O ARG K 209 " (cutoff:3.500A) Processing helix chain 'K' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU K 221 " --> pdb=" O GLU K 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU K 222 " --> pdb=" O ARG K 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU K 224 " --> pdb=" O LYS K 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA K 226 " --> pdb=" O LEU K 222 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 26 removed outlier: 3.724A pdb=" N LYS L 13 " --> pdb=" O GLU L 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG L 20 " --> pdb=" O GLU L 16 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA L 34 " --> pdb=" O LEU L 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN L 39 " --> pdb=" O LEU L 35 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG L 43 " --> pdb=" O GLN L 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU L 55 " --> pdb=" O MET L 51 " (cutoff:3.500A) Processing helix chain 'L' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA L 61 " --> pdb=" O ASP L 57 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LEU L 67 " --> pdb=" O ARG L 63 " (cutoff:3.500A) Processing helix chain 'L' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA L 99 " --> pdb=" O ALA L 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG L 100 " --> pdb=" O GLU L 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU L 107 " --> pdb=" O LYS L 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU L 108 " --> pdb=" O ARG L 104 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA L 109 " --> pdb=" O VAL L 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU L 110 " --> pdb=" O LEU L 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER L 111 " --> pdb=" O GLU L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU L 119 " --> pdb=" O PRO L 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG L 120 " --> pdb=" O GLU L 116 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA L 121 " --> pdb=" O VAL L 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL L 125 " --> pdb=" O ALA L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA L 159 " --> pdb=" O ALA L 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS L 160 " --> pdb=" O ALA L 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG L 161 " --> pdb=" O ARG L 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN L 169 " --> pdb=" O LEU L 165 " (cutoff:3.500A) Processing helix chain 'L' and resid 171 through 197 removed outlier: 3.861A pdb=" N ALA L 175 " --> pdb=" O ASP L 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU L 177 " --> pdb=" O ALA L 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL L 179 " --> pdb=" O ALA L 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL L 182 " --> pdb=" O ALA L 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS L 183 " --> pdb=" O VAL L 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU L 187 " --> pdb=" O LYS L 183 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU L 188 " --> pdb=" O ARG L 184 " (cutoff:3.500A) Processing helix chain 'L' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG L 213 " --> pdb=" O ARG L 209 " (cutoff:3.500A) Processing helix chain 'L' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU L 221 " --> pdb=" O GLU L 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU L 222 " --> pdb=" O ARG L 218 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU L 224 " --> pdb=" O LYS L 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA L 226 " --> pdb=" O LEU L 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS M 13 " --> pdb=" O GLU M 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG M 20 " --> pdb=" O GLU M 16 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA M 34 " --> pdb=" O LEU M 30 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN M 39 " --> pdb=" O LEU M 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG M 43 " --> pdb=" O GLN M 39 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU M 55 " --> pdb=" O MET M 51 " (cutoff:3.500A) Processing helix chain 'M' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA M 61 " --> pdb=" O ASP M 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU M 67 " --> pdb=" O ARG M 63 " (cutoff:3.500A) Processing helix chain 'M' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA M 99 " --> pdb=" O ALA M 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG M 100 " --> pdb=" O GLU M 96 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU M 107 " --> pdb=" O LYS M 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU M 108 " --> pdb=" O ARG M 104 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA M 109 " --> pdb=" O VAL M 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU M 110 " --> pdb=" O LEU M 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) Processing helix chain 'M' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU M 119 " --> pdb=" O PRO M 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG M 120 " --> pdb=" O GLU M 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA M 121 " --> pdb=" O VAL M 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA M 159 " --> pdb=" O ALA M 155 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS M 160 " --> pdb=" O ALA M 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG M 161 " --> pdb=" O ARG M 157 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN M 169 " --> pdb=" O LEU M 165 " (cutoff:3.500A) Processing helix chain 'M' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA M 175 " --> pdb=" O ASP M 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU M 177 " --> pdb=" O ALA M 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL M 179 " --> pdb=" O ALA M 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL M 182 " --> pdb=" O ALA M 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS M 183 " --> pdb=" O VAL M 179 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU M 187 " --> pdb=" O LYS M 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU M 188 " --> pdb=" O ARG M 184 " (cutoff:3.500A) Processing helix chain 'M' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG M 213 " --> pdb=" O ARG M 209 " (cutoff:3.500A) Processing helix chain 'M' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU M 221 " --> pdb=" O GLU M 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU M 222 " --> pdb=" O ARG M 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU M 224 " --> pdb=" O LYS M 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA M 226 " --> pdb=" O LEU M 222 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 26 removed outlier: 3.724A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG N 20 " --> pdb=" O GLU N 16 " (cutoff:3.500A) Processing helix chain 'N' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA N 34 " --> pdb=" O LEU N 30 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLN N 39 " --> pdb=" O LEU N 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG N 43 " --> pdb=" O GLN N 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU N 55 " --> pdb=" O MET N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA N 61 " --> pdb=" O ASP N 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU N 67 " --> pdb=" O ARG N 63 " (cutoff:3.500A) Processing helix chain 'N' and resid 84 through 113 removed outlier: 3.623A pdb=" N ALA N 99 " --> pdb=" O ALA N 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU N 107 " --> pdb=" O LYS N 103 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU N 108 " --> pdb=" O ARG N 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA N 109 " --> pdb=" O VAL N 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU N 110 " --> pdb=" O LEU N 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER N 111 " --> pdb=" O GLU N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU N 119 " --> pdb=" O PRO N 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG N 120 " --> pdb=" O GLU N 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA N 121 " --> pdb=" O VAL N 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL N 125 " --> pdb=" O ALA N 121 " (cutoff:3.500A) Processing helix chain 'N' and resid 142 through 170 removed outlier: 3.790A pdb=" N ALA N 159 " --> pdb=" O ALA N 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS N 160 " --> pdb=" O ALA N 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG N 161 " --> pdb=" O ARG N 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN N 169 " --> pdb=" O LEU N 165 " (cutoff:3.500A) Processing helix chain 'N' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA N 175 " --> pdb=" O ASP N 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU N 177 " --> pdb=" O ALA N 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL N 179 " --> pdb=" O ALA N 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL N 182 " --> pdb=" O ALA N 178 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS N 183 " --> pdb=" O VAL N 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU N 187 " --> pdb=" O LYS N 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU N 188 " --> pdb=" O ARG N 184 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 216 removed outlier: 3.569A pdb=" N ARG N 213 " --> pdb=" O ARG N 209 " (cutoff:3.500A) Processing helix chain 'N' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU N 221 " --> pdb=" O GLU N 217 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU N 222 " --> pdb=" O ARG N 218 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU N 224 " --> pdb=" O LYS N 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA N 226 " --> pdb=" O LEU N 222 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 26 removed outlier: 3.725A pdb=" N LYS O 13 " --> pdb=" O GLU O 9 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG O 20 " --> pdb=" O GLU O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 56 removed outlier: 3.521A pdb=" N ALA O 34 " --> pdb=" O LEU O 30 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN O 39 " --> pdb=" O LEU O 35 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ARG O 43 " --> pdb=" O GLN O 39 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU O 55 " --> pdb=" O MET O 51 " (cutoff:3.500A) Processing helix chain 'O' and resid 57 through 83 removed outlier: 4.062A pdb=" N ALA O 61 " --> pdb=" O ASP O 57 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU O 67 " --> pdb=" O ARG O 63 " (cutoff:3.500A) Processing helix chain 'O' and resid 84 through 113 removed outlier: 3.624A pdb=" N ALA O 99 " --> pdb=" O ALA O 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG O 100 " --> pdb=" O GLU O 96 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU O 107 " --> pdb=" O LYS O 103 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU O 108 " --> pdb=" O ARG O 104 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA O 109 " --> pdb=" O VAL O 105 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU O 110 " --> pdb=" O LEU O 106 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER O 111 " --> pdb=" O GLU O 107 " (cutoff:3.500A) Processing helix chain 'O' and resid 115 through 140 removed outlier: 3.696A pdb=" N LEU O 119 " --> pdb=" O PRO O 115 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG O 120 " --> pdb=" O GLU O 116 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA O 121 " --> pdb=" O VAL O 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL O 125 " --> pdb=" O ALA O 121 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 170 removed outlier: 3.791A pdb=" N ALA O 159 " --> pdb=" O ALA O 155 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS O 160 " --> pdb=" O ALA O 156 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG O 161 " --> pdb=" O ARG O 157 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN O 169 " --> pdb=" O LEU O 165 " (cutoff:3.500A) Processing helix chain 'O' and resid 171 through 197 removed outlier: 3.860A pdb=" N ALA O 175 " --> pdb=" O ASP O 171 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU O 177 " --> pdb=" O ALA O 173 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL O 179 " --> pdb=" O ALA O 175 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL O 182 " --> pdb=" O ALA O 178 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS O 183 " --> pdb=" O VAL O 179 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU O 187 " --> pdb=" O LYS O 183 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU O 188 " --> pdb=" O ARG O 184 " (cutoff:3.500A) Processing helix chain 'O' and resid 198 through 216 removed outlier: 3.570A pdb=" N ARG O 213 " --> pdb=" O ARG O 209 " (cutoff:3.500A) Processing helix chain 'O' and resid 216 through 226 removed outlier: 3.597A pdb=" N GLU O 221 " --> pdb=" O GLU O 217 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU O 222 " --> pdb=" O ARG O 218 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU O 224 " --> pdb=" O LYS O 220 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA O 226 " --> pdb=" O LEU O 222 " (cutoff:3.500A) 2296 hydrogen bonds defined for protein. 6888 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: 15.86 Time building geometry restraints manager: 13.81 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 28155 1.03 - 1.23: 0 1.23 - 1.42: 9630 1.42 - 1.62: 16575 1.62 - 1.81: 120 Bond restraints: 54480 Sorted by residual: bond pdb=" CB VAL H 105 " pdb=" CG2 VAL H 105 " ideal model delta sigma weight residual 1.521 1.471 0.050 3.30e-02 9.18e+02 2.30e+00 bond pdb=" CB VAL O 105 " pdb=" CG2 VAL O 105 " ideal model delta sigma weight residual 1.521 1.471 0.050 3.30e-02 9.18e+02 2.28e+00 bond pdb=" CB VAL G 105 " pdb=" CG2 VAL G 105 " ideal model delta sigma weight residual 1.521 1.471 0.050 3.30e-02 9.18e+02 2.27e+00 bond pdb=" CB VAL K 105 " pdb=" CG2 VAL K 105 " ideal model delta sigma weight residual 1.521 1.471 0.050 3.30e-02 9.18e+02 2.27e+00 bond pdb=" CB VAL D 105 " pdb=" CG2 VAL D 105 " ideal model delta sigma weight residual 1.521 1.471 0.050 3.30e-02 9.18e+02 2.27e+00 ... (remaining 54475 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.30: 85074 1.30 - 2.60: 9112 2.60 - 3.90: 5339 3.90 - 5.20: 90 5.20 - 6.51: 75 Bond angle restraints: 99690 Sorted by residual: angle pdb=" CB PRO D 115 " pdb=" CA PRO D 115 " pdb=" HA PRO D 115 " ideal model delta sigma weight residual 109.00 115.51 -6.51 3.00e+00 1.11e-01 4.70e+00 angle pdb=" CB PRO H 115 " pdb=" CA PRO H 115 " pdb=" HA PRO H 115 " ideal model delta sigma weight residual 109.00 115.46 -6.46 3.00e+00 1.11e-01 4.64e+00 angle pdb=" CB PRO M 115 " pdb=" CA PRO M 115 " pdb=" HA PRO M 115 " ideal model delta sigma weight residual 109.00 115.46 -6.46 3.00e+00 1.11e-01 4.63e+00 angle pdb=" CB PRO E 115 " pdb=" CA PRO E 115 " pdb=" HA PRO E 115 " ideal model delta sigma weight residual 109.00 115.45 -6.45 3.00e+00 1.11e-01 4.63e+00 angle pdb=" CB PRO A 115 " pdb=" CA PRO A 115 " pdb=" HA PRO A 115 " ideal model delta sigma weight residual 109.00 115.45 -6.45 3.00e+00 1.11e-01 4.62e+00 ... (remaining 99685 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.71: 22950 10.71 - 21.42: 885 21.42 - 32.13: 270 32.13 - 42.84: 210 42.84 - 53.55: 30 Dihedral angle restraints: 24345 sinusoidal: 14385 harmonic: 9960 Sorted by residual: dihedral pdb=" CA ALA D 118 " pdb=" C ALA D 118 " pdb=" N LEU D 119 " pdb=" CA LEU D 119 " ideal model delta harmonic sigma weight residual -180.00 -160.56 -19.44 0 5.00e+00 4.00e-02 1.51e+01 dihedral pdb=" CA ALA E 118 " pdb=" C ALA E 118 " pdb=" N LEU E 119 " pdb=" CA LEU E 119 " ideal model delta harmonic sigma weight residual -180.00 -160.59 -19.41 0 5.00e+00 4.00e-02 1.51e+01 dihedral pdb=" CA ALA L 118 " pdb=" C ALA L 118 " pdb=" N LEU L 119 " pdb=" CA LEU L 119 " ideal model delta harmonic sigma weight residual -180.00 -160.59 -19.41 0 5.00e+00 4.00e-02 1.51e+01 ... (remaining 24342 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 2328 0.024 - 0.049: 1013 0.049 - 0.073: 717 0.073 - 0.097: 178 0.097 - 0.122: 114 Chirality restraints: 4350 Sorted by residual: chirality pdb=" CB VAL J 162 " pdb=" CA VAL J 162 " pdb=" CG1 VAL J 162 " pdb=" CG2 VAL J 162 " both_signs ideal model delta sigma weight residual False -2.63 -2.51 -0.12 2.00e-01 2.50e+01 3.70e-01 chirality pdb=" CB VAL E 162 " pdb=" CA VAL E 162 " pdb=" CG1 VAL E 162 " pdb=" CG2 VAL E 162 " both_signs ideal model delta sigma weight residual False -2.63 -2.51 -0.12 2.00e-01 2.50e+01 3.67e-01 chirality pdb=" CB VAL M 162 " pdb=" CA VAL M 162 " pdb=" CG1 VAL M 162 " pdb=" CG2 VAL M 162 " both_signs ideal model delta sigma weight residual False -2.63 -2.51 -0.12 2.00e-01 2.50e+01 3.67e-01 ... (remaining 4347 not shown) Planarity restraints: 7965 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP B 171 " -0.025 5.00e-02 4.00e+02 3.76e-02 2.27e+00 pdb=" N PRO B 172 " 0.065 5.00e-02 4.00e+02 pdb=" CA PRO B 172 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO B 172 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP H 171 " -0.025 5.00e-02 4.00e+02 3.76e-02 2.26e+00 pdb=" N PRO H 172 " 0.065 5.00e-02 4.00e+02 pdb=" CA PRO H 172 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO H 172 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP F 171 " -0.025 5.00e-02 4.00e+02 3.76e-02 2.26e+00 pdb=" N PRO F 172 " 0.065 5.00e-02 4.00e+02 pdb=" CA PRO F 172 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO F 172 " -0.021 5.00e-02 4.00e+02 ... (remaining 7962 not shown) Histogram of nonbonded interaction distances: 0.41 - 1.25: 100 1.25 - 2.08: 1495 2.08 - 2.92: 157179 2.92 - 3.76: 212266 3.76 - 4.60: 380825 Warning: very small nonbonded interaction distances. Nonbonded interactions: 751865 Sorted by model distance: nonbonded pdb=" HD2 PRO K 172 " pdb=" HE1 MET L 40 " model vdw 0.407 2.440 nonbonded pdb=" HD2 PRO H 172 " pdb=" HE1 MET I 40 " model vdw 0.408 2.440 nonbonded pdb=" HD2 PRO I 172 " pdb=" HE1 MET J 40 " model vdw 0.408 2.440 nonbonded pdb=" HD2 PRO D 172 " pdb=" HE1 MET E 40 " model vdw 0.408 2.440 nonbonded pdb=" HD2 PRO J 172 " pdb=" HE1 MET K 40 " model vdw 0.408 2.440 ... (remaining 751860 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' 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' } 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: 1.000 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.720 Extract box with map and model: 1.600 Check model and map are aligned: 0.320 Set scattering table: 0.390 Process input model: 74.200 Find NCS groups from input model: 1.080 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 81.630 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 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 : 0.008 0.050 26325 Z= 0.507 Angle : 0.731 4.490 35325 Z= 0.436 Chirality : 0.039 0.122 4350 Planarity : 0.003 0.038 4620 Dihedral : 7.511 40.496 10590 Min Nonbonded Distance : 1.433 Molprobity Statistics. All-atom Clashscore : 25.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.58 (0.13), residues: 3375 helix: -2.65 (0.07), residues: 2820 sheet: None (None), residues: 0 loop : 0.94 (0.32), residues: 555 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.002 ARG I 127 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 382 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 382 time to evaluate : 3.364 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 57 ASP cc_start: 0.7534 (t0) cc_final: 0.7254 (p0) REVERT: A 66 GLU cc_start: 0.9006 (tt0) cc_final: 0.8569 (tm-30) REVERT: A 153 GLU cc_start: 0.8909 (tt0) cc_final: 0.8636 (tp30) REVERT: B 114 ASP cc_start: 0.8652 (t0) cc_final: 0.8334 (t0) REVERT: B 123 GLU cc_start: 0.8834 (tt0) cc_final: 0.8209 (tm-30) REVERT: B 171 ASP cc_start: 0.8099 (t0) cc_final: 0.7192 (m-30) REVERT: C 66 GLU cc_start: 0.9221 (tt0) cc_final: 0.8735 (tm-30) REVERT: D 57 ASP cc_start: 0.7252 (t0) cc_final: 0.7023 (p0) REVERT: D 66 GLU cc_start: 0.9307 (tt0) cc_final: 0.8891 (tm-30) REVERT: E 16 GLU cc_start: 0.9425 (tt0) cc_final: 0.8636 (tm-30) REVERT: E 66 GLU cc_start: 0.9267 (tt0) cc_final: 0.8955 (tm-30) REVERT: E 130 GLU cc_start: 0.9260 (tt0) cc_final: 0.9022 (tm-30) REVERT: F 66 GLU cc_start: 0.9244 (tt0) cc_final: 0.8623 (tm-30) REVERT: F 123 GLU cc_start: 0.8936 (tt0) cc_final: 0.8451 (tm-30) REVERT: F 130 GLU cc_start: 0.9416 (tt0) cc_final: 0.9098 (tm-30) REVERT: G 62 LEU cc_start: 0.9343 (tp) cc_final: 0.9121 (tt) REVERT: G 114 ASP cc_start: 0.8839 (t0) cc_final: 0.8513 (t0) REVERT: H 114 ASP cc_start: 0.8711 (t0) cc_final: 0.8313 (t0) REVERT: I 114 ASP cc_start: 0.8545 (t0) cc_final: 0.8125 (t0) REVERT: J 57 ASP cc_start: 0.7969 (t0) cc_final: 0.7718 (t0) REVERT: J 114 ASP cc_start: 0.8833 (t0) cc_final: 0.8392 (t0) REVERT: J 210 GLU cc_start: 0.8605 (mm-30) cc_final: 0.8159 (mm-30) REVERT: K 4 LEU cc_start: 0.8995 (mt) cc_final: 0.8572 (mt) REVERT: K 114 ASP cc_start: 0.8811 (t0) cc_final: 0.8503 (t0) REVERT: K 190 GLU cc_start: 0.8902 (tt0) cc_final: 0.8623 (tp30) REVERT: L 114 ASP cc_start: 0.8398 (t0) cc_final: 0.8137 (t0) REVERT: L 206 GLU cc_start: 0.9265 (mm-30) cc_final: 0.9012 (tp30) REVERT: N 4 LEU cc_start: 0.9323 (mt) cc_final: 0.9120 (mp) REVERT: N 21 GLN cc_start: 0.9355 (mt0) cc_final: 0.8951 (tp-100) REVERT: N 36 VAL cc_start: 0.8975 (t) cc_final: 0.8595 (t) REVERT: O 112 GLN cc_start: 0.8884 (mm-40) cc_final: 0.8444 (mp10) REVERT: O 114 ASP cc_start: 0.7958 (t0) cc_final: 0.7259 (p0) outliers start: 0 outliers final: 0 residues processed: 382 average time/residue: 0.9389 time to fit residues: 515.4986 Evaluate side-chains 212 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 212 time to evaluate : 3.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 278 optimal weight: 7.9990 chunk 250 optimal weight: 8.9990 chunk 138 optimal weight: 4.9990 chunk 85 optimal weight: 10.0000 chunk 168 optimal weight: 3.9990 chunk 133 optimal weight: 9.9990 chunk 258 optimal weight: 9.9990 chunk 100 optimal weight: 3.9990 chunk 157 optimal weight: 0.9990 chunk 192 optimal weight: 8.9990 chunk 299 optimal weight: 3.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 169 GLN B 169 GLN C 169 GLN D 21 GLN D 169 GLN E 169 GLN F 169 GLN G 169 GLN H 169 GLN I 169 GLN J 169 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8286 moved from start: 0.3455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 26325 Z= 0.245 Angle : 0.654 5.569 35325 Z= 0.364 Chirality : 0.033 0.123 4350 Planarity : 0.005 0.047 4620 Dihedral : 5.819 67.357 3765 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.68 % Favored : 99.32 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.13), residues: 3375 helix: -0.69 (0.08), residues: 3180 sheet: None (None), residues: 0 loop : -1.27 (0.50), residues: 195 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG K 7 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 277 time to evaluate : 3.350 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 GLU cc_start: 0.9479 (mt-10) cc_final: 0.9273 (mm-30) REVERT: A 66 GLU cc_start: 0.9122 (tt0) cc_final: 0.8764 (tm-30) REVERT: A 180 MET cc_start: 0.9412 (mmp) cc_final: 0.9155 (mmp) REVERT: B 114 ASP cc_start: 0.8763 (t0) cc_final: 0.8410 (t0) REVERT: B 123 GLU cc_start: 0.8852 (tt0) cc_final: 0.8473 (tm-30) REVERT: B 171 ASP cc_start: 0.8136 (t0) cc_final: 0.7059 (m-30) REVERT: B 192 ILE cc_start: 0.9304 (mt) cc_final: 0.9031 (tp) REVERT: B 203 GLU cc_start: 0.8877 (tt0) cc_final: 0.8675 (tp30) REVERT: C 123 GLU cc_start: 0.8823 (tt0) cc_final: 0.8222 (tm-30) REVERT: D 57 ASP cc_start: 0.7490 (t0) cc_final: 0.6700 (p0) REVERT: D 86 GLU cc_start: 0.9340 (tt0) cc_final: 0.9116 (tp30) REVERT: F 40 MET cc_start: 0.9379 (ttp) cc_final: 0.9110 (tmm) REVERT: F 62 LEU cc_start: 0.9259 (tt) cc_final: 0.8892 (tt) REVERT: F 123 GLU cc_start: 0.8818 (tt0) cc_final: 0.8368 (tm-30) REVERT: F 130 GLU cc_start: 0.9397 (tt0) cc_final: 0.9089 (tm-30) REVERT: F 190 GLU cc_start: 0.9207 (tt0) cc_final: 0.8788 (tp30) REVERT: G 114 ASP cc_start: 0.8860 (t0) cc_final: 0.8628 (t0) REVERT: H 114 ASP cc_start: 0.8812 (t0) cc_final: 0.8532 (t0) REVERT: I 114 ASP cc_start: 0.8616 (t0) cc_final: 0.8275 (t0) REVERT: I 203 GLU cc_start: 0.9101 (tt0) cc_final: 0.8768 (tm-30) REVERT: J 57 ASP cc_start: 0.7969 (t0) cc_final: 0.7736 (t0) REVERT: J 146 GLU cc_start: 0.9196 (tt0) cc_final: 0.8979 (tp30) REVERT: J 203 GLU cc_start: 0.9038 (tt0) cc_final: 0.8699 (tm-30) REVERT: K 114 ASP cc_start: 0.8803 (t0) cc_final: 0.8512 (t0) REVERT: K 190 GLU cc_start: 0.8835 (tt0) cc_final: 0.8416 (tp30) REVERT: M 206 GLU cc_start: 0.9162 (mm-30) cc_final: 0.8910 (tp30) REVERT: N 21 GLN cc_start: 0.9290 (mt0) cc_final: 0.9029 (tp-100) REVERT: N 66 GLU cc_start: 0.8986 (tt0) cc_final: 0.8667 (tm-30) REVERT: O 36 VAL cc_start: 0.9409 (t) cc_final: 0.8967 (p) REVERT: O 112 GLN cc_start: 0.9046 (mm-40) cc_final: 0.8481 (mm-40) REVERT: O 114 ASP cc_start: 0.8071 (t0) cc_final: 0.7336 (p0) REVERT: O 180 MET cc_start: 0.9472 (mmp) cc_final: 0.9215 (mmm) outliers start: 0 outliers final: 0 residues processed: 277 average time/residue: 0.7692 time to fit residues: 332.7047 Evaluate side-chains 182 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 182 time to evaluate : 3.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 166 optimal weight: 4.9990 chunk 93 optimal weight: 7.9990 chunk 249 optimal weight: 6.9990 chunk 204 optimal weight: 5.9990 chunk 82 optimal weight: 10.0000 chunk 300 optimal weight: 10.0000 chunk 324 optimal weight: 7.9990 chunk 267 optimal weight: 0.9980 chunk 297 optimal weight: 4.9990 chunk 102 optimal weight: 6.9990 chunk 240 optimal weight: 10.0000 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 169 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.4888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 26325 Z= 0.261 Angle : 0.583 5.448 35325 Z= 0.327 Chirality : 0.032 0.115 4350 Planarity : 0.004 0.036 4620 Dihedral : 5.676 72.321 3765 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 4.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.71 % Favored : 99.29 % Rotamer: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.30 (0.14), residues: 3375 helix: 0.40 (0.08), residues: 3210 sheet: None (None), residues: 0 loop : -1.42 (0.60), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG B 63 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 226 time to evaluate : 3.364 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.8609 (mtt) cc_final: 0.8338 (mtp) REVERT: A 57 ASP cc_start: 0.7429 (t70) cc_final: 0.6977 (p0) REVERT: A 66 GLU cc_start: 0.9256 (tt0) cc_final: 0.8985 (tm-30) REVERT: A 180 MET cc_start: 0.9437 (mmp) cc_final: 0.9171 (mmp) REVERT: B 114 ASP cc_start: 0.8813 (t0) cc_final: 0.8492 (t0) REVERT: B 171 ASP cc_start: 0.8220 (t0) cc_final: 0.6953 (m-30) REVERT: B 176 ILE cc_start: 0.9473 (mt) cc_final: 0.9062 (tp) REVERT: B 192 ILE cc_start: 0.9377 (mt) cc_final: 0.9124 (tp) REVERT: D 86 GLU cc_start: 0.9317 (tt0) cc_final: 0.9112 (tp30) REVERT: F 9 GLU cc_start: 0.9296 (tt0) cc_final: 0.8783 (tp30) REVERT: F 40 MET cc_start: 0.9453 (ttp) cc_final: 0.8935 (ppp) REVERT: F 123 GLU cc_start: 0.8938 (tt0) cc_final: 0.8520 (tm-30) REVERT: F 176 ILE cc_start: 0.9235 (mt) cc_final: 0.8967 (tp) REVERT: G 40 MET cc_start: 0.9362 (tmm) cc_final: 0.9089 (ppp) REVERT: G 114 ASP cc_start: 0.8889 (t0) cc_final: 0.8659 (t0) REVERT: H 78 ILE cc_start: 0.9686 (mm) cc_final: 0.9483 (tp) REVERT: H 114 ASP cc_start: 0.8778 (t0) cc_final: 0.8478 (t0) REVERT: H 207 ARG cc_start: 0.9228 (mtp-110) cc_final: 0.9004 (ptp-170) REVERT: I 40 MET cc_start: 0.9140 (ptp) cc_final: 0.8694 (ppp) REVERT: I 114 ASP cc_start: 0.8860 (t0) cc_final: 0.8585 (t0) REVERT: J 57 ASP cc_start: 0.8341 (t0) cc_final: 0.8096 (t0) REVERT: J 114 ASP cc_start: 0.8880 (t0) cc_final: 0.8581 (t0) REVERT: J 176 ILE cc_start: 0.9604 (mt) cc_final: 0.9235 (mp) REVERT: K 57 ASP cc_start: 0.8042 (t70) cc_final: 0.7840 (t0) REVERT: K 114 ASP cc_start: 0.8844 (t0) cc_final: 0.8634 (t0) REVERT: K 216 GLN cc_start: 0.9075 (tt0) cc_final: 0.8377 (tp-100) REVERT: M 66 GLU cc_start: 0.9260 (tt0) cc_final: 0.9016 (tm-30) REVERT: N 21 GLN cc_start: 0.9270 (mt0) cc_final: 0.9022 (tp-100) REVERT: N 180 MET cc_start: 0.9474 (mmm) cc_final: 0.9251 (mmm) REVERT: O 112 GLN cc_start: 0.9034 (mm-40) cc_final: 0.8648 (tp40) REVERT: O 114 ASP cc_start: 0.8108 (t0) cc_final: 0.7182 (p0) REVERT: O 206 GLU cc_start: 0.9406 (mm-30) cc_final: 0.9140 (tp30) outliers start: 0 outliers final: 0 residues processed: 226 average time/residue: 0.6793 time to fit residues: 250.7624 Evaluate side-chains 154 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 154 time to evaluate : 3.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 296 optimal weight: 6.9990 chunk 225 optimal weight: 5.9990 chunk 155 optimal weight: 6.9990 chunk 33 optimal weight: 9.9990 chunk 143 optimal weight: 10.0000 chunk 201 optimal weight: 5.9990 chunk 301 optimal weight: 9.9990 chunk 318 optimal weight: 8.9990 chunk 157 optimal weight: 3.9990 chunk 285 optimal weight: 7.9990 chunk 85 optimal weight: 10.0000 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 169 GLN F 169 GLN N 191 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.5660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 26325 Z= 0.292 Angle : 0.573 5.396 35325 Z= 0.331 Chirality : 0.032 0.131 4350 Planarity : 0.004 0.039 4620 Dihedral : 5.275 73.739 3765 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 5.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.14), residues: 3375 helix: 0.68 (0.09), residues: 3210 sheet: None (None), residues: 0 loop : -1.41 (0.59), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG N 77 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 193 time to evaluate : 3.432 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.9344 (tt0) cc_final: 0.9042 (tm-30) REVERT: A 146 GLU cc_start: 0.9311 (tt0) cc_final: 0.9005 (tm-30) REVERT: A 153 GLU cc_start: 0.9160 (tt0) cc_final: 0.8863 (tp30) REVERT: B 114 ASP cc_start: 0.8800 (t0) cc_final: 0.8523 (t0) REVERT: B 176 ILE cc_start: 0.9473 (mt) cc_final: 0.9213 (tp) REVERT: B 192 ILE cc_start: 0.9417 (mt) cc_final: 0.9183 (tp) REVERT: B 203 GLU cc_start: 0.9055 (tt0) cc_final: 0.8846 (tp30) REVERT: F 40 MET cc_start: 0.9458 (ttp) cc_final: 0.9052 (tmm) REVERT: F 176 ILE cc_start: 0.9204 (mt) cc_final: 0.8974 (tp) REVERT: G 40 MET cc_start: 0.9294 (tmm) cc_final: 0.9015 (ppp) REVERT: H 40 MET cc_start: 0.9119 (tmm) cc_final: 0.8905 (tmm) REVERT: H 114 ASP cc_start: 0.8820 (t0) cc_final: 0.8565 (t0) REVERT: I 114 ASP cc_start: 0.9001 (t0) cc_final: 0.8613 (t0) REVERT: J 40 MET cc_start: 0.8672 (tpp) cc_final: 0.8328 (tpp) REVERT: J 57 ASP cc_start: 0.8429 (t0) cc_final: 0.8159 (t0) REVERT: J 114 ASP cc_start: 0.8870 (t0) cc_final: 0.8615 (t0) REVERT: J 180 MET cc_start: 0.9480 (mmp) cc_final: 0.9262 (mmm) REVERT: K 57 ASP cc_start: 0.8153 (t70) cc_final: 0.7769 (t0) REVERT: L 89 GLU cc_start: 0.9200 (tt0) cc_final: 0.8910 (tm-30) REVERT: N 21 GLN cc_start: 0.9321 (mt0) cc_final: 0.9007 (tp-100) REVERT: N 180 MET cc_start: 0.9472 (mmm) cc_final: 0.9238 (mmm) REVERT: O 112 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8343 (tp40) REVERT: O 114 ASP cc_start: 0.8200 (t0) cc_final: 0.7126 (p0) REVERT: O 206 GLU cc_start: 0.9401 (mm-30) cc_final: 0.9034 (tp30) outliers start: 0 outliers final: 0 residues processed: 193 average time/residue: 0.6810 time to fit residues: 217.8864 Evaluate side-chains 151 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 151 time to evaluate : 3.397 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 265 optimal weight: 9.9990 chunk 181 optimal weight: 0.6980 chunk 4 optimal weight: 6.9990 chunk 237 optimal weight: 4.9990 chunk 131 optimal weight: 9.9990 chunk 272 optimal weight: 0.9990 chunk 220 optimal weight: 8.9990 chunk 0 optimal weight: 8.9990 chunk 162 optimal weight: 9.9990 chunk 286 optimal weight: 8.9990 chunk 80 optimal weight: 9.9990 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8348 moved from start: 0.6081 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 26325 Z= 0.226 Angle : 0.496 5.360 35325 Z= 0.285 Chirality : 0.030 0.137 4350 Planarity : 0.004 0.045 4620 Dihedral : 5.184 76.923 3765 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.98 % Favored : 99.02 % Rotamer: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.14), residues: 3375 helix: 1.16 (0.09), residues: 3150 sheet: None (None), residues: 0 loop : -0.42 (0.50), residues: 225 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG K 70 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 186 time to evaluate : 3.430 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.9419 (tt0) cc_final: 0.9143 (tm-30) REVERT: A 146 GLU cc_start: 0.9309 (tt0) cc_final: 0.9008 (tm-30) REVERT: B 114 ASP cc_start: 0.8793 (t0) cc_final: 0.8539 (t0) REVERT: B 176 ILE cc_start: 0.9492 (mt) cc_final: 0.9211 (tp) REVERT: B 192 ILE cc_start: 0.9443 (mt) cc_final: 0.9204 (tp) REVERT: F 9 GLU cc_start: 0.9288 (tt0) cc_final: 0.8901 (tp30) REVERT: F 40 MET cc_start: 0.9473 (ttp) cc_final: 0.9078 (tmm) REVERT: F 176 ILE cc_start: 0.9221 (mt) cc_final: 0.8972 (tp) REVERT: H 114 ASP cc_start: 0.8798 (t0) cc_final: 0.8544 (t0) REVERT: I 114 ASP cc_start: 0.9025 (t0) cc_final: 0.8638 (t0) REVERT: J 40 MET cc_start: 0.8540 (tpp) cc_final: 0.8305 (tpp) REVERT: J 57 ASP cc_start: 0.8408 (t0) cc_final: 0.8160 (t0) REVERT: J 114 ASP cc_start: 0.8852 (t0) cc_final: 0.8614 (t0) REVERT: J 180 MET cc_start: 0.9459 (mmp) cc_final: 0.9255 (mmm) REVERT: K 57 ASP cc_start: 0.8131 (t70) cc_final: 0.7895 (t0) REVERT: L 89 GLU cc_start: 0.9230 (tt0) cc_final: 0.8896 (tm-30) REVERT: L 187 GLU cc_start: 0.8889 (tt0) cc_final: 0.8618 (tp30) REVERT: N 21 GLN cc_start: 0.9334 (mt0) cc_final: 0.9030 (tp-100) REVERT: N 180 MET cc_start: 0.9462 (mmm) cc_final: 0.9224 (mmm) REVERT: O 112 GLN cc_start: 0.8912 (mm-40) cc_final: 0.8353 (tp40) REVERT: O 114 ASP cc_start: 0.8249 (t0) cc_final: 0.7219 (p0) REVERT: O 180 MET cc_start: 0.9470 (mmm) cc_final: 0.9174 (mmp) REVERT: O 206 GLU cc_start: 0.9397 (mm-30) cc_final: 0.9041 (tp30) outliers start: 0 outliers final: 0 residues processed: 186 average time/residue: 0.7110 time to fit residues: 216.9121 Evaluate side-chains 150 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 150 time to evaluate : 3.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 107 optimal weight: 10.0000 chunk 287 optimal weight: 10.0000 chunk 63 optimal weight: 7.9990 chunk 187 optimal weight: 6.9990 chunk 78 optimal weight: 6.9990 chunk 319 optimal weight: 8.9990 chunk 265 optimal weight: 9.9990 chunk 147 optimal weight: 3.9990 chunk 26 optimal weight: 10.0000 chunk 105 optimal weight: 9.9990 chunk 167 optimal weight: 6.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 169 GLN B 191 ASN K 191 ASN M 191 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.6476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 26325 Z= 0.317 Angle : 0.580 5.966 35325 Z= 0.335 Chirality : 0.031 0.113 4350 Planarity : 0.005 0.067 4620 Dihedral : 5.078 80.301 3765 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.14), residues: 3375 helix: 0.84 (0.09), residues: 3225 sheet: None (None), residues: 0 loop : -0.78 (0.57), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG J 127 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 179 time to evaluate : 3.465 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.9448 (tt0) cc_final: 0.9070 (tm-30) REVERT: A 146 GLU cc_start: 0.9252 (tt0) cc_final: 0.9019 (tm-30) REVERT: B 114 ASP cc_start: 0.8798 (t0) cc_final: 0.8532 (t0) REVERT: B 176 ILE cc_start: 0.9519 (mt) cc_final: 0.9245 (tp) REVERT: B 192 ILE cc_start: 0.9440 (mt) cc_final: 0.9206 (tp) REVERT: F 40 MET cc_start: 0.9442 (ttp) cc_final: 0.9181 (tmm) REVERT: F 176 ILE cc_start: 0.9249 (mt) cc_final: 0.9025 (tp) REVERT: G 153 GLU cc_start: 0.9381 (tt0) cc_final: 0.9054 (tp30) REVERT: H 114 ASP cc_start: 0.8815 (t0) cc_final: 0.8591 (t0) REVERT: I 114 ASP cc_start: 0.9081 (t0) cc_final: 0.8718 (t0) REVERT: J 40 MET cc_start: 0.8597 (tpp) cc_final: 0.8298 (tpp) REVERT: J 57 ASP cc_start: 0.8447 (t0) cc_final: 0.8192 (t0) REVERT: J 114 ASP cc_start: 0.8883 (t0) cc_final: 0.8651 (t0) REVERT: J 180 MET cc_start: 0.9495 (mmp) cc_final: 0.9259 (mmm) REVERT: K 57 ASP cc_start: 0.8136 (t70) cc_final: 0.7804 (t0) REVERT: N 21 GLN cc_start: 0.9351 (mt0) cc_final: 0.9014 (tp-100) REVERT: N 180 MET cc_start: 0.9461 (mmm) cc_final: 0.9224 (mmm) REVERT: O 112 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8481 (tp40) REVERT: O 180 MET cc_start: 0.9477 (mmm) cc_final: 0.9198 (mmp) REVERT: O 203 GLU cc_start: 0.8867 (tt0) cc_final: 0.8601 (tm-30) REVERT: O 206 GLU cc_start: 0.9421 (mm-30) cc_final: 0.9087 (tp30) outliers start: 0 outliers final: 0 residues processed: 179 average time/residue: 0.6527 time to fit residues: 199.0132 Evaluate side-chains 146 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 146 time to evaluate : 3.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 307 optimal weight: 9.9990 chunk 35 optimal weight: 9.9990 chunk 181 optimal weight: 1.9990 chunk 233 optimal weight: 4.9990 chunk 180 optimal weight: 0.8980 chunk 268 optimal weight: 7.9990 chunk 178 optimal weight: 9.9990 chunk 318 optimal weight: 9.9990 chunk 199 optimal weight: 9.9990 chunk 193 optimal weight: 6.9990 chunk 146 optimal weight: 9.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 191 ASN M 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.6696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 26325 Z= 0.225 Angle : 0.498 4.907 35325 Z= 0.286 Chirality : 0.030 0.122 4350 Planarity : 0.004 0.057 4620 Dihedral : 5.027 83.060 3765 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.33 % Favored : 98.67 % Rotamer: Outliers : 0.00 % Allowed : 0.78 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.14), residues: 3375 helix: 1.17 (0.09), residues: 3210 sheet: None (None), residues: 0 loop : -1.21 (0.50), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG I 127 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 183 time to evaluate : 3.402 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.9460 (tt0) cc_final: 0.9082 (tm-30) REVERT: A 146 GLU cc_start: 0.9252 (tt0) cc_final: 0.9020 (tm-30) REVERT: B 114 ASP cc_start: 0.8757 (t0) cc_final: 0.8505 (t0) REVERT: B 176 ILE cc_start: 0.9514 (mt) cc_final: 0.9225 (tp) REVERT: B 192 ILE cc_start: 0.9464 (mt) cc_final: 0.9212 (tp) REVERT: F 40 MET cc_start: 0.9444 (ttp) cc_final: 0.9162 (tmm) REVERT: F 176 ILE cc_start: 0.9251 (mt) cc_final: 0.9029 (tp) REVERT: G 153 GLU cc_start: 0.9390 (tt0) cc_final: 0.9018 (tp30) REVERT: H 114 ASP cc_start: 0.8752 (t0) cc_final: 0.8525 (t0) REVERT: I 16 GLU cc_start: 0.9345 (tt0) cc_final: 0.8727 (tm-30) REVERT: I 78 ILE cc_start: 0.9745 (mm) cc_final: 0.9541 (tp) REVERT: I 114 ASP cc_start: 0.9058 (t0) cc_final: 0.8696 (t0) REVERT: J 40 MET cc_start: 0.8568 (tpp) cc_final: 0.8269 (tpp) REVERT: J 57 ASP cc_start: 0.8405 (t0) cc_final: 0.8153 (t0) REVERT: J 114 ASP cc_start: 0.8821 (t0) cc_final: 0.8580 (t0) REVERT: J 180 MET cc_start: 0.9466 (mmp) cc_final: 0.9244 (mmm) REVERT: K 57 ASP cc_start: 0.8211 (t70) cc_final: 0.7854 (t0) REVERT: L 89 GLU cc_start: 0.9202 (tt0) cc_final: 0.8870 (tm-30) REVERT: L 187 GLU cc_start: 0.8910 (tt0) cc_final: 0.8636 (tp30) REVERT: N 21 GLN cc_start: 0.9344 (mt0) cc_final: 0.9017 (tp-100) REVERT: N 66 GLU cc_start: 0.9322 (tt0) cc_final: 0.9034 (tm-30) REVERT: N 180 MET cc_start: 0.9426 (mmm) cc_final: 0.9188 (mmm) REVERT: O 114 ASP cc_start: 0.8297 (t0) cc_final: 0.7336 (p0) REVERT: O 180 MET cc_start: 0.9450 (mmm) cc_final: 0.9184 (mmp) REVERT: O 203 GLU cc_start: 0.8826 (tt0) cc_final: 0.8609 (tm-30) REVERT: O 206 GLU cc_start: 0.9413 (mm-30) cc_final: 0.9105 (tp30) outliers start: 0 outliers final: 0 residues processed: 183 average time/residue: 0.6574 time to fit residues: 202.6166 Evaluate side-chains 146 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 146 time to evaluate : 3.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 196 optimal weight: 10.0000 chunk 127 optimal weight: 6.9990 chunk 189 optimal weight: 6.9990 chunk 95 optimal weight: 5.9990 chunk 62 optimal weight: 9.9990 chunk 61 optimal weight: 6.9990 chunk 202 optimal weight: 10.0000 chunk 216 optimal weight: 7.9990 chunk 157 optimal weight: 2.9990 chunk 29 optimal weight: 8.9990 chunk 250 optimal weight: 7.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 191 ASN M 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.6936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 26325 Z= 0.290 Angle : 0.547 4.546 35325 Z= 0.316 Chirality : 0.031 0.110 4350 Planarity : 0.004 0.053 4620 Dihedral : 4.982 88.029 3765 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.29 (0.14), residues: 3375 helix: 1.01 (0.09), residues: 3225 sheet: None (None), residues: 0 loop : -0.85 (0.52), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG O 127 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 168 time to evaluate : 3.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.9512 (tt0) cc_final: 0.9179 (tm-30) REVERT: A 146 GLU cc_start: 0.9232 (tt0) cc_final: 0.8963 (tm-30) REVERT: B 114 ASP cc_start: 0.8741 (t0) cc_final: 0.8500 (t0) REVERT: B 176 ILE cc_start: 0.9527 (mt) cc_final: 0.9238 (tp) REVERT: B 192 ILE cc_start: 0.9459 (mt) cc_final: 0.9222 (tp) REVERT: F 16 GLU cc_start: 0.9358 (tt0) cc_final: 0.9032 (tm-30) REVERT: F 176 ILE cc_start: 0.9257 (mt) cc_final: 0.9033 (tp) REVERT: F 180 MET cc_start: 0.9357 (mmp) cc_final: 0.9139 (mmm) REVERT: G 16 GLU cc_start: 0.9604 (tt0) cc_final: 0.9258 (tm-30) REVERT: G 40 MET cc_start: 0.9303 (tmm) cc_final: 0.9075 (tmm) REVERT: G 153 GLU cc_start: 0.9417 (tt0) cc_final: 0.9058 (tp30) REVERT: H 16 GLU cc_start: 0.9537 (tt0) cc_final: 0.9076 (tm-30) REVERT: H 114 ASP cc_start: 0.8791 (t0) cc_final: 0.8574 (t0) REVERT: I 16 GLU cc_start: 0.9421 (tt0) cc_final: 0.8727 (tm-30) REVERT: I 114 ASP cc_start: 0.9129 (t0) cc_final: 0.8876 (t0) REVERT: J 40 MET cc_start: 0.8601 (tpp) cc_final: 0.8295 (tpp) REVERT: J 57 ASP cc_start: 0.8445 (t0) cc_final: 0.8179 (t0) REVERT: J 114 ASP cc_start: 0.8853 (t0) cc_final: 0.8605 (t0) REVERT: J 180 MET cc_start: 0.9488 (mmp) cc_final: 0.9249 (mmm) REVERT: L 89 GLU cc_start: 0.9219 (tt0) cc_final: 0.8829 (tm-30) REVERT: L 187 GLU cc_start: 0.8931 (tt0) cc_final: 0.8640 (tp30) REVERT: N 21 GLN cc_start: 0.9346 (mt0) cc_final: 0.9010 (tp-100) REVERT: N 66 GLU cc_start: 0.9323 (tt0) cc_final: 0.9043 (tm-30) REVERT: N 180 MET cc_start: 0.9431 (mmm) cc_final: 0.9124 (mmm) REVERT: O 114 ASP cc_start: 0.8374 (t0) cc_final: 0.7426 (p0) REVERT: O 180 MET cc_start: 0.9458 (mmm) cc_final: 0.9188 (mmp) REVERT: O 203 GLU cc_start: 0.8970 (tt0) cc_final: 0.8692 (tm-30) REVERT: O 206 GLU cc_start: 0.9430 (mm-30) cc_final: 0.9074 (tp30) outliers start: 0 outliers final: 0 residues processed: 168 average time/residue: 0.6504 time to fit residues: 183.9994 Evaluate side-chains 139 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 139 time to evaluate : 3.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 289 optimal weight: 8.9990 chunk 304 optimal weight: 10.0000 chunk 278 optimal weight: 10.0000 chunk 296 optimal weight: 5.9990 chunk 178 optimal weight: 10.0000 chunk 129 optimal weight: 7.9990 chunk 232 optimal weight: 0.7980 chunk 90 optimal weight: 3.9990 chunk 267 optimal weight: 3.9990 chunk 280 optimal weight: 8.9990 chunk 295 optimal weight: 7.9990 overall best weight: 4.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 191 ASN M 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.7119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 26325 Z= 0.223 Angle : 0.492 4.431 35325 Z= 0.282 Chirality : 0.030 0.113 4350 Planarity : 0.004 0.052 4620 Dihedral : 4.933 87.117 3765 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.68 (0.14), residues: 3375 helix: 1.27 (0.09), residues: 3225 sheet: None (None), residues: 0 loop : -0.89 (0.50), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG O 127 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 172 time to evaluate : 3.415 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.9564 (tt0) cc_final: 0.9264 (tm-30) REVERT: A 66 GLU cc_start: 0.9511 (tt0) cc_final: 0.9202 (tm-30) REVERT: A 146 GLU cc_start: 0.9263 (tt0) cc_final: 0.8990 (tm-30) REVERT: B 114 ASP cc_start: 0.8739 (t0) cc_final: 0.8480 (t0) REVERT: B 176 ILE cc_start: 0.9530 (mt) cc_final: 0.9240 (tp) REVERT: B 192 ILE cc_start: 0.9479 (mt) cc_final: 0.9213 (tp) REVERT: F 16 GLU cc_start: 0.9323 (tt0) cc_final: 0.9026 (tm-30) REVERT: G 16 GLU cc_start: 0.9598 (tt0) cc_final: 0.9208 (tm-30) REVERT: G 40 MET cc_start: 0.9293 (tmm) cc_final: 0.9046 (tmm) REVERT: G 153 GLU cc_start: 0.9426 (tt0) cc_final: 0.9043 (tp30) REVERT: H 16 GLU cc_start: 0.9571 (tt0) cc_final: 0.9066 (tm-30) REVERT: H 114 ASP cc_start: 0.8734 (t0) cc_final: 0.8512 (t0) REVERT: I 16 GLU cc_start: 0.9440 (tt0) cc_final: 0.8688 (tm-30) REVERT: I 78 ILE cc_start: 0.9737 (mm) cc_final: 0.9507 (tp) REVERT: I 114 ASP cc_start: 0.9085 (t0) cc_final: 0.8827 (t0) REVERT: I 123 GLU cc_start: 0.9059 (tt0) cc_final: 0.8520 (tm-30) REVERT: I 180 MET cc_start: 0.9527 (mmm) cc_final: 0.9293 (mmm) REVERT: J 40 MET cc_start: 0.8559 (tpp) cc_final: 0.8241 (tpp) REVERT: J 57 ASP cc_start: 0.8426 (t0) cc_final: 0.8172 (t0) REVERT: J 114 ASP cc_start: 0.8812 (t0) cc_final: 0.8585 (t0) REVERT: J 180 MET cc_start: 0.9478 (mmp) cc_final: 0.9239 (mmm) REVERT: L 89 GLU cc_start: 0.9243 (tt0) cc_final: 0.8818 (tm-30) REVERT: L 187 GLU cc_start: 0.8929 (tt0) cc_final: 0.8614 (tp30) REVERT: N 21 GLN cc_start: 0.9337 (mt0) cc_final: 0.9074 (tp-100) REVERT: N 40 MET cc_start: 0.9064 (ptm) cc_final: 0.8740 (ppp) REVERT: N 66 GLU cc_start: 0.9322 (tt0) cc_final: 0.9057 (tm-30) REVERT: N 180 MET cc_start: 0.9417 (mmm) cc_final: 0.9095 (mmm) REVERT: O 180 MET cc_start: 0.9446 (mmm) cc_final: 0.9174 (mmp) REVERT: O 203 GLU cc_start: 0.8965 (tt0) cc_final: 0.8684 (tm-30) REVERT: O 206 GLU cc_start: 0.9419 (mm-30) cc_final: 0.9114 (tp30) outliers start: 0 outliers final: 0 residues processed: 172 average time/residue: 0.6568 time to fit residues: 191.8674 Evaluate side-chains 143 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 143 time to evaluate : 3.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 194 optimal weight: 5.9990 chunk 313 optimal weight: 5.9990 chunk 191 optimal weight: 0.8980 chunk 148 optimal weight: 8.9990 chunk 217 optimal weight: 20.0000 chunk 328 optimal weight: 10.0000 chunk 302 optimal weight: 9.9990 chunk 261 optimal weight: 8.9990 chunk 27 optimal weight: 0.9990 chunk 202 optimal weight: 8.9990 chunk 160 optimal weight: 6.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 191 ASN M 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.7288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 26325 Z= 0.211 Angle : 0.484 4.403 35325 Z= 0.277 Chirality : 0.030 0.115 4350 Planarity : 0.003 0.050 4620 Dihedral : 4.753 81.450 3765 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 0.00 % Allowed : 0.11 % Favored : 99.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.93 (0.14), residues: 3375 helix: 1.43 (0.09), residues: 3225 sheet: None (None), residues: 0 loop : -0.92 (0.48), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG I 127 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6750 Ramachandran restraints generated. 3375 Oldfield, 0 Emsley, 3375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 181 time to evaluate : 3.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.9578 (tt0) cc_final: 0.9280 (tm-30) REVERT: A 66 GLU cc_start: 0.9511 (tt0) cc_final: 0.9185 (tm-30) REVERT: A 146 GLU cc_start: 0.9268 (tt0) cc_final: 0.8983 (tm-30) REVERT: A 192 ILE cc_start: 0.9413 (mt) cc_final: 0.9117 (tp) REVERT: B 114 ASP cc_start: 0.8726 (t0) cc_final: 0.8475 (t0) REVERT: B 176 ILE cc_start: 0.9540 (mt) cc_final: 0.9255 (tp) REVERT: F 16 GLU cc_start: 0.9328 (tt0) cc_final: 0.9043 (tm-30) REVERT: F 180 MET cc_start: 0.9361 (mmp) cc_final: 0.9132 (mmp) REVERT: G 16 GLU cc_start: 0.9598 (tt0) cc_final: 0.9238 (tm-30) REVERT: G 153 GLU cc_start: 0.9431 (tt0) cc_final: 0.9038 (tp30) REVERT: H 16 GLU cc_start: 0.9555 (tt0) cc_final: 0.9070 (tm-30) REVERT: H 114 ASP cc_start: 0.8704 (t0) cc_final: 0.8498 (t0) REVERT: I 16 GLU cc_start: 0.9435 (tt0) cc_final: 0.8673 (tm-30) REVERT: I 78 ILE cc_start: 0.9745 (mm) cc_final: 0.9526 (tp) REVERT: I 114 ASP cc_start: 0.9053 (t0) cc_final: 0.8744 (t0) REVERT: I 123 GLU cc_start: 0.9071 (tt0) cc_final: 0.8510 (tm-30) REVERT: I 180 MET cc_start: 0.9513 (mmm) cc_final: 0.9280 (mmm) REVERT: J 40 MET cc_start: 0.8556 (tpp) cc_final: 0.8220 (tpp) REVERT: J 57 ASP cc_start: 0.8436 (t0) cc_final: 0.8158 (t0) REVERT: J 114 ASP cc_start: 0.8787 (t0) cc_final: 0.8546 (t0) REVERT: J 180 MET cc_start: 0.9476 (mmp) cc_final: 0.9239 (mmm) REVERT: L 89 GLU cc_start: 0.9259 (tt0) cc_final: 0.8838 (tm-30) REVERT: L 187 GLU cc_start: 0.8923 (tt0) cc_final: 0.8608 (tp30) REVERT: N 21 GLN cc_start: 0.9324 (mt0) cc_final: 0.9068 (tp-100) REVERT: N 66 GLU cc_start: 0.9322 (tt0) cc_final: 0.9099 (tm-30) REVERT: N 180 MET cc_start: 0.9379 (mmm) cc_final: 0.9145 (mmm) REVERT: O 180 MET cc_start: 0.9421 (mmm) cc_final: 0.9167 (mmp) REVERT: O 203 GLU cc_start: 0.8962 (tt0) cc_final: 0.8689 (tm-30) REVERT: O 206 GLU cc_start: 0.9420 (mm-30) cc_final: 0.9121 (tp30) outliers start: 0 outliers final: 0 residues processed: 181 average time/residue: 0.6346 time to fit residues: 197.2646 Evaluate side-chains 146 residues out of total 2685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 146 time to evaluate : 3.402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 330 random chunks: chunk 207 optimal weight: 5.9990 chunk 278 optimal weight: 3.9990 chunk 80 optimal weight: 9.9990 chunk 241 optimal weight: 10.0000 chunk 38 optimal weight: 0.3980 chunk 72 optimal weight: 1.9990 chunk 262 optimal weight: 10.0000 chunk 109 optimal weight: 0.9990 chunk 269 optimal weight: 8.9990 chunk 33 optimal weight: 0.9990 chunk 48 optimal weight: 8.9990 overall best weight: 1.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 191 ASN M 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3225 r_free = 0.3225 target = 0.047230 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2892 r_free = 0.2892 target = 0.037383 restraints weight = 459598.971| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2964 r_free = 0.2964 target = 0.039353 restraints weight = 229931.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3013 r_free = 0.3013 target = 0.040737 restraints weight = 141115.767| |-----------------------------------------------------------------------------| r_work (final): 0.3012 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.7417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 26325 Z= 0.126 Angle : 0.422 5.253 35325 Z= 0.234 Chirality : 0.029 0.115 4350 Planarity : 0.003 0.047 4620 Dihedral : 4.659 80.851 3765 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.62 % Favored : 99.38 % Rotamer: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.82 (0.14), residues: 3375 helix: 2.02 (0.09), residues: 3210 sheet: None (None), residues: 0 loop : -1.08 (0.42), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG I 127 =============================================================================== Job complete usr+sys time: 6552.34 seconds wall clock time: 113 minutes 17.60 seconds (6797.60 seconds total)