1 /* minimol.cpp: atomic model data */ 2 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York 3 //L 4 //L This library is free software and is distributed under the terms 5 //L and conditions of version 2.1 of the GNU Lesser General Public 6 //L Licence (LGPL) with the following additional clause: 7 //L 8 //L `You may also combine or link a "work that uses the Library" to 9 //L produce a work containing portions of the Library, and distribute 10 //L that work under terms of your choice, provided that you give 11 //L prominent notice with each copy of the work that the specified 12 //L version of the Library is used in it, and that you include or 13 //L provide public access to the complete corresponding 14 //L machine-readable source code for the Library including whatever 15 //L changes were used in the work. (i.e. If you make changes to the 16 //L Library you must distribute those, but you do not need to 17 //L distribute source or object code to those portions of the work 18 //L not covered by this licence.)' 19 //L 20 //L Note that this clause grants an additional right and does not impose 21 //L any additional restriction, and so does not affect compatibility 22 //L with the GNU General Public Licence (GPL). If you wish to negotiate 23 //L other terms, please contact the maintainer. 24 //L 25 //L You can redistribute it and/or modify the library under the terms of 26 //L the GNU Lesser General Public License as published by the Free Software 27 //L Foundation; either version 2.1 of the License, or (at your option) any 28 //L later version. 29 //L 30 //L This library is distributed in the hope that it will be useful, but 31 //L WITHOUT ANY WARRANTY; without even the implied warranty of 32 //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 33 //L Lesser General Public License for more details. 34 //L 35 //L You should have received a copy of the CCP4 licence and/or GNU 36 //L Lesser General Public License along with this library; if not, write 37 //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. 38 //L The GNU Lesser General Public can also be obtained by writing to the 39 //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, 40 //L MA 02111-1307 USA 41 42 43 #include "minimol_data.h" 44 45 46 namespace clipper { 47 48 49 namespace data { 50 51 52 Rotamer_data rotamer_data_dunbrack[] = { 53 {"ALA", 1, 0, 1.0000, 1," CB ",-0.940,-1.196, 0.000}, 54 {"ARG",16, 0, 0.1099, 7," CB ",-0.939,-1.208, 0.007}, 55 {"ARG",16, 0, 0.1099, 7," CG ",-2.017,-1.162,-1.063}, 56 {"ARG",16, 0, 0.1099, 7," CD ",-2.937,-2.372,-1.071}, 57 {"ARG",16, 0, 0.1099, 7," NE ",-3.939,-2.292,-2.130}, 58 {"ARG",16, 0, 0.1099, 7," CZ ",-4.817,-3.248,-2.399}, 59 {"ARG",16, 0, 0.1099, 7," NH1",-4.823,-4.365,-1.684}, 60 {"ARG",16, 0, 0.1099, 7," NH2",-5.693,-3.090,-3.382}, 61 {"ARG",16, 1, 0.0666, 7," CB ",-0.939,-1.208, 0.007}, 62 {"ARG",16, 1, 0.0666, 7," CG ",-2.007,-1.170,-1.074}, 63 {"ARG",16, 1, 0.0666, 7," CD ",-2.932,-2.375,-1.075}, 64 {"ARG",16, 1, 0.0666, 7," NE ",-2.238,-3.599,-1.465}, 65 {"ARG",16, 1, 0.0666, 7," CZ ",-2.778,-4.809,-1.423}, 66 {"ARG",16, 1, 0.0666, 7," NH1",-4.029,-4.965,-1.009}, 67 {"ARG",16, 1, 0.0666, 7," NH2",-2.072,-5.867,-1.796}, 68 {"ARG",16, 2, 0.0611, 7," CB ",-0.939,-1.208, 0.007}, 69 {"ARG",16, 2, 0.0611, 7," CG ",-2.002,-1.174,-1.079}, 70 {"ARG",16, 2, 0.0611, 7," CD ",-2.913,-2.390,-1.095}, 71 {"ARG",16, 2, 0.0611, 7," NE ",-3.735,-2.475, 0.109}, 72 {"ARG",16, 2, 0.0611, 7," CZ ",-4.472,-3.527, 0.436}, 73 {"ARG",16, 2, 0.0611, 7," NH1",-4.492,-4.595,-0.351}, 74 {"ARG",16, 2, 0.0611, 7," NH2",-5.190,-3.517, 1.550}, 75 {"ARG",16, 3, 0.0602, 7," CB ",-0.939,-1.208, 0.007}, 76 {"ARG",16, 3, 0.0602, 7," CG ",-2.023,-1.158,-1.057}, 77 {"ARG",16, 3, 0.0602, 7," CD ",-2.960,-2.353,-1.046}, 78 {"ARG",16, 3, 0.0602, 7," NE ",-3.928,-2.302,-2.138}, 79 {"ARG",16, 3, 0.0602, 7," CZ ",-5.057,-1.608,-2.102}, 80 {"ARG",16, 3, 0.0602, 7," NH1",-5.367,-0.899,-1.025}, 81 {"ARG",16, 3, 0.0602, 7," NH2",-5.879,-1.619,-3.142}, 82 {"ARG",16, 4, 0.0546, 7," CB ",-0.939,-1.208, 0.008}, 83 {"ARG",16, 4, 0.0546, 7," CG ",-1.888,-1.249, 1.194}, 84 {"ARG",16, 4, 0.0546, 7," CD ",-2.880,-2.399, 1.157}, 85 {"ARG",16, 4, 0.0546, 7," NE ",-3.750,-2.411, 2.330}, 86 {"ARG",16, 4, 0.0546, 7," CZ ",-4.694,-3.315, 2.549}, 87 {"ARG",16, 4, 0.0546, 7," NH1",-4.895,-4.292, 1.673}, 88 {"ARG",16, 4, 0.0546, 7," NH2",-5.439,-3.249, 3.644}, 89 {"ARG",16, 5, 0.0534, 7," CB ",-0.939,-1.208, 0.008}, 90 {"ARG",16, 5, 0.0534, 7," CG ",-2.028,-1.154,-1.052}, 91 {"ARG",16, 5, 0.0534, 7," CD ",-3.091,-2.230,-0.905}, 92 {"ARG",16, 5, 0.0534, 7," NE ",-2.543,-3.570,-1.094}, 93 {"ARG",16, 5, 0.0534, 7," CZ ",-2.396,-4.156,-2.274}, 94 {"ARG",16, 5, 0.0534, 7," NH1",-2.754,-3.520,-3.382}, 95 {"ARG",16, 5, 0.0534, 7," NH2",-1.890,-5.380,-2.352}, 96 {"ARG",16, 6, 0.0480, 7," CB ",-0.939,-1.208, 0.008}, 97 {"ARG",16, 6, 0.0480, 7," CG ",-2.006,-1.171,-1.075}, 98 {"ARG",16, 6, 0.0480, 7," CD ",-2.934,-2.374,-1.073}, 99 {"ARG",16, 6, 0.0480, 7," NE ",-3.958,-2.278,-2.109}, 100 {"ARG",16, 6, 0.0480, 7," CZ ",-3.794,-2.687,-3.359}, 101 {"ARG",16, 6, 0.0480, 7," NH1",-2.642,-3.227,-3.737}, 102 {"ARG",16, 6, 0.0480, 7," NH2",-4.780,-2.560,-4.237}, 103 {"ARG",16, 7, 0.0392, 7," CB ",-0.939,-1.208, 0.008}, 104 {"ARG",16, 7, 0.0392, 7," CG ",-1.995,-1.180,-1.086}, 105 {"ARG",16, 7, 0.0392, 7," CD ",-2.920,-2.385,-1.086}, 106 {"ARG",16, 7, 0.0392, 7," NE ",-3.759,-2.432, 0.108}, 107 {"ARG",16, 7, 0.0392, 7," CZ ",-4.905,-1.779, 0.241}, 108 {"ARG",16, 7, 0.0392, 7," NH1",-5.358,-1.023,-0.751}, 109 {"ARG",16, 7, 0.0392, 7," NH2",-5.603,-1.879, 1.364}, 110 {"ARG",16, 8, 0.0367, 7," CB ",-0.939,-1.208, 0.008}, 111 {"ARG",16, 8, 0.0367, 7," CG ",-1.933,-1.214, 1.158}, 112 {"ARG",16, 8, 0.0367, 7," CD ",-2.916,-2.372, 1.123}, 113 {"ARG",16, 8, 0.0367, 7," NE ",-2.260,-3.655, 1.362}, 114 {"ARG",16, 8, 0.0367, 7," CZ ",-2.830,-4.833, 1.158}, 115 {"ARG",16, 8, 0.0367, 7," NH1",-4.075,-4.900, 0.704}, 116 {"ARG",16, 8, 0.0367, 7," NH2",-2.158,-5.950, 1.404}, 117 {"ARG",16, 9, 0.0321, 7," CB ",-0.939,-1.208, 0.008}, 118 {"ARG",16, 9, 0.0321, 7," CG ",-1.913,-1.230, 1.175}, 119 {"ARG",16, 9, 0.0321, 7," CD ",-2.850,-2.425, 1.179}, 120 {"ARG",16, 9, 0.0321, 7," NE ",-3.754,-2.417, 0.032}, 121 {"ARG",16, 9, 0.0321, 7," CZ ",-4.468,-3.462,-0.361}, 122 {"ARG",16, 9, 0.0321, 7," NH1",-4.391,-4.608, 0.301}, 123 {"ARG",16, 9, 0.0321, 7," NH2",-5.265,-3.364,-1.417}, 124 {"ARG",16,10, 0.0319, 7," CB ",-0.939,-1.208, 0.008}, 125 {"ARG",16,10, 0.0319, 7," CG ",-1.878,-1.256, 1.202}, 126 {"ARG",16,10, 0.0319, 7," CD ",-2.868,-2.409, 1.168}, 127 {"ARG",16,10, 0.0319, 7," NE ",-3.780,-2.383, 2.307}, 128 {"ARG",16,10, 0.0319, 7," CZ ",-3.507,-2.909, 3.493}, 129 {"ARG",16,10, 0.0319, 7," NH1",-2.341,-3.505, 3.703}, 130 {"ARG",16,10, 0.0319, 7," NH2",-4.397,-2.839, 4.473}, 131 {"ARG",16,11, 0.0308, 7," CB ",-0.939,-1.208, 0.008}, 132 {"ARG",16,11, 0.0308, 7," CG ",-1.882,-1.254, 1.199}, 133 {"ARG",16,11, 0.0308, 7," CD ",-2.837,-2.435, 1.190}, 134 {"ARG",16,11, 0.0308, 7," NE ",-2.135,-3.709, 1.314}, 135 {"ARG",16,11, 0.0308, 7," CZ ",-1.706,-4.216, 2.461}, 136 {"ARG",16,11, 0.0308, 7," NH1",-1.909,-3.558, 3.596}, 137 {"ARG",16,11, 0.0308, 7," NH2",-1.075,-5.382, 2.480}, 138 {"ARG",16,12, 0.0292, 7," CB ",-0.939,-1.208, 0.008}, 139 {"ARG",16,12, 0.0292, 7," CG ",-1.909,-1.232, 1.178}, 140 {"ARG",16,12, 0.0292, 7," CD ",-2.849,-2.427, 1.181}, 141 {"ARG",16,12, 0.0292, 7," NE ",-3.759,-2.411, 0.039}, 142 {"ARG",16,12, 0.0292, 7," CZ ",-4.885,-1.715,-0.007}, 143 {"ARG",16,12, 0.0292, 7," NH1",-5.248,-0.968, 1.027}, 144 {"ARG",16,12, 0.0292, 7," NH2",-5.653,-1.760,-1.087}, 145 {"ARG",16,13, 0.0283, 7," CB ",-0.939,-1.208, 0.008}, 146 {"ARG",16,13, 0.0283, 7," CG ",-1.941,-1.222,-1.135}, 147 {"ARG",16,13, 0.0283, 7," CD ",-3.052,-0.194,-1.000}, 148 {"ARG",16,13, 0.0283, 7," NE ",-4.014,-0.279,-2.095}, 149 {"ARG",16,13, 0.0283, 7," CZ ",-5.054, 0.530,-2.238}, 150 {"ARG",16,13, 0.0283, 7," NH1",-5.272, 1.496,-1.355}, 151 {"ARG",16,13, 0.0283, 7," NH2",-5.879, 0.379,-3.265}, 152 {"ARG",16,14, 0.0252, 7," CB ",-0.939,-1.208, 0.008}, 153 {"ARG",16,14, 0.0252, 7," CG ",-1.890,-1.247, 1.193}, 154 {"ARG",16,14, 0.0252, 7," CD ",-2.861,-2.415, 1.171}, 155 {"ARG",16,14, 0.0252, 7," NE ",-3.733,-2.425, 2.343}, 156 {"ARG",16,14, 0.0252, 7," CZ ",-4.864,-1.740, 2.436}, 157 {"ARG",16,14, 0.0252, 7," NH1",-5.270,-0.985, 1.424}, 158 {"ARG",16,14, 0.0252, 7," NH2",-5.594,-1.808, 3.541}, 159 {"ARG",16,15, 0.0237, 7," CB ",-0.939,-1.208, 0.008}, 160 {"ARG",16,15, 0.0237, 7," CG ",-1.949,-1.216,-1.129}, 161 {"ARG",16,15, 0.0237, 7," CD ",-3.023,-0.147,-1.012}, 162 {"ARG",16,15, 0.0237, 7," NE ",-4.031,-0.266,-2.062}, 163 {"ARG",16,15, 0.0237, 7," CZ ",-3.928, 0.291,-3.260}, 164 {"ARG",16,15, 0.0237, 7," NH1",-2.856, 1.009,-3.570}, 165 {"ARG",16,15, 0.0237, 7," NH2",-4.894, 0.131,-4.154}, 166 {"ASN",12, 0, 0.2820, 4," CB ",-0.952,-1.197, 0.006}, 167 {"ASN",12, 0, 0.2820, 4," CG ",-2.060,-1.067,-1.020}, 168 {"ASN",12, 0, 0.2820, 4," OD1",-2.402, 0.037,-1.445}, 169 {"ASN",12, 0, 0.2820, 4," ND2",-2.628,-2.197,-1.425}, 170 {"ASN",12, 1, 0.1860, 4," CB ",-0.952,-1.197, 0.006}, 171 {"ASN",12, 1, 0.1860, 4," CG ",-1.992,-1.122,-1.095}, 172 {"ASN",12, 1, 0.1860, 4," OD1",-2.829,-0.219,-1.113}, 173 {"ASN",12, 1, 0.1860, 4," ND2",-1.944,-2.073,-2.020}, 174 {"ASN",12, 2, 0.0984, 4," CB ",-0.952,-1.197, 0.006}, 175 {"ASN",12, 2, 0.0984, 4," CG ",-1.993,-1.108, 1.105}, 176 {"ASN",12, 2, 0.0984, 4," OD1",-2.320,-0.019, 1.579}, 177 {"ASN",12, 2, 0.0984, 4," ND2",-2.519,-2.255, 1.516}, 178 {"ASN",12, 3, 0.0714, 4," CB ",-0.952,-1.197, 0.006}, 179 {"ASN",12, 3, 0.0714, 4," CG ",-1.970,-1.126, 1.128}, 180 {"ASN",12, 3, 0.0714, 4," OD1",-1.774,-0.416, 2.115}, 181 {"ASN",12, 3, 0.0714, 4," ND2",-3.065,-1.862, 0.980}, 182 {"ASN",12, 4, 0.0705, 4," CB ",-0.952,-1.197, 0.006}, 183 {"ASN",12, 4, 0.0705, 4," CG ",-0.220,-2.524, 0.066}, 184 {"ASN",12, 4, 0.0705, 4," OD1", 1.008,-2.565, 0.131}, 185 {"ASN",12, 4, 0.0705, 4," ND2",-0.974,-3.616, 0.045}, 186 {"ASN",12, 5, 0.0549, 4," CB ",-0.952,-1.197, 0.006}, 187 {"ASN",12, 5, 0.0549, 4," CG ",-1.953,-1.139, 1.143}, 188 {"ASN",12, 5, 0.0549, 4," OD1",-2.749,-0.204, 1.238}, 189 {"ASN",12, 5, 0.0549, 4," ND2",-1.918,-2.141, 2.014}, 190 {"ASN",12, 6, 0.0432, 4," CB ",-0.952,-1.197, 0.006}, 191 {"ASN",12, 6, 0.0432, 4," CG ",-1.928,-1.159, 1.166}, 192 {"ASN",12, 6, 0.0432, 4," OD1",-1.534,-1.274, 2.327}, 193 {"ASN",12, 6, 0.0432, 4," ND2",-3.209,-0.996, 0.857}, 194 {"ASN",12, 7, 0.0416, 4," CB ",-0.952,-1.197, 0.006}, 195 {"ASN",12, 7, 0.0416, 4," CG ",-1.985,-1.128,-1.102}, 196 {"ASN",12, 7, 0.0416, 4," OD1",-1.811,-1.724,-2.165}, 197 {"ASN",12, 7, 0.0416, 4," ND2",-3.067,-0.398,-0.857}, 198 {"ASN",12, 8, 0.0359, 4," CB ",-0.952,-1.197, 0.006}, 199 {"ASN",12, 8, 0.0359, 4," CG ",-0.221,-2.524,-0.046}, 200 {"ASN",12, 8, 0.0359, 4," OD1", 0.618,-2.818, 0.806}, 201 {"ASN",12, 8, 0.0359, 4," ND2",-0.536,-3.334,-1.049}, 202 {"ASN",12, 9, 0.0309, 4," CB ",-0.952,-1.197, 0.006}, 203 {"ASN",12, 9, 0.0309, 4," CG ",-1.888,-1.191, 1.200}, 204 {"ASN",12, 9, 0.0309, 4," OD1",-1.820,-2.068, 2.060}, 205 {"ASN",12, 9, 0.0309, 4," ND2",-2.767,-0.198, 1.257}, 206 {"ASN",12,10, 0.0304, 4," CB ",-0.952,-1.197, 0.006}, 207 {"ASN",12,10, 0.0304, 4," CG ",-1.977,-1.134,-1.109}, 208 {"ASN",12,10, 0.0304, 4," OD1",-2.296,-2.147,-1.732}, 209 {"ASN",12,10, 0.0304, 4," ND2",-2.499, 0.059,-1.366}, 210 {"ASN",12,11, 0.0260, 4," CB ",-0.952,-1.197, 0.006}, 211 {"ASN",12,11, 0.0260, 4," CG ",-0.220,-2.524, 0.064}, 212 {"ASN",12,11, 0.0260, 4," OD1", 0.653,-2.800,-0.759}, 213 {"ASN",12,11, 0.0260, 4," ND2",-0.574,-3.353, 1.039}, 214 {"ASP", 8, 0, 0.3087, 4," CB ",-0.939,-1.208, 0.006}, 215 {"ASP", 8, 0, 0.3087, 4," CG ",-2.062,-1.078,-1.004}, 216 {"ASP", 8, 0, 0.3087, 4," OD1",-2.259, 0.034,-1.536}, 217 {"ASP", 8, 0, 0.3087, 4," OD2",-2.798,-2.034,-1.328}, 218 {"ASP", 8, 1, 0.1945, 4," CB ",-0.939,-1.208, 0.006}, 219 {"ASP", 8, 1, 0.1945, 4," CG ",-1.964,-1.155,-1.109}, 220 {"ASP", 8, 1, 0.1945, 4," OD1",-2.622,-0.105,-1.264}, 221 {"ASP", 8, 1, 0.1945, 4," OD2",-2.178,-2.113,-1.882}, 222 {"ASP", 8, 2, 0.1761, 4," CB ",-0.939,-1.208, 0.006}, 223 {"ASP", 8, 2, 0.1761, 4," CG ",-1.945,-1.157, 1.139}, 224 {"ASP", 8, 2, 0.1761, 4," OD1",-1.903,-0.190, 1.929}, 225 {"ASP", 8, 2, 0.1761, 4," OD2",-2.814,-2.036, 1.318}, 226 {"ASP", 8, 3, 0.1097, 4," CB ",-0.939,-1.208, 0.006}, 227 {"ASP", 8, 3, 0.1097, 4," CG ",-0.191,-2.526, 0.032}, 228 {"ASP", 8, 3, 0.1097, 4," OD1", 1.057,-2.502, 0.069}, 229 {"ASP", 8, 3, 0.1097, 4," OD2",-0.767,-3.635, 0.019}, 230 {"ASP", 8, 4, 0.0872, 4," CB ",-0.939,-1.208, 0.006}, 231 {"ASP", 8, 4, 0.0872, 4," CG ",-1.924,-1.173, 1.158}, 232 {"ASP", 8, 4, 0.0872, 4," OD1",-2.693,-0.193, 1.254}, 233 {"ASP", 8, 4, 0.0872, 4," OD2",-2.003,-2.079, 2.014}, 234 {"ASP", 8, 5, 0.0493, 4," CB ",-0.939,-1.208, 0.006}, 235 {"ASP", 8, 5, 0.0493, 4," CG ",-2.011,-1.105, 1.073}, 236 {"ASP", 8, 5, 0.0493, 4," OD1",-1.657,-0.939, 2.259}, 237 {"ASP", 8, 5, 0.0493, 4," OD2",-3.232,-1.177, 0.819}, 238 {"ASP", 8, 6, 0.0347, 4," CB ",-0.939,-1.208, 0.006}, 239 {"ASP", 8, 6, 0.0347, 4," CG ",-0.191,-2.526, 0.029}, 240 {"ASP", 8, 6, 0.0347, 4," OD1", 0.647,-2.751,-0.869}, 241 {"ASP", 8, 6, 0.0347, 4," OD2",-0.374,-3.397, 0.907}, 242 {"ASP", 8, 7, 0.0208, 4," CB ",-0.939,-1.208, 0.006}, 243 {"ASP", 8, 7, 0.0208, 4," CG ",-0.195,-2.524,-0.100}, 244 {"ASP", 8, 7, 0.0208, 4," OD1", 0.712,-2.764, 0.725}, 245 {"ASP", 8, 7, 0.0208, 4," OD2",-0.448,-3.380,-0.974}, 246 {"CYS", 3, 0, 0.5664, 2," CB ",-0.940,-1.207, 0.007}, 247 {"CYS", 3, 0, 0.5664, 2," SG ",-2.165,-1.207,-1.322}, 248 {"CYS", 3, 1, 0.2742, 2," CB ",-0.940,-1.207, 0.007}, 249 {"CYS", 3, 1, 0.2742, 2," SG ",-2.064,-1.270, 1.421}, 250 {"CYS", 3, 2, 0.1594, 2," CB ",-0.940,-1.207, 0.007}, 251 {"CYS", 3, 2, 0.1594, 2," SG ",-0.101,-2.807, 0.069}, 252 {"GLN",13, 0, 0.1853, 5," CB ",-0.940,-1.207, 0.006}, 253 {"GLN",13, 0, 0.1853, 5," CG ",-2.016,-1.163,-1.066}, 254 {"GLN",13, 0, 0.1853, 5," CD ",-2.891,-2.400,-1.067}, 255 {"GLN",13, 0, 0.1853, 5," OE1",-2.682,-3.315,-0.270}, 256 {"GLN",13, 0, 0.1853, 5," NE2",-3.874,-2.431,-1.962}, 257 {"GLN",13, 1, 0.1466, 5," CB ",-0.940,-1.207, 0.006}, 258 {"GLN",13, 1, 0.1466, 5," CG ",-1.953,-1.212,-1.126}, 259 {"GLN",13, 1, 0.1466, 5," CD ",-2.911,-0.039,-1.058}, 260 {"GLN",13, 1, 0.1466, 5," OE1",-3.449, 0.268, 0.006}, 261 {"GLN",13, 1, 0.1466, 5," NE2",-3.125, 0.619,-2.193}, 262 {"GLN",13, 2, 0.0949, 5," CB ",-0.940,-1.207, 0.006}, 263 {"GLN",13, 2, 0.0949, 5," CG ",-1.888,-1.251, 1.193}, 264 {"GLN",13, 2, 0.0949, 5," CD ",-2.846,-2.423, 1.132}, 265 {"GLN",13, 2, 0.0949, 5," OE1",-2.794,-3.227, 0.202}, 266 {"GLN",13, 2, 0.0949, 5," NE2",-3.725,-2.523, 2.125}, 267 {"GLN",13, 3, 0.0906, 5," CB ",-0.940,-1.207, 0.006}, 268 {"GLN",13, 3, 0.0906, 5," CG ",-2.005,-1.171,-1.077}, 269 {"GLN",13, 3, 0.0906, 5," CD ",-2.921,-2.377,-1.035}, 270 {"GLN",13, 3, 0.0906, 5," OE1",-2.543,-3.466,-1.469}, 271 {"GLN",13, 3, 0.0906, 5," NE2",-4.129,-2.188,-0.513}, 272 {"GLN",13, 4, 0.0788, 5," CB ",-0.940,-1.207, 0.006}, 273 {"GLN",13, 4, 0.0788, 5," CG ",-1.990,-1.183,-1.092}, 274 {"GLN",13, 4, 0.0788, 5," CD ",-2.919,-2.379,-1.038}, 275 {"GLN",13, 4, 0.0788, 5," OE1",-3.803,-2.448,-0.185}, 276 {"GLN",13, 4, 0.0788, 5," NE2",-2.721,-3.325,-1.952}, 277 {"GLN",13, 5, 0.0776, 5," CB ",-0.940,-1.207, 0.006}, 278 {"GLN",13, 5, 0.0776, 5," CG ",-1.902,-1.239, 1.182}, 279 {"GLN",13, 5, 0.0776, 5," CD ",-2.901,-0.100, 1.151}, 280 {"GLN",13, 5, 0.0776, 5," OE1",-3.472, 0.205, 0.104}, 281 {"GLN",13, 5, 0.0776, 5," NE2",-3.114, 0.533, 2.300}, 282 {"GLN",13, 6, 0.0448, 5," CB 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OG1",-1.810,-1.160,-1.133}, 677 {"THR", 3, 1, 0.4364, 3," CG2",-1.910,-1.133, 1.182}, 678 {"THR", 3, 2, 0.0751, 3," CB ",-0.946,-1.215, 0.008}, 679 {"THR", 3, 2, 0.0751, 3," OG1",-1.849,-1.114, 1.115}, 680 {"THR", 3, 2, 0.0751, 3," CG2",-0.173,-2.491, 0.303}, 681 {"TRP", 8, 0, 0.3081,10," CB ",-0.938,-1.209, 0.008}, 682 {"TRP", 8, 0, 0.3081,10," CG ",-1.992,-1.157,-1.056}, 683 {"TRP", 8, 0, 0.3081,10," CD1",-1.984,-1.813,-2.254}, 684 {"TRP", 8, 0, 0.3081,10," CD2",-3.212,-0.408,-1.020}, 685 {"TRP", 8, 0, 0.3081,10," NE1",-3.121,-1.516,-2.964}, 686 {"TRP", 8, 0, 0.3081,10," CE2",-3.893,-0.656,-2.229}, 687 {"TRP", 8, 0, 0.3081,10," CE3",-3.801, 0.453,-0.088}, 688 {"TRP", 8, 0, 0.3081,10," CZ2",-5.126,-0.079,-2.526}, 689 {"TRP", 8, 0, 0.3081,10," CZ3",-5.025, 1.025,-0.385}, 690 {"TRP", 8, 0, 0.3081,10," CH2",-5.673, 0.756,-1.594}, 691 {"TRP", 8, 1, 0.1621,10," CB ",-0.938,-1.209, 0.008}, 692 {"TRP", 8, 1, 0.1621,10," CG ",-1.862,-1.242, 1.188}, 693 {"TRP", 8, 1, 0.1621,10," CD1",-1.767,-2.050, 2.285}, 694 {"TRP", 8, 1, 0.1621,10," CD2",-3.024,-0.430, 1.390}, 695 {"TRP", 8, 1, 0.1621,10," NE1",-2.798,-1.792, 3.154}, 696 {"TRP", 8, 1, 0.1621,10," CE2",-3.584,-0.800, 2.630}, 697 {"TRP", 8, 1, 0.1621,10," CE3",-3.654, 0.576, 0.648}, 698 {"TRP", 8, 1, 0.1621,10," CZ2",-4.736,-0.203, 3.140}, 699 {"TRP", 8, 1, 0.1621,10," CZ3",-4.796, 1.167, 1.157}, 700 {"TRP", 8, 1, 0.1621,10," CH2",-5.324, 0.775, 2.390}, 701 {"TRP", 8, 2, 0.1302,10," CB ",-0.938,-1.209, 0.008}, 702 {"TRP", 8, 2, 0.1302,10," CG ",-1.821,-1.274, 1.217}, 703 {"TRP", 8, 2, 0.1302,10," CD1",-3.018,-0.643, 1.396}, 704 {"TRP", 8, 2, 0.1302,10," CD2",-1.577,-2.014, 2.420}, 705 {"TRP", 8, 2, 0.1302,10," NE1",-3.532,-0.942, 2.634}, 706 {"TRP", 8, 2, 0.1302,10," CE2",-2.667,-1.783, 3.283}, 707 {"TRP", 8, 2, 0.1302,10," CE3",-0.544,-2.849, 2.859}, 708 {"TRP", 8, 2, 0.1302,10," CZ2",-2.752,-2.355, 4.551}, 709 {"TRP", 8, 2, 0.1302,10," CZ3",-0.631,-3.416, 4.117}, 710 {"TRP", 8, 2, 0.1302,10," CH2",-1.727,-3.166, 4.948}, 711 {"TRP", 8, 3, 0.1302,10," CB ",-0.938,-1.209, 0.008}, 712 {"TRP", 8, 3, 0.1302,10," CG ",-2.009,-1.143,-1.038}, 713 {"TRP", 8, 3, 0.1302,10," CD1",-2.256,-0.112,-1.898}, 714 {"TRP", 8, 3, 0.1302,10," CD2",-2.979,-2.153,-1.337}, 715 {"TRP", 8, 3, 0.1302,10," NE1",-3.321,-0.417,-2.710}, 716 {"TRP", 8, 3, 0.1302,10," CE2",-3.783,-1.665,-2.388}, 717 {"TRP", 8, 3, 0.1302,10," CE3",-3.255,-3.425,-0.822}, 718 {"TRP", 8, 3, 0.1302,10," CZ2",-4.836,-2.401,-2.929}, 719 {"TRP", 8, 3, 0.1302,10," CZ3",-4.301,-4.152,-1.362}, 720 {"TRP", 8, 3, 0.1302,10," CH2",-5.077,-3.638,-2.404}, 721 {"TRP", 8, 4, 0.0992,10," CB ",-0.938,-1.209, 0.008}, 722 {"TRP", 8, 4, 0.0992,10," CG ",-0.220,-2.524, 0.002}, 723 {"TRP", 8, 4, 0.0992,10," CD1", 0.167,-3.245,-1.091}, 724 {"TRP", 8, 4, 0.0992,10," CD2", 0.201,-3.278, 1.145}, 725 {"TRP", 8, 4, 0.0992,10," NE1", 0.798,-4.400,-0.699}, 726 {"TRP", 8, 4, 0.0992,10," CE2", 0.834,-4.445, 0.670}, 727 {"TRP", 8, 4, 0.0992,10," CE3", 0.106,-3.088, 2.528}, 728 {"TRP", 8, 4, 0.0992,10," CZ2", 1.366,-5.409, 1.523}, 729 {"TRP", 8, 4, 0.0992,10," CZ3", 0.635,-4.047, 3.373}, 730 {"TRP", 8, 4, 0.0992,10," CH2", 1.257,-5.192, 2.868}, 731 {"TRP", 8, 5, 0.0581,10," CB ",-0.938,-1.209, 0.008}, 732 {"TRP", 8, 5, 0.0581,10," CG ",-1.897,-1.215, 1.159}, 733 {"TRP", 8, 5, 0.0581,10," CD1",-2.233,-0.158, 1.956}, 734 {"TRP", 8, 5, 0.0581,10," CD2",-2.649,-2.334, 1.645}, 735 {"TRP", 8, 5, 0.0581,10," NE1",-3.143,-0.550, 2.906}, 736 {"TRP", 8, 5, 0.0581,10," CE2",-3.417,-1.882, 2.738}, 737 {"TRP", 8, 5, 0.0581,10," CE3",-2.751,-3.678, 1.269}, 738 {"TRP", 8, 5, 0.0581,10," CZ2",-4.270,-2.721, 3.452}, 739 {"TRP", 8, 5, 0.0581,10," CZ3",-3.598,-4.508, 1.980}, 740 {"TRP", 8, 5, 0.0581,10," CH2",-4.346,-4.027, 3.058}, 741 {"TRP", 8, 6, 0.0532,10," CB ",-0.938,-1.209, 0.008}, 742 {"TRP", 8, 6, 0.0532,10," CG ",-0.220,-2.524, 0.009}, 743 {"TRP", 8, 6, 0.0532,10," CD1", 0.193,-3.235, 1.100}, 744 {"TRP", 8, 6, 0.0532,10," CD2", 0.171,-3.290,-1.137}, 745 {"TRP", 8, 6, 0.0532,10," NE1", 0.817,-4.392, 0.703}, 746 {"TRP", 8, 6, 0.0532,10," CE2", 0.817,-4.451,-0.666}, 747 {"TRP", 8, 6, 0.0532,10," CE3", 0.044,-3.112,-2.519}, 748 {"TRP", 8, 6, 0.0532,10," CZ2", 1.329,-5.423,-1.523}, 749 {"TRP", 8, 6, 0.0532,10," CZ3", 0.553,-4.078,-3.367}, 750 {"TRP", 8, 6, 0.0532,10," CH2", 1.187,-5.218,-2.866}, 751 {"TRP", 8, 7, 0.0532,10," CB ",-0.938,-1.209, 0.008}, 752 {"TRP", 8, 7, 0.0532,10," CG ",-2.030,-1.126,-1.014}, 753 {"TRP", 8, 7, 0.0532,10," CD1",-3.285,-0.617,-0.838}, 754 {"TRP", 8, 7, 0.0532,10," CD2",-1.966,-1.567,-2.376}, 755 {"TRP", 8, 7, 0.0532,10," NE1",-4.004,-0.715,-2.004}, 756 {"TRP", 8, 7, 0.0532,10," CE2",-3.218,-1.294,-2.965}, 757 {"TRP", 8, 7, 0.0532,10," CE3",-0.977,-2.168,-3.162}, 758 {"TRP", 8, 7, 0.0532,10," CZ2",-3.503,-1.599,-4.294}, 759 {"TRP", 8, 7, 0.0532,10," CZ3",-1.263,-2.470,-4.481}, 760 {"TRP", 8, 7, 0.0532,10," CH2",-2.515,-2.185,-5.033}, 761 {"TYR", 4, 0, 0.4735, 8," CB ",-0.940,-1.206, 0.008}, 762 {"TYR", 4, 0, 0.4735, 8," CG ",-1.983,-1.178,-1.087}, 763 {"TYR", 4, 0, 0.4735, 8," CD1",-3.154,-0.444,-0.938}, 764 {"TYR", 4, 0, 0.4735, 8," CD2",-1.797,-1.885,-2.266}, 765 {"TYR", 4, 0, 0.4735, 8," CE1",-4.110,-0.416,-1.935}, 766 {"TYR", 4, 0, 0.4735, 8," CE2",-2.749,-1.863,-3.269}, 767 {"TYR", 4, 0, 0.4735, 8," CZ ",-3.901,-1.126,-3.099}, 768 {"TYR", 4, 0, 0.4735, 8," OH ",-4.852,-1.102,-4.093}, 769 {"TYR", 4, 1, 0.3248, 8," CB ",-0.940,-1.206, 0.008}, 770 {"TYR", 4, 1, 0.3248, 8," CG ",-1.838,-1.275, 1.223}, 771 {"TYR", 4, 1, 0.3248, 8," CD1",-2.963,-0.466, 1.326}, 772 {"TYR", 4, 1, 0.3248, 8," CD2",-1.561,-2.149, 2.265}, 773 {"TYR", 4, 1, 0.3248, 8," CE1",-3.786,-0.525, 2.434}, 774 {"TYR", 4, 1, 0.3248, 8," CE2",-2.380,-2.215, 3.378}, 775 {"TYR", 4, 1, 0.3248, 8," CZ ",-3.490,-1.403, 3.456}, 776 {"TYR", 4, 1, 0.3248, 8," OH ",-4.307,-1.463, 4.562}, 777 {"TYR", 4, 2, 0.1159, 8," CB ",-0.940,-1.206, 0.008}, 778 {"TYR", 4, 2, 0.1159, 8," CG ",-0.227,-2.539, 0.059}, 779 {"TYR", 4, 2, 0.1159, 8," CD1", 0.141,-3.196,-1.108}, 780 {"TYR", 4, 2, 0.1159, 8," CD2", 0.076,-3.138, 1.274}, 781 {"TYR", 4, 2, 0.1159, 8," CE1", 0.792,-4.414,-1.066}, 782 {"TYR", 4, 2, 0.1159, 8," CE2", 0.727,-4.358, 1.325}, 783 {"TYR", 4, 2, 0.1159, 8," CZ ", 1.083,-4.989, 0.153}, 784 {"TYR", 4, 2, 0.1159, 8," OH ", 1.730,-6.203, 0.198}, 785 {"TYR", 4, 3, 0.0653, 8," CB ",-0.940,-1.206, 0.008}, 786 {"TYR", 4, 3, 0.0653, 8," CG ",-2.004,-1.162,-1.066}, 787 {"TYR", 4, 3, 0.0653, 8," CD1",-2.304, 0.025,-1.724}, 788 {"TYR", 4, 3, 0.0653, 8," CD2",-2.707,-2.305,-1.420}, 789 {"TYR", 4, 3, 0.0653, 8," CE1",-3.276, 0.070,-2.705}, 790 {"TYR", 4, 3, 0.0653, 8," CE2",-3.681,-2.268,-2.401}, 791 {"TYR", 4, 3, 0.0653, 8," CZ ",-3.960,-1.080,-3.040}, 792 {"TYR", 4, 3, 0.0653, 8," OH ",-4.929,-1.037,-4.016}, 793 {"VAL", 3, 0, 0.7390, 3," CB ",-0.945,-1.215, 0.038}, 794 {"VAL", 3, 0, 0.7390, 3," CG1",-1.718,-1.247, 1.347}, 795 {"VAL", 3, 0, 0.7390, 3," CG2",-1.895,-1.189,-1.149}, 796 {"VAL", 3, 1, 0.1870, 3," CB ",-0.945,-1.215, 0.038}, 797 {"VAL", 3, 1, 0.1870, 3," CG1",-1.904,-1.181,-1.141}, 798 {"VAL", 3, 1, 0.1870, 3," CG2",-0.147,-2.510, 0.049}, 799 {"VAL", 3, 2, 0.0740, 3," CB ",-0.945,-1.215, 0.038}, 800 {"VAL", 3, 2, 0.0740, 3," CG1",-0.149,-2.505, 0.153}, 801 {"VAL", 3, 2, 0.0740, 3," CG2",-1.933,-1.086, 1.188}}; 802 int rotamer_data_dunbrack_size = sizeof( rotamer_data_dunbrack ) / sizeof( rotamer_data_dunbrack[0] ); 803 804 805 Rotamer_data rotamer_data_richardson[] = { 806 {"ALA", 1, 0, 1.0000, 1," CB ",-0.940,-1.196, 0.000}, 807 {"ARG",19, 0, 0.1157, 7," CB ",-0.939,-1.208, 0.007}, 808 {"ARG",19, 0, 0.1157, 7," CG ",-2.007,-1.170,-1.074}, 809 {"ARG",19, 0, 0.1157, 7," CD ",-2.970,-2.346,-1.037}, 810 {"ARG",19, 0, 0.1157, 7," NE ",-3.931,-2.301,-2.135}, 811 {"ARG",19, 0, 0.1157, 7," CZ ",-4.804,-3.262,-2.400}, 812 {"ARG",19, 0, 0.1157, 7," NH1",-4.845,-4.351,-1.643}, 813 {"ARG",19, 0, 0.1157, 7," NH2",-5.642,-3.137,-3.421}, 814 {"ARG",19, 1, 0.0702, 7," CB ",-0.939,-1.208, 0.007}, 815 {"ARG",19, 1, 0.0702, 7," CG ",-2.036,-1.147,-1.043}, 816 {"ARG",19, 1, 0.0702, 7," CD ",-3.144,-2.169,-0.844}, 817 {"ARG",19, 1, 0.0702, 7," NE ",-2.651,-3.539,-0.951}, 818 {"ARG",19, 1, 0.0702, 7," CZ ",-2.531,-4.201,-2.093}, 819 {"ARG",19, 1, 0.0702, 7," NH1",-2.866,-3.619,-3.238}, 820 {"ARG",19, 1, 0.0702, 7," NH2",-2.074,-5.446,-2.097}, 821 {"ARG",19, 2, 0.0689, 7," CB ",-0.939,-1.208, 0.007}, 822 {"ARG",19, 2, 0.0689, 7," CG ",-1.992,-1.182,-1.089}, 823 {"ARG",19, 2, 0.0689, 7," CD ",-2.970,-2.345,-1.038}, 824 {"ARG",19, 2, 0.0689, 7," NE ",-3.945,-2.288,-2.123}, 825 {"ARG",19, 2, 0.0689, 7," CZ ",-5.052,-1.559,-2.092}, 826 {"ARG",19, 2, 0.0689, 7," NH1",-5.330,-0.815,-1.029}, 827 {"ARG",19, 2, 0.0689, 7," NH2",-5.884,-1.568,-3.126}, 828 {"ARG",19, 3, 0.0624, 7," CB ",-0.939,-1.208, 0.007}, 829 {"ARG",19, 3, 0.0624, 7," CG ",-2.022,-1.158,-1.058}, 830 {"ARG",19, 3, 0.0624, 7," CD ",-2.849,-2.430,-1.163}, 831 {"ARG",19, 3, 0.0624, 7," NE ",-2.044,-3.574,-1.580}, 832 {"ARG",19, 3, 0.0624, 7," CZ ",-2.522,-4.799,-1.748}, 833 {"ARG",19, 3, 0.0624, 7," NH1",-3.809,-5.046,-1.538}, 834 {"ARG",19, 3, 0.0624, 7," NH2",-1.716,-5.781,-2.129}, 835 {"ARG",19, 4, 0.0585, 7," CB ",-0.939,-1.208, 0.007}, 836 {"ARG",19, 4, 0.0585, 7," CG ",-1.977,-1.194,-1.103}, 837 {"ARG",19, 4, 0.0585, 7," CD ",-2.848,-2.439,-1.156}, 838 {"ARG",19, 4, 0.0585, 7," NE ",-3.668,-2.584, 0.043}, 839 {"ARG",19, 4, 0.0585, 7," CZ ",-4.429,-3.638, 0.302}, 840 {"ARG",19, 4, 0.0585, 7," NH1",-4.476,-4.651,-0.554}, 841 {"ARG",19, 4, 0.0585, 7," NH2",-5.143,-3.685, 1.419}, 842 {"ARG",19, 5, 0.0442, 7," CB ",-0.939,-1.208, 0.007}, 843 {"ARG",19, 5, 0.0442, 7," CG ",-1.853,-1.275, 1.220}, 844 {"ARG",19, 5, 0.0442, 7," CD ",-2.836,-2.435, 1.193}, 845 {"ARG",19, 5, 0.0442, 7," NE ",-2.160,-3.727, 1.258}, 846 {"ARG",19, 5, 0.0442, 7," CZ ",-1.755,-4.301, 2.381}, 847 {"ARG",19, 5, 0.0442, 7," NH1",-1.959,-3.700, 3.547}, 848 {"ARG",19, 5, 0.0442, 7," NH2",-1.147,-5.480, 2.346}, 849 {"ARG",19, 6, 0.0429, 7," CB ",-0.939,-1.208, 0.007}, 850 {"ARG",19, 6, 0.0429, 7," CG ",-1.853,-1.275, 1.220}, 851 {"ARG",19, 6, 0.0429, 7," CD ",-2.836,-2.435, 1.193}, 852 {"ARG",19, 6, 0.0429, 7," NE ",-3.706,-2.443, 2.366}, 853 {"ARG",19, 6, 0.0429, 7," CZ ",-4.768,-3.224, 2.500}, 854 {"ARG",19, 6, 0.0429, 7," NH1",-5.097,-4.072, 1.533}, 855 {"ARG",19, 6, 0.0429, 7," NH2",-5.504,-3.164, 3.602}, 856 {"ARG",19, 7, 0.0429, 7," CB ",-0.939,-1.208, 0.007}, 857 {"ARG",19, 7, 0.0429, 7," CG ",-2.007,-1.170,-1.074}, 858 {"ARG",19, 7, 0.0429, 7," CD ",-2.910,-2.393,-1.098}, 859 {"ARG",19, 7, 0.0429, 7," NE ",-3.932,-2.299,-2.136}, 860 {"ARG",19, 7, 0.0429, 7," CZ ",-3.733,-2.614,-3.407}, 861 {"ARG",19, 7, 0.0429, 7," NH1",-2.546,-3.052,-3.807}, 862 {"ARG",19, 7, 0.0429, 7," NH2",-4.721,-2.497,-4.285}, 863 {"ARG",19, 8, 0.0364, 7," CB ",-0.939,-1.208, 0.007}, 864 {"ARG",19, 8, 0.0364, 7," CG ",-1.870,-1.262, 1.208}, 865 {"ARG",19, 8, 0.0364, 7," CD ",-2.770,-2.487, 1.241}, 866 {"ARG",19, 8, 0.0364, 7," NE ",-2.008,-3.723, 1.398}, 867 {"ARG",19, 8, 0.0364, 7," CZ ",-2.481,-4.929, 1.121}, 868 {"ARG",19, 8, 0.0364, 7," NH1",-3.719,-5.071, 0.665}, 869 {"ARG",19, 8, 0.0364, 7," NH2",-1.716,-6.000, 1.295}, 870 {"ARG",19, 9, 0.0338, 7," CB ",-0.939,-1.208, 0.007}, 871 {"ARG",19, 9, 0.0338, 7," CG ",-1.853,-1.275, 1.220}, 872 {"ARG",19, 9, 0.0338, 7," CD ",-2.803,-2.462, 1.216}, 873 {"ARG",19, 9, 0.0338, 7," NE ",-3.659,-2.482, 2.399}, 874 {"ARG",19, 9, 0.0338, 7," CZ ",-3.316,-3.027, 3.557}, 875 {"ARG",19, 9, 0.0338, 7," NH1",-2.127,-3.599, 3.698}, 876 {"ARG",19, 9, 0.0338, 7," NH2",-4.159,-3.001, 4.581}, 877 {"ARG",19,10, 0.0325, 7," CB ",-0.939,-1.208, 0.007}, 878 {"ARG",19,10, 0.0325, 7," CG ",-1.919,-1.224, 1.170}, 879 {"ARG",19,10, 0.0325, 7," CD ",-2.820,-2.448, 1.205}, 880 {"ARG",19,10, 0.0325, 7," NE ",-3.719,-2.500, 0.056}, 881 {"ARG",19,10, 0.0325, 7," CZ ",-4.879,-1.863,-0.011}, 882 {"ARG",19,10, 0.0325, 7," NH1",-5.288,-1.116, 1.006}, 883 {"ARG",19,10, 0.0325, 7," NH2",-5.634,-1.968,-1.097}, 884 {"ARG",19,11, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, 885 {"ARG",19,11, 0.0286, 7," CG ",-1.785,-1.328, 1.265}, 886 {"ARG",19,11, 0.0286, 7," CD ",-2.765,-0.182, 1.465}, 887 {"ARG",19,11, 0.0286, 7," NE ",-3.553,-0.342, 2.683}, 888 {"ARG",19,11, 0.0286, 7," CZ ",-3.160, 0.061, 3.883}, 889 {"ARG",19,11, 0.0286, 7," NH1",-1.984, 0.656, 4.033}, 890 {"ARG",19,11, 0.0286, 7," NH2",-3.943,-0.127, 4.938}, 891 {"ARG",19,12, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, 892 {"ARG",19,12, 0.0286, 7," CG ",-1.820,-1.301, 1.243}, 893 {"ARG",19,12, 0.0286, 7," CD ",-2.737,-0.105, 1.443}, 894 {"ARG",19,12, 0.0286, 7," NE ",-3.594,-0.262, 2.615}, 895 {"ARG",19,12, 0.0286, 7," CZ ",-4.241, 0.733, 3.203}, 896 {"ARG",19,12, 0.0286, 7," NH1",-4.136, 1.968, 2.729}, 897 {"ARG",19,12, 0.0286, 7," NH2",-5.000, 0.498, 4.266}, 898 {"ARG",19,13, 0.0286, 7," CB ",-0.939,-1.208, 0.007}, 899 {"ARG",19,13, 0.0286, 7," CG ",-1.919,-1.224, 1.170}, 900 {"ARG",19,13, 0.0286, 7," CD ",-2.915,-2.372, 1.126}, 901 {"ARG",19,13, 0.0286, 7," NE ",-3.818,-2.358, 2.273}, 902 {"ARG",19,13, 0.0286, 7," CZ ",-4.913,-1.617, 2.350}, 903 {"ARG",19,13, 0.0286, 7," NH1",-5.253,-0.824, 1.341}, 904 {"ARG",19,13, 0.0286, 7," NH2",-5.677,-1.667, 3.434}, 905 {"ARG",19,14, 0.0260, 7," CB ",-0.939,-1.208, 0.007}, 906 {"ARG",19,14, 0.0260, 7," CG ",-0.227,-2.546, 0.116}, 907 {"ARG",19,14, 0.0260, 7," CD ",-1.150,-3.751, 0.027}, 908 {"ARG",19,14, 0.0260, 7," NE ",-0.427,-5.009, 0.184}, 909 {"ARG",19,14, 0.0260, 7," CZ ", 0.215,-5.626,-0.797}, 910 {"ARG",19,14, 0.0260, 7," NH1", 0.232,-5.100,-2.016}, 911 {"ARG",19,14, 0.0260, 7," NH2", 0.847,-6.769,-0.565}, 912 {"ARG",19,15, 0.0247, 7," CB ",-0.939,-1.208, 0.007}, 913 {"ARG",19,15, 0.0247, 7," CG ",-2.036,-1.147,-1.043}, 914 {"ARG",19,15, 0.0247, 7," CD ",-2.926,-2.379,-1.084}, 915 {"ARG",19,15, 0.0247, 7," NE ",-3.680,-2.552, 0.154}, 916 {"ARG",19,15, 0.0247, 7," CZ 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0.011,-1.286}, 968 {"ASP", 5, 0, 0.5330, 4," CB ",-0.939,-1.208, 0.006}, 969 {"ASP", 5, 0, 0.5330, 4," CG ",-2.047,-1.090,-1.022}, 970 {"ASP", 5, 0, 0.5330, 4," OD1",-2.264, 0.026,-1.538}, 971 {"ASP", 5, 0, 0.5330, 4," OD2",-2.752,-2.059,-1.376}, 972 {"ASP", 5, 1, 0.2146, 4," CB ",-0.939,-1.208, 0.006}, 973 {"ASP", 5, 1, 0.2146, 4," CG ",-1.885,-1.202, 1.191}, 974 {"ASP", 5, 1, 0.2146, 4," OD1",-1.825,-0.250, 1.997}, 975 {"ASP", 5, 1, 0.2146, 4," OD2",-2.722,-2.106, 1.397}, 976 {"ASP", 5, 2, 0.0994, 4," CB ",-0.939,-1.208, 0.006}, 977 {"ASP", 5, 2, 0.0994, 4," CG ",-0.191,-2.526,-0.005}, 978 {"ASP", 5, 2, 0.0994, 4," OD1", 1.054,-2.504,-0.095}, 979 {"ASP", 5, 2, 0.0994, 4," OD2",-0.764,-3.634, 0.072}, 980 {"ASP", 5, 3, 0.0950, 4," CB ",-0.939,-1.208, 0.006}, 981 {"ASP", 5, 3, 0.0950, 4," CG ",-0.192,-2.524, 0.093}, 982 {"ASP", 5, 3, 0.0950, 4," OD1", 1.035,-2.499, 0.318}, 983 {"ASP", 5, 3, 0.0950, 4," OD2",-0.750,-3.633,-0.051}, 984 {"ASP", 5, 4, 0.0578, 4," CB ",-0.939,-1.208, 0.006}, 985 {"ASP", 5, 4, 0.0578, 4," CG ",-1.835,-1.240, 1.229}, 986 {"ASP", 5, 4, 0.0578, 4," OD1",-2.678,-0.331, 1.373}, 987 {"ASP", 5, 4, 0.0578, 4," OD2",-1.768,-2.136, 2.098}, 988 {"CYS", 3, 0, 0.5071, 2," CB ",-0.940,-1.207, 0.007}, 989 {"CYS", 3, 0, 0.5071, 2," SG ",-2.178,-1.197,-1.309}, 990 {"CYS", 3, 1, 0.2642, 2," CB ",-0.940,-1.207, 0.007}, 991 {"CYS", 3, 1, 0.2642, 2," SG ",-2.069,-1.265, 1.417}, 992 {"CYS", 3, 2, 0.2285, 2," CB ",-0.940,-1.207, 0.007}, 993 {"CYS", 3, 2, 0.2285, 2," SG ",-0.110,-2.801,-0.180}, 994 {"GLN", 7, 0, 0.3994, 5," CB ",-0.940,-1.207, 0.006}, 995 {"GLN", 7, 0, 0.3994, 5," CG ",-2.009,-1.169,-1.073}, 996 {"GLN", 7, 0, 0.3994, 5," CD ",-2.874,-2.412,-1.082}, 997 {"GLN", 7, 0, 0.3994, 5," OE1",-2.446,-3.477,-0.636}, 998 {"GLN", 7, 0, 0.3994, 5," NE2",-4.096,-2.281,-1.590}, 999 {"GLN", 7, 1, 0.1839, 5," CB ",-0.940,-1.207, 0.006}, 1000 {"GLN", 7, 1, 0.1839, 5," CG ",-1.936,-1.214, 1.154}, 1001 {"GLN", 7, 1, 0.1839, 5," CD ",-2.956,-2.327, 1.036}, 1002 {"GLN", 7, 1, 0.1839, 5," OE1",-2.981,-3.051, 0.040}, 1003 {"GLN", 7, 1, 0.1839, 5," NE2",-3.801,-2.468, 2.053}, 1004 {"GLN", 7, 2, 0.1668, 5," CB ",-0.940,-1.207, 0.006}, 1005 {"GLN", 7, 2, 0.1668, 5," CG ",-1.994,-1.181,-1.088}, 1006 {"GLN", 7, 2, 0.1668, 5," CD ",-2.899, 0.030,-0.998}, 1007 {"GLN", 7, 2, 0.1668, 5," OE1",-3.293, 0.439, 0.095}, 1008 {"GLN", 7, 2, 0.1668, 5," NE2",-3.232, 0.608,-2.148}, 1009 {"GLN", 7, 3, 0.1024, 5," CB ",-0.940,-1.207, 0.006}, 1010 {"GLN", 7, 3, 0.1024, 5," CG ",-1.920,-1.226, 1.167}, 1011 {"GLN", 7, 3, 0.1024, 5," CD ",-2.891,-0.065, 1.131}, 1012 {"GLN", 7, 3, 0.1024, 5," OE1",-3.648, 0.090, 0.172}, 1013 {"GLN", 7, 3, 0.1024, 5," NE2",-2.875, 0.755, 2.178}, 1014 {"GLN", 7, 4, 0.0486, 5," CB ",-0.940,-1.207, 0.006}, 1015 {"GLN", 7, 4, 0.0486, 5," CG ",-0.229,-2.549, 0.065}, 1016 {"GLN", 7, 4, 0.0486, 5," CD ",-1.190,-3.719, 0.070}, 1017 {"GLN", 7, 4, 0.0486, 5," OE1",-2.347,-3.583,-0.331}, 1018 {"GLN", 7, 4, 0.0486, 5," NE2",-0.715,-4.875, 0.523}, 1019 {"GLN", 7, 5, 0.0315, 5," CB ",-0.940,-1.207, 0.006}, 1020 {"GLN", 7, 5, 0.0315, 5," CG ",-1.978,-1.193,-1.103}, 1021 {"GLN", 7, 5, 0.0315, 5," CD ",-1.454,-1.770,-2.401}, 1022 {"GLN", 7, 5, 0.0315, 5," OE1",-0.299,-2.189,-2.480}, 1023 {"GLN", 7, 5, 0.0315, 5," NE2",-2.303,-1.796,-3.424}, 1024 {"GLN", 7, 6, 0.0289, 5," CB ",-0.940,-1.207, 0.006}, 1025 {"GLN", 7, 6, 0.0289, 5," CG ",-1.978,-1.193,-1.103}, 1026 {"GLN", 7, 6, 0.0289, 5," CD ",-2.960,-0.048,-0.969}, 1027 {"GLN", 7, 6, 0.0289, 5," OE1",-2.828, 0.974,-1.644}, 1028 {"GLN", 7, 6, 0.0289, 5," NE2",-3.951,-0.214,-0.098}, 1029 {"GLU", 7, 0, 0.3614, 5," CB ",-0.939,-1.208, 0.006}, 1030 {"GLU", 7, 0, 0.3614, 5," CG ",-2.008,-1.170,-1.075}, 1031 {"GLU", 7, 0, 0.3614, 5," CD ",-2.872,-2.417,-1.082}, 1032 {"GLU", 7, 0, 0.3614, 5," OE1",-2.524,-3.387,-0.377}, 1033 {"GLU", 7, 0, 0.3614, 5," OE2",-3.898,-2.427,-1.794}, 1034 {"GLU", 7, 1, 0.2613, 5," CB ",-0.939,-1.208, 0.006}, 1035 {"GLU", 7, 1, 0.2613, 5," CG ",-1.887,-1.252, 1.195}, 1036 {"GLU", 7, 1, 0.2613, 5," CD ",-2.833,-2.436, 1.140}, 1037 {"GLU", 7, 1, 0.2613, 5," OE1",-2.723,-3.244, 0.194}, 1038 {"GLU", 7, 1, 0.2613, 5," OE2",-3.689,-2.558, 2.042}, 1039 {"GLU", 7, 2, 0.1471, 5," CB ",-0.939,-1.208, 0.006}, 1040 {"GLU", 7, 2, 0.1471, 5," CG ",-1.978,-1.194,-1.104}, 1041 {"GLU", 7, 2, 0.1471, 5," CD ",-2.853, 0.045,-1.065}, 1042 {"GLU", 7, 2, 0.1471, 5," OE1",-3.232, 0.472, 0.045}, 1043 {"GLU", 7, 2, 0.1471, 5," OE2",-3.163, 0.589,-2.146}, 1044 {"GLU", 7, 3, 0.0679, 5," CB ",-0.939,-1.208, 0.006}, 1045 {"GLU", 7, 3, 0.0679, 5," CG ",-1.887,-1.252, 1.195}, 1046 {"GLU", 7, 3, 0.0679, 5," CD ",-2.875,-0.100, 1.192}, 1047 {"GLU", 7, 3, 0.0679, 5," OE1",-2.988, 0.586, 0.155}, 1048 {"GLU", 7, 3, 0.0679, 5," OE2",-3.535, 0.121, 2.229}, 1049 {"GLU", 7, 4, 0.0657, 5," CB ",-0.939,-1.208, 0.006}, 1050 {"GLU", 7, 4, 0.0657, 5," CG ",-1.978,-1.194,-1.104}, 1051 {"GLU", 7, 4, 0.0657, 5," CD ",-1.447,-1.772,-2.403}, 1052 {"GLU", 7, 4, 0.0657, 5," OE1",-0.253,-2.131,-2.451}, 1053 {"GLU", 7, 4, 0.0657, 5," OE2",-2.226,-1.865,-3.375}, 1054 {"GLU", 7, 5, 0.0597, 5," CB ",-0.939,-1.208, 0.006}, 1055 {"GLU", 7, 5, 0.0597, 5," CG ",-0.225,-2.550, 0.041}, 1056 {"GLU", 7, 5, 0.0597, 5," CD ",-1.182,-3.721,-0.075}, 1057 {"GLU", 7, 5, 0.0597, 5," OE1",-2.393,-3.526, 0.157}, 1058 {"GLU", 7, 5, 0.0597, 5," OE2",-0.722,-4.837,-0.397}, 1059 {"GLU", 7, 6, 0.0238, 5," CB ",-0.939,-1.208, 0.006}, 1060 {"GLU", 7, 6, 0.0238, 5," CG ",-0.238,-2.538, 0.234}, 1061 {"GLU", 7, 6, 0.0238, 5," CD ", 0.437,-3.061,-1.020}, 1062 {"GLU", 7, 6, 0.0238, 5," OE1", 0.439,-2.342,-2.040}, 1063 {"GLU", 7, 6, 0.0238, 5," OE2", 0.963,-4.194,-0.985}, 1064 {"HIS", 8, 0, 0.3096, 6," CB ",-0.940,-1.207, 0.007}, 1065 {"HIS", 8, 0, 0.3096, 6," CG ",-1.882,-1.247,-1.154}, 1066 {"HIS", 8, 0, 0.3096, 6," ND1",-2.913,-0.344,-1.309}, 1067 {"HIS", 8, 0, 0.3096, 6," CD2",-1.949,-2.080,-2.219}, 1068 {"HIS", 8, 0, 0.3096, 6," CE1",-3.575,-0.621,-2.418}, 1069 {"HIS", 8, 0, 0.3096, 6," NE2",-3.012,-1.669,-2.990}, 1070 {"HIS", 8, 1, 0.1672, 6," CB ",-0.940,-1.207, 0.007}, 1071 {"HIS", 8, 1, 0.1672, 6," CG ",-1.853,-1.255, 1.191}, 1072 {"HIS", 8, 1, 0.1672, 6," ND1",-2.788,-0.275, 1.452}, 1073 {"HIS", 8, 1, 0.1672, 6," CD2",-1.977,-2.165, 2.186}, 1074 {"HIS", 8, 1, 0.1672, 6," CE1",-3.446,-0.580, 2.556}, 1075 {"HIS", 8, 1, 0.1672, 6," NE2",-2.975,-1.721, 3.022}, 1076 {"HIS", 8, 2, 0.1387, 6," CB ",-0.940,-1.207, 0.007}, 1077 {"HIS", 8, 2, 0.1387, 6," CG ",-1.974,-1.174,-1.073}, 1078 {"HIS", 8, 2, 0.1387, 6," ND1",-1.721,-1.598,-2.361}, 1079 {"HIS", 8, 2, 0.1387, 6," CD2",-3.266,-0.770,-1.058}, 1080 {"HIS", 8, 2, 0.1387, 6," CE1",-2.812,-1.454,-3.092}, 1081 {"HIS", 8, 2, 0.1387, 6," NE2",-3.765,-0.954,-2.327}, 1082 {"HIS", 8, 3, 0.1138, 6," CB ",-0.940,-1.207, 0.007}, 1083 {"HIS", 8, 3, 0.1138, 6," CG ",-1.932,-1.194, 1.127}, 1084 {"HIS", 8, 3, 0.1138, 6," ND1",-1.618,-1.602, 2.407}, 1085 {"HIS", 8, 3, 0.1138, 6," CD2",-3.233,-0.820, 1.161}, 1086 {"HIS", 8, 3, 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0.0360, 4," CB ",-0.940,-1.206, 0.007}, 1290 {"MSE",12, 7, 0.0360, 4," CG ",-0.233,-2.545, 0.139}, 1291 {"MSE",12, 7, 0.0360, 4,"SE ",-1.381,-3.923, 0.317}, 1292 {"MSE",12, 7, 0.0360, 4," CE ",-1.840,-3.761, 2.041}, 1293 {"MSE",12, 8, 0.0360, 4," CB ",-0.940,-1.206, 0.007}, 1294 {"MSE",12, 8, 0.0360, 4," CG ",-1.838,-1.288, 1.231}, 1295 {"MSE",12, 8, 0.0360, 4,"SE ",-3.101,-2.565, 1.084}, 1296 {"MSE",12, 8, 0.0360, 4," CE ",-3.831,-2.510, 2.718}, 1297 {"MSE",12, 9, 0.0317, 4," CB ",-0.940,-1.206, 0.007}, 1298 {"MSE",12, 9, 0.0317, 4," CG ",-1.964,-1.204,-1.116}, 1299 {"MSE",12, 9, 0.0317, 4,"SE ",-3.099, 0.193,-1.021}, 1300 {"MSE",12, 9, 0.0317, 4," CE ",-2.432, 1.258,-2.297}, 1301 {"MSE",12,10, 0.0254, 4," CB ",-0.940,-1.206, 0.007}, 1302 {"MSE",12,10, 0.0254, 4," CG ",-0.235,-2.544, 0.163}, 1303 {"MSE",12,10, 0.0254, 4,"SE ",-1.310,-3.943,-0.203}, 1304 {"MSE",12,10, 0.0254, 4," CE ",-1.066,-4.104,-1.970}, 1305 {"MSE",12,11, 0.0211, 4," CB ",-0.940,-1.206, 0.007}, 1306 {"MSE",12,11, 0.0211, 4," CG ",-1.821,-1.301, 1.243}, 1307 {"MSE",12,11, 0.0211, 4,"SE ",-3.030, 0.032, 1.339}, 1308 {"MSE",12,11, 0.0211, 4," CE ",-3.848,-0.364, 2.883}, 1309 {"PHE", 4, 0, 0.4439, 7," CB ",-0.938,-1.208, 0.006}, 1310 {"PHE", 4, 0, 0.4439, 7," CG ",-1.945,-1.200,-1.109}, 1311 {"PHE", 4, 0, 0.4439, 7," CD1",-3.121,-0.479,-0.994}, 1312 {"PHE", 4, 0, 0.4439, 7," CD2",-1.713,-1.914,-2.273}, 1313 {"PHE", 4, 0, 0.4439, 7," CE1",-4.047,-0.469,-2.020}, 1314 {"PHE", 4, 0, 0.4439, 7," CE2",-2.637,-1.909,-3.300}, 1315 {"PHE", 4, 0, 0.4439, 7," CZ ",-3.805,-1.185,-3.175}, 1316 {"PHE", 4, 1, 0.3324, 7," CB ",-0.938,-1.208, 0.006}, 1317 {"PHE", 4, 1, 0.3324, 7," CG ",-1.773,-1.321, 1.251}, 1318 {"PHE", 4, 1, 0.3324, 7," CD1",-2.915,-0.555, 1.408}, 1319 {"PHE", 4, 1, 0.3324, 7," CD2",-1.414,-2.195, 2.263}, 1320 {"PHE", 4, 1, 0.3324, 7," CE1",-3.684,-0.659, 2.551}, 1321 {"PHE", 4, 1, 0.3324, 7," CE2",-2.179,-2.302, 3.409}, 1322 {"PHE", 4, 1, 0.3324, 7," CZ ",-3.316,-1.534, 3.553}, 1323 {"PHE", 4, 2, 0.1286, 7," CB ",-0.938,-1.208, 0.006}, 1324 {"PHE", 4, 2, 0.1286, 7," CG ",-0.225,-2.529,-0.053}, 1325 {"PHE", 4, 2, 0.1286, 7," CD1", 0.192,-3.161, 1.106}, 1326 {"PHE", 4, 2, 0.1286, 7," CD2", 0.026,-3.141,-1.270}, 1327 {"PHE", 4, 2, 0.1286, 7," CE1", 0.846,-4.377, 1.053}, 1328 {"PHE", 4, 2, 0.1286, 7," CE2", 0.681,-4.356,-1.329}, 1329 {"PHE", 4, 2, 0.1286, 7," CZ ", 1.091,-4.976,-0.166}, 1330 {"PHE", 4, 3, 0.0949, 7," CB ",-0.938,-1.208, 0.006}, 1331 {"PHE", 4, 3, 0.0949, 7," CG ",-1.945,-1.200,-1.109}, 1332 {"PHE", 4, 3, 0.0949, 7," CD1",-2.245,-0.028,-1.782}, 1333 {"PHE", 4, 3, 0.0949, 7," CD2",-2.590,-2.366,-1.484}, 1334 {"PHE", 4, 3, 0.0949, 7," CE1",-3.169,-0.019,-2.809}, 1335 {"PHE", 4, 3, 0.0949, 7," CE2",-3.517,-2.362,-2.509}, 1336 {"PHE", 4, 3, 0.0949, 7," CZ ",-3.807,-1.188,-3.174}, 1337 {"PRO", 3, 0, 0.4696, 3," CB ",-0.784,-1.311,-0.107}, 1338 {"PRO", 3, 0, 0.4696, 3," CG ", 0.113,-2.228,-0.862}, 1339 {"PRO", 3, 0, 0.4696, 3," CD ", 1.345,-1.430,-1.153}, 1340 {"PRO", 3, 1, 0.4609, 3," CB ",-0.784,-1.311,-0.107}, 1341 {"PRO", 3, 1, 0.4609, 3," CG ",-0.916,-1.555,-1.569}, 1342 {"PRO", 3, 1, 0.4609, 3," CD ",-0.221,-0.406,-2.229}, 1343 {"PRO", 3, 2, 0.0693, 3," CB ",-0.784,-1.311,-0.107}, 1344 {"PRO", 3, 2, 0.0693, 3," CG ", 0.123,-2.236,-0.840}, 1345 {"PRO", 3, 2, 0.0693, 3," CD ", 1.360,-1.442,-1.120}, 1346 {"SER", 3, 0, 0.4890, 2," CB ",-0.939,-1.208, 0.010}, 1347 {"SER", 3, 0, 0.4890, 2," OG ",-0.209,-2.421, 0.068}, 1348 {"SER", 3, 1, 0.2907, 2," CB ",-0.939,-1.208, 0.010}, 1349 {"SER", 3, 1, 0.2907, 2," OG ",-1.878,-1.128,-1.048}, 1350 {"SER", 3, 2, 0.2202, 2," CB ",-0.939,-1.208, 0.010}, 1351 {"SER", 3, 2, 0.2202, 2," OG ",-1.710,-1.242, 1.199}, 1352 {"THR", 3, 0, 0.4936, 3," CB ",-0.946,-1.215, 0.008}, 1353 {"THR", 3, 0, 0.4936, 3," OG1",-0.178,-2.422,-0.051}, 1354 {"THR", 3, 0, 0.4936, 3," CG2",-1.769,-1.260,-1.270}, 1355 {"THR", 3, 1, 0.4368, 3," CB ",-0.946,-1.215, 0.008}, 1356 {"THR", 3, 1, 0.4368, 3," OG1",-1.819,-1.152,-1.125}, 1357 {"THR", 3, 1, 0.4368, 3," CG2",-1.900,-1.141, 1.191}, 1358 {"THR", 3, 2, 0.0695, 3," CB ",-0.946,-1.215, 0.008}, 1359 {"THR", 3, 2, 0.0695, 3," OG1",-1.883,-1.087, 1.083}, 1360 {"THR", 3, 2, 0.0695, 3," CG2",-0.183,-2.484, 0.359}, 1361 {"TRP", 7, 0, 0.3339,10," CB ",-0.938,-1.209, 0.008}, 1362 {"TRP", 7, 0, 0.3339,10," CG ",-2.015,-1.139,-1.031}, 1363 {"TRP", 7, 0, 0.3339,10," CD1",-1.991,-1.692,-2.279}, 1364 {"TRP", 7, 0, 0.3339,10," CD2",-3.279,-0.475,-0.913}, 1365 {"TRP", 7, 0, 0.3339,10," NE1",-3.160,-1.413,-2.944}, 1366 {"TRP", 7, 0, 0.3339,10," CE2",-3.969,-0.668,-2.128}, 1367 {"TRP", 7, 0, 0.3339,10," CE3",-3.902, 0.266, 0.097}, 1368 {"TRP", 7, 0, 0.3339,10," CZ2",-5.243,-0.150,-2.357}, 1369 {"TRP", 7, 0, 0.3339,10," CZ3",-5.165, 0.779,-0.133}, 1370 {"TRP", 7, 0, 0.3339,10," CH2",-5.821, 0.569,-1.349}, 1371 {"TRP", 7, 1, 0.1866,10," CB ",-0.938,-1.209, 0.008}, 1372 {"TRP", 7, 1, 0.1866,10," CG ",-1.850,-1.251, 1.196}, 1373 {"TRP", 7, 1, 0.1866,10," CD1",-3.079,-0.669, 1.310}, 1374 {"TRP", 7, 1, 0.1866,10," CD2",-1.605,-1.913, 2.443}, 1375 {"TRP", 7, 1, 0.1866,10," NE1",-3.613,-0.925, 2.550}, 1376 {"TRP", 7, 1, 0.1866,10," CE2",-2.729,-1.689, 3.265}, 1377 {"TRP", 7, 1, 0.1866,10," CE3",-0.548,-2.674, 2.953}, 1378 {"TRP", 7, 1, 0.1866,10," CZ2",-2.823,-2.196, 4.560}, 1379 {"TRP", 7, 1, 0.1866,10," CZ3",-0.644,-3.176, 4.238}, 1380 {"TRP", 7, 1, 0.1866,10," CH2",-1.773,-2.935, 5.026}, 1381 {"TRP", 7, 2, 0.1712,10," CB ",-0.938,-1.209, 0.008}, 1382 {"TRP", 7, 2, 0.1712,10," CG ",-1.783,-1.303, 1.242}, 1383 {"TRP", 7, 2, 0.1712,10," CD1",-1.620,-2.165, 2.287}, 1384 {"TRP", 7, 2, 0.1712,10," CD2",-2.928,-0.502, 1.560}, 1385 {"TRP", 7, 2, 0.1712,10," NE1",-2.592,-1.952, 3.234}, 1386 {"TRP", 7, 2, 0.1712,10," CE2",-3.408,-0.935, 2.814}, 1387 {"TRP", 7, 2, 0.1712,10," CE3",-3.601, 0.540, 0.913}, 1388 {"TRP", 7, 2, 0.1712,10," CZ2",-4.522,-0.366, 3.427}, 1389 {"TRP", 7, 2, 0.1712,10," CZ3",-4.706, 1.103, 1.525}, 1390 {"TRP", 7, 2, 0.1712,10," CH2",-5.155, 0.650, 2.768}, 1391 {"TRP", 7, 3, 0.1147,10," CB ",-0.938,-1.209, 0.008}, 1392 {"TRP", 7, 3, 0.1147,10," CG ",-0.223,-2.523,-0.075}, 1393 {"TRP", 7, 3, 0.1147,10," CD1", 0.163,-3.180,-1.208}, 1394 {"TRP", 7, 3, 0.1147,10," CD2", 0.195,-3.343, 1.023}, 1395 {"TRP", 7, 3, 0.1147,10," NE1", 0.792,-4.357,-0.883}, 1396 {"TRP", 7, 3, 0.1147,10," CE2", 0.827,-4.481, 0.480}, 1397 {"TRP", 7, 3, 0.1147,10," CE3", 0.100,-3.234, 2.415}, 1398 {"TRP", 7, 3, 0.1147,10," CZ2", 1.356,-5.496, 1.276}, 1399 {"TRP", 7, 3, 0.1147,10," CZ3", 0.627,-4.242, 3.202}, 1400 {"TRP", 7, 3, 0.1147,10," CH2", 1.246,-5.357, 2.631}, 1401 {"TRP", 7, 4, 0.0821,10," CB ",-0.938,-1.209, 0.008}, 1402 {"TRP", 7, 4, 0.0821,10," CG ",-1.971,-1.173,-1.076}, 1403 {"TRP", 7, 4, 0.0821,10," CD1",-2.185,-0.168,-1.975}, 1404 {"TRP", 7, 4, 0.0821,10," CD2",-2.934,-2.191,-1.378}, 1405 {"TRP", 7, 4, 0.0821,10," NE1",-3.222,-0.497,-2.815}, 1406 {"TRP", 7, 4, 0.0821,10," CE2",-3.698,-1.734,-2.471}, 1407 {"TRP", 7, 4, 0.0821,10," CE3",-3.231,-3.445,-0.834}, 1408 {"TRP", 7, 4, 0.0821,10," CZ2",-4.734,-2.483,-3.027}, 1409 {"TRP", 7, 4, 0.0821,10," CZ3",-4.259,-4.186,-1.388}, 1410 {"TRP", 7, 4, 0.0821,10," CH2",-4.997,-3.703,-2.472}, 1411 {"TRP", 7, 5, 0.0582,10," CB ",-0.938,-1.209, 0.008}, 1412 {"TRP", 7, 5, 0.0582,10," CG ",-0.221,-2.524,-0.027}, 1413 {"TRP", 7, 5, 0.0582,10," CD1", 0.168,-3.278, 1.043}, 1414 {"TRP", 7, 5, 0.0582,10," CD2", 0.196,-3.243,-1.194}, 1415 {"TRP", 7, 5, 0.0582,10," NE1", 0.801,-4.419, 0.614}, 1416 {"TRP", 7, 5, 0.0582,10," CE2", 0.830,-4.424,-0.755}, 1417 {"TRP", 7, 5, 0.0582,10," CE3", 0.100,-3.010,-2.570}, 1418 {"TRP", 7, 5, 0.0582,10," CZ2", 1.362,-5.362,-1.638}, 1419 {"TRP", 7, 5, 0.0582,10," CZ3", 0.627,-3.943,-3.444}, 1420 {"TRP", 7, 5, 0.0582,10," CH2", 1.250,-5.103,-2.975}, 1421 {"TRP", 7, 6, 0.0530,10," CB ",-0.938,-1.209, 0.008}, 1422 {"TRP", 7, 6, 0.0530,10," CG ",-2.029,-1.128,-1.015}, 1423 {"TRP", 7, 6, 0.0530,10," CD1",-3.248,-0.531,-0.872}, 1424 {"TRP", 7, 6, 0.0530,10," CD2",-2.000,-1.663,-2.344}, 1425 {"TRP", 7, 6, 0.0530,10," NE1",-3.980,-0.663,-2.027}, 1426 {"TRP", 7, 6, 0.0530,10," CE2",-3.237,-1.353,-2.948}, 1427 {"TRP", 7, 6, 0.0530,10," CE3",-1.055,-2.377,-3.089}, 1428 {"TRP", 7, 6, 0.0530,10," CZ2",-3.548,-1.729,-4.253}, 1429 {"TRP", 7, 6, 0.0530,10," CZ3",-1.367,-2.748,-4.384}, 1430 {"TRP", 7, 6, 0.0530,10," CH2",-2.602,-2.424,-4.952}, 1431 {"TYR", 4, 0, 0.4382, 8," CB ",-0.940,-1.206, 0.008}, 1432 {"TYR", 4, 0, 0.4382, 8," CG ",-1.972,-1.188,-1.098}, 1433 {"TYR", 4, 0, 0.4382, 8," CD1",-3.187,-0.534,-0.929}, 1434 {"TYR", 4, 0, 0.4382, 8," CD2",-1.730,-1.823,-2.307}, 1435 {"TYR", 4, 0, 0.4382, 8," CE1",-4.131,-0.515,-1.936}, 1436 {"TYR", 4, 0, 0.4382, 8," CE2",-2.670,-1.809,-3.322}, 1437 {"TYR", 4, 0, 0.4382, 8," CZ ",-3.868,-1.154,-3.131}, 1438 {"TYR", 4, 0, 0.4382, 8," OH ",-4.809,-1.138,-4.135}, 1439 {"TYR", 4, 1, 0.3446, 8," CB ",-0.940,-1.206, 0.008}, 1440 {"TYR", 4, 1, 0.3446, 8," CG ",-1.763,-1.334, 1.271}, 1441 {"TYR", 4, 1, 0.3446, 8," CD1",-2.872,-0.524, 1.484}, 1442 {"TYR", 4, 1, 0.3446, 8," CD2",-1.431,-2.263, 2.246}, 1443 {"TYR", 4, 1, 0.3446, 8," CE1",-3.627,-0.637, 2.636}, 1444 {"TYR", 4, 1, 0.3446, 8," CE2",-2.181,-2.384, 3.403}, 1445 {"TYR", 4, 1, 0.3446, 8," CZ ",-3.277,-1.569, 3.592}, 1446 {"TYR", 4, 1, 0.3446, 8," OH ",-4.026,-1.682, 4.741}, 1447 {"TYR", 4, 2, 0.1290, 8," CB ",-0.940,-1.206, 0.008}, 1448 {"TYR", 4, 2, 0.1290, 8," CG ",-0.227,-2.540, 0.045}, 1449 {"TYR", 4, 2, 0.1290, 8," CD1", 0.109,-3.136, 1.255}, 1450 {"TYR", 4, 2, 0.1290, 8," CD2", 0.108,-3.200,-1.128}, 1451 {"TYR", 4, 2, 0.1290, 8," CE1", 0.759,-4.353, 1.293}, 1452 {"TYR", 4, 2, 0.1290, 8," CE2", 0.760,-4.420,-1.099}, 1453 {"TYR", 4, 2, 0.1290, 8," CZ ", 1.083,-4.991, 0.113}, 1454 {"TYR", 4, 2, 0.1290, 8," OH ", 1.733,-6.204, 0.148}, 1455 {"TYR", 4, 3, 0.0879, 8," CB ",-0.940,-1.206, 0.008}, 1456 {"TYR", 4, 3, 0.0879, 8," CG ",-1.956,-1.200,-1.112}, 1457 {"TYR", 4, 3, 0.0879, 8," CD1",-2.614,-0.029,-1.472}, 1458 {"TYR", 4, 3, 0.0879, 8," CD2",-2.256,-2.362,-1.807}, 1459 {"TYR", 4, 3, 0.0879, 8," CE1",-3.542,-0.019,-2.494}, 1460 {"TYR", 4, 3, 0.0879, 8," CE2",-3.185,-2.361,-2.833}, 1461 {"TYR", 4, 3, 0.0879, 8," CZ ",-3.824,-1.188,-3.172}, 1462 {"TYR", 4, 3, 0.0879, 8," OH ",-4.750,-1.181,-4.189}, 1463 {"VAL", 3, 0, 0.7353, 3," CB ",-0.945,-1.215, 0.038}, 1464 {"VAL", 3, 0, 0.7353, 3," CG1",-1.702,-1.260, 1.357}, 1465 {"VAL", 3, 0, 0.7353, 3," CG2",-1.910,-1.177,-1.137}, 1466 {"VAL", 3, 1, 0.2003, 3," CB ",-0.945,-1.215, 0.038}, 1467 {"VAL", 3, 1, 0.2003, 3," CG1",-1.941,-1.152,-1.108}, 1468 {"VAL", 3, 1, 0.2003, 3," CG2",-0.149,-2.511,-0.009}, 1469 {"VAL", 3, 2, 0.0643, 3," CB ",-0.945,-1.215, 0.038}, 1470 {"VAL", 3, 2, 0.0643, 3," CG1",-0.148,-2.509, 0.091}, 1471 {"VAL", 3, 2, 0.0643, 3," CG2",-1.892,-1.116, 1.225}}; 1472 int rotamer_data_richardson_size = sizeof( rotamer_data_richardson ) / sizeof( rotamer_data_richardson[0] ); 1473 1474 1475 } // namespace data 1476 1477 1478 } // namespace clipper 1479