Using /Users/mdepristo/research/rapper-dist/rappermc/distrib/rapper_Darwin_powerpc RAPPER : ab initio construction of polypeptide fragments VERSION: 0.10.0 [Aug 10 2004] AUTHORS: Paul de Bakker paul@cryst.bioc.cam.ac.uk Mark DePristo mdepristo@cryst.bioc.cam.ac.uk Reshma Shetty rshetty@mit.edu ADDRESS: Crystallography and Bioinformatics Group Department of Biochemistry University of Cambridge United Kingdom URL : http://www-cryst.bioc.cam.ac.uk/rapper/ Parsed parameter XML file to DOC data structure. Finished parsing parameters from XML file. Adding modes to parameter database. WARNING: overwriting previous parameter binding for RAMPAGE Adding parameters to parameter database. WARNING: overwriting previous parameter binding for USE-EXHAUSTIVE-SIDECHAIN-ASSIGNMENT-OPTIONALLY Finished building parameter database from XML file. Setting RAPPER mode to ca-trace Name = CA-TRACE Required arguments: PDB Major arguments: STOP START Parameter overrides: Processing mode-specific parameter overrides Assigning parameters... done. Processing command line parameter overrides Parsing command line arguments Assigning parameters... done. Checking validity of parameter values Checking validity of parameter values WARNING: incremental/generational garbage collection currently broken on the mac Reading RAPDF parameter file: /Users/mdepristo/research/rapper-dist/rappermc/data/astral_159_40_allatoms_xray_scores RAPDF parameter file read (3024 lines) Reading phi/psi propensity tables... ALA coil phi/psi map with 5.0 degree bins having 3055 of 5184 active states ARG coil phi/psi map with 5.0 degree bins having 2582 of 5184 active states ASN coil phi/psi map with 5.0 degree bins having 3082 of 5184 active states ASP coil phi/psi map with 5.0 degree bins having 3275 of 5184 active states CYS coil phi/psi map with 5.0 degree bins having 2541 of 5184 active states GLN coil phi/psi map with 5.0 degree bins having 2573 of 5184 active states GLU coil phi/psi map with 5.0 degree bins having 2491 of 5184 active states GLY coil phi/psi map with 5.0 degree bins having 4264 of 5184 active states HIS coil phi/psi map with 5.0 degree bins having 2748 of 5184 active states ILE coil phi/psi map with 5.0 degree bins having 2229 of 5184 active states LEU coil phi/psi map with 5.0 degree bins having 2737 of 5184 active states LYS coil phi/psi map with 5.0 degree bins having 2658 of 5184 active states MET coil phi/psi map with 5.0 degree bins having 2268 of 5184 active states PHE coil phi/psi map with 5.0 degree bins having 2523 of 5184 active states PRO coil phi/psi map with 5.0 degree bins having 1207 of 5184 active states SER coil phi/psi map with 5.0 degree bins having 3203 of 5184 active states THR coil phi/psi map with 5.0 degree bins having 2870 of 5184 active states TRP coil phi/psi map with 5.0 degree bins having 2257 of 5184 active states TYR coil phi/psi map with 5.0 degree bins having 2497 of 5184 active states VAL coil phi/psi map with 5.0 degree bins having 2403 of 5184 active states Read 20 phi/psi propensity tables Building residue backbone templates... Setting templates cache: n bins = 72 resolution = 5.00000 n elements forward = 10368 n elements reverse = 10368 Building residue side chain templates... WARNING: PDB file /Users/mdepristo/research/rapper-dist/rappermc/data/scl-B30-occ1.0-rmsd0.4-chi60.pdb contains multiple MODELs with unequal number of USER remarks! This is against convention and dangerous use of the PDB format! Contents of PDB file /Users/mdepristo/research/rapper-dist/rappermc/data/scl-B30-occ1.0-rmsd0.4-chi60.pdb: [MODELs] [chains] [residues] [atoms] [HETs] [waters] [USER] [headers] [size Kb] 2307 1 2307 46667 0 0 100 0 5249 NOTE: Residue [R 1 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 2 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 3 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 4 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 5 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 6 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 7 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 8 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 9 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 10 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 11 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 12 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 13 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 14 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 15 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 16 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 17 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 18 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 19 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 20 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 21 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 22 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 23 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 24 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 25 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 26 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 27 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 28 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 29 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 30 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 31 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 32 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 33 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 34 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 35 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 36 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 37 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 38 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 39 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 40 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 41 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 42 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 43 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 44 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 45 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 46 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 47 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 48 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 49 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 50 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 51 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 52 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 53 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 54 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 55 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 56 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 57 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 58 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 59 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 60 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 61 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 62 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 63 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 64 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 65 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 66 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 67 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 68 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 69 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 70 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 71 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 72 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 73 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 74 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 75 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 76 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 77 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 78 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 79 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 80 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 81 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 82 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 83 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 84 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 85 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 86 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 87 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 88 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 89 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 90 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 91 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 92 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 93 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 94 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 95 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 96 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 97 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 98 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 99 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 100 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 101 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 102 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 103 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 104 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 105 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 106 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 107 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 108 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 109 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 110 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 111 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 112 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 113 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 114 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 115 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 116 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 117 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 118 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 119 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 120 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 121 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 122 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 123 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 124 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 125 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 126 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 127 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 128 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 129 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 130 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 131 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 132 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 133 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 134 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 135 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 136 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 137 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 138 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 139 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 140 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 141 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 142 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 143 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 144 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 145 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 146 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 147 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 148 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 149 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 150 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 151 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 152 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 153 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 154 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 155 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 156 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 157 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 158 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 159 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 160 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 161 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 162 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 163 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 164 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 165 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 166 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 167 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 168 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 169 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 170 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 171 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 172 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 173 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 174 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 175 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 176 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 177 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 178 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 179 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 180 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 181 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 182 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 183 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 184 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 185 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 186 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 187 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 188 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 189 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 190 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 191 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 192 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 193 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 194 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 195 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 196 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 197 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 198 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 199 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 200 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 201 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 202 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 203 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 204 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 205 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 206 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 207 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 208 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 209 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 210 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 211 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 212 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 213 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 214 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 215 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 216 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 217 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 218 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 219 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 220 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 221 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 222 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 223 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 224 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 225 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 226 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 227 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 228 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 229 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 230 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 231 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 232 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 233 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 234 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 235 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 236 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 237 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 238 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 239 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 240 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 241 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 242 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 243 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 244 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 245 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 246 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 247 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 248 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 249 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 250 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 251 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 252 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 253 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 254 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 255 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 256 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 257 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 258 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 259 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 260 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 261 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 262 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 263 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 264 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 265 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 266 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 267 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 268 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 269 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 270 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 271 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 272 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 273 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 274 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 275 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 276 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 277 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 278 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 279 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 280 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 281 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 282 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 283 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 284 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 285 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 286 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 287 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 288 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 289 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 290 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 291 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 292 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 293 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 294 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 295 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 296 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 297 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 298 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 299 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 300 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 301 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 302 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 303 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 304 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 305 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 306 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 307 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 308 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 309 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 310 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 311 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 312 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 313 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 314 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 315 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 316 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 317 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 318 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 319 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 320 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 321 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 322 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 323 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 324 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 325 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 326 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 327 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 328 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 329 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 330 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 331 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 332 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 333 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 334 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 335 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 336 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 337 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 338 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 339 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 340 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 341 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 342 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 343 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 344 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 345 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 346 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 347 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 348 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 349 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 350 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 351 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 352 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 353 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 354 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 355 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 356 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 357 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 358 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 359 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 360 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 361 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 362 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 363 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 364 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 365 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 366 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 367 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 368 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 369 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 370 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 371 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 372 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 373 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 374 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 375 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 376 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 377 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 378 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 379 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 380 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 381 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 382 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 383 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 384 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 385 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 386 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 387 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 388 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 389 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 390 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 391 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 392 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 393 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 394 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 395 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 396 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 397 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 398 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 399 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 400 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 401 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 402 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 403 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 404 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 405 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 406 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 407 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 408 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 409 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 410 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 411 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 412 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 413 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 414 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 415 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 416 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 417 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 418 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 419 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 420 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 421 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 422 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 423 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 424 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 425 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 426 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 427 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 428 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 429 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 430 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 431 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 432 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 433 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 434 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 435 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 436 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 437 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 438 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 439 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 440 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 441 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 442 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 443 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 444 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 445 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 446 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 447 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 448 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 449 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 450 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 451 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 452 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 453 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 454 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 455 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 456 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 457 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 458 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 459 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 460 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 461 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 462 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 463 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 464 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 465 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 466 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 467 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 468 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 469 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 470 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 471 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 472 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 473 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 474 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 475 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 476 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 477 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 478 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 479 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 480 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 481 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 482 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 483 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 484 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 485 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 486 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 487 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 488 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 489 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 490 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 491 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 492 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 493 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 494 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 495 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 496 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 497 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 498 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 499 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 500 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 501 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 502 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 503 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 504 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 505 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 506 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 507 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 508 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 509 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 510 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 511 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 512 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 513 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 514 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 515 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 516 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 517 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 518 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 519 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 520 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 521 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 522 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 523 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 524 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 525 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 526 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 527 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 528 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 529 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 530 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 531 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 532 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 533 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 534 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 535 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 536 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 537 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 538 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 539 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 540 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 541 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 542 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 543 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 544 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 545 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 546 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 547 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 548 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 549 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 550 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 551 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 552 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 553 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 554 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 555 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 556 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 557 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 558 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 559 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 560 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 561 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 562 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 563 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 564 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 565 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 566 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 567 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 568 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 569 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 570 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 571 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 572 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 573 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 574 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 575 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 576 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 577 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 578 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 579 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 580 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 581 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 582 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 583 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 584 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 585 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 586 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 587 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 588 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 589 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 590 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 591 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 592 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 593 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 594 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 595 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 596 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 597 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 598 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 599 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 600 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 601 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 602 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 603 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 604 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 605 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 606 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 607 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 608 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 609 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 610 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 611 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 612 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 613 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 614 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 615 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 616 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 617 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 618 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 619 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 620 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 621 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 622 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 623 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 624 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 625 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 626 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 627 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 628 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 629 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 630 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 631 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 632 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 633 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 634 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 635 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 636 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 637 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 638 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 639 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 640 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 641 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 642 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 643 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 644 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 645 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 646 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 647 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 648 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 649 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 650 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 651 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. NOTE: Residue [R 652 :ARG] has mislabelled atoms ( NH2 and NH1); this has been fixed. Reading conformer propensities based on phi/psi angle pairs from /Users/mdepristo/research/rapper-dist/rappermc/data/scl-B30-occ1.0-rmsd0.4-chi60.dat Building side chain clusters: Please be patient, this may take a while... Building side chain clusters for ALA Building side chain clusters for ARG Building side chain clusters for ASN Building side chain clusters for ASP Building side chain clusters for CYS Building side chain clusters for GLN Building side chain clusters for GLU Building side chain clusters for GLY Building side chain clusters for HIS Building side chain clusters for ILE Building side chain clusters for LEU Building side chain clusters for LYS Building side chain clusters for MET Building side chain clusters for PHE Building side chain clusters for PRO Building side chain clusters for SER Building side chain clusters for THR Building side chain clusters for TRP Building side chain clusters for TYR Building side chain clusters for VAL Setting sidechain library. Sidechain library: Name : /Users/mdepristo/research/rapper-dist/rappermc/data/scl-B30-occ1.0-rmsd0.4-chi60.pdb Conformer library? : 1 Propensity mode : conformer-propensities Propensities enabled? : 1 Propensity state size : 40 Ignore zero-propensity rotamers? : 0 Conformer summary: ALA has 1 conformers and 0 clusters with total propensity 0.00 [alpha-helix] ARG has 652 conformers and 636 clusters with total propensity 0.00 [alpha-helix] ASN has 77 conformers and 41 clusters with total propensity 0.00 [alpha-helix] ASP has 51 conformers and 29 clusters with total propensity 0.00 [alpha-helix] CYS has 6 conformers and 1 clusters with total propensity 0.00 [alpha-helix] GLN has 219 conformers and 154 clusters with total propensity 0.00 [alpha-helix] GLU has 187 conformers and 140 clusters with total propensity 0.00 [alpha-helix] GLY has 0 conformers and 0 clusters with total propensity 0.00 [alpha-helix] HIS has 105 conformers and 104 clusters with total propensity 0.00 [alpha-helix] ILE has 30 conformers and 19 clusters with total propensity 0.00 [alpha-helix] LEU has 70 conformers and 48 clusters with total propensity 0.00 [alpha-helix] LYS has 313 conformers and 210 clusters with total propensity 0.00 [alpha-helix] MET has 145 conformers and 67 clusters with total propensity 0.00 [alpha-helix] PHE has 92 conformers and 113 clusters with total propensity 0.00 [alpha-helix] PRO has 5 conformers and 5 clusters with total propensity 0.00 [alpha-helix] SER has 9 conformers and 1 clusters with total propensity 0.00 [alpha-helix] THR has 9 conformers and 1 clusters with total propensity 0.00 [alpha-helix] TRP has 182 conformers and 327 clusters with total propensity 0.00 [alpha-helix] TYR has 142 conformers and 222 clusters with total propensity 0.00 [alpha-helix] VAL has 13 conformers and 1 clusters with total propensity 0.00 [alpha-helix] Not generating kinemage... Template PDB file name = refine-0-1.pdb Contents of PDB file refine-0-1.pdb: [MODELs] [chains] [residues] [atoms] [HETs] [waters] [USER] [headers] [size Kb] 0 2 209 1275 -56 56 0 1 209 Generating CA trace for 1 total targets Generating CA trace for target 1 of 1 Calculating atomic scattering factors from file /Users/mdepristo/research/rapper-dist/rappermc/data/atomsf.lib H with atomic weight 1 and 1 electrons H-1 with atomic weight 1 and 2 electrons He with atomic weight 2 and 2 electrons Li with atomic weight 3 and 3 electrons Li+1 with atomic weight 3 and 3 electrons Be with atomic weight 4 and 4 electrons Be+2 with atomic weight 4 and 2 electrons B with atomic weight 5 and 5 electrons C with atomic weight 6 and 6 electrons Cv with atomic weight 6 and 6 electrons N with atomic weight 7 and 7 electrons O with atomic weight 8 and 8 electrons O-1 with atomic weight 8 and 9 electrons F with atomic weight 9 and 9 electrons F-1 with atomic weight 9 and 10 electrons Ne with atomic weight 10 and 10 electrons Na with atomic weight 11 and 11 electrons Na+1 with atomic weight 11 and 10 electrons Mg with atomic weight 12 and 12 electrons Mg+2 with atomic weight 12 and 10 electrons Al with atomic weight 13 and 13 electrons Al+3 with atomic weight 13 and 10 electrons Si with atomic weight 14 and 14 electrons Siv with atomic weight 14 and 14 electrons Si+4 with atomic weight 14 and 10 electrons P with atomic weight 15 and 15 electrons S with atomic weight 16 and 16 electrons Cl with atomic weight 17 and 17 electrons Cl-1 with atomic weight 17 and 18 electrons Ar with atomic weight 18 and 18 electrons K with atomic weight 19 and 19 electrons K+1 with atomic weight 19 and 18 electrons Ca with atomic weight 20 and 20 electrons Ca+2 with atomic weight 20 and 18 electrons Sc with atomic weight 21 and 21 electrons Sc+3 with atomic weight 21 and 18 electrons Ti with atomic weight 22 and 22 electrons Ti+2 with atomic weight 22 and 20 electrons Ti+3 with atomic weight 22 and 19 electrons Ti+4 with atomic weight 22 and 18 electrons V with atomic weight 23 and 23 electrons V+2 with atomic weight 23 and 21 electrons V+3 with atomic weight 23 and 19 electrons V+5 with atomic weight 23 and 18 electrons Cr with atomic weight 24 and 24 electrons Cr+2 with atomic weight 24 and 22 electrons Cr+3 with atomic weight 24 and 21 electrons Mn with atomic weight 25 and 25 electrons Mn+2 with atomic weight 25 and 23 electrons Mn+3 with atomic weight 25 and 22 electrons Mn+4 with atomic weight 25 and 21 electrons Fe with atomic weight 26 and 26 electrons Fe+2 with atomic weight 26 and 24 electrons Fe+3 with atomic weight 26 and 23 electrons Co with atomic weight 27 and 27 electrons Co+2 with atomic weight 27 and 25 electrons Co+3 with atomic weight 27 and 24 electrons Ni with atomic weight 28 and 28 electrons Ni+2 with atomic weight 28 and 26 electrons Ni+3 with atomic weight 28 and 25 electrons Cu with atomic weight 29 and 29 electrons Cu+1 with atomic weight 29 and 28 electrons Cu+2 with atomic weight 29 and 27 electrons Zn with atomic weight 30 and 30 electrons Zn+2 with atomic weight 30 and 28 electrons Ga with atomic weight 31 and 31 electrons Ga+3 with atomic weight 31 and 28 electrons Ge with atomic weight 32 and 32 electrons Ge+4 with atomic weight 32 and 28 electrons As with atomic weight 33 and 33 electrons Se with atomic weight 34 and 34 electrons Br with atomic weight 35 and 35 electrons Br-1 with atomic weight 35 and 36 electrons Kr with atomic weight 36 and 36 electrons Rb with atomic weight 37 and 37 electrons Rb+1 with atomic weight 37 and 36 electrons Sr with atomic weight 38 and 38 electrons Sr+2 with atomic weight 38 and 36 electrons Y with atomic weight 39 and 39 electrons Y+3 with atomic weight 39 and 36 electrons Zr with atomic weight 40 and 40 electrons Zr+4 with atomic weight 40 and 36 electrons Nb with atomic weight 41 and 41 electrons Nb+3 with atomic weight 41 and 38 electrons Nb+5 with atomic weight 41 and 36 electrons Mo with atomic weight 42 and 42 electrons Mo+3 with atomic weight 42 and 39 electrons Mo+5 with atomic weight 42 and 37 electrons Mo+6 with atomic weight 42 and 36 electrons Tc with atomic weight 43 and 43 electrons Ru with atomic weight 44 and 44 electrons Ru+3 with atomic weight 44 and 41 electrons Ru+4 with atomic weight 44 and 40 electrons Rh with atomic weight 45 and 45 electrons Rh+3 with atomic weight 45 and 42 electrons Rh+4 with atomic weight 45 and 41 electrons Pd with atomic weight 46 and 46 electrons Pd+2 with atomic weight 46 and 44 electrons Pd+4 with atomic weight 46 and 42 electrons Ag with atomic weight 47 and 47 electrons Ag+1 with atomic weight 47 and 46 electrons Ag+2 with atomic weight 47 and 45 electrons Cd with atomic weight 48 and 48 electrons Cd+2 with atomic weight 48 and 46 electrons In with atomic weight 49 and 49 electrons In+3 with atomic weight 49 and 46 electrons Sn with atomic weight 50 and 50 electrons Sn+2 with atomic weight 50 and 48 electrons Sn+4 with atomic weight 50 and 46 electrons Sb with atomic weight 51 and 51 electrons Sb+3 with atomic weight 51 and 48 electrons Sb+5 with atomic weight 51 and 46 electrons Te with atomic weight 52 and 52 electrons I with atomic weight 53 and 53 electrons I-1 with atomic weight 53 and 54 electrons Xe with atomic weight 54 and 54 electrons Cs with atomic weight 55 and 55 electrons Cs+1 with atomic weight 55 and 54 electrons Ba with atomic weight 56 and 56 electrons Ba+2 with atomic weight 56 and 54 electrons La with atomic weight 57 and 57 electrons La+3 with atomic weight 57 and 54 electrons Ce with atomic weight 58 and 58 electrons Ce+3 with atomic weight 58 and 55 electrons Ce+4 with atomic weight 58 and 54 electrons Pr with atomic weight 59 and 59 electrons Pr+3 with atomic weight 59 and 56 electrons Pr+4 with atomic weight 59 and 55 electrons Nd with atomic weight 60 and 60 electrons Nd+3 with atomic weight 60 and 57 electrons Pm with atomic weight 61 and 61 electrons Pm+3 with atomic weight 61 and 58 electrons Sm with atomic weight 62 and 62 electrons Sm+3 with atomic weight 62 and 58 electrons Eu with atomic weight 63 and 63 electrons Eu+2 with atomic weight 63 and 61 electrons Eu+3 with atomic weight 63 and 60 electrons Gd with atomic weight 64 and 64 electrons Gd+3 with atomic weight 64 and 61 electrons Tb with atomic weight 65 and 65 electrons Tb+3 with atomic weight 65 and 62 electrons Dy with atomic weight 66 and 66 electrons Dy+3 with atomic weight 66 and 63 electrons Ho with atomic weight 67 and 67 electrons Ho+3 with atomic weight 67 and 64 electrons Er with atomic weight 68 and 68 electrons Er+3 with atomic weight 68 and 65 electrons Tm with atomic weight 69 and 69 electrons Tm+3 with atomic weight 69 and 66 electrons Yb with atomic weight 70 and 70 electrons Yb+2 with atomic weight 70 and 68 electrons Yb+3 with atomic weight 70 and 67 electrons Lu with atomic weight 71 and 71 electrons Lu+3 with atomic weight 71 and 68 electrons Hf with atomic weight 72 and 72 electrons Hf+4 with atomic weight 72 and 68 electrons Ta with atomic weight 73 and 73 electrons Ta+5 with atomic weight 73 and 68 electrons W with atomic weight 74 and 74 electrons W+6 with atomic weight 74 and 68 electrons Re with atomic weight 75 and 75 electrons Os with atomic weight 76 and 76 electrons Os+4 with atomic weight 76 and 72 electrons Ir with atomic weight 77 and 77 electrons Ir+3 with atomic weight 77 and 74 electrons Ir+4 with atomic weight 77 and 73 electrons Pt with atomic weight 78 and 78 electrons Pt+2 with atomic weight 78 and 76 electrons Pt+4 with atomic weight 78 and 74 electrons Au with atomic weight 79 and 79 electrons Au+1 with atomic weight 79 and 78 electrons Au+3 with atomic weight 79 and 76 electrons Hg with atomic weight 80 and 80 electrons Hg+1 with atomic weight 80 and 79 electrons Hg+2 with atomic weight 80 and 78 electrons Tl with atomic weight 81 and 81 electrons Tl+1 with atomic weight 81 and 80 electrons Tl+3 with atomic weight 81 and 78 electrons Pb with atomic weight 82 and 82 electrons Pb+2 with atomic weight 82 and 80 electrons Pb+4 with atomic weight 82 and 78 electrons Bi with atomic weight 83 and 83 electrons Bi+3 with atomic weight 83 and 80 electrons Bi+5 with atomic weight 83 and 78 electrons Po with atomic weight 84 and 84 electrons At with atomic weight 85 and 85 electrons Rn with atomic weight 86 and 86 electrons Fr with atomic weight 87 and 87 electrons Ra with atomic weight 88 and 88 electrons Ra+2 with atomic weight 88 and 86 electrons Ac with atomic weight 89 and 89 electrons Ac+3 with atomic weight 89 and 86 electrons Th with atomic weight 90 and 90 electrons Th+4 with atomic weight 90 and 86 electrons Pa with atomic weight 91 and 91 electrons U with atomic weight 92 and 92 electrons U+3 with atomic weight 92 and 89 electrons U+4 with atomic weight 92 and 88 electrons U+6 with atomic weight 92 and 86 electrons Np with atomic weight 93 and 93 electrons Np+3 with atomic weight 93 and 90 electrons Np+4 with atomic weight 93 and 89 electrons Np+6 with atomic weight 93 and 87 electrons Pu with atomic weight 94 and 94 electrons Pu+3 with atomic weight 94 and 91 electrons Pu+4 with atomic weight 94 and 90 electrons Pu+6 with atomic weight 94 and 88 electrons Am with atomic weight 95 and 95 electrons Cm with atomic weight 96 and 96 electrons Bk with atomic weight 97 and 97 electrons Cf with atomic weight 98 and 98 electrons H with atomic weight 1 and 1 electrons C with atomic weight 6 and 6 electrons N with atomic weight 7 and 7 electrons O with atomic weight 8 and 8 electrons S with atomic weight 16 and 16 electrons Ano with atomic weight 1 and 1 electrons -------------------- Reading CNS map -------------------- Read HEADER line: Read HEADER line: 18 !NTITLE Read HEADER line: REMARKS FILENAME="refine-0-2.map" Read HEADER line: REMARKS (2 m|Fo| - 1 D|Fc|)e^(i phi_calc) cross-val. sigmaa omit map r= 0.2718 free_r= 0.3155 Read HEADER line: REMARKS reflections with |Fobs|/sigma_F < 0.0 rejected Read HEADER line: REMARKS reflections with |Fobs| > 10000 * rms(Fobs) rejected Read HEADER line: REMARKS theoretical total number of refl. in resol. range: 10271 ( 100.0 % ) Read HEADER line: REMARKS number of unobserved reflections (no entry or |F|=0): 736 ( 7.2 % ) Read HEADER line: REMARKS number of reflections rejected: 0 ( 0.0 % ) Read HEADER line: REMARKS total number of reflections used: 9535 ( 92.8 % ) Read HEADER line: REMARKS number of reflections in working set: 8576 ( 83.5 % ) Read HEADER line: REMARKS number of reflections in test set: 959 ( 9.3 % ) Read HEADER line: REMARKS bulk solvent: density level= 0.391986 e/A^3, B-factor= 69.3858 A^2 Read HEADER line: REMARKS B-correction resolution: 6.0 - 2.30 Read HEADER line: REMARKS initial B-factor correction applied to fobs : Read HEADER line: REMARKS B11= 0.674156 B22= 0.674156 B33= -1.34831 Read HEADER line: REMARKS B12= 0 B13= 0 B23= 0 Read HEADER line: REMARKS B-factor correction applied to coordinate array B: 1.152 Read HEADER line: REMARKS DATE:15-Sep-2005 09:36:07 created by user: mdepristo Read HEADER line: REMARKS VERSION:1.1 Read x, y, z extents: x (n, min, max) = (96 -65 25) y (n, min, max) = (96 -15 66) z (n, min, max) = (144 -50 45) ns = <96.000, 96.000, 144.000> mins = <-65.000, -15.000, -50.000> maxs = <25.000, 66.000, 45.000> extents = <91.000, 82.000, 96.000> Read cell dimension : <55.020, 55.020, 77.160> Read cell angles : <90.000, 90.000, 90.000> Read map mean 0.000 and standard deviation 1.000 -------------------- Done reading CNS map -------------------- Mean of electron density = 0.000000 Standard deviation of electron density = 1.000000 - 3D grid - dimensions 96 x, 96 y, 144 z - mins -65 x, -15 y, -50 z - maxs 25 x, 66 y, 45 z - origin <0.000, 0.000, 0.000> - default value 0.000000 - outside reference Gets repeating grid values - outside value -inf - dimensions <55.020, 55.020, 77.160> - steps <0.573, 0.573, 0.536> - angles 90.00 90.00 90.00 - basis 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 - ijk -> xyz 0.573125 0.000000 0.000000 0.000000 0.573125 0.000000 0.000000 0.000000 0.535833 - xyz -> ijk 1.744820 -0.000000 -0.000000 0.000000 1.744820 -0.000000 0.000000 0.000000 1.866252 Computing quality of fit... Quality of fit for [A 1 :ALA] is 0.58 Quality of fit for [A 2 :PRO] is 0.72 Quality of fit for [A 3 :VAL] is 0.81 Quality of fit for [A 4 :ARG] is 0.87 Quality of fit for [A 5 :SER] is 0.87 Quality of fit for [A 6 :LEU] is 0.91 Quality of fit for [A 7 :ASN] is 0.86 Quality of fit for [A 8 :CYS] is 0.82 Quality of fit for [A 9 :THR] is 0.94 Quality of fit for [A 10 :LEU] is 0.94 Quality of fit for [A 11 :ARG] is 0.87 Quality of fit for [A 12 :ASP] is 0.88 Quality of fit for [A 13 :SER] is 0.94 Quality of fit for [A 14 :GLN] is 0.83 Quality of fit for [A 15 :GLN] is 0.73 Quality of fit for [A 16 :LYS] is 0.92 Quality of fit for [A 17 :SER] is 0.97 Quality of fit for [A 18 :LEU] is 0.95 Quality of fit for [A 19 :VAL] is 0.95 Quality of fit for [A 20 :MET] is 0.91 Quality of fit for [A 21 :SER] is 0.79 Quality of fit for [A 22 :GLY] is 0.79 Quality of fit for [A 23 :PRO] is 0.89 Quality of fit for [A 24 :TYR] is 0.85 Quality of fit for [A 25 :GLU] is 0.88 Quality of fit for [A 26 :LEU] is 0.94 Quality of fit for [A 27 :LYS] is 0.87 Quality of fit for [A 28 :ALA] is 0.95 Quality of fit for [A 29 :LEU] is 0.94 Quality of fit for [A 30 :HIS] is 0.93 Quality of fit for [A 31 :LEU] is 0.86 Quality of fit for [A 32 :GLN] is 0.58 Quality of fit for [A 33 :GLY] is 0.73 Quality of fit for [A 34 :GLN] is 0.54 Quality of fit for [A 35 :ASP] is 0.64 Quality of fit for [A 36 :MET] is 0.86 Quality of fit for [A 37 :GLU] is 0.67 Quality of fit for [A 38 :GLN] is 0.85 Quality of fit for [A 39 :GLN] is 0.94 Quality of fit for [A 40 :VAL] is 0.92 Quality of fit for [A 41 :VAL] is 0.90 Quality of fit for [A 42 :PHE] is 0.94 Quality of fit for [A 43 :SER] is 0.86 Quality of fit for [A 44 :MET] is 0.73 Quality of fit for [A 45 :SER] is 0.91 Quality of fit for [A 46 :PHE] is 0.70 Quality of fit for [A 47 :VAL] is 0.91 Quality of fit for [A 48 :GLN] is 0.76 Quality of fit for [A 49 :GLY] is 0.80 Quality of fit for [A 50 :GLU] is 0.67 Quality of fit for [A 51 :GLU] is 0.64 Quality of fit for [A 52 :SER] is 0.65 Quality of fit for [A 53 :ASN] is 0.67 Quality of fit for [A 54 :ASP] is 0.70 Quality of fit for [A 55 :LYS] is 0.84 Quality of fit for [A 56 :ILE] is 0.93 Quality of fit for [A 57 :PRO] is 0.94 Quality of fit for [A 58 :VAL] is 0.96 Quality of fit for [A 59 :ALA] is 0.80 Quality of fit for [A 60 :LEU] is 0.82 Quality of fit for [A 61 :GLY] is 0.87 Quality of fit for [A 62 :LEU] is 0.88 Quality of fit for [A 63 :LYS] is 0.74 Quality of fit for [A 64 :GLU] is 0.77 Quality of fit for [A 65 :LYS] is 0.82 Quality of fit for [A 66 :ASN] is 0.72 Quality of fit for [A 67 :LEU] is 0.92 Quality of fit for [A 68 :TYR] is 0.88 Quality of fit for [A 69 :LEU] is 0.87 Quality of fit for [A 70 :SER] is 0.93 Quality of fit for [A 71 :CYS] is 0.88 Quality of fit for [A 72 :VAL] is 0.92 Quality of fit for [A 73 :LEU] is 0.84 Quality of fit for [A 74 :LYS] is 0.71 Quality of fit for [A 75 :ASP] is 0.43 Quality of fit for [A 76 :ASP] is 0.62 Quality of fit for [A 77 :LYS] is 0.78 Quality of fit for [A 78 :PRO] is 0.93 Quality of fit for [A 79 :THR] is 0.94 Quality of fit for [A 80 :LEU] is 0.95 Quality of fit for [A 81 :GLN] is 0.81 Quality of fit for [A 82 :LEU] is 0.87 Quality of fit for [A 83 :GLU] is 0.73 Quality of fit for [A 84 :SER] is 0.82 Quality of fit for [A 85 :VAL] is 0.89 Quality of fit for [A 86 :ASP] is 0.86 Quality of fit for [A 87 :PRO] is 0.86 Quality of fit for [A 88 :LYS] is 0.70 Quality of fit for [A 89 :ASN] is 0.80 Quality of fit for [A 90 :TYR] is 0.90 Quality of fit for [A 91 :PRO] is 0.88 Quality of fit for [A 92 :LYS] is 0.84 Quality of fit for [A 93 :LYS] is 0.81 Quality of fit for [A 94 :LYS] is 0.75 Quality of fit for [A 95 :MET] is 0.93 Quality of fit for [A 96 :GLU] is 0.89 Quality of fit for [A 97 :LYS] is 0.81 Quality of fit for [A 98 :ARG] is 0.79 Quality of fit for [A 99 :PHE] is 0.94 Quality of fit for [A 100 :VAL] is 0.91 Quality of fit for [A 101 :PHE] is 0.92 Quality of fit for [A 102 :ASN] is 0.75 Quality of fit for [A 103 :LYS] is 0.94 Quality of fit for [A 104 :ILE] is 0.90 Quality of fit for [A 105 :GLU] is 0.79 Quality of fit for [A 106 :ILE] is 0.70 Quality of fit for [A 107 :ASN] is 0.61 Quality of fit for [A 108 :ASN] is 0.67 Quality of fit for [A 109 :LYS] is 0.78 Quality of fit for [A 110 :LEU] is 0.92 Quality of fit for [A 111 :GLU] is 0.93 Quality of fit for [A 112 :PHE] is 0.92 Quality of fit for [A 113 :GLU] is 0.78 Quality of fit for [A 114 :SER] is 0.95 Quality of fit for [A 115 :ALA] is 0.90 Quality of fit for [A 116 :GLN] is 0.87 Quality of fit for [A 117 :PHE] is 0.94 Quality of fit for [A 118 :PRO] is 0.94 Quality of fit for [A 119 :ASN] is 0.64 Quality of fit for [A 120 :TRP] is 0.94 Quality of fit for [A 121 :TYR] is 0.80 Quality of fit for [A 122 :ILE] is 0.94 Quality of fit for [A 123 :SER] is 0.89 Quality of fit for [A 124 :THR] is 0.95 Quality of fit for [A 125 :SER] is 0.92 Quality of fit for [A 126 :GLN] is 0.82 Quality of fit for [A 127 :ALA] is 0.87 Quality of fit for [A 128 :GLU] is 0.76 Quality of fit for [A 129 :ASN] is 0.79 Quality of fit for [A 130 :MET] is 0.85 Quality of fit for [A 131 :PRO] is 0.89 Quality of fit for [A 132 :VAL] is 0.90 Quality of fit for [A 133 :PHE] is 0.72 Quality of fit for [A 134 :LEU] is 0.94 Quality of fit for [A 135 :GLY] is 0.95 Quality of fit for [A 136 :GLY] is 0.88 Quality of fit for [A 137 :THR] is 0.82 Quality of fit for [A 138 :LYS] is 0.68 Quality of fit for [A 139 :GLY] is 0.77 Quality of fit for [A 140 :GLY] is 0.72 Quality of fit for [A 141 :GLN] is 0.64 Quality of fit for [A 142 :ASP] is 0.84 Quality of fit for [A 143 :ILE] is 0.93 Quality of fit for [A 144 :THR] is 0.93 Quality of fit for [A 145 :ASP] is 0.90 Quality of fit for [A 146 :PHE] is 0.90 Quality of fit for [A 147 :THR] is 0.88 Quality of fit for [A 148 :MET] is 0.93 Quality of fit for [A 149 :GLN] is 0.85 Quality of fit for [A 150 :PHE] is 0.62 Quality of fit for [A 151 :VAL] is 0.78 Quality of fit for [A 152 :SER] is 0.69 Quality of fit for [A 153 :SER] is 0.48 [A 1 :ALA] 0.58 0.27 1 0 0 [A 2 :PRO] 0.72 0.56 1 0 0 [A 3 :VAL] 0.81 0.68 0 0 0 [A 4 :ARG] 0.87 0.70 0 0 0 [A 5 :SER] 0.87 0.66 0 0 0 [A 6 :LEU] 0.91 0.65 0 0 0 [A 7 :ASN] 0.86 0.58 0 0 0 [A 8 :CYS] 0.82 0.44 0 0 0 [A 9 :THR] 0.94 0.75 0 0 0 [A 10 :LEU] 0.94 0.73 0 0 0 [A 11 :ARG] 0.87 0.58 0 0 0 [A 12 :ASP] 0.88 0.64 0 0 0 [A 13 :SER] 0.94 0.65 0 0 0 [A 14 :GLN] 0.83 0.55 0 1 0 *** [A 15 :GLN] 0.73 0.40 1 1 0 *** [A 16 :LYS] 0.92 0.72 0 0 0 [A 17 :SER] 0.97 0.71 0 0 0 [A 18 :LEU] 0.95 0.69 0 0 0 [A 19 :VAL] 0.95 0.72 0 0 0 [A 20 :MET] 0.91 0.64 0 1 0 *** [A 21 :SER] 0.79 0.38 1 1 0 *** [A 22 :GLY] 0.79 0.51 1 1 0 *** [A 23 :PRO] 0.89 0.61 0 0 0 [A 24 :TYR] 0.85 0.63 0 0 0 [A 25 :GLU] 0.88 0.71 0 0 0 [A 26 :LEU] 0.94 0.71 0 0 0 [A 27 :LYS] 0.87 0.64 0 0 0 [A 28 :ALA] 0.95 0.62 0 0 0 [A 29 :LEU] 0.94 0.65 0 0 0 [A 30 :HIS] 0.93 0.75 0 0 0 [A 31 :LEU] 0.86 0.55 0 1 0 *** [A 32 :GLN] 0.58 0.31 1 1 0 *** [A 33 :GLY] 0.73 0.35 1 1 0 *** [A 34 :GLN] 0.54 0.39 1 1 0 *** [A 35 :ASP] 0.64 0.42 1 1 0 *** [A 36 :MET] 0.86 0.69 0 1 0 *** [A 37 :GLU] 0.67 0.45 1 1 0 *** [A 38 :GLN] 0.85 0.60 0 0 0 [A 39 :GLN] 0.94 0.69 0 0 0 [A 40 :VAL] 0.92 0.70 0 0 0 [A 41 :VAL] 0.90 0.69 0 0 0 [A 42 :PHE] 0.94 0.75 0 0 0 [A 43 :SER] 0.86 0.52 0 1 0 *** [A 44 :MET] 0.73 0.45 1 1 0 *** [A 45 :SER] 0.91 0.73 0 1 0 *** [A 46 :PHE] 0.70 0.35 1 1 0 *** [A 47 :VAL] 0.91 0.70 0 1 0 *** [A 48 :GLN] 0.76 0.55 1 1 0 *** [A 49 :GLY] 0.80 0.49 0 1 0 *** [A 50 :GLU] 0.67 0.47 1 1 0 *** [A 51 :GLU] 0.64 0.57 1 1 0 *** [A 52 :SER] 0.65 0.40 1 1 0 *** [A 53 :ASN] 0.67 0.51 1 1 0 *** [A 54 :ASP] 0.70 0.49 1 1 0 *** [A 55 :LYS] 0.84 0.73 0 0 0 [A 56 :ILE] 0.93 0.66 0 0 0 [A 57 :PRO] 0.94 0.68 0 0 0 [A 58 :VAL] 0.96 0.74 0 0 0 [A 59 :ALA] 0.80 0.49 0 0 0 [A 60 :LEU] 0.82 0.60 0 0 1 [A 61 :GLY] 0.87 0.46 0 0 0 [A 62 :LEU] 0.88 0.69 0 1 0 *** [A 63 :LYS] 0.74 0.44 1 1 0 *** [A 64 :GLU] 0.77 0.57 1 1 0 *** [A 65 :LYS] 0.82 0.61 0 1 0 *** [A 66 :ASN] 0.72 0.42 1 1 0 *** [A 67 :LEU] 0.92 0.67 0 0 0 [A 68 :TYR] 0.88 0.73 0 0 0 [A 69 :LEU] 0.87 0.64 0 0 0 [A 70 :SER] 0.93 0.67 0 0 0 [A 71 :CYS] 0.88 0.58 0 0 0 [A 72 :VAL] 0.92 0.69 0 0 0 [A 73 :LEU] 0.84 0.57 0 1 0 *** [A 74 :LYS] 0.71 0.41 1 1 0 *** [A 75 :ASP] 0.43 0.18 1 1 0 *** [A 76 :ASP] 0.62 0.43 1 1 0 *** [A 77 :LYS] 0.78 0.48 1 1 0 *** [A 78 :PRO] 0.93 0.68 0 0 0 [A 79 :THR] 0.94 0.70 0 0 0 [A 80 :LEU] 0.95 0.72 0 0 0 [A 81 :GLN] 0.81 0.51 0 0 0 [A 82 :LEU] 0.87 0.62 0 1 0 *** [A 83 :GLU] 0.73 0.44 1 1 0 *** [A 84 :SER] 0.82 0.52 0 0 0 [A 85 :VAL] 0.89 0.71 0 0 0 [A 86 :ASP] 0.86 0.57 0 0 0 [A 87 :PRO] 0.86 0.58 0 1 0 *** [A 88 :LYS] 0.70 0.41 1 1 0 *** [A 89 :ASN] 0.80 0.53 0 0 0 [A 90 :TYR] 0.90 0.72 0 0 0 [A 91 :PRO] 0.88 0.62 0 0 0 [A 92 :LYS] 0.84 0.68 0 0 0 [A 93 :LYS] 0.81 0.60 0 1 0 *** [A 94 :LYS] 0.75 0.52 1 1 0 *** [A 95 :MET] 0.93 0.74 0 0 0 [A 96 :GLU] 0.89 0.66 0 0 0 [A 97 :LYS] 0.81 0.58 0 1 0 *** [A 98 :ARG] 0.79 0.63 1 1 0 *** [A 99 :PHE] 0.94 0.77 0 0 0 [A 100 :VAL] 0.91 0.70 0 0 0 [A 101 :PHE] 0.92 0.73 0 1 0 *** [A 102 :ASN] 0.75 0.43 1 1 0 *** [A 103 :LYS] 0.94 0.75 0 1 0 *** [A 104 :ILE] 0.90 0.55 0 1 0 *** [A 105 :GLU] 0.79 0.60 1 1 0 *** [A 106 :ILE] 0.70 0.52 1 1 0 *** [A 107 :ASN] 0.61 0.43 1 1 0 *** [A 108 :ASN] 0.67 0.46 1 1 0 *** [A 109 :LYS] 0.78 0.58 1 1 0 *** [A 110 :LEU] 0.92 0.70 0 0 0 [A 111 :GLU] 0.93 0.67 0 0 0 [A 112 :PHE] 0.92 0.74 0 1 0 *** [A 113 :GLU] 0.78 0.51 1 1 0 *** [A 114 :SER] 0.95 0.65 0 0 0 [A 115 :ALA] 0.90 0.57 0 0 0 [A 116 :GLN] 0.87 0.68 0 0 0 [A 117 :PHE] 0.94 0.68 0 0 0 [A 118 :PRO] 0.94 0.67 0 1 0 *** [A 119 :ASN] 0.64 0.41 1 1 0 *** [A 120 :TRP] 0.94 0.72 0 0 0 [A 121 :TYR] 0.80 0.53 0 0 0 [A 122 :ILE] 0.94 0.72 0 0 0 [A 123 :SER] 0.89 0.57 0 0 0 [A 124 :THR] 0.95 0.72 0 0 0 [A 125 :SER] 0.92 0.62 0 0 0 [A 126 :GLN] 0.82 0.60 0 0 0 [A 127 :ALA] 0.87 0.56 0 1 0 *** [A 128 :GLU] 0.76 0.48 1 1 0 *** [A 129 :ASN] 0.79 0.58 1 1 0 *** [A 130 :MET] 0.85 0.62 0 0 0 [A 131 :PRO] 0.89 0.65 0 0 0 [A 132 :VAL] 0.90 0.66 0 1 0 *** [A 133 :PHE] 0.72 0.48 1 1 0 *** [A 134 :LEU] 0.94 0.79 0 0 0 [A 135 :GLY] 0.95 0.61 0 0 0 [A 136 :GLY] 0.88 0.51 0 0 0 [A 137 :THR] 0.82 0.62 0 1 0 *** [A 138 :LYS] 0.68 0.67 1 1 0 *** [A 139 :GLY] 0.77 0.33 1 1 0 *** [A 140 :GLY] 0.72 0.49 1 1 0 *** [A 141 :GLN] 0.64 0.38 1 1 0 *** [A 142 :ASP] 0.84 0.61 0 0 0 [A 143 :ILE] 0.93 0.78 0 0 0 [A 144 :THR] 0.93 0.70 0 0 0 [A 145 :ASP] 0.90 0.60 0 0 0 [A 146 :PHE] 0.90 0.73 0 0 0 [A 147 :THR] 0.88 0.59 0 0 0 [A 148 :MET] 0.93 0.74 0 0 0 [A 149 :GLN] 0.85 0.64 0 1 0 *** [A 150 :PHE] 0.62 0.30 1 1 0 *** [A 151 :VAL] 0.78 0.65 1 1 0 *** [A 152 :SER] 0.69 0.44 1 0 0 [A 153 :SER] 0.48 0.45 1 0 0 ----------------------------- Trace information ------------------------------ Chain identifier : 'A' PDB start residue : 149 PDB stop residue : 151 Internal start residue : 148 Internal end residue : 150 Number of residues : 3 Sequence : QFV Chain identifier : 'A' PDB start residue : 137 PDB stop residue : 141 Internal start residue : 136 Internal end residue : 140 Number of residues : 5 Sequence : TKGGQ Chain identifier : 'A' PDB start residue : 132 PDB stop residue : 133 Internal start residue : 131 Internal end residue : 132 Number of residues : 2 Sequence : VF Chain identifier : 'A' PDB start residue : 127 PDB stop residue : 129 Internal start residue : 126 Internal end residue : 128 Number of residues : 3 Sequence : AEN Chain identifier : 'A' PDB start residue : 118 PDB stop residue : 119 Internal start residue : 117 Internal end residue : 118 Number of residues : 2 Sequence : PN Chain identifier : 'A' PDB start residue : 112 PDB stop residue : 113 Internal start residue : 111 Internal end residue : 112 Number of residues : 2 Sequence : FE Chain identifier : 'A' PDB start residue : 101 PDB stop residue : 109 Internal start residue : 100 Internal end residue : 108 Number of residues : 9 Sequence : FNKIEINNK Chain identifier : 'A' PDB start residue : 97 PDB stop residue : 98 Internal start residue : 96 Internal end residue : 97 Number of residues : 2 Sequence : KR Chain identifier : 'A' PDB start residue : 93 PDB stop residue : 94 Internal start residue : 92 Internal end residue : 93 Number of residues : 2 Sequence : KK Chain identifier : 'A' PDB start residue : 87 PDB stop residue : 88 Internal start residue : 86 Internal end residue : 87 Number of residues : 2 Sequence : PK Chain identifier : 'A' PDB start residue : 82 PDB stop residue : 83 Internal start residue : 81 Internal end residue : 82 Number of residues : 2 Sequence : LE Chain identifier : 'A' PDB start residue : 73 PDB stop residue : 77 Internal start residue : 72 Internal end residue : 76 Number of residues : 5 Sequence : LKDDK Chain identifier : 'A' PDB start residue : 62 PDB stop residue : 66 Internal start residue : 61 Internal end residue : 65 Number of residues : 5 Sequence : LKEKN Chain identifier : 'A' PDB start residue : 43 PDB stop residue : 54 Internal start residue : 42 Internal end residue : 53 Number of residues : 12 Sequence : SMSFVQGEESND Chain identifier : 'A' PDB start residue : 31 PDB stop residue : 37 Internal start residue : 30 Internal end residue : 36 Number of residues : 7 Sequence : LQGQDME Chain identifier : 'A' PDB start residue : 20 PDB stop residue : 22 Internal start residue : 19 Internal end residue : 21 Number of residues : 3 Sequence : MSG Chain identifier : 'A' PDB start residue : 14 PDB stop residue : 15 Internal start residue : 13 Internal end residue : 14 Number of residues : 2 Sequence : QQ Applying clashes? : 1 Using atomic positional restraints? : N=0 H=0 CA=1 C=0 O=0 Positional restraint threshold (A) : 2.000000 Level of noise added to CA restraints : 0.000000 Using sidechain centroid restraints? : 0 Sidechain centroid threshold (Angstrom) : 2.000000 Restraints every residues : 1 Restraint propagation depth : 5 Building sidechains? : 1 Sampling restraints? : 0 Require unique structures? : 1 ------------------------------------------------------------------------------ Verifying structure UNKNOWN Structure information for UNKNOWN Radius of gyration = 14.96 (angstroms) Residue #Atoms Phi Psi Omega Tau Chi-1 Chi-2 Chi-3 Chi-4 Propx100 State... ------------ ------ ------- ------- ------- ------- ------- ------- ------- ------- -------- ------- ---------- [A 149 :GLN] 9 -106.18 -126.87 177.54 112.15 -76.10 72.13 -97.04 0.0011 35.48 [Good] [OK rotamer] [A 150 :PHE] 11 -165.23 161.25 178.54 106.09 87.20 114.77 0.0890 54.86 [Good] [OK rotamer] [A 151 :VAL] 7 -144.16 118.95 179.62 110.41 166.42 0.0765 54.04 [Good] [OK rotamer] [A 137 :THR] 7 -139.42 141.09 -179.50 110.07 64.91 0.1228 50.49 [Good] [OK rotamer] [A 138 :LYS] 9 -117.76 158.12 -179.97 112.97 -158.71 -177.78 -68.58 -179.75 0.1435 53.64 [Good] [OK rotamer] [A 139 :GLY] 4 65.34 -5.04 -179.46 112.31 0.1297 55.78 [Good] [OK rotamer] [A 140 :GLY] 4 -65.90 -140.57 179.62 113.98 0.0029 51.82 [Good] [OK rotamer] [A 141 :GLN] 9 -92.95 -19.95 -179.62 110.39 -143.49 172.23 -64.23 0.1999 50.18 [Good] [OK rotamer] [A 132 :VAL] 7 -88.89 111.96 178.47 114.39 -178.66 0.2411 25.81 [Good] [OK rotamer] [A 133 :PHE] 11 -115.17 -171.99 -179.24 112.74 -63.59 -169.32 0.0122 36.20 [Good] [Bad rotamer] [A 127 :ALA] 5 -58.92 179.92 179.90 110.88 0.0178 37.78 [Good] [OK rotamer] [A 128 :GLU] 9 -84.46 -73.16 -179.23 112.84 -64.86 149.63 -165.93 0.0050 46.82 [Good] [Bad rotamer] [A 129 :ASN] 8 -95.87 69.84 178.65 109.32 -153.85 57.69 0.0592 42.66 [Good] [OK rotamer] [A 118 :PRO] 7 -51.31 149.66 -179.69 115.17 15.52 -34.68 0.6276 32.40 [Good] [OK rotamer] [A 119 :ASN] 8 72.95 -4.11 -179.42 111.08 -71.04 1.56 0.0220 29.65 [Good] [OK rotamer] [A 112 :PHE] 11 -117.51 105.34 -179.96 111.68 -56.90 -93.83 0.0362 23.75 [Good] [OK rotamer] [A 113 :GLU] 9 -99.07 139.82 179.84 112.75 -24.18 -94.33 -74.21 0.1201 32.43 [Good] [OK rotamer] [A 101 :PHE] 11 -125.51 159.27 -178.74 109.86 -76.81 -88.65 0.1815 21.74 [Good] [OK rotamer] [A 102 :ASN] 8 -105.99 105.74 178.73 110.38 153.09 34.99 0.0962 26.48 [Good] [OK rotamer] [A 103 :LYS] 9 -80.22 115.30 179.23 103.62 -169.73 178.06 67.64 54.09 0.1028 26.44 [Good] [OK rotamer] [A 104 :ILE] 8 -121.71 123.24 -178.01 108.66 174.52 171.06 0.3033 36.42 [Good] [OK rotamer] [A 105 :GLU] 9 -93.08 109.80 177.71 112.01 -50.31 -162.34 -63.89 0.0780 46.62 [Good] [OK rotamer] [A 106 :ILE] 8 -129.26 120.53 -179.33 112.62 -47.44 -58.81 0.1847 53.45 [Good] [OK rotamer] [A 107 :ASN] 8 60.26 42.47 -179.44 110.77 -77.19 57.24 0.3679 54.75 [Good] [OK rotamer] [A 108 :ASN] 8 71.93 -21.89 -179.91 112.23 -53.67 -49.79 0.0044 49.81 [Good] [OK rotamer] [A 109 :LYS] 9 -76.05 170.87 -179.83 108.85 -105.62 53.86 66.87 -168.64 0.1150 43.00 [Good] [OK rotamer] [A 97 :LYS] 9 -59.69 24.79 178.15 116.10 -92.88 147.42 43.08 57.78 0.0007 35.24 [Good] [OK rotamer] [A 98 :ARG] 11 -114.17 -19.92 178.18 105.36 52.73 164.91 56.06 -176.63 0.0622 34.84 [Good] [OK rotamer] [A 93 :LYS] 9 -67.56 -55.27 179.65 113.53 -39.62 136.05 173.35 -65.25 0.0792 42.72 [Good] [OK rotamer] [A 94 :LYS] 9 -89.64 93.15 179.80 110.94 -179.05 100.31 -78.13 -176.46 0.0430 44.57 [Good] [Bad rotamer] [A 87 :PRO] 7 -80.17 -9.16 -179.72 113.33 35.96 -46.73 0.2746 39.21 [Good] [OK rotamer] [A 88 :LYS] 9 -116.37 15.69 -179.29 109.97 -63.67 -71.73 88.74 175.15 0.1123 48.04 [Good] [OK rotamer] [A 82 :LEU] 8 -120.56 100.53 -179.72 112.49 -140.67 61.89 0.0334 32.99 [Good] [OK rotamer] [A 83 :GLU] 9 -87.93 156.04 -178.81 111.57 -71.36 -45.18 -52.22 0.1820 37.81 [Good] [OK rotamer] [A 73 :LEU] 8 -82.70 136.08 -177.51 109.00 -83.33 170.52 0.2914 38.88 [Good] [OK rotamer] [A 74 :LYS] 9 -169.26 126.66 -178.41 111.95 -167.07 173.58 -79.99 71.62 0.0132 50.28 [Good] [Bad rotamer] [A 75 :ASP] 8 74.57 17.02 -179.57 110.02 -61.59 -167.65 0.0304 58.63 [Good] [Bad rotamer] [A 76 :ASP] 8 72.47 23.44 179.92 111.88 -44.94 -51.12 0.0678 56.57 [Good] [OK rotamer] [A 77 :LYS] 9 -155.32 145.46 179.88 111.35 -72.33 -64.49 168.59 56.64 0.0563 45.49 [Good] [OK rotamer] [A 62 :LEU] 8 -57.03 151.27 -178.99 117.61 -41.48 -174.37 0.1708 31.92 [Good] [OK rotamer] [A 63 :LYS] 9 -49.33 -77.04 -178.81 109.51 47.77 173.84 -177.61 173.98 0.0014 40.22 [Good] [OK rotamer] [A 64 :GLU] 9 -100.08 61.25 -179.74 111.43 -126.20 90.48 -47.68 0.0092 46.47 [Good] [OK rotamer] [A 65 :LYS] 9 -151.62 154.94 178.26 109.00 -68.08 -119.95 165.18 -148.49 0.0949 39.74 [Good] [OK rotamer] [A 66 :ASN] 8 -97.58 37.13 -178.93 105.28 -113.39 166.54 0.0985 39.86 [Good] [OK rotamer] [A 43 :SER] 6 -130.94 71.31 -178.19 112.55 -160.75 0.0224 29.05 [Good] [OK rotamer] [A 44 :MET] 8 -55.59 120.39 -179.23 111.59 24.82 -69.21 -89.40 0.0814 38.61 [Good] [Bad rotamer] [A 45 :SER] 6 -124.06 143.61 -178.62 115.84 71.73 0.0812 34.31 [Good] [OK rotamer] [A 46 :PHE] 11 -70.14 100.49 -178.98 113.27 164.24 61.41 0.0299 48.74 [Good] [OK rotamer] [A 47 :VAL] 7 -98.90 171.02 -178.79 110.03 -169.72 0.0556 39.40 [Good] [OK rotamer] [A 48 :GLN] 9 -97.74 147.02 -179.86 111.33 -50.66 -171.20 -53.16 0.1603 50.38 [Good] [OK rotamer] [A 49 :GLY] 4 161.23 -168.75 -179.60 109.96 0.0334 48.61 [Good] [OK rotamer] [A 50 :GLU] 9 -65.89 87.03 179.75 110.19 -33.12 -156.01 -149.35 0.0052 56.77 [Good] [Bad rotamer] [A 51 :GLU] 9 -71.42 166.79 179.96 110.46 -167.61 171.67 -53.87 0.1531 55.26 [Good] [OK rotamer] [A 52 :SER] 6 -177.35 156.55 -179.74 112.42 -172.60 0.0654 52.24 [Good] [OK rotamer] [A 53 :ASN] 8 -64.41 -12.89 178.07 110.57 -64.46 179.60 0.1730 52.38 [Good] [OK rotamer] [A 54 :ASP] 8 -104.23 -66.24 178.92 111.10 -73.58 74.48 0.0063 50.44 [Good] [OK rotamer] [A 31 :LEU] 8 -90.04 112.80 179.24 109.37 -139.62 -161.81 0.1018 46.29 [Good] [OK rotamer] [A 32 :GLN] 9 -130.48 -160.11 -179.38 113.66 -19.43 -70.09 2.04 0.0027 54.60 [Good] [OK rotamer] [A 33 :GLY] 4 68.62 -136.85 177.03 110.54 0.0759 56.58 [Good] [OK rotamer] [A 34 :GLN] 9 -106.85 8.45 179.30 109.81 57.61 -163.86 73.14 0.2522 62.07 [Good] [OK rotamer] [A 35 :ASP] 8 -87.90 6.13 178.80 109.21 -90.38 53.95 0.4115 61.04 [Good] [OK rotamer] [A 36 :MET] 8 -67.90 -4.63 178.52 111.48 -87.28 -162.33 101.45 0.2731 57.68 [Good] [OK rotamer] [A 37 :GLU] 9 -64.71 -32.62 -179.33 106.97 -45.08 -99.29 49.58 0.5058 54.58 [Good] [OK rotamer] [A 20 :MET] 8 -84.43 95.94 179.58 111.55 -112.58 -166.08 -59.91 0.0793 40.02 [Good] [OK rotamer] [A 21 :SER] 6 -63.49 -58.90 -179.75 111.63 68.81 0.0146 44.00 [Good] [OK rotamer] [A 22 :GLY] 4 -115.63 -164.85 -179.74 112.16 0.0401 42.94 [Good] [OK rotamer] [A 14 :GLN] 9 -94.37 6.86 -177.55 109.46 -64.65 -69.57 49.55 0.3143 31.91 [Good] [OK rotamer] [A 15 :GLN] 9 44.80 57.82 177.25 107.30 59.41 92.13 27.94 0.0724 32.06 [Good] [OK rotamer] Setting up trace restraints Bounding coordinates for global box: x min = -30.643 max = 7.235 y min = -1.677 max = 31.099 z min = -22.962 max = 17.100 box margin = 10.000 A box volume = 183463.543 A^3 N space grid vertices = 183464 maximum space grid vertices = 10000 reducing bins / angstrom to 0.379155 revised space grid vertices = 10000 Adding 668 atoms to space grid 0.0% complete 9.9% complete 19.8% complete 29.6% complete 39.5% complete 49.4% complete 59.3% complete 69.2% complete 79.0% complete 88.9% complete 98.8% complete Space grid construction runtime: 0.200000 (sec) Adding out of reach restraints.. Adding distance restraint at residue [A 152 :SER]: [A 152 :SER]: CA / [A 152 :SER]: CA within [0.0, 0.5] Adding distance restraint at residue [A 151 :VAL]: [A 151 :VAL]: CA / [A 152 :SER]: CA within [0.0, 4.3] Adding distance restraint at residue [A 150 :PHE]: [A 150 :PHE]: CA / [A 152 :SER]: CA within [0.0, 8.1] Adding distance restraint at residue [A 149 :GLN]: [A 149 :GLN]: CA / [A 152 :SER]: CA within [0.0, 11.9] Adding electron-density restraint at residue [A 149 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 150 :PHE]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 151 :VAL]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 149 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 150 :PHE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 151 :VAL]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 149 :GLN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 150 :PHE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 151 :VAL]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 142 :ASP]: [A 142 :ASP]: CA / [A 142 :ASP]: CA within [0.0, 0.5] Adding distance restraint at residue [A 141 :GLN]: [A 141 :GLN]: CA / [A 142 :ASP]: CA within [0.0, 4.3] Adding distance restraint at residue [A 140 :GLY]: [A 140 :GLY]: CA / [A 142 :ASP]: CA within [0.0, 8.1] Adding distance restraint at residue [A 139 :GLY]: [A 139 :GLY]: CA / [A 142 :ASP]: CA within [0.0, 11.9] Adding distance restraint at residue [A 138 :LYS]: [A 138 :LYS]: CA / [A 142 :ASP]: CA within [0.0, 15.7] Adding distance restraint at residue [A 137 :THR]: [A 137 :THR]: CA / [A 142 :ASP]: CA within [0.0, 19.5] Adding electron-density restraint at residue [A 137 :THR]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 138 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 139 :GLY]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 140 :GLY]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 141 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 137 :THR]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 138 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 139 :GLY]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 140 :GLY]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 141 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 137 :THR]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 138 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 139 :GLY]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 140 :GLY]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 141 :GLN]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 134 :LEU]: [A 134 :LEU]: CA / [A 134 :LEU]: CA within [0.0, 0.5] Adding distance restraint at residue [A 133 :PHE]: [A 133 :PHE]: CA / [A 134 :LEU]: CA within [0.0, 4.3] Adding distance restraint at residue [A 132 :VAL]: [A 132 :VAL]: CA / [A 134 :LEU]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 132 :VAL]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 133 :PHE]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 132 :VAL]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 133 :PHE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 132 :VAL]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 133 :PHE]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 130 :MET]: [A 130 :MET]: CA / [A 130 :MET]: CA within [0.0, 0.5] Adding distance restraint at residue [A 129 :ASN]: [A 129 :ASN]: CA / [A 130 :MET]: CA within [0.0, 4.3] Adding distance restraint at residue [A 128 :GLU]: [A 128 :GLU]: CA / [A 130 :MET]: CA within [0.0, 8.1] Adding distance restraint at residue [A 127 :ALA]: [A 127 :ALA]: CA / [A 130 :MET]: CA within [0.0, 11.9] Adding electron-density restraint at residue [A 127 :ALA]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 128 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 129 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 127 :ALA]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 128 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 129 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 127 :ALA]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 128 :GLU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 129 :ASN]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 120 :TRP]: [A 120 :TRP]: CA / [A 120 :TRP]: CA within [0.0, 0.5] Adding distance restraint at residue [A 119 :ASN]: [A 119 :ASN]: CA / [A 120 :TRP]: CA within [0.0, 4.3] Adding distance restraint at residue [A 118 :PRO]: [A 118 :PRO]: CA / [A 120 :TRP]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 118 :PRO]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 119 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 118 :PRO]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 119 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 118 :PRO]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 119 :ASN]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 114 :SER]: [A 114 :SER]: CA / [A 114 :SER]: CA within [0.0, 0.5] Adding distance restraint at residue [A 113 :GLU]: [A 113 :GLU]: CA / [A 114 :SER]: CA within [0.0, 4.3] Adding distance restraint at residue [A 112 :PHE]: [A 112 :PHE]: CA / [A 114 :SER]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 112 :PHE]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 113 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 112 :PHE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 113 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 112 :PHE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 113 :GLU]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 110 :LEU]: [A 110 :LEU]: CA / [A 110 :LEU]: CA within [0.0, 0.5] Adding distance restraint at residue [A 109 :LYS]: [A 109 :LYS]: CA / [A 110 :LEU]: CA within [0.0, 4.3] Adding distance restraint at residue [A 108 :ASN]: [A 108 :ASN]: CA / [A 110 :LEU]: CA within [0.0, 8.1] Adding distance restraint at residue [A 107 :ASN]: [A 107 :ASN]: CA / [A 110 :LEU]: CA within [0.0, 11.9] Adding distance restraint at residue [A 106 :ILE]: [A 106 :ILE]: CA / [A 110 :LEU]: CA within [0.0, 15.7] Adding distance restraint at residue [A 105 :GLU]: [A 105 :GLU]: CA / [A 110 :LEU]: CA within [0.0, 19.5] Adding distance restraint at residue [A 104 :ILE]: [A 104 :ILE]: CA / [A 110 :LEU]: CA within [0.0, 23.3] Adding distance restraint at residue [A 103 :LYS]: [A 103 :LYS]: CA / [A 110 :LEU]: CA within [0.0, 27.1] Adding distance restraint at residue [A 102 :ASN]: [A 102 :ASN]: CA / [A 110 :LEU]: CA within [0.0, 30.9] Adding distance restraint at residue [A 101 :PHE]: [A 101 :PHE]: CA / [A 110 :LEU]: CA within [0.0, 34.7] Adding electron-density restraint at residue [A 101 :PHE]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 102 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 103 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 104 :ILE]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 105 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 106 :ILE]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 107 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 108 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 109 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 101 :PHE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 102 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 103 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 104 :ILE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 105 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 106 :ILE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 107 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 108 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 109 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 101 :PHE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 102 :ASN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 103 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 104 :ILE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 105 :GLU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 106 :ILE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 107 :ASN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 108 :ASN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 109 :LYS]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 99 :PHE]: [A 99 :PHE]: CA / [A 99 :PHE]: CA within [0.0, 0.5] Adding distance restraint at residue [A 98 :ARG]: [A 98 :ARG]: CA / [A 99 :PHE]: CA within [0.0, 4.3] Adding distance restraint at residue [A 97 :LYS]: [A 97 :LYS]: CA / [A 99 :PHE]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 97 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 98 :ARG]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 97 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 98 :ARG]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 97 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 98 :ARG]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 95 :MET]: [A 95 :MET]: CA / [A 95 :MET]: CA within [0.0, 0.5] Adding distance restraint at residue [A 94 :LYS]: [A 94 :LYS]: CA / [A 95 :MET]: CA within [0.0, 4.3] Adding distance restraint at residue [A 93 :LYS]: [A 93 :LYS]: CA / [A 95 :MET]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 93 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 94 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 93 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 94 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 93 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 94 :LYS]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 89 :ASN]: [A 89 :ASN]: CA / [A 89 :ASN]: CA within [0.0, 0.5] Adding distance restraint at residue [A 88 :LYS]: [A 88 :LYS]: CA / [A 89 :ASN]: CA within [0.0, 4.3] Adding distance restraint at residue [A 87 :PRO]: [A 87 :PRO]: CA / [A 89 :ASN]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 87 :PRO]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 88 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 87 :PRO]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 88 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 87 :PRO]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 88 :LYS]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 84 :SER]: [A 84 :SER]: CA / [A 84 :SER]: CA within [0.0, 0.5] Adding distance restraint at residue [A 83 :GLU]: [A 83 :GLU]: CA / [A 84 :SER]: CA within [0.0, 4.3] Adding distance restraint at residue [A 82 :LEU]: [A 82 :LEU]: CA / [A 84 :SER]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 82 :LEU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 83 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 82 :LEU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 83 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 82 :LEU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 83 :GLU]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 78 :PRO]: [A 78 :PRO]: CA / [A 78 :PRO]: CA within [0.0, 0.5] Adding distance restraint at residue [A 77 :LYS]: [A 77 :LYS]: CA / [A 78 :PRO]: CA within [0.0, 4.3] Adding distance restraint at residue [A 76 :ASP]: [A 76 :ASP]: CA / [A 78 :PRO]: CA within [0.0, 8.1] Adding distance restraint at residue [A 75 :ASP]: [A 75 :ASP]: CA / [A 78 :PRO]: CA within [0.0, 11.9] Adding distance restraint at residue [A 74 :LYS]: [A 74 :LYS]: CA / [A 78 :PRO]: CA within [0.0, 15.7] Adding distance restraint at residue [A 73 :LEU]: [A 73 :LEU]: CA / [A 78 :PRO]: CA within [0.0, 19.5] Adding electron-density restraint at residue [A 73 :LEU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 74 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 75 :ASP]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 76 :ASP]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 77 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 73 :LEU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 74 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 75 :ASP]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 76 :ASP]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 77 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 73 :LEU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 74 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 75 :ASP]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 76 :ASP]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 77 :LYS]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 67 :LEU]: [A 67 :LEU]: CA / [A 67 :LEU]: CA within [0.0, 0.5] Adding distance restraint at residue [A 66 :ASN]: [A 66 :ASN]: CA / [A 67 :LEU]: CA within [0.0, 4.3] Adding distance restraint at residue [A 65 :LYS]: [A 65 :LYS]: CA / [A 67 :LEU]: CA within [0.0, 8.1] Adding distance restraint at residue [A 64 :GLU]: [A 64 :GLU]: CA / [A 67 :LEU]: CA within [0.0, 11.9] Adding distance restraint at residue [A 63 :LYS]: [A 63 :LYS]: CA / [A 67 :LEU]: CA within [0.0, 15.7] Adding distance restraint at residue [A 62 :LEU]: [A 62 :LEU]: CA / [A 67 :LEU]: CA within [0.0, 19.5] Adding electron-density restraint at residue [A 62 :LEU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 63 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 64 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 65 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 66 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 62 :LEU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 63 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 64 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 65 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 66 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 62 :LEU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 63 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 64 :GLU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 65 :LYS]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 66 :ASN]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 55 :LYS]: [A 55 :LYS]: CA / [A 55 :LYS]: CA within [0.0, 0.5] Adding distance restraint at residue [A 54 :ASP]: [A 54 :ASP]: CA / [A 55 :LYS]: CA within [0.0, 4.3] Adding distance restraint at residue [A 53 :ASN]: [A 53 :ASN]: CA / [A 55 :LYS]: CA within [0.0, 8.1] Adding distance restraint at residue [A 52 :SER]: [A 52 :SER]: CA / [A 55 :LYS]: CA within [0.0, 11.9] Adding distance restraint at residue [A 51 :GLU]: [A 51 :GLU]: CA / [A 55 :LYS]: CA within [0.0, 15.7] Adding distance restraint at residue [A 50 :GLU]: [A 50 :GLU]: CA / [A 55 :LYS]: CA within [0.0, 19.5] Adding distance restraint at residue [A 49 :GLY]: [A 49 :GLY]: CA / [A 55 :LYS]: CA within [0.0, 23.3] Adding distance restraint at residue [A 48 :GLN]: [A 48 :GLN]: CA / [A 55 :LYS]: CA within [0.0, 27.1] Adding distance restraint at residue [A 47 :VAL]: [A 47 :VAL]: CA / [A 55 :LYS]: CA within [0.0, 30.9] Adding distance restraint at residue [A 46 :PHE]: [A 46 :PHE]: CA / [A 55 :LYS]: CA within [0.0, 34.7] Adding distance restraint at residue [A 45 :SER]: [A 45 :SER]: CA / [A 55 :LYS]: CA within [0.0, 38.5] Adding distance restraint at residue [A 44 :MET]: [A 44 :MET]: CA / [A 55 :LYS]: CA within [0.0, 42.3] Adding distance restraint at residue [A 43 :SER]: [A 43 :SER]: CA / [A 55 :LYS]: CA within [0.0, 46.1] Adding electron-density restraint at residue [A 43 :SER]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 44 :MET]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 45 :SER]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 46 :PHE]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 47 :VAL]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 48 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 49 :GLY]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 50 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 51 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 52 :SER]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 53 :ASN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 54 :ASP]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 43 :SER]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 44 :MET]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 45 :SER]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 46 :PHE]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 47 :VAL]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 48 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 49 :GLY]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 50 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 51 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 52 :SER]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 53 :ASN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 54 :ASP]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 43 :SER]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 44 :MET]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 45 :SER]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 46 :PHE]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 47 :VAL]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 48 :GLN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 49 :GLY]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 50 :GLU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 51 :GLU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 52 :SER]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 53 :ASN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 54 :ASP]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 38 :GLN]: [A 38 :GLN]: CA / [A 38 :GLN]: CA within [0.0, 0.5] Adding distance restraint at residue [A 37 :GLU]: [A 37 :GLU]: CA / [A 38 :GLN]: CA within [0.0, 4.3] Adding distance restraint at residue [A 36 :MET]: [A 36 :MET]: CA / [A 38 :GLN]: CA within [0.0, 8.1] Adding distance restraint at residue [A 35 :ASP]: [A 35 :ASP]: CA / [A 38 :GLN]: CA within [0.0, 11.9] Adding distance restraint at residue [A 34 :GLN]: [A 34 :GLN]: CA / [A 38 :GLN]: CA within [0.0, 15.7] Adding distance restraint at residue [A 33 :GLY]: [A 33 :GLY]: CA / [A 38 :GLN]: CA within [0.0, 19.5] Adding distance restraint at residue [A 32 :GLN]: [A 32 :GLN]: CA / [A 38 :GLN]: CA within [0.0, 23.3] Adding distance restraint at residue [A 31 :LEU]: [A 31 :LEU]: CA / [A 38 :GLN]: CA within [0.0, 27.1] Adding electron-density restraint at residue [A 31 :LEU]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 32 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 33 :GLY]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 34 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 35 :ASP]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 36 :MET]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 37 :GLU]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 31 :LEU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 32 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 33 :GLY]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 34 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 35 :ASP]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 36 :MET]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 37 :GLU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 31 :LEU]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 32 :GLN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 33 :GLY]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 34 :GLN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 35 :ASP]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 36 :MET]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 37 :GLU]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 23 :PRO]: [A 23 :PRO]: CA / [A 23 :PRO]: CA within [0.0, 0.5] Adding distance restraint at residue [A 22 :GLY]: [A 22 :GLY]: CA / [A 23 :PRO]: CA within [0.0, 4.3] Adding distance restraint at residue [A 21 :SER]: [A 21 :SER]: CA / [A 23 :PRO]: CA within [0.0, 8.1] Adding distance restraint at residue [A 20 :MET]: [A 20 :MET]: CA / [A 23 :PRO]: CA within [0.0, 11.9] Adding electron-density restraint at residue [A 20 :MET]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 21 :SER]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 22 :GLY]: mininum sigma over Mainchain heavy atoms is 0.000 [pass-optional= 0.000] Adding electron-density restraint at residue [A 20 :MET]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 21 :SER]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 22 :GLY]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 20 :MET]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 21 :SER]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 22 :GLY]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding out of reach restraints.. Adding distance restraint at residue [A 16 :LYS]: [A 16 :LYS]: CA / [A 16 :LYS]: CA within [0.0, 0.5] Adding distance restraint at residue [A 15 :GLN]: [A 15 :GLN]: CA / [A 16 :LYS]: CA within [0.0, 4.3] Adding distance restraint at residue [A 14 :GLN]: [A 14 :GLN]: CA / [A 16 :LYS]: CA within [0.0, 8.1] Adding electron-density restraint at residue [A 14 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 15 :GLN]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000] Adding electron-density restraint at residue [A 14 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density restraint at residue [A 15 :GLN]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000] Adding electron-density-filter restraint at residue [A 14 :GLN]: filter over Heavy atoms Adding electron-density-filter restraint at residue [A 15 :GLN]: filter over Heavy atoms Not adding Chi1 dihedral restraints... Adding clash restraint at residue [A 149 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 148 in 1 try Adding ellipsoid restraint at residue [A 149 :GLN]: [A 149 :GLN]: CA at <-5.882, 21.876, -5.251> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 149 :GLN]: at <-5.882, 21.876, -5.251> with radius 2.000 Adding clash restraint at residue [A 150 :PHE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.80 Generated C-alpha restraints at position 149 in 1 try Adding ellipsoid restraint at residue [A 150 :PHE]: [A 150 :PHE]: CA at <-5.637, 21.482, -9.021> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 150 :PHE]: at <-5.637, 21.482, -9.021> with radius 2.000 Propagating restraints back from 149 to position 148 Adding clash restraint at residue [A 151 :VAL]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.80 Generated C-alpha restraints at position 150 in 1 try Adding ellipsoid restraint at residue [A 151 :VAL]: [A 151 :VAL]: CA at <-4.635, 18.746, -11.465> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 151 :VAL]: at <-4.635, 18.746, -11.465> with radius 2.000 Propagating restraints back from 150 to position 149 Propagating restraints back from 150 to position 148 Adding clash restraint at residue [A 137 :THR]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 136 in 1 try Adding ellipsoid restraint at residue [A 137 :THR]: [A 137 :THR]: CA at <-21.652, 16.628, 13.645> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 137 :THR]: at <-21.652, 16.628, 13.645> with radius 2.000 Adding clash restraint at residue [A 138 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 137 in 1 try Adding ellipsoid restraint at residue [A 138 :LYS]: [A 138 :LYS]: CA at <-19.570, 19.792, 13.135> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 138 :LYS]: at <-19.570, 19.792, 13.135> with radius 2.000 Propagating restraints back from 137 to position 136 Adding clash restraint at residue [A 139 :GLY]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 138 in 1 try Adding ellipsoid restraint at residue [A 139 :GLY]: [A 139 :GLY]: CA at <-16.836, 21.531, 15.098> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 139 :GLY]: at <-16.836, 21.531, 15.098> with radius 2.000 Propagating restraints back from 138 to position 137 Propagating restraints back from 138 to position 136 Adding clash restraint at residue [A 140 :GLY]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.80 Generated C-alpha restraints at position 139 in 1 try Adding ellipsoid restraint at residue [A 140 :GLY]: [A 140 :GLY]: CA at <-16.534, 18.256, 16.994> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 140 :GLY]: at <-16.534, 18.256, 16.994> with radius 2.000 Propagating restraints back from 139 to position 138 Propagating restraints back from 139 to position 137 Propagating restraints back from 139 to position 136 Adding clash restraint at residue [A 141 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 140 in 1 try Adding ellipsoid restraint at residue [A 141 :GLN]: [A 141 :GLN]: CA at <-13.381, 16.127, 17.100> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 141 :GLN]: at <-13.381, 16.127, 17.100> with radius 2.000 Propagating restraints back from 140 to position 139 Propagating restraints back from 140 to position 138 Propagating restraints back from 140 to position 137 Propagating restraints back from 140 to position 136 Adding clash restraint at residue [A 132 :VAL]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 131 in 1 try Adding ellipsoid restraint at residue [A 132 :VAL]: [A 132 :VAL]: CA at <-13.302, 8.216, 5.450> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 132 :VAL]: at <-13.302, 8.216, 5.450> with radius 2.000 Adding clash restraint at residue [A 133 :PHE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.83 Generated C-alpha restraints at position 132 in 1 try Adding ellipsoid restraint at residue [A 133 :PHE]: [A 133 :PHE]: CA at <-16.944, 8.046, 6.633> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 133 :PHE]: at <-16.944, 8.046, 6.633> with radius 2.000 Propagating restraints back from 132 to position 131 Adding clash restraint at residue [A 127 :ALA]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 126 in 1 try Adding ellipsoid restraint at residue [A 127 :ALA]: [A 127 :ALA]: CA at <-6.249, 9.337, 13.788> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 127 :ALA]: at <-6.249, 9.337, 13.788> with radius 2.000 Adding clash restraint at residue [A 128 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.78 Generated C-alpha restraints at position 127 in 1 try Adding ellipsoid restraint at residue [A 128 :GLU]: [A 128 :GLU]: CA at <-3.540, 8.464, 11.301> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 128 :GLU]: at <-3.540, 8.464, 11.301> with radius 2.000 Propagating restraints back from 127 to position 126 Adding clash restraint at residue [A 129 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 128 in 1 try Adding ellipsoid restraint at residue [A 129 :ASN]: [A 129 :ASN]: CA at <-4.744, 5.613, 9.107> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 129 :ASN]: at <-4.744, 5.613, 9.107> with radius 2.000 Propagating restraints back from 128 to position 127 Propagating restraints back from 128 to position 126 Adding clash restraint at residue [A 118 :PRO]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 117 in 1 try Adding ellipsoid restraint at residue [A 118 :PRO]: [A 118 :PRO]: CA at <-28.985, 16.881, 5.535> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 118 :PRO]: at <-28.985, 16.881, 5.535> with radius 2.000 Adding clash restraint at residue [A 119 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 118 in 1 try Adding ellipsoid restraint at residue [A 119 :ASN]: [A 119 :ASN]: CA at <-26.584, 17.999, 8.293> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 119 :ASN]: at <-26.584, 17.999, 8.293> with radius 2.000 Propagating restraints back from 118 to position 117 Adding clash restraint at residue [A 112 :PHE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 111 in 1 try Adding ellipsoid restraint at residue [A 112 :PHE]: [A 112 :PHE]: CA at <-19.330, 18.533, 1.280> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 112 :PHE]: at <-19.330, 18.533, 1.280> with radius 2.000 Adding clash restraint at residue [A 113 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 112 in 1 try Adding ellipsoid restraint at residue [A 113 :GLU]: [A 113 :GLU]: CA at <-22.781, 17.848, 2.747> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 113 :GLU]: at <-22.781, 17.848, 2.747> with radius 2.000 Propagating restraints back from 112 to position 111 Adding clash restraint at residue [A 101 :PHE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 100 in 1 try Adding ellipsoid restraint at residue [A 101 :PHE]: [A 101 :PHE]: CA at <-22.935, 16.360, -2.617> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 101 :PHE]: at <-22.935, 16.360, -2.617> with radius 2.000 Adding clash restraint at residue [A 102 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.78 Generated C-alpha restraints at position 101 in 1 try Adding ellipsoid restraint at residue [A 102 :ASN]: [A 102 :ASN]: CA at <-23.086, 19.981, -1.548> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 102 :ASN]: at <-23.086, 19.981, -1.548> with radius 2.000 Propagating restraints back from 101 to position 100 Adding clash restraint at residue [A 103 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 102 in 1 try Adding ellipsoid restraint at residue [A 103 :LYS]: [A 103 :LYS]: CA at <-19.782, 21.794, -1.941> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 103 :LYS]: at <-19.782, 21.794, -1.941> with radius 2.000 Propagating restraints back from 102 to position 101 Propagating restraints back from 102 to position 100 Adding clash restraint at residue [A 104 :ILE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 103 in 1 try Adding ellipsoid restraint at residue [A 104 :ILE]: [A 104 :ILE]: CA at <-20.073, 24.673, 0.548> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 104 :ILE]: at <-20.073, 24.673, 0.548> with radius 2.000 Propagating restraints back from 103 to position 102 Propagating restraints back from 103 to position 101 Propagating restraints back from 103 to position 100 Adding clash restraint at residue [A 105 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 104 in 1 try Adding ellipsoid restraint at residue [A 105 :GLU]: [A 105 :GLU]: CA at <-17.337, 27.280, 0.770> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 105 :GLU]: at <-17.337, 27.280, 0.770> with radius 2.000 Propagating restraints back from 104 to position 103 Propagating restraints back from 104 to position 102 Propagating restraints back from 104 to position 101 Propagating restraints back from 104 to position 100 Adding clash restraint at residue [A 106 :ILE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 105 in 1 try Adding ellipsoid restraint at residue [A 106 :ILE]: [A 106 :ILE]: CA at <-16.898, 28.760, 4.263> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 106 :ILE]: at <-16.898, 28.760, 4.263> with radius 2.000 Propagating restraints back from 105 to position 104 Propagating restraints back from 105 to position 103 Propagating restraints back from 105 to position 102 Propagating restraints back from 105 to position 101 Adding clash restraint at residue [A 107 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 106 in 1 try Adding ellipsoid restraint at residue [A 107 :ASN]: [A 107 :ASN]: CA at <-13.880, 30.830, 5.359> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 107 :ASN]: at <-13.880, 30.830, 5.359> with radius 2.000 Propagating restraints back from 106 to position 105 Propagating restraints back from 106 to position 104 Propagating restraints back from 106 to position 103 Propagating restraints back from 106 to position 102 Adding clash restraint at residue [A 108 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.83 Generated C-alpha restraints at position 107 in 1 try Adding ellipsoid restraint at residue [A 108 :ASN]: [A 108 :ASN]: CA at <-11.976, 29.736, 2.221> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 108 :ASN]: at <-11.976, 29.736, 2.221> with radius 2.000 Propagating restraints back from 107 to position 106 Propagating restraints back from 107 to position 105 Propagating restraints back from 107 to position 104 Propagating restraints back from 107 to position 103 Adding clash restraint at residue [A 109 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 108 in 1 try Adding ellipsoid restraint at residue [A 109 :LYS]: [A 109 :LYS]: CA at <-12.300, 26.150, 3.487> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 109 :LYS]: at <-12.300, 26.150, 3.487> with radius 2.000 Propagating restraints back from 108 to position 107 Propagating restraints back from 108 to position 106 Propagating restraints back from 108 to position 105 Propagating restraints back from 108 to position 104 Adding clash restraint at residue [A 97 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 96 in 1 try Adding ellipsoid restraint at residue [A 97 :LYS]: [A 97 :LYS]: CA at <-29.431, 12.208, -4.892> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 97 :LYS]: at <-29.431, 12.208, -4.892> with radius 2.000 Adding clash restraint at residue [A 98 :ARG]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 97 in 1 try Adding ellipsoid restraint at residue [A 98 :ARG]: [A 98 :ARG]: CA at <-27.037, 9.654, -3.368> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 98 :ARG]: at <-27.037, 9.654, -3.368> with radius 2.000 Propagating restraints back from 97 to position 96 Adding clash restraint at residue [A 93 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 92 in 1 try Adding ellipsoid restraint at residue [A 93 :LYS]: [A 93 :LYS]: CA at <-26.163, 15.963, -15.521> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 93 :LYS]: at <-26.163, 15.963, -15.521> with radius 2.000 Adding clash restraint at residue [A 94 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 93 in 1 try Adding ellipsoid restraint at residue [A 94 :LYS]: [A 94 :LYS]: CA at <-29.159, 14.600, -13.590> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 94 :LYS]: at <-29.159, 14.600, -13.590> with radius 2.000 Propagating restraints back from 93 to position 92 Adding clash restraint at residue [A 87 :PRO]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 86 in 1 try Adding ellipsoid restraint at residue [A 87 :PRO]: [A 87 :PRO]: CA at <-18.873, 3.155, -17.846> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 87 :PRO]: at <-18.873, 3.155, -17.846> with radius 2.000 Adding clash restraint at residue [A 88 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 87 in 1 try Adding ellipsoid restraint at residue [A 88 :LYS]: [A 88 :LYS]: CA at <-21.222, 3.926, -20.745> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 88 :LYS]: at <-21.222, 3.926, -20.745> with radius 2.000 Propagating restraints back from 87 to position 86 Adding clash restraint at residue [A 82 :LEU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 81 in 1 try Adding ellipsoid restraint at residue [A 82 :LEU]: [A 82 :LEU]: CA at <-17.921, 3.773, -3.249> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 82 :LEU]: at <-17.921, 3.773, -3.249> with radius 2.000 Adding clash restraint at residue [A 83 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.84 Generated C-alpha restraints at position 82 in 1 try Adding ellipsoid restraint at residue [A 83 :GLU]: [A 83 :GLU]: CA at <-20.460, 2.319, -5.741> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 83 :GLU]: at <-20.460, 2.319, -5.741> with radius 2.000 Propagating restraints back from 82 to position 81 Adding clash restraint at residue [A 73 :LEU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 72 in 1 try Adding ellipsoid restraint at residue [A 73 :LEU]: [A 73 :LEU]: CA at <-28.522, 3.575, 4.639> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 73 :LEU]: at <-28.522, 3.575, 4.639> with radius 2.000 Adding clash restraint at residue [A 74 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 73 in 1 try Adding ellipsoid restraint at residue [A 74 :LYS]: [A 74 :LYS]: CA at <-26.526, 0.987, 6.596> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 74 :LYS]: at <-26.526, 0.987, 6.596> with radius 2.000 Propagating restraints back from 73 to position 72 Adding clash restraint at residue [A 75 :ASP]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 74 in 1 try Adding ellipsoid restraint at residue [A 75 :ASP]: [A 75 :ASP]: CA at <-26.397, 0.145, 10.311> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 75 :ASP]: at <-26.397, 0.145, 10.311> with radius 2.000 Propagating restraints back from 74 to position 73 Propagating restraints back from 74 to position 72 Adding clash restraint at residue [A 76 :ASP]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.77 Generated C-alpha restraints at position 75 in 1 try Adding ellipsoid restraint at residue [A 76 :ASP]: [A 76 :ASP]: CA at <-29.523, 2.244, 10.578> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 76 :ASP]: at <-29.523, 2.244, 10.578> with radius 2.000 Propagating restraints back from 75 to position 74 Propagating restraints back from 75 to position 73 Propagating restraints back from 75 to position 72 Adding clash restraint at residue [A 77 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 76 in 1 try Adding ellipsoid restraint at residue [A 77 :LYS]: [A 77 :LYS]: CA at <-27.514, 5.387, 9.888> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 77 :LYS]: at <-27.514, 5.387, 9.888> with radius 2.000 Propagating restraints back from 76 to position 75 Propagating restraints back from 76 to position 74 Propagating restraints back from 76 to position 73 Propagating restraints back from 76 to position 72 Adding clash restraint at residue [A 62 :LEU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 61 in 1 try Adding ellipsoid restraint at residue [A 62 :LEU]: [A 62 :LEU]: CA at <-12.190, 8.801, -9.204> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 62 :LEU]: at <-12.190, 8.801, -9.204> with radius 2.000 Adding clash restraint at residue [A 63 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 62 in 1 try Adding ellipsoid restraint at residue [A 63 :LYS]: [A 63 :LYS]: CA at <-10.702, 10.469, -12.290> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 63 :LYS]: at <-10.702, 10.469, -12.290> with radius 2.000 Propagating restraints back from 62 to position 61 Adding clash restraint at residue [A 64 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.83 Generated C-alpha restraints at position 63 in 1 try Adding ellipsoid restraint at residue [A 64 :GLU]: [A 64 :GLU]: CA at <-10.498, 7.389, -14.565> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 64 :GLU]: at <-10.498, 7.389, -14.565> with radius 2.000 Propagating restraints back from 63 to position 62 Propagating restraints back from 63 to position 61 Adding clash restraint at residue [A 65 :LYS]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.85 Generated C-alpha restraints at position 64 in 1 try Adding ellipsoid restraint at residue [A 65 :LYS]: [A 65 :LYS]: CA at <-12.780, 5.016, -12.578> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 65 :LYS]: at <-12.780, 5.016, -12.578> with radius 2.000 Propagating restraints back from 64 to position 63 Propagating restraints back from 64 to position 62 Propagating restraints back from 64 to position 61 Adding clash restraint at residue [A 66 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.83 Generated C-alpha restraints at position 65 in 1 try Adding ellipsoid restraint at residue [A 66 :ASN]: [A 66 :ASN]: CA at <-16.495, 4.088, -12.431> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 66 :ASN]: at <-16.495, 4.088, -12.431> with radius 2.000 Propagating restraints back from 65 to position 64 Propagating restraints back from 65 to position 63 Propagating restraints back from 65 to position 62 Propagating restraints back from 65 to position 61 Adding clash restraint at residue [A 43 :SER]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 42 in 1 try Adding ellipsoid restraint at residue [A 43 :SER]: [A 43 :SER]: CA at <-13.455, 14.334, -10.670> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 43 :SER]: at <-13.455, 14.334, -10.670> with radius 2.000 Adding clash restraint at residue [A 44 :MET]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 43 in 1 try Adding ellipsoid restraint at residue [A 44 :MET]: [A 44 :MET]: CA at <-15.720, 17.098, -9.345> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 44 :MET]: at <-15.720, 17.098, -9.345> with radius 2.000 Propagating restraints back from 43 to position 42 Adding clash restraint at residue [A 45 :SER]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 44 in 1 try Adding ellipsoid restraint at residue [A 45 :SER]: [A 45 :SER]: CA at <-18.567, 17.517, -11.805> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 45 :SER]: at <-18.567, 17.517, -11.805> with radius 2.000 Propagating restraints back from 44 to position 43 Propagating restraints back from 44 to position 42 Adding clash restraint at residue [A 46 :PHE]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 45 in 1 try Adding ellipsoid restraint at residue [A 46 :PHE]: [A 46 :PHE]: CA at <-21.345, 20.086, -12.254> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 46 :PHE]: at <-21.345, 20.086, -12.254> with radius 2.000 Propagating restraints back from 45 to position 44 Propagating restraints back from 45 to position 43 Propagating restraints back from 45 to position 42 Adding clash restraint at residue [A 47 :VAL]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 46 in 1 try Adding ellipsoid restraint at residue [A 47 :VAL]: [A 47 :VAL]: CA at <-24.567, 18.225, -11.393> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 47 :VAL]: at <-24.567, 18.225, -11.393> with radius 2.000 Propagating restraints back from 46 to position 45 Propagating restraints back from 46 to position 44 Propagating restraints back from 46 to position 43 Propagating restraints back from 46 to position 42 Adding clash restraint at residue [A 48 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 47 in 1 try Adding ellipsoid restraint at residue [A 48 :GLN]: [A 48 :GLN]: CA at <-28.121, 19.551, -11.294> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 48 :GLN]: at <-28.121, 19.551, -11.294> with radius 2.000 Propagating restraints back from 47 to position 46 Propagating restraints back from 47 to position 45 Propagating restraints back from 47 to position 44 Propagating restraints back from 47 to position 43 Adding clash restraint at residue [A 49 :GLY]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.78 Generated C-alpha restraints at position 48 in 1 try Adding ellipsoid restraint at residue [A 49 :GLY]: [A 49 :GLY]: CA at <-29.992, 20.520, -8.151> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 49 :GLY]: at <-29.992, 20.520, -8.151> with radius 2.000 Propagating restraints back from 48 to position 47 Propagating restraints back from 48 to position 46 Propagating restraints back from 48 to position 45 Propagating restraints back from 48 to position 44 Adding clash restraint at residue [A 50 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.80 Generated C-alpha restraints at position 49 in 1 try Adding ellipsoid restraint at residue [A 50 :GLU]: [A 50 :GLU]: CA at <-30.643, 23.468, -5.838> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 50 :GLU]: at <-30.643, 23.468, -5.838> with radius 2.000 Propagating restraints back from 49 to position 48 Propagating restraints back from 49 to position 47 Propagating restraints back from 49 to position 46 Propagating restraints back from 49 to position 45 Adding clash restraint at residue [A 51 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 50 in 1 try Adding ellipsoid restraint at residue [A 51 :GLU]: [A 51 :GLU]: CA at <-27.651, 25.542, -6.954> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 51 :GLU]: at <-27.651, 25.542, -6.954> with radius 2.000 Propagating restraints back from 50 to position 49 Propagating restraints back from 50 to position 48 Propagating restraints back from 50 to position 47 Propagating restraints back from 50 to position 46 Adding clash restraint at residue [A 52 :SER]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.83 Generated C-alpha restraints at position 51 in 1 try Adding ellipsoid restraint at residue [A 52 :SER]: [A 52 :SER]: CA at <-26.485, 28.629, -5.015> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 52 :SER]: at <-26.485, 28.629, -5.015> with radius 2.000 Propagating restraints back from 51 to position 50 Propagating restraints back from 51 to position 49 Propagating restraints back from 51 to position 48 Propagating restraints back from 51 to position 47 Adding clash restraint at residue [A 53 :ASN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 52 in 1 try Adding ellipsoid restraint at residue [A 53 :ASN]: [A 53 :ASN]: CA at <-23.629, 31.099, -4.512> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 53 :ASN]: at <-23.629, 31.099, -4.512> with radius 2.000 Propagating restraints back from 52 to position 51 Propagating restraints back from 52 to position 50 Propagating restraints back from 52 to position 49 Propagating restraints back from 52 to position 48 Adding clash restraint at residue [A 54 :ASP]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.77 Generated C-alpha restraints at position 53 in 1 try Adding ellipsoid restraint at residue [A 54 :ASP]: [A 54 :ASP]: CA at <-23.029, 29.112, -1.369> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 54 :ASP]: at <-23.029, 29.112, -1.369> with radius 2.000 Propagating restraints back from 53 to position 52 Propagating restraints back from 53 to position 51 Propagating restraints back from 53 to position 50 Propagating restraints back from 53 to position 49 Adding clash restraint at residue [A 31 :LEU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 30 in 1 try Adding ellipsoid restraint at residue [A 31 :LEU]: [A 31 :LEU]: CA at <0.885, 11.458, 2.886> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 31 :LEU]: at <0.885, 11.458, 2.886> with radius 2.000 Adding clash restraint at residue [A 32 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 31 in 1 try Adding ellipsoid restraint at residue [A 32 :GLN]: [A 32 :GLN]: CA at <3.849, 13.621, 1.839> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 32 :GLN]: at <3.849, 13.621, 1.839> with radius 2.000 Propagating restraints back from 31 to position 30 Adding clash restraint at residue [A 33 :GLY]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 32 in 1 try Adding ellipsoid restraint at residue [A 33 :GLY]: [A 33 :GLY]: CA at <7.235, 13.499, 0.146> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 33 :GLY]: at <7.235, 13.499, 0.146> with radius 2.000 Propagating restraints back from 32 to position 31 Propagating restraints back from 32 to position 30 Adding clash restraint at residue [A 34 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 33 in 1 try Adding ellipsoid restraint at residue [A 34 :GLN]: [A 34 :GLN]: CA at <7.086, 11.879, -3.276> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 34 :GLN]: at <7.086, 11.879, -3.276> with radius 2.000 Propagating restraints back from 33 to position 32 Propagating restraints back from 33 to position 31 Propagating restraints back from 33 to position 30 Adding clash restraint at residue [A 35 :ASP]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.81 Generated C-alpha restraints at position 34 in 1 try Adding ellipsoid restraint at residue [A 35 :ASP]: [A 35 :ASP]: CA at <4.711, 9.176, -2.027> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 35 :ASP]: at <4.711, 9.176, -2.027> with radius 2.000 Propagating restraints back from 34 to position 33 Propagating restraints back from 34 to position 32 Propagating restraints back from 34 to position 31 Propagating restraints back from 34 to position 30 Adding clash restraint at residue [A 36 :MET]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 35 in 1 try Adding ellipsoid restraint at residue [A 36 :MET]: [A 36 :MET]: CA at <1.927, 11.648, -2.714> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 36 :MET]: at <1.927, 11.648, -2.714> with radius 2.000 Propagating restraints back from 35 to position 34 Propagating restraints back from 35 to position 33 Propagating restraints back from 35 to position 32 Propagating restraints back from 35 to position 31 Adding clash restraint at residue [A 37 :GLU]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.82 Generated C-alpha restraints at position 36 in 1 try Adding ellipsoid restraint at residue [A 37 :GLU]: [A 37 :GLU]: CA at <1.288, 9.643, -5.906> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 37 :GLU]: at <1.288, 9.643, -5.906> with radius 2.000 Propagating restraints back from 36 to position 35 Propagating restraints back from 36 to position 34 Propagating restraints back from 36 to position 33 Propagating restraints back from 36 to position 32 Adding clash restraint at residue [A 20 :MET]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 19 in 1 try Adding ellipsoid restraint at residue [A 20 :MET]: [A 20 :MET]: CA at <-7.590, 4.304, -1.742> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 20 :MET]: at <-7.590, 4.304, -1.742> with radius 2.000 Adding clash restraint at residue [A 21 :SER]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 20 in 1 try Adding ellipsoid restraint at residue [A 21 :SER]: [A 21 :SER]: CA at <-7.146, 1.825, 1.087> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 21 :SER]: at <-7.146, 1.825, 1.087> with radius 2.000 Propagating restraints back from 20 to position 19 Adding clash restraint at residue [A 22 :GLY]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.79 Generated C-alpha restraints at position 21 in 1 try Adding ellipsoid restraint at residue [A 22 :GLY]: [A 22 :GLY]: CA at <-9.344, -0.939, -0.299> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 22 :GLY]: at <-9.344, -0.939, -0.299> with radius 2.000 Propagating restraints back from 21 to position 20 Propagating restraints back from 21 to position 19 Adding clash restraint at residue [A 14 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] Generated C-alpha restraints at position 13 in 1 try Adding ellipsoid restraint at residue [A 14 :GLN]: [A 14 :GLN]: CA at <-5.059, 18.670, 9.018> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 14 :GLN]: at <-5.059, 18.670, 9.018> with radius 2.000 Adding clash restraint at residue [A 15 :GLN]: (framework? / mainchain? [min_sep=1] / sidechain? [min_sep=0]) = (1 / 1 / 1) [pass-optional= 0.000] CA-CA distance is 3.78 Generated C-alpha restraints at position 14 in 1 try Adding ellipsoid restraint at residue [A 15 :GLN]: [A 15 :GLN]: CA at <-3.463, 18.667, 5.590> with lengths <2.000, 2.000, 2.000> Adding bootstrap restraint at residue [A 15 :GLN]: at <-3.463, 18.667, 5.590> with radius 2.000 Propagating restraints back from 14 to position 13 -- Resetting filter at [A 14 :GLN]: filter over Heavy atoms -- Resetting filter at [A 15 :GLN]: filter over Heavy atoms -- Resetting filter at [A 20 :MET]: filter over Heavy atoms -- Resetting filter at [A 21 :SER]: filter over Heavy atoms -- Resetting filter at [A 22 :GLY]: filter over Heavy atoms -- Resetting filter at [A 31 :LEU]: filter over Heavy atoms -- Resetting filter at [A 32 :GLN]: filter over Heavy atoms -- Resetting filter at [A 33 :GLY]: filter over Heavy atoms -- Resetting filter at [A 34 :GLN]: filter over Heavy atoms -- Resetting filter at [A 35 :ASP]: filter over Heavy atoms -- Resetting filter at [A 36 :MET]: filter over Heavy atoms -- Resetting filter at [A 37 :GLU]: filter over Heavy atoms -- Resetting filter at [A 43 :SER]: filter over Heavy atoms -- Resetting filter at [A 44 :MET]: filter over Heavy atoms -- Resetting filter at [A 45 :SER]: filter over Heavy atoms -- Resetting filter at [A 46 :PHE]: filter over Heavy atoms -- Resetting filter at [A 47 :VAL]: filter over Heavy atoms -- Resetting filter at [A 48 :GLN]: filter over Heavy atoms -- Resetting filter at [A 49 :GLY]: filter over Heavy atoms -- Resetting filter at [A 50 :GLU]: filter over Heavy atoms -- Resetting filter at [A 51 :GLU]: filter over Heavy atoms -- Resetting filter at [A 52 :SER]: filter over Heavy atoms -- Resetting filter at [A 53 :ASN]: filter over Heavy atoms -- Resetting filter at [A 54 :ASP]: filter over Heavy atoms -- Resetting filter at [A 62 :LEU]: filter over Heavy atoms -- Resetting filter at [A 63 :LYS]: filter over Heavy atoms -- Resetting filter at [A 64 :GLU]: filter over Heavy atoms -- Resetting filter at [A 65 :LYS]: filter over Heavy atoms -- Resetting filter at [A 66 :ASN]: filter over Heavy atoms -- Resetting filter at [A 73 :LEU]: filter over Heavy atoms -- Resetting filter at [A 74 :LYS]: filter over Heavy atoms -- Resetting filter at [A 75 :ASP]: filter over Heavy atoms -- Resetting filter at [A 76 :ASP]: filter over Heavy atoms -- Resetting filter at [A 77 :LYS]: filter over Heavy atoms -- Resetting filter at [A 82 :LEU]: filter over Heavy atoms -- Resetting filter at [A 83 :GLU]: filter over Heavy atoms -- Resetting filter at [A 87 :PRO]: filter over Heavy atoms -- Resetting filter at [A 88 :LYS]: filter over Heavy atoms -- Resetting filter at [A 93 :LYS]: filter over Heavy atoms -- Resetting filter at [A 94 :LYS]: filter over Heavy atoms -- Resetting filter at [A 97 :LYS]: filter over Heavy atoms -- Resetting filter at [A 98 :ARG]: filter over Heavy atoms -- Resetting filter at [A 101 :PHE]: filter over Heavy atoms -- Resetting filter at [A 102 :ASN]: filter over Heavy atoms -- Resetting filter at [A 103 :LYS]: filter over Heavy atoms -- Resetting filter at [A 104 :ILE]: filter over Heavy atoms -- Resetting filter at [A 105 :GLU]: filter over Heavy atoms -- Resetting filter at [A 106 :ILE]: filter over Heavy atoms -- Resetting filter at [A 107 :ASN]: filter over Heavy atoms -- Resetting filter at [A 108 :ASN]: filter over Heavy atoms -- Resetting filter at [A 109 :LYS]: filter over Heavy atoms -- Resetting filter at [A 112 :PHE]: filter over Heavy atoms -- Resetting filter at [A 113 :GLU]: filter over Heavy atoms -- Resetting filter at [A 118 :PRO]: filter over Heavy atoms -- Resetting filter at [A 119 :ASN]: filter over Heavy atoms -- Resetting filter at [A 127 :ALA]: filter over Heavy atoms -- Resetting filter at [A 128 :GLU]: filter over Heavy atoms -- Resetting filter at [A 129 :ASN]: filter over Heavy atoms -- Resetting filter at [A 132 :VAL]: filter over Heavy atoms -- Resetting filter at [A 133 :PHE]: filter over Heavy atoms -- Resetting filter at [A 137 :THR]: filter over Heavy atoms -- Resetting filter at [A 138 :LYS]: filter over Heavy atoms -- Resetting filter at [A 139 :GLY]: filter over Heavy atoms -- Resetting filter at [A 140 :GLY]: filter over Heavy atoms -- Resetting filter at [A 141 :GLN]: filter over Heavy atoms -- Resetting filter at [A 149 :GLN]: filter over Heavy atoms -- Resetting filter at [A 150 :PHE]: filter over Heavy atoms -- Resetting filter at [A 151 :VAL]: filter over Heavy atoms Initializing pop show Band: length 2 from residue [A 14 :GLN] to [A 15 :GLN] QQ Band: length 3 from residue [A 20 :MET] to [A 22 :GLY] MSG Band: length 7 from residue [A 31 :LEU] to [A 37 :GLU] LQGQDME Band: length 12 from residue [A 43 :SER] to [A 54 :ASP] SMSFVQGEESND Band: length 5 from residue [A 62 :LEU] to [A 66 :ASN] LKEKN Band: length 5 from residue [A 73 :LEU] to [A 77 :LYS] LKDDK Band: length 2 from residue [A 82 :LEU] to [A 83 :GLU] LE Band: length 2 from residue [A 87 :PRO] to [A 88 :LYS] PK Band: length 2 from residue [A 93 :LYS] to [A 94 :LYS] KK Band: length 2 from residue [A 97 :LYS] to [A 98 :ARG] KR Band: length 9 from residue [A 101 :PHE] to [A 109 :LYS] FNKIEINNK Band: length 2 from residue [A 112 :PHE] to [A 113 :GLU] FE Band: length 2 from residue [A 118 :PRO] to [A 119 :ASN] PN Band: length 3 from residue [A 127 :ALA] to [A 129 :ASN] AEN Band: length 2 from residue [A 132 :VAL] to [A 133 :PHE] VF Band: length 5 from residue [A 137 :THR] to [A 141 :GLN] TKGGQ Band: length 3 from residue [A 149 :GLN] to [A 151 :VAL] QFV Generating conformations for band: Band: length 12 from residue [A 43 :SER] to [A 54 :ASP] SMSFVQGEESND Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____............_______.....______.....____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 0 / 68 [ 0.0%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 43 :SER]: filter over Heavy atoms -- Resetting filter at [A 44 :MET]: filter over Heavy atoms -- Resetting filter at [A 45 :SER]: filter over Heavy atoms -- Resetting filter at [A 46 :PHE]: filter over Heavy atoms -- Resetting filter at [A 47 :VAL]: filter over Heavy atoms -- Resetting filter at [A 48 :GLN]: filter over Heavy atoms -- Resetting filter at [A 49 :GLY]: filter over Heavy atoms -- Resetting filter at [A 50 :GLU]: filter over Heavy atoms -- Resetting filter at [A 51 :GLU]: filter over Heavy atoms -- Resetting filter at [A 52 :SER]: filter over Heavy atoms -- Resetting filter at [A 53 :ASN]: filter over Heavy atoms -- Resetting filter at [A 54 :ASP]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 42 :PHE]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 408 taken) [A 43 :SER]: n_tries = 6406, n_children = 100, ratio = 0.01561 [coil] Adding residues from [A 42 :PHE] to None to space grid (11 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 44 :MET]: n_tries = 37910, n_children = 100, ratio = 0.00264 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 45 :SER]: n_tries = 3096, n_children = 100, ratio = 0.03230 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 46 :PHE]: n_tries = 4479, n_children = 100, ratio = 0.02233 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 47 :VAL]: n_tries = 1068, n_children = 100, ratio = 0.09363 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 48 :GLN]: n_tries = 3212, n_children = 100, ratio = 0.03113 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 49 :GLY]: n_tries = 3258, n_children = 100, ratio = 0.03069 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 50 :GLU]: n_tries = 8765, n_children = 100, ratio = 0.01141 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 51 :GLU]: n_tries = 3680, n_children = 100, ratio = 0.02717 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 52 :SER]: n_tries = 632, n_children = 100, ratio = 0.15823 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 53 :ASN]: n_tries = 12486, n_children = 100, ratio = 0.00801 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 54 :ASP]: n_tries = 232, n_children = 100, ratio = 0.43103 [coil] [A 55 :LYS]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 11 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 4048.94 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______.....______.....____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 12 / 68 [ 17.6%] residues ---- Generating conformations for band: Band: length 5 from residue [A 73 :LEU] to [A 77 :LYS] LKDDK Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______.....______.....____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 12 / 68 [ 17.6%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 73 :LEU]: filter over Heavy atoms -- Resetting filter at [A 74 :LYS]: filter over Heavy atoms -- Resetting filter at [A 75 :ASP]: filter over Heavy atoms -- Resetting filter at [A 76 :ASP]: filter over Heavy atoms -- Resetting filter at [A 77 :LYS]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 72 :VAL]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 302 taken) [A 73 :LEU]: n_tries = 5474, n_children = 100, ratio = 0.01827 [coil] Adding residues from [A 72 :VAL] to None to space grid (7 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 74 :LYS]: n_tries = 2118, n_children = 100, ratio = 0.04721 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 75 :ASP]: n_tries = 2736, n_children = 100, ratio = 0.03655 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 76 :ASP]: n_tries = 22987, n_children = 100, ratio = 0.00435 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 77 :LYS]: n_tries = 1300, n_children = 100, ratio = 0.07692 [coil] [A 78 :PRO]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 7 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1572.40 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______.....______LKDDK____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 17 / 68 [ 25.0%] residues ---- Generating conformations for band: Band: length 5 from residue [A 62 :LEU] to [A 66 :ASN] LKEKN Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______.....______LKDDK____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 17 / 68 [ 25.0%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 62 :LEU]: filter over Heavy atoms -- Resetting filter at [A 63 :LYS]: filter over Heavy atoms -- Resetting filter at [A 64 :GLU]: filter over Heavy atoms -- Resetting filter at [A 65 :LYS]: filter over Heavy atoms -- Resetting filter at [A 66 :ASN]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 61 :GLY]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (13 of 13 taken) -- Disabling optional restraint at [A 62 :LEU]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000, disabled] --- cycle 1 : collected 13 children so far *** Only one parent: enumerated all children (100 of 180 taken) [A 62 :LEU]: n_tries = 5474, n_children = 100, ratio = 0.01827 [coil] Adding residues from [A 61 :GLY] to None to space grid (4 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 63 :LYS]: n_tries = 285, n_children = 100, ratio = 0.35088 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 64 :GLU]: n_tries = 2073, n_children = 100, ratio = 0.04824 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 65 :LYS]: n_tries = 9601, n_children = 100, ratio = 0.01042 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 66 :ASN]: n_tries = 302, n_children = 100, ratio = 0.33113 [coil] [A 67 :LEU]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 4 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1582.80 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 22 / 68 [ 32.4%] residues ---- Generating conformations for band: Band: length 2 from residue [A 97 :LYS] to [A 98 :ARG] KR Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____..__..__.........__..____.._______...__..___....._______...__ ---- progress 22 / 68 [ 32.4%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 97 :LYS]: filter over Heavy atoms -- Resetting filter at [A 98 :ARG]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 96 :GLU]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (74 of 74 taken) -- Disabling optional restraint at [A 97 :LYS]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000, disabled] --- cycle 1 : collected 74 children so far *** Only one parent: enumerated all children (74 of 74 taken) -- Disabling optional restraint at [A 97 :LYS]: mininum sigma over Mainchain heavy atoms is 0.000 [optional= 0.000, disabled] --- cycle 2 : collected 74 children so far *** Only one parent: enumerated all children (100 of 121 taken) [A 97 :LYS]: n_tries = 5316, n_children = 100, ratio = 0.01881 [coil] Adding residues from [A 96 :GLU] to None to space grid (9 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 98 :ARG]: n_tries = 540, n_children = 100, ratio = 0.18519 [coil] [A 99 :PHE]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 9 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 2855.97 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____..__KR__.........__..____.._______...__..___....._______...__ ---- progress 24 / 68 [ 35.3%] residues ---- Generating conformations for band: Band: length 2 from residue [A 93 :LYS] to [A 94 :LYS] KK Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____..__KR__.........__..____.._______...__..___....._______...__ ---- progress 24 / 68 [ 35.3%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 93 :LYS]: filter over Heavy atoms -- Resetting filter at [A 94 :LYS]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 92 :LYS]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 181 taken) [A 93 :LYS]: n_tries = 5316, n_children = 100, ratio = 0.01881 [coil] Adding residues from [A 92 :LYS] to None to space grid (9 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 94 :LYS]: n_tries = 313, n_children = 100, ratio = 0.31949 [coil] [A 95 :MET]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 9 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 893.76 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__.........__..____.._______...__..___....._______...__ ---- progress 26 / 68 [ 38.2%] residues ---- Generating conformations for band: Band: length 9 from residue [A 101 :PHE] to [A 109 :LYS] FNKIEINNK Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__.........__..____.._______...__..___....._______...__ ---- progress 26 / 68 [ 38.2%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 101 :PHE]: filter over Heavy atoms -- Resetting filter at [A 102 :ASN]: filter over Heavy atoms -- Resetting filter at [A 103 :LYS]: filter over Heavy atoms -- Resetting filter at [A 104 :ILE]: filter over Heavy atoms -- Resetting filter at [A 105 :GLU]: filter over Heavy atoms -- Resetting filter at [A 106 :ILE]: filter over Heavy atoms -- Resetting filter at [A 107 :ASN]: filter over Heavy atoms -- Resetting filter at [A 108 :ASN]: filter over Heavy atoms -- Resetting filter at [A 109 :LYS]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 100 :VAL]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 217 taken) [A 101 :PHE]: n_tries = 5046, n_children = 100, ratio = 0.01982 [coil] Adding residues from [A 100 :VAL] to None to space grid (7 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 102 :ASN]: n_tries = 953, n_children = 100, ratio = 0.10493 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 103 :LYS]: n_tries = 1880, n_children = 100, ratio = 0.05319 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 104 :ILE]: n_tries = 1021, n_children = 100, ratio = 0.09794 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 105 :GLU]: n_tries = 388, n_children = 100, ratio = 0.25773 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 106 :ILE]: n_tries = 800, n_children = 100, ratio = 0.12500 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 107 :ASN]: n_tries = 3995, n_children = 100, ratio = 0.02503 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 108 :ASN]: n_tries = 2021, n_children = 100, ratio = 0.04948 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 109 :LYS]: n_tries = 523, n_children = 100, ratio = 0.19120 [coil] [A 110 :LEU]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 7 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 3041.10 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___....._______...__ ---- progress 35 / 68 [ 51.5%] residues ---- Generating conformations for band: Band: length 3 from residue [A 20 :MET] to [A 22 :GLY] MSG Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____...________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___....._______...__ ---- progress 35 / 68 [ 51.5%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 20 :MET]: filter over Heavy atoms -- Resetting filter at [A 21 :SER]: filter over Heavy atoms -- Resetting filter at [A 22 :GLY]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 19 :VAL]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 287 taken) [A 20 :MET]: n_tries = 4536, n_children = 100, ratio = 0.02205 [coil] Adding residues from [A 19 :VAL] to None to space grid (7 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 21 :SER]: n_tries = 771, n_children = 100, ratio = 0.12970 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 22 :GLY]: n_tries = 355, n_children = 100, ratio = 0.28169 [coil] [A 23 :PRO]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 7 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 205.32 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___....._______...__ ---- progress 38 / 68 [ 55.9%] residues ---- Generating conformations for band: Band: length 5 from residue [A 137 :THR] to [A 141 :GLN] TKGGQ Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___....._______...__ ---- progress 38 / 68 [ 55.9%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 137 :THR]: filter over Heavy atoms -- Resetting filter at [A 138 :LYS]: filter over Heavy atoms -- Resetting filter at [A 139 :GLY]: filter over Heavy atoms -- Resetting filter at [A 140 :GLY]: filter over Heavy atoms -- Resetting filter at [A 141 :GLN]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 136 :GLY]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 225 taken) [A 137 :THR]: n_tries = 5740, n_children = 100, ratio = 0.01742 [coil] Adding residues from [A 136 :GLY] to None to space grid (4 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 138 :LYS]: n_tries = 647, n_children = 100, ratio = 0.15456 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 139 :GLY]: n_tries = 405, n_children = 100, ratio = 0.24691 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 140 :GLY]: n_tries = 3897, n_children = 100, ratio = 0.02566 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 141 :GLN]: n_tries = 351, n_children = 100, ratio = 0.28490 [coil] [A 142 :ASP]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 4 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1170.59 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___TKGGQ_______...__ ---- progress 43 / 68 [ 63.2%] residues ---- Generating conformations for band: Band: length 3 from residue [A 127 :ALA] to [A 129 :ASN] AEN Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______...__..___TKGGQ_______...__ ---- progress 43 / 68 [ 63.2%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 127 :ALA]: filter over Heavy atoms -- Resetting filter at [A 128 :GLU]: filter over Heavy atoms -- Resetting filter at [A 129 :ASN]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 126 :GLN]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 165 taken) [A 127 :ALA]: n_tries = 6110, n_children = 100, ratio = 0.01637 [coil] Adding residues from [A 126 :GLN] to None to space grid (9 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 128 :GLU]: n_tries = 663, n_children = 100, ratio = 0.15083 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 129 :ASN]: n_tries = 1190, n_children = 100, ratio = 0.08403 [coil] [A 130 :MET]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 9 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1070.78 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______AEN__..___TKGGQ_______...__ ---- progress 46 / 68 [ 67.6%] residues ---- Generating conformations for band: Band: length 2 from residue [A 112 :PHE] to [A 113 :GLU] FE Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__..____.._______AEN__..___TKGGQ_______...__ ---- progress 46 / 68 [ 67.6%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 112 :PHE]: filter over Heavy atoms -- Resetting filter at [A 113 :GLU]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 111 :GLU]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 139 taken) [A 112 :PHE]: n_tries = 5046, n_children = 100, ratio = 0.01982 [coil] Adding residues from [A 111 :GLU] to None to space grid (9 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 113 :GLU]: n_tries = 408, n_children = 100, ratio = 0.24510 [coil] [A 114 :SER]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 9 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 255.63 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______...__ ---- progress 48 / 68 [ 70.6%] residues ---- Generating conformations for band: Band: length 7 from residue [A 31 :LEU] to [A 37 :GLU] LQGQDME Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________......._____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______...__ ---- progress 48 / 68 [ 70.6%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 31 :LEU]: filter over Heavy atoms -- Resetting filter at [A 32 :GLN]: filter over Heavy atoms -- Resetting filter at [A 33 :GLY]: filter over Heavy atoms -- Resetting filter at [A 34 :GLN]: filter over Heavy atoms -- Resetting filter at [A 35 :ASP]: filter over Heavy atoms -- Resetting filter at [A 36 :MET]: filter over Heavy atoms -- Resetting filter at [A 37 :GLU]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 30 :HIS]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 365 taken) [A 31 :LEU]: n_tries = 5474, n_children = 100, ratio = 0.01827 [coil] Adding residues from [A 30 :HIS] to None to space grid (10 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 32 :GLN]: n_tries = 7961, n_children = 100, ratio = 0.01256 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 33 :GLY]: n_tries = 7024, n_children = 100, ratio = 0.01424 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 34 :GLN]: n_tries = 4700, n_children = 100, ratio = 0.02128 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 35 :ASP]: n_tries = 49900, n_children = 100, ratio = 0.00200 [coil] Adding residues from [A 31 :LEU] to [A 30 :HIS] to space grid (9 atoms) -- Disabling optional restraint at [A 36 :MET]: mininum sigma over Sidechain heavy atoms is 0.000 [optional= 10.000, disabled] --- cycle 1 : collected 0 children so far --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children --- cycle 6 : filtering children [A 36 :MET]: n_tries = 100000, n_children = 23, ratio = 0.00023 [coil] Adding residues from [A 34 :GLN] to [A 31 :LEU] to space grid (25 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 37 :GLU]: n_tries = 182, n_children = 100, ratio = 0.54945 [coil] [A 38 :GLN]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 44 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 3953.63 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______...__ ---- progress 55 / 68 [ 80.9%] residues ---- Generating conformations for band: Band: length 3 from residue [A 149 :GLN] to [A 151 :VAL] QFV Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______...__ ---- progress 55 / 68 [ 80.9%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 149 :GLN]: filter over Heavy atoms -- Resetting filter at [A 150 :PHE]: filter over Heavy atoms -- Resetting filter at [A 151 :VAL]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 148 :MET]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 231 taken) [A 149 :GLN]: n_tries = 5146, n_children = 100, ratio = 0.01943 [coil] Adding residues from [A 148 :MET] to None to space grid (8 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 150 :PHE]: n_tries = 4871, n_children = 100, ratio = 0.02053 [coil] --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 151 :VAL]: n_tries = 241, n_children = 100, ratio = 0.41494 [coil] [A 152 :SER]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 8 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 376.26 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______QFV__ ---- progress 58 / 68 [ 85.3%] residues ---- Generating conformations for band: Band: length 2 from residue [A 132 :VAL] to [A 133 :PHE] VF Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__..___TKGGQ_______QFV__ ---- progress 58 / 68 [ 85.3%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 132 :VAL]: filter over Heavy atoms -- Resetting filter at [A 133 :PHE]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 131 :PRO]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 125 taken) [A 132 :VAL]: n_tries = 4806, n_children = 100, ratio = 0.02081 [coil] Adding residues from [A 131 :PRO] to None to space grid (7 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 133 :PHE]: n_tries = 468, n_children = 100, ratio = 0.21368 [coil] [A 134 :LEU]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 7 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 393.01 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 60 / 68 [ 88.2%] residues ---- Generating conformations for band: Band: length 2 from residue [A 82 :LEU] to [A 83 :GLU] LE Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____..___..____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 60 / 68 [ 88.2%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 82 :LEU]: filter over Heavy atoms -- Resetting filter at [A 83 :GLU]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 81 :GLN]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 225 taken) [A 82 :LEU]: n_tries = 5474, n_children = 100, ratio = 0.01827 [coil] Adding residues from [A 81 :GLN] to None to space grid (9 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 83 :GLU]: n_tries = 2165, n_children = 100, ratio = 0.04619 [coil] [A 84 :SER]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 9 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 307.06 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___..____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 62 / 68 [ 91.2%] residues ---- Generating conformations for band: Band: length 2 from residue [A 87 :PRO] to [A 88 :LYS] PK Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___..____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 62 / 68 [ 91.2%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 87 :PRO]: filter over Heavy atoms -- Resetting filter at [A 88 :LYS]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 86 :ASP]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 158 taken) [A 87 :PRO]: n_tries = 2414, n_children = 100, ratio = 0.04143 [coil] Adding residues from [A 86 :ASP] to None to space grid (8 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 88 :LYS]: n_tries = 273, n_children = 100, ratio = 0.36630 [coil] [A 89 :ASN]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 8 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 600.80 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___PK____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 64 / 68 [ 94.1%] residues ---- Generating conformations for band: Band: length 2 from residue [A 14 :GLN] to [A 15 :GLN] QQ Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________..____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___PK____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 64 / 68 [ 94.1%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 14 :GLN]: filter over Heavy atoms -- Resetting filter at [A 15 :GLN]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 13 :SER]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 143 taken) [A 14 :GLN]: n_tries = 5146, n_children = 100, ratio = 0.01943 [coil] Adding residues from [A 13 :SER] to None to space grid (6 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 15 :GLN]: n_tries = 1735, n_children = 100, ratio = 0.05764 [coil] [A 16 :LYS]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 6 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1815.68 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________QQ____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___PK____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 66 / 68 [ 97.1%] residues ---- Generating conformations for band: Band: length 2 from residue [A 118 :PRO] to [A 119 :ASN] PN Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________QQ____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___PK____KK__KR__FNKIEINNK__FE____.._______AEN__VF___TKGGQ_______QFV__ ---- progress 66 / 68 [ 97.1%] residues ---- ---------------------------------------- Build population [unique structures] (pass 0) -- Resetting filter at [A 118 :PRO]: filter over Heavy atoms -- Resetting filter at [A 119 :ASN]: filter over Heavy atoms Checking anchor for children... good, there are viable children [A 117 :PHE]: n_tries = 1, n_children = 1, ratio = 1.00000 [coil,fixed-anchor] *** Only one parent: enumerated all children (100 of 122 taken) [A 118 :PRO]: n_tries = 2414, n_children = 100, ratio = 0.04143 [coil] Adding residues from [A 117 :PHE] to None to space grid (11 atoms) --- cycle 1 : filtering children --- cycle 2 : filtering children --- cycle 3 : filtering children --- cycle 4 : filtering children --- cycle 5 : filtering children [A 119 :ASN]: n_tries = 1104, n_children = 100, ratio = 0.09058 [coil] [A 120 :TRP]: n_tries = 100, n_children = 100, ratio = 1.00000 [coil] Removing 11 atoms from space grid Found a fragment: (1 / 1) Search summary: runtime 1463.25 (sec) found 100 fragments this pass rejected 0 because of similarity to previous fragments rejected 0 because of shared parent with previous fragments rejected 0 because of whole model restraint failure accepted 1 for a yield of 1.0% consumed 0 by caller provided routine total of 1 fragments found ---------------------------------------- Pop show progress: APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS _____________QQ____MSG________LQGQDME_____SMSFVQGEESND_______LKEKN______LKDDK____LE___PK____KK__KR__FNKIEINNK__FE____PN_______AEN__VF___TKGGQ_______QFV__ ---- progress 68 / 68 [100.0%] residues ---- Removing 103 atoms from space grid Removing 47 atoms from space grid Removing 48 atoms from space grid Removing 22 atoms from space grid Removing 20 atoms from space grid Removing 87 atoms from space grid Removing 21 atoms from space grid Removing 38 atoms from space grid Removing 25 atoms from space grid Removing 22 atoms from space grid Removing 62 atoms from space grid Removing 30 atoms from space grid Removing 20 atoms from space grid Removing 19 atoms from space grid Removing 17 atoms from space grid Removing 20 atoms from space grid Removing 16 atoms from space grid Assembled 17 bands together to give 68 residues. Constructed 1 of 1 wanted fragments CA trace for target 1 of 1 generated 1 fragment(s) CA trace generation runtime: 25736.400000 (sec) Read 1812 PSA radii entries ---------------------------------------- RAPPER Modelling Summary Structure : refine-0-1.pdb Start : [A 149 :GLN] Stop : [A 151 :VAL] Sequence : QFV Start : [A 137 :THR] Stop : [A 141 :GLN] Sequence : TKGGQ Start : [A 132 :VAL] Stop : [A 133 :PHE] Sequence : VF Start : [A 127 :ALA] Stop : [A 129 :ASN] Sequence : AEN Start : [A 118 :PRO] Stop : [A 119 :ASN] Sequence : PN Start : [A 112 :PHE] Stop : [A 113 :GLU] Sequence : FE Start : [A 101 :PHE] Stop : [A 109 :LYS] Sequence : FNKIEINNK Start : [A 97 :LYS] Stop : [A 98 :ARG] Sequence : KR Start : [A 93 :LYS] Stop : [A 94 :LYS] Sequence : KK Start : [A 87 :PRO] Stop : [A 88 :LYS] Sequence : PK Start : [A 82 :LEU] Stop : [A 83 :GLU] Sequence : LE Start : [A 73 :LEU] Stop : [A 77 :LYS] Sequence : LKDDK Start : [A 62 :LEU] Stop : [A 66 :ASN] Sequence : LKEKN Start : [A 43 :SER] Stop : [A 54 :ASP] Sequence : SMSFVQGEESND Start : [A 31 :LEU] Stop : [A 37 :GLU] Sequence : LQGQDME Start : [A 20 :MET] Stop : [A 22 :GLY] Sequence : MSG Start : [A 14 :GLN] Stop : [A 15 :GLN] Sequence : QQ ---------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Model Name ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Main Chain RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Dihedral RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Local Main Chain RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- All Atom RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Local All Atom RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CA RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Local CA RMSD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Radius of Gyration ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Contacts ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Framework Contacts ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- [Model Name] [Main Chain RMSD] [Dihedral RMSD] [Local Main Chain RMSD] [All Atom RMSD] [Local All Atom RMSD] [CA RMSD] [Local CA RMSD] [Radius of Gyration] [Contacts] [Framework Contacts] native 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16.17 832 74 0 0.95 44.40 0.92 2.21 2.20 0.86 0.82 16.08 688 62 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Overall RAPPER runtime: 25744.60 (sec) = 429.08 (min) = 7.15 (hours)