Mercurial > repos > spanish_national_institue_of_bioinformatics > biobb
diff test-data/biobb_editconf_myEdit_conf.gro @ 2:4c626e984fde draft default tip
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| author | spanish_national_institue_of_bioinformatics |
|---|---|
| date | Fri, 12 Apr 2019 07:18:48 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/biobb_editconf_myEdit_conf.gro Fri Apr 12 07:18:48 2019 -0400 @@ -0,0 +1,1199 @@ +Created with pdb2gmx building block + 1196 + 1SER N 1 2.270 1.214 5.506 + 1SER H1 2 2.288 1.242 5.411 + 1SER H2 3 2.354 1.220 5.559 + 1SER H3 4 2.237 1.120 5.507 + 1SER CA 5 2.167 1.304 5.566 + 1SER HA 6 2.083 1.294 5.512 + 1SER CB 7 2.138 1.263 5.710 + 1SER HB1 8 2.222 1.264 5.765 + 1SER HB2 9 2.097 1.172 5.713 + 1SER OG 10 2.046 1.352 5.771 + 1SER HG 11 2.029 1.323 5.865 + 1SER C 12 2.215 1.448 5.559 + 1SER O 13 2.326 1.480 5.601 + 2GLU N 14 2.130 1.536 5.505 + 2GLU H 15 2.041 1.504 5.472 + 2GLU CA 16 2.165 1.677 5.493 + 2GLU HA 17 2.205 1.702 5.581 + 2GLU CB 18 2.267 1.697 5.381 + 2GLU HB1 19 2.224 1.670 5.294 + 2GLU HB2 20 2.346 1.639 5.399 + 2GLU CG 21 2.315 1.841 5.367 + 2GLU HG1 22 2.354 1.870 5.454 + 2GLU HG2 23 2.237 1.899 5.343 + 2GLU CD 24 2.421 1.856 5.259 + 2GLU OE1 25 2.456 1.755 5.196 + 2GLU OE2 26 2.469 1.970 5.239 + 2GLU C 27 2.040 1.761 5.467 + 2GLU O 28 1.946 1.716 5.400 + 3ALA N 29 2.039 1.882 5.522 + 3ALA H 30 2.118 1.912 5.575 + 3ALA CA 31 1.926 1.971 5.505 + 3ALA HA 32 1.846 1.920 5.536 + 3ALA CB 33 1.944 2.096 5.591 + 3ALA HB1 34 1.865 2.157 5.578 + 3ALA HB2 35 1.951 2.070 5.687 + 3ALA HB3 36 2.027 2.144 5.563 + 3ALA C 37 1.909 2.009 5.359 + 3ALA O 38 1.988 2.085 5.303 + 4GLU N 39 1.805 1.955 5.299 + 4GLU H 40 1.745 1.894 5.351 + 4GLU CA 41 1.775 1.982 5.159 + 4GLU HA 42 1.859 1.961 5.108 + 4GLU CB 43 1.662 1.890 5.110 + 4GLU HB1 44 1.635 1.920 5.018 + 4GLU HB2 45 1.584 1.900 5.172 + 4GLU CG 46 1.700 1.743 5.102 + 4GLU HG1 47 1.727 1.713 5.194 + 4GLU HG2 48 1.777 1.733 5.040 + 4GLU CD 49 1.586 1.656 5.054 + 4GLU OE1 50 1.475 1.710 5.031 + 4GLU OE2 51 1.607 1.534 5.038 + 4GLU C 52 1.737 2.128 5.139 + 4GLU O 53 1.740 2.180 5.028 + 5ASP N 54 1.702 2.195 5.249 + 5ASP H 55 1.702 2.148 5.337 + 5ASP CA 56 1.664 2.336 5.242 + 5ASP HA 57 1.589 2.341 5.177 + 5ASP CB 58 1.618 2.385 5.380 + 5ASP HB1 59 1.612 2.485 5.378 + 5ASP HB2 60 1.686 2.358 5.448 + 5ASP CG 61 1.483 2.329 5.420 + 5ASP OD1 62 1.413 2.276 5.331 + 5ASP OD2 63 1.448 2.340 5.539 + 5ASP C 64 1.781 2.419 5.192 + 5ASP O 65 1.762 2.515 5.116 + 6ALA N 66 1.901 2.385 5.235 + 6ALA H 67 1.911 2.306 5.296 + 6ALA CA 68 2.019 2.460 5.196 + 6ALA HA 69 2.007 2.552 5.233 + 6ALA CB 70 2.144 2.396 5.254 + 6ALA HB1 71 2.224 2.449 5.226 + 6ALA HB2 72 2.138 2.396 5.354 + 6ALA HB3 73 2.153 2.302 5.221 + 6ALA C 74 2.028 2.466 5.044 + 6ALA O 75 2.029 2.364 4.976 + 7SER N 76 2.033 2.588 4.995 + 7SER H 77 2.031 2.666 5.057 + 7SER CA 78 2.041 2.612 4.852 + 7SER HA 79 1.973 2.552 4.811 + 7SER CB 80 2.008 2.758 4.820 + 7SER HB1 81 1.922 2.785 4.864 + 7SER HB2 82 2.001 2.772 4.722 + 7SER OG 83 2.109 2.845 4.868 + 7SER HG 84 2.085 2.940 4.846 + 7SER C 85 2.180 2.577 4.800 + 7SER O 86 2.270 2.543 4.876 + 8LEU N 87 2.194 2.586 4.669 + 8LEU H 88 2.116 2.615 4.613 + 8LEU CA 89 2.321 2.557 4.602 + 8LEU HA 90 2.338 2.460 4.621 + 8LEU CB 91 2.309 2.582 4.452 + 8LEU HB1 92 2.401 2.573 4.412 + 8LEU HB2 93 2.276 2.676 4.439 + 8LEU CG 94 2.216 2.489 4.374 + 8LEU HG 95 2.125 2.492 4.417 + 8LEU CD1 96 2.203 2.534 4.230 + 8LEU HD11 97 2.141 2.472 4.181 + 8LEU HD12 98 2.165 2.627 4.227 + 8LEU HD13 99 2.293 2.533 4.186 + 8LEU CD2 100 2.266 2.345 4.381 + 8LEU HD21 101 2.204 2.286 4.330 + 8LEU HD22 102 2.357 2.340 4.340 + 8LEU HD23 103 2.270 2.315 4.476 + 8LEU C 104 2.435 2.640 4.661 + 8LEU O 105 2.550 2.625 4.620 + 9LEU N 106 2.403 2.725 4.757 + 9LEU H 107 2.308 2.732 4.787 + 9LEU CA 108 2.503 2.808 4.823 + 9LEU HA 109 2.567 2.835 4.750 + 9LEU CB 110 2.439 2.933 4.883 + 9LEU HB1 111 2.509 2.982 4.934 + 9LEU HB2 112 2.367 2.902 4.946 + 9LEU CG 113 2.375 3.031 4.785 + 9LEU HG 114 2.308 2.982 4.730 + 9LEU CD1 115 2.304 3.143 4.859 + 9LEU HD11 116 2.263 3.206 4.793 + 9LEU HD12 117 2.232 3.104 4.917 + 9LEU HD13 118 2.370 3.192 4.916 + 9LEU CD2 119 2.480 3.088 4.691 + 9LEU HD21 120 2.437 3.152 4.627 + 9LEU HD22 121 2.550 3.136 4.744 + 9LEU HD23 122 2.523 3.014 4.639 + 9LEU C 123 2.577 2.728 4.930 + 9LEU O 124 2.675 2.775 4.988 + 10SER N 125 2.528 2.608 4.957 + 10SER H 126 2.448 2.574 4.907 + 10SER CA 127 2.589 2.523 5.060 + 10SER HA 128 2.591 2.580 5.142 + 10SER CB 129 2.506 2.397 5.082 + 10SER HB1 130 2.411 2.420 5.102 + 10SER HB2 131 2.543 2.342 5.157 + 10SER OG 132 2.506 2.315 4.966 + 10SER HG 133 2.451 2.233 4.983 + 10SER C 134 2.732 2.485 5.024 + 10SER O 135 2.826 2.523 5.093 + 11PHE N 136 2.747 2.409 4.917 + 11PHE H 137 2.667 2.381 4.864 + 11PHE CA 138 2.879 2.365 4.877 + 11PHE HA 139 2.906 2.294 4.943 + 11PHE CB 140 2.876 2.306 4.736 + 11PHE HB1 141 2.841 2.375 4.673 + 11PHE HB2 142 2.814 2.227 4.736 + 11PHE CG 143 3.010 2.260 4.686 + 11PHE CD1 144 3.063 2.139 4.726 + 11PHE HD1 145 3.012 2.081 4.789 + 11PHE CE1 146 3.186 2.097 4.680 + 11PHE HE1 147 3.224 2.010 4.710 + 11PHE CZ 148 3.258 2.177 4.592 + 11PHE HZ 149 3.347 2.147 4.559 + 11PHE CE2 150 3.206 2.297 4.552 + 11PHE HE2 151 3.257 2.355 4.488 + 11PHE CD2 152 3.082 2.339 4.598 + 11PHE HD2 153 3.046 2.427 4.568 + 11PHE C 154 2.978 2.481 4.884 + 11PHE O 155 3.087 2.467 4.938 + 12MET N 156 2.940 2.594 4.826 + 12MET H 157 2.849 2.600 4.784 + 12MET CA 158 3.028 2.710 4.824 + 12MET HA 159 3.114 2.678 4.784 + 12MET CB 160 2.968 2.822 4.739 + 12MET HB1 161 2.879 2.848 4.778 + 12MET HB2 162 2.955 2.788 4.646 + 12MET CG 163 3.054 2.947 4.731 + 12MET HG1 164 3.140 2.917 4.691 + 12MET HG2 165 3.069 2.974 4.827 + 12MET SD 166 2.977 3.079 4.636 + 12MET CE 167 2.846 3.130 4.747 + 12MET HE1 168 2.794 3.204 4.705 + 12MET HE2 169 2.785 3.052 4.764 + 12MET HE3 170 2.886 3.161 4.833 + 12MET C 171 3.055 2.761 4.965 + 12MET O 172 3.169 2.757 5.012 + 13GLN N 173 2.951 2.810 5.032 + 13GLN H 174 2.861 2.811 4.987 + 13GLN CA 175 2.964 2.863 5.168 + 13GLN HA 176 2.993 2.958 5.157 + 13GLN CB 177 2.830 2.857 5.241 + 13GLN HB1 178 2.803 2.761 5.251 + 13GLN HB2 179 2.762 2.905 5.186 + 13GLN CG 180 2.832 2.920 5.380 + 13GLN HG1 181 2.904 2.877 5.433 + 13GLN HG2 182 2.744 2.903 5.424 + 13GLN CD 183 2.857 3.069 5.375 + 13GLN OE1 184 2.786 3.143 5.307 + 13GLN NE2 185 2.958 3.114 5.449 + 13GLN HE21 186 3.012 3.050 5.504 + 13GLN HE22 187 2.979 3.212 5.451 + 13GLN C 188 3.071 2.786 5.246 + 13GLN O 189 3.164 2.845 5.301 + 14GLY N 190 3.056 2.654 5.251 + 14GLY H 191 2.978 2.611 5.205 + 14GLY CA 192 3.152 2.570 5.323 + 14GLY HA1 193 3.113 2.478 5.329 + 14GLY HA2 194 3.163 2.607 5.415 + 14GLY C 195 3.287 2.565 5.251 + 14GLY O 196 3.392 2.560 5.315 + 15TYR N 197 3.285 2.566 5.119 + 15TYR H 198 3.197 2.570 5.071 + 15TYR CA 199 3.409 2.560 5.042 + 15TYR HA 200 3.446 2.468 5.056 + 15TYR CB 201 3.381 2.583 4.893 + 15TYR HB1 202 3.336 2.671 4.882 + 15TYR HB2 203 3.321 2.510 4.860 + 15TYR CG 204 3.506 2.583 4.807 + 15TYR CD1 205 3.566 2.464 4.769 + 15TYR HD1 206 3.527 2.377 4.799 + 15TYR CE1 207 3.680 2.463 4.691 + 15TYR HE1 208 3.722 2.377 4.664 + 15TYR CZ 209 3.735 2.583 4.649 + 15TYR OH 210 3.848 2.582 4.571 + 15TYR HH 211 3.874 2.676 4.549 + 15TYR CE2 212 3.676 2.704 4.685 + 15TYR HE2 213 3.715 2.790 4.655 + 15TYR CD2 214 3.562 2.702 4.764 + 15TYR HD2 215 3.520 2.789 4.791 + 15TYR C 216 3.508 2.662 5.094 + 15TYR O 217 3.615 2.627 5.143 + 16MET N 218 3.473 2.788 5.081 + 16MET H 219 3.385 2.812 5.040 + 16MET CA 220 3.562 2.892 5.127 + 16MET HA 221 3.646 2.885 5.073 + 16MET CB 222 3.499 3.030 5.105 + 16MET HB1 223 3.556 3.098 5.151 + 16MET HB2 224 3.407 3.030 5.144 + 16MET CG 225 3.488 3.070 4.958 + 16MET HG1 226 3.443 3.160 4.960 + 16MET HG2 227 3.426 3.003 4.918 + 16MET SD 228 3.647 3.074 4.875 + 16MET CE 229 3.727 3.210 4.960 + 16MET HE1 230 3.819 3.223 4.922 + 16MET HE2 231 3.673 3.293 4.947 + 16MET HE3 232 3.734 3.189 5.057 + 16MET C 233 3.593 2.869 5.273 + 16MET O 234 3.703 2.900 5.319 + 17LYS N 235 3.498 2.811 5.345 + 17LYS H 236 3.410 2.788 5.303 + 17LYS CA 237 3.521 2.783 5.486 + 17LYS HA 238 3.547 2.870 5.528 + 17LYS CB 239 3.393 2.731 5.552 + 17LYS HB1 240 3.366 2.647 5.506 + 17LYS HB2 241 3.322 2.800 5.542 + 17LYS CG 242 3.408 2.701 5.700 + 17LYS HG1 243 3.438 2.784 5.748 + 17LYS HG2 244 3.477 2.629 5.712 + 17LYS CD 245 3.277 2.654 5.761 + 17LYS HD1 246 3.245 2.573 5.712 + 17LYS HD2 247 3.209 2.727 5.751 + 17LYS CE 248 3.292 2.620 5.908 + 17LYS HE1 249 3.323 2.702 5.958 + 17LYS HE2 250 3.360 2.547 5.918 + 17LYS NZ 251 3.164 2.575 5.969 + 17LYS HZ1 252 3.178 2.554 6.065 + 17LYS HZ2 253 3.096 2.647 5.960 + 17LYS HZ3 254 3.132 2.493 5.921 + 17LYS C 255 3.635 2.682 5.501 + 17LYS O 256 3.727 2.701 5.580 + 18HIS N 257 3.626 2.574 5.423 + 18HIS H 258 3.549 2.565 5.360 + 18HIS CA 259 3.727 2.468 5.427 + 18HIS HA 260 3.746 2.456 5.525 + 18HIS CB 261 3.672 2.339 5.366 + 18HIS HB1 262 3.650 2.356 5.270 + 18HIS HB2 263 3.589 2.312 5.415 + 18HIS CG 264 3.768 2.224 5.371 + 18HIS ND1 265 3.799 2.158 5.488 + 18HIS CE1 266 3.887 2.061 5.461 + 18HIS HE1 267 3.925 1.999 5.530 + 18HIS NE2 268 3.918 2.056 5.333 + 18HIS HE2 269 3.980 1.992 5.288 + 18HIS CD2 270 3.849 2.152 5.274 + 18HIS HD2 271 3.852 2.172 5.176 + 18HIS C 272 3.855 2.508 5.356 + 18HIS O 273 3.964 2.489 5.409 + 19ALA N 274 3.844 2.560 5.233 + 19ALA H 275 3.753 2.575 5.194 + 19ALA CA 276 3.963 2.597 5.156 + 19ALA HA 277 4.015 2.512 5.144 + 19ALA CB 278 3.924 2.653 5.020 + 19ALA HB1 279 4.006 2.677 4.969 + 19ALA HB2 280 3.872 2.584 4.969 + 19ALA HB3 281 3.867 2.734 5.033 + 19ALA C 282 4.049 2.697 5.230 + 19ALA O 283 4.169 2.710 5.204 + 20THR N 284 3.988 2.765 5.324 + 20THR H 285 3.891 2.751 5.340 + 20THR CA 286 4.062 2.862 5.404 + 20THR HA 287 4.108 2.922 5.338 + 20THR CB 288 3.968 2.945 5.492 + 20THR HB 289 3.912 2.886 5.550 + 20THR CG2 290 4.047 3.044 5.576 + 20THR HG21 291 3.984 3.098 5.632 + 20THR HG22 292 4.111 2.994 5.635 + 20THR HG23 293 4.098 3.106 5.516 + 20THR OG1 294 3.877 3.019 5.409 + 20THR HG1 295 3.815 3.073 5.466 + 20THR C 296 4.164 2.788 5.490 + 20THR O 297 4.262 2.847 5.536 + 21LYS N 298 4.142 2.658 5.508 + 21LYS H 299 4.061 2.616 5.468 + 21LYS CA 300 4.234 2.576 5.586 + 21LYS HA 301 4.246 2.624 5.672 + 21LYS CB 302 4.174 2.437 5.611 + 21LYS HB1 303 4.245 2.378 5.649 + 21LYS HB2 304 4.142 2.400 5.524 + 21LYS CG 305 4.056 2.437 5.707 + 21LYS HG1 306 3.984 2.496 5.671 + 21LYS HG2 307 4.087 2.473 5.796 + 21LYS CD 308 4.001 2.297 5.727 + 21LYS HD1 309 4.073 2.238 5.763 + 21LYS HD2 310 3.970 2.262 5.639 + 21LYS CE 311 3.884 2.297 5.824 + 21LYS HE1 312 3.812 2.358 5.789 + 21LYS HE2 313 3.915 2.330 5.913 + 21LYS NZ 314 3.825 2.161 5.840 + 21LYS HZ1 315 3.749 2.165 5.905 + 21LYS HZ2 316 3.793 2.128 5.752 + 21LYS HZ3 317 3.895 2.099 5.876 + 21LYS C 318 4.368 2.562 5.515 + 21LYS O 319 4.473 2.562 5.579 + 22THR N 320 4.364 2.549 5.383 + 22THR H 321 4.276 2.550 5.336 + 22THR CA 322 4.486 2.532 5.304 + 22THR HA 323 4.528 2.449 5.342 + 22THR CB 324 4.455 2.514 5.154 + 22THR HB 325 4.540 2.508 5.101 + 22THR CG2 326 4.369 2.391 5.132 + 22THR HG21 327 4.350 2.381 5.035 + 22THR HG22 328 4.418 2.310 5.165 + 22THR HG23 329 4.283 2.401 5.182 + 22THR OG1 330 4.384 2.629 5.106 + 22THR HG1 331 4.364 2.617 5.009 + 22THR C 332 4.581 2.651 5.321 + 22THR O 333 4.699 2.644 5.284 + 23ALA N 334 4.530 2.760 5.377 + 23ALA H 335 4.434 2.760 5.406 + 23ALA CA 336 4.610 2.880 5.399 + 23ALA HA 337 4.627 2.918 5.308 + 23ALA CB 338 4.533 2.980 5.483 + 23ALA HB1 339 4.589 3.062 5.497 + 23ALA HB2 340 4.448 3.006 5.436 + 23ALA HB3 341 4.511 2.939 5.572 + 23ALA C 342 4.743 2.845 5.466 + 23ALA O 343 4.848 2.884 5.418 + 24LYS N 344 4.737 2.770 5.576 + 24LYS H 345 4.648 2.741 5.610 + 24LYS CA 346 4.858 2.730 5.647 + 24LYS HA 347 4.896 2.813 5.687 + 24LYS CB 348 4.823 2.632 5.760 + 24LYS HB1 349 4.781 2.551 5.719 + 24LYS HB2 350 4.758 2.676 5.821 + 24LYS CG 351 4.943 2.587 5.842 + 24LYS HG1 352 4.988 2.668 5.880 + 24LYS HG2 353 5.007 2.538 5.783 + 24LYS CD 354 4.901 2.496 5.956 + 24LYS HD1 355 4.854 2.416 5.918 + 24LYS HD2 356 4.838 2.546 6.016 + 24LYS CE 357 5.021 2.449 6.037 + 24LYS HE1 358 5.068 2.529 6.075 + 24LYS HE2 359 5.083 2.399 5.977 + 24LYS NZ 360 4.980 2.360 6.149 + 24LYS HZ1 361 5.062 2.331 6.200 + 24LYS HZ2 362 4.918 2.408 6.210 + 24LYS HZ3 363 4.934 2.279 6.112 + 24LYS C 364 4.959 2.667 5.550 + 24LYS O 365 5.062 2.725 5.518 + 25ASP N 366 4.929 2.544 5.509 + 25ASP H 367 4.843 2.502 5.540 + 25ASP CA 368 5.017 2.470 5.420 + 25ASP HA 369 5.097 2.443 5.474 + 25ASP CB 370 4.947 2.344 5.369 + 25ASP HB1 371 5.001 2.305 5.294 + 25ASP HB2 372 4.856 2.369 5.335 + 25ASP CG 373 4.931 2.238 5.476 + 25ASP OD1 374 4.996 2.250 5.582 + 25ASP OD2 375 4.853 2.143 5.455 + 25ASP C 376 5.059 2.560 5.306 + 25ASP O 377 5.176 2.562 5.267 + 26ALA N 378 4.964 2.637 5.254 + 26ALA H 379 4.871 2.631 5.289 + 26ALA CA 380 4.995 2.730 5.147 + 26ALA HA 381 5.042 2.677 5.076 + 26ALA CB 382 4.867 2.788 5.088 + 26ALA HB1 383 4.890 2.852 5.015 + 26ALA HB2 384 4.811 2.714 5.052 + 26ALA HB3 385 4.817 2.836 5.160 + 26ALA C 386 5.086 2.842 5.200 + 26ALA O 387 5.179 2.884 5.132 + 27LEU N 388 5.058 2.889 5.321 + 27LEU H 389 4.981 2.850 5.372 + 27LEU CA 390 5.138 2.997 5.381 + 27LEU HA 391 5.132 3.074 5.318 + 27LEU CB 392 5.082 3.035 5.518 + 27LEU HB1 393 5.081 2.953 5.575 + 27LEU HB2 394 4.989 3.068 5.505 + 27LEU CG 395 5.159 3.143 5.595 + 27LEU HG 396 5.254 3.113 5.606 + 27LEU CD1 397 5.159 3.274 5.517 + 27LEU HD11 398 5.210 3.343 5.568 + 27LEU HD12 399 5.203 3.260 5.428 + 27LEU HD13 400 5.065 3.305 5.503 + 27LEU CD2 401 5.099 3.164 5.733 + 27LEU HD21 402 5.150 3.235 5.781 + 27LEU HD22 403 5.003 3.193 5.724 + 27LEU HD23 404 5.104 3.079 5.785 + 27LEU C 405 5.284 2.956 5.394 + 27LEU O 406 5.374 3.031 5.357 + 28SER N 407 5.306 2.837 5.444 + 28SER H 408 5.229 2.779 5.472 + 28SER CA 409 5.442 2.787 5.459 + 28SER HA 410 5.490 2.850 5.520 + 28SER CB 411 5.442 2.648 5.523 + 28SER HB1 412 5.389 2.648 5.608 + 28SER HB2 413 5.535 2.618 5.541 + 28SER OG 414 5.383 2.553 5.436 + 28SER HG 415 5.384 2.463 5.480 + 28SER C 416 5.508 2.786 5.322 + 28SER O 417 5.629 2.800 5.309 + 29SER N 418 5.425 2.769 5.220 + 29SER H 419 5.327 2.758 5.236 + 29SER CA 420 5.477 2.766 5.082 + 29SER HA 421 5.556 2.705 5.085 + 29SER CB 422 5.371 2.712 4.986 + 29SER HB1 423 5.404 2.716 4.892 + 29SER HB2 424 5.286 2.763 4.995 + 29SER OG 425 5.341 2.576 5.015 + 29SER HG 426 5.272 2.543 4.951 + 29SER C 427 5.522 2.906 5.037 + 29SER O 428 5.563 2.924 4.922 + 30VAL N 429 5.512 3.005 5.125 + 30VAL H 430 5.477 2.985 5.217 + 30VAL CA 431 5.550 3.143 5.090 + 30VAL HA 432 5.487 3.166 5.016 + 30VAL CB 433 5.532 3.238 5.210 + 30VAL HB 434 5.443 3.222 5.251 + 30VAL CG1 435 5.638 3.212 5.316 + 30VAL HG11 436 5.625 3.274 5.392 + 30VAL HG12 437 5.630 3.117 5.348 + 30VAL HG13 438 5.729 3.226 5.276 + 30VAL CG2 439 5.538 3.383 5.163 + 30VAL HG21 440 5.526 3.444 5.242 + 30VAL HG22 441 5.626 3.401 5.120 + 30VAL HG23 442 5.465 3.400 5.097 + 30VAL C 443 5.695 3.152 5.040 + 30VAL O 444 5.743 3.261 5.009 + 31GLN N 445 5.764 3.038 5.032 + 31GLN H 446 5.720 2.953 5.059 + 31GLN CA 447 5.904 3.036 4.986 + 31GLN HA 448 5.959 3.073 5.061 + 31GLN CB 449 5.948 2.893 4.955 + 31GLN HB1 450 5.892 2.858 4.879 + 31GLN HB2 451 5.932 2.837 5.037 + 31GLN CG 452 6.094 2.879 4.917 + 31GLN HG1 453 6.113 2.940 4.840 + 31GLN HG2 454 6.112 2.784 4.890 + 31GLN CD 455 6.188 2.916 5.031 + 31GLN OE1 456 6.174 2.866 5.142 + 31GLN NE2 457 6.284 3.003 5.002 + 31GLN HE21 458 6.291 3.041 4.910 + 31GLN HE22 459 6.349 3.031 5.073 + 31GLN C 460 5.923 3.124 4.862 + 31GLN O 461 6.035 3.157 4.825 + 32GLU N 462 5.813 3.164 4.802 + 32GLU H 463 5.723 3.134 4.836 + 32GLU CA 464 5.820 3.251 4.687 + 32GLU HA 465 5.892 3.215 4.627 + 32GLU CB 466 5.687 3.251 4.610 + 32GLU HB1 467 5.691 3.320 4.539 + 32GLU HB2 468 5.614 3.273 4.674 + 32GLU CG 469 5.654 3.117 4.545 + 32GLU HG1 470 5.650 3.047 4.615 + 32GLU HG2 471 5.726 3.095 4.479 + 32GLU CD 472 5.521 3.120 4.472 + 32GLU OE1 473 5.452 3.224 4.478 + 32GLU OE2 474 5.486 3.018 4.409 + 32GLU C 475 5.856 3.392 4.733 + 32GLU O 476 5.878 3.482 4.652 + 33SER N 477 5.863 3.409 4.865 + 33SER H 478 5.844 3.333 4.926 + 33SER CA 479 5.899 3.539 4.922 + 33SER HA 480 5.832 3.604 4.888 + 33SER CB 481 5.893 3.534 5.075 + 33SER HB1 482 5.804 3.498 5.105 + 33SER HB2 483 5.907 3.625 5.114 + 33SER OG 484 5.993 3.449 5.128 + 33SER HG 485 5.987 3.448 5.227 + 33SER C 486 6.038 3.579 4.876 + 33SER O 487 6.076 3.696 4.884 + 34GLN N 488 6.114 3.482 4.827 + 34GLN H 489 6.078 3.389 4.822 + 34GLN CA 490 6.248 3.512 4.781 + 34GLN HA 491 6.299 3.542 4.862 + 34GLN CB 492 6.314 3.386 4.724 + 34GLN HB1 493 6.263 3.358 4.643 + 34GLN HB2 494 6.310 3.314 4.793 + 34GLN CG 495 6.459 3.405 4.684 + 34GLN HG1 496 6.465 3.481 4.619 + 34GLN HG2 497 6.492 3.321 4.640 + 34GLN CD 498 6.549 3.435 4.802 + 34GLN OE1 499 6.547 3.364 4.903 + 34GLN NE2 500 6.629 3.541 4.791 + 34GLN HE21 501 6.627 3.596 4.707 + 34GLN HE22 502 6.690 3.566 4.866 + 34GLN C 503 6.245 3.623 4.677 + 34GLN O 504 6.348 3.679 4.641 + 35VAL N 505 6.124 3.655 4.628 + 35VAL H 506 6.044 3.606 4.661 + 35VAL CA 507 6.107 3.760 4.527 + 35VAL HA 508 6.145 3.720 4.444 + 35VAL CB 509 5.959 3.795 4.506 + 35VAL HB 510 5.906 3.711 4.496 + 35VAL CG1 511 5.905 3.870 4.627 + 35VAL HG11 512 5.808 3.892 4.612 + 35VAL HG12 513 5.913 3.812 4.708 + 35VAL HG13 514 5.957 3.954 4.640 + 35VAL CG2 515 5.941 3.878 4.380 + 35VAL HG21 516 5.844 3.900 4.368 + 35VAL HG22 517 5.994 3.962 4.387 + 35VAL HG23 518 5.973 3.825 4.301 + 35VAL C 519 6.186 3.886 4.564 + 35VAL O 520 6.199 3.978 4.484 + 36ALA N 521 6.242 3.889 4.685 + 36ALA H 522 6.229 3.813 4.748 + 36ALA CA 523 6.323 4.004 4.727 + 36ALA HA 524 6.260 4.081 4.744 + 36ALA CB 525 6.397 3.973 4.856 + 36ALA HB1 526 6.451 4.052 4.883 + 36ALA HB2 527 6.331 3.951 4.928 + 36ALA HB3 528 6.457 3.894 4.842 + 36ALA C 529 6.420 4.040 4.615 + 36ALA O 530 6.411 4.148 4.557 + 37GLN N 531 6.513 3.949 4.587 + 37GLN H 532 6.515 3.863 4.638 + 37GLN CA 533 6.613 3.974 4.483 + 37GLN HA 534 6.681 4.034 4.524 + 37GLN CB 535 6.679 3.843 4.441 + 37GLN HB1 536 6.609 3.784 4.399 + 37GLN HB2 537 6.716 3.798 4.522 + 37GLN CG 538 6.792 3.860 4.340 + 37GLN HG1 539 6.757 3.910 4.261 + 37GLN HG2 540 6.823 3.769 4.311 + 37GLN CD 541 6.910 3.935 4.397 + 37GLN OE1 542 6.964 3.898 4.501 + 37GLN NE2 543 6.950 4.042 4.329 + 37GLN HE21 544 6.903 4.068 4.245 + 37GLN HE22 545 7.028 4.096 4.363 + 37GLN C 546 6.547 4.043 4.363 + 37GLN O 547 6.606 4.132 4.303 + 38GLN N 548 6.424 4.002 4.330 + 38GLN H 549 6.380 3.929 4.382 + 38GLN CA 550 6.352 4.065 4.219 + 38GLN HA 551 6.408 4.055 4.136 + 38GLN CB 552 6.219 3.993 4.194 + 38GLN HB1 553 6.162 4.005 4.275 + 38GLN HB2 554 6.238 3.896 4.181 + 38GLN CG 555 6.143 4.045 4.074 + 38GLN HG1 556 6.130 4.144 4.083 + 38GLN HG2 557 6.053 4.000 4.071 + 38GLN CD 558 6.214 4.017 3.943 + 38GLN OE1 559 6.249 3.903 3.913 + 38GLN NE2 560 6.237 4.122 3.865 + 38GLN HE21 561 6.206 4.213 3.893 + 38GLN HE22 562 6.284 4.111 3.777 + 38GLN C 563 6.332 4.212 4.253 + 38GLN O 564 6.380 4.300 4.182 + 39ALA N 565 6.264 4.237 4.364 + 39ALA H 566 6.227 4.162 4.418 + 39ALA CA 567 6.242 4.375 4.407 + 39ALA HA 568 6.177 4.418 4.345 + 39ALA CB 569 6.182 4.377 4.547 + 39ALA HB1 570 6.168 4.472 4.575 + 39ALA HB2 571 6.094 4.329 4.546 + 39ALA HB3 572 6.244 4.332 4.611 + 39ALA C 573 6.376 4.447 4.402 + 39ALA O 574 6.390 4.549 4.335 + 40ARG N 575 6.474 4.391 4.472 + 40ARG H 576 6.456 4.308 4.525 + 40ARG CA 577 6.609 4.449 4.474 + 40ARG HA 578 6.600 4.541 4.512 + 40ARG CB 579 6.702 4.366 4.563 + 40ARG HB1 580 6.795 4.398 4.550 + 40ARG HB2 581 6.695 4.270 4.536 + 40ARG CG 582 6.670 4.376 4.712 + 40ARG HG1 583 6.575 4.346 4.727 + 40ARG HG2 584 6.680 4.470 4.741 + 40ARG CD 585 6.763 4.288 4.794 + 40ARG HD1 586 6.857 4.316 4.779 + 40ARG HD2 587 6.752 4.192 4.766 + 40ARG NE 588 6.734 4.297 4.937 + 40ARG HE 589 6.666 4.364 4.967 + 40ARG CZ 590 6.793 4.222 5.030 + 40ARG NH1 591 6.761 4.238 5.157 + 40ARG HH11 592 6.693 4.306 5.184 + 40ARG HH12 593 6.806 4.182 5.227 + 40ARG NH2 594 6.884 4.133 4.995 + 40ARG HH21 595 6.908 4.121 4.898 + 40ARG HH22 596 6.929 4.076 5.064 + 40ARG C 597 6.664 4.457 4.332 + 40ARG O 598 6.770 4.514 4.307 + 41GLY N 599 6.587 4.402 4.241 + 41GLY H 600 6.502 4.356 4.270 + 41GLY CA 601 6.620 4.405 4.100 + 41GLY HA1 602 6.568 4.332 4.054 + 41GLY HA2 603 6.718 4.388 4.090 + 41GLY C 604 6.583 4.542 4.042 + 41GLY O 605 6.667 4.613 3.989 + 42TRP N 606 6.454 4.574 4.050 + 42TRP H 607 6.391 4.511 4.095 + 42TRP CA 608 6.402 4.701 3.995 + 42TRP HA 609 6.401 4.687 3.896 + 42TRP CB 610 6.261 4.728 4.047 + 42TRP HB1 611 6.236 4.822 4.024 + 42TRP HB2 612 6.261 4.717 4.147 + 42TRP CG 613 6.157 4.637 3.990 + 42TRP CD1 614 6.092 4.536 4.054 + 42TRP HD1 615 6.107 4.510 4.149 + 42TRP NE1 616 6.003 4.475 3.969 + 42TRP HE1 617 5.944 4.398 3.992 + 42TRP CE2 618 6.010 4.537 3.847 + 42TRP CZ2 619 5.940 4.511 3.729 + 42TRP HZ2 620 5.872 4.437 3.724 + 42TRP CH2 621 5.966 4.589 3.621 + 42TRP HH2 622 5.918 4.573 3.535 + 42TRP CZ3 623 6.061 4.692 3.627 + 42TRP HZ3 624 6.078 4.748 3.546 + 42TRP CE3 625 6.131 4.719 3.744 + 42TRP HE3 626 6.198 4.792 3.747 + 42TRP CD2 627 6.105 4.640 3.856 + 42TRP C 628 6.494 4.819 4.028 + 42TRP O 629 6.488 4.923 3.964 + 43VAL N 630 6.580 4.801 4.128 + 43VAL H 631 6.581 4.714 4.177 + 43VAL CA 632 6.673 4.907 4.166 + 43VAL HA 633 6.615 4.985 4.190 + 43VAL CB 634 6.758 4.867 4.288 + 43VAL HB 635 6.801 4.779 4.270 + 43VAL CG1 636 6.868 4.969 4.312 + 43VAL HG11 637 6.922 4.942 4.391 + 43VAL HG12 638 6.927 4.974 4.231 + 43VAL HG13 639 6.827 5.059 4.329 + 43VAL CG2 640 6.670 4.853 4.411 + 43VAL HG21 641 6.727 4.826 4.489 + 43VAL HG22 642 6.625 4.940 4.430 + 43VAL HG23 643 6.601 4.782 4.395 + 43VAL C 644 6.764 4.943 4.047 + 43VAL O 645 6.783 5.060 4.014 + 44THR N 646 6.820 4.839 3.986 + 44THR H 647 6.800 4.747 4.018 + 44THR CA 648 6.910 4.858 3.873 + 44THR HA 649 6.984 4.916 3.908 + 44THR CB 650 6.968 4.724 3.824 + 44THR HB 651 6.895 4.661 3.801 + 44THR CG2 652 7.059 4.747 3.704 + 44THR HG21 653 7.096 4.659 3.673 + 44THR HG22 654 7.007 4.789 3.630 + 44THR HG23 655 7.135 4.807 3.730 + 44THR OG1 656 7.044 4.663 3.929 + 44THR HG1 657 7.082 4.576 3.897 + 44THR C 658 6.837 4.929 3.760 + 44THR O 659 6.893 5.016 3.694 + 45ASP N 660 6.712 4.891 3.740 + 45ASP H 661 6.672 4.820 3.797 + 45ASP CA 662 6.632 4.952 3.635 + 45ASP HA 663 6.693 4.959 3.556 + 45ASP CB 664 6.511 4.865 3.602 + 45ASP HB1 665 6.451 4.915 3.540 + 45ASP HB2 666 6.462 4.843 3.686 + 45ASP CG 667 6.550 4.734 3.535 + 45ASP OD1 668 6.658 4.730 3.471 + 45ASP OD2 669 6.474 4.636 3.546 + 45ASP C 670 6.586 5.092 3.677 + 45ASP O 671 6.499 5.151 3.613 + 46GLY N 672 6.647 5.145 3.783 + 46GLY H 673 6.718 5.093 3.831 + 46GLY CA 674 6.612 5.279 3.829 + 46GLY HA1 675 6.624 5.343 3.752 + 46GLY HA2 676 6.674 5.304 3.903 + 46GLY C 677 6.467 5.284 3.877 + 46GLY O 678 6.389 5.368 3.833 + 47PHE N 679 6.433 5.196 3.971 + 47PHE H 680 6.500 5.130 4.004 + 47PHE CA 681 6.297 5.194 4.026 + 47PHE HA 682 6.239 5.159 3.953 + 47PHE CB 683 6.290 5.102 4.148 + 47PHE HB1 684 6.331 5.014 4.124 + 47PHE HB2 685 6.194 5.088 4.172 + 47PHE CG 686 6.362 5.155 4.269 + 47PHE CD1 687 6.296 5.236 4.359 + 47PHE HD1 688 6.200 5.260 4.344 + 47PHE CE1 689 6.362 5.285 4.470 + 47PHE HE1 690 6.313 5.344 4.535 + 47PHE CZ 691 6.494 5.253 4.492 + 47PHE HZ 692 6.542 5.288 4.573 + 47PHE CE2 693 6.560 5.172 4.403 + 47PHE HE2 694 6.656 5.148 4.419 + 47PHE CD2 695 6.494 5.123 4.292 + 47PHE HD2 696 6.543 5.064 4.227 + 47PHE C 697 6.252 5.335 4.064 + 47PHE O 698 6.133 5.362 4.075 + 48SER N 699 6.349 5.423 4.087 + 48SER H 700 6.445 5.395 4.076 + 48SER CA 701 6.319 5.560 4.127 + 48SER HA 702 6.286 5.553 4.221 + 48SER CB 703 6.444 5.647 4.120 + 48SER HB1 704 6.519 5.606 4.173 + 48SER HB2 705 6.426 5.739 4.156 + 48SER OG 706 6.489 5.661 3.987 + 48SER HG 707 6.571 5.719 3.985 + 48SER C 708 6.210 5.619 4.040 + 48SER O 709 6.138 5.709 4.083 + 49SER N 710 6.198 5.570 3.917 + 49SER H 711 6.258 5.496 3.888 + 49SER CA 712 6.097 5.622 3.826 + 49SER HA 713 6.124 5.717 3.808 + 49SER CB 714 6.098 5.542 3.695 + 49SER HB1 715 6.190 5.537 3.657 + 49SER HB2 716 6.035 5.583 3.629 + 49SER OG 717 6.054 5.409 3.717 + 49SER HG 718 6.055 5.359 3.630 + 49SER C 719 5.960 5.618 3.890 + 49SER O 720 5.864 5.676 3.837 + 50LEU N 721 5.950 5.553 4.006 + 50LEU H 722 6.030 5.508 4.044 + 50LEU CA 723 5.823 5.548 4.078 + 50LEU HA 724 5.751 5.540 4.009 + 50LEU CB 725 5.819 5.425 4.169 + 50LEU HB1 726 5.736 5.432 4.225 + 50LEU HB2 727 5.900 5.428 4.228 + 50LEU CG 728 5.816 5.289 4.099 + 50LEU HG 729 5.895 5.283 4.038 + 50LEU CD1 730 5.826 5.176 4.201 + 50LEU HD11 731 5.824 5.088 4.153 + 50LEU HD12 732 5.912 5.185 4.252 + 50LEU HD13 733 5.749 5.182 4.264 + 50LEU CD2 734 5.690 5.274 4.015 + 50LEU HD21 735 5.690 5.184 3.970 + 50LEU HD22 736 5.610 5.281 4.074 + 50LEU HD23 737 5.687 5.346 3.946 + 50LEU C 738 5.805 5.677 4.158 + 50LEU O 739 5.693 5.723 4.178 + 51LYS N 740 5.917 5.733 4.205 + 51LYS H 741 6.005 5.690 4.185 + 51LYS CA 742 5.914 5.857 4.284 + 51LYS HA 743 5.863 5.835 4.367 + 51LYS CB 744 6.056 5.900 4.320 + 51LYS HB1 745 6.107 5.918 4.235 + 51LYS HB2 746 6.101 5.826 4.370 + 51LYS CG 747 6.063 6.026 4.405 + 51LYS HG1 748 6.010 6.011 4.488 + 51LYS HG2 749 6.024 6.102 4.354 + 51LYS CD 750 6.206 6.059 4.443 + 51LYS HD1 751 6.260 6.072 4.359 + 51LYS HD2 752 6.245 5.984 4.495 + 51LYS CE 753 6.213 6.186 4.526 + 51LYS HE1 754 6.160 6.174 4.610 + 51LYS HE2 755 6.175 6.262 4.474 + 51LYS NZ 756 6.353 6.220 4.564 + 51LYS HZ1 757 6.353 6.304 4.619 + 51LYS HZ2 758 6.392 6.146 4.617 + 51LYS HZ3 759 6.407 6.235 4.481 + 51LYS C 760 5.842 5.967 4.208 + 51LYS O 761 5.732 6.007 4.244 + 52ASP N 762 5.906 6.017 4.102 + 52ASP H 763 5.996 5.981 4.077 + 52ASP CA 764 5.846 6.124 4.022 + 52ASP HA 765 5.858 6.209 4.074 + 52ASP CB 766 5.919 6.138 3.888 + 52ASP HB1 767 5.865 6.198 3.828 + 52ASP HB2 768 5.927 6.048 3.846 + 52ASP CG 769 6.058 6.197 3.903 + 52ASP OD1 770 6.088 6.252 4.011 + 52ASP OD2 771 6.136 6.188 3.806 + 52ASP C 772 5.698 6.095 4.001 + 52ASP O 773 5.612 6.177 4.035 + 53TYR N 774 5.668 5.979 3.945 + 53TYR H 775 5.742 5.917 3.919 + 53TYR CA 776 5.530 5.941 3.919 + 53TYR HA 777 5.492 6.013 3.860 + 53TYR CB 778 5.524 5.806 3.847 + 53TYR HB1 779 5.567 5.737 3.904 + 53TYR HB2 780 5.573 5.814 3.761 + 53TYR CG 781 5.383 5.760 3.816 + 53TYR CD1 782 5.313 5.813 3.709 + 53TYR HD1 783 5.355 5.883 3.651 + 53TYR CE1 784 5.184 5.771 3.680 + 53TYR HE1 785 5.135 5.810 3.602 + 53TYR CZ 786 5.124 5.675 3.759 + 53TYR OH 787 4.997 5.633 3.730 + 53TYR HH 788 4.969 5.563 3.796 + 53TYR CE2 789 5.193 5.620 3.867 + 53TYR HE2 790 5.150 5.550 3.924 + 53TYR CD2 791 5.321 5.663 3.894 + 53TYR HD2 792 5.371 5.624 3.972 + 53TYR C 793 5.451 5.936 4.050 + 53TYR O 794 5.338 5.984 4.057 + 54TRP N 795 5.510 5.877 4.154 + 54TRP H 796 5.602 5.839 4.143 + 54TRP CA 797 5.443 5.868 4.283 + 54TRP HA 798 5.353 5.828 4.264 + 54TRP CB 799 5.521 5.777 4.378 + 54TRP HB1 800 5.613 5.815 4.391 + 54TRP HB2 801 5.529 5.686 4.337 + 54TRP CG 802 5.458 5.761 4.513 + 54TRP CD1 803 5.363 5.670 4.548 + 54TRP HD1 804 5.324 5.601 4.487 + 54TRP NE1 805 5.329 5.687 4.680 + 54TRP HE1 806 5.261 5.632 4.730 + 54TRP CE2 807 5.402 5.791 4.732 + 54TRP CZ2 808 5.402 5.845 4.861 + 54TRP HZ2 809 5.343 5.808 4.932 + 54TRP CH2 810 5.486 5.950 4.885 + 54TRP HH2 811 5.489 5.991 4.976 + 54TRP CZ3 812 5.569 6.001 4.784 + 54TRP HZ3 813 5.630 6.078 4.805 + 54TRP CE3 814 5.569 5.947 4.657 + 54TRP HE3 815 5.629 5.985 4.586 + 54TRP CD2 816 5.484 5.840 4.629 + 54TRP C 817 5.426 6.007 4.344 + 54TRP O 818 5.315 6.048 4.378 + 55SER N 819 5.537 6.079 4.357 + 55SER H 820 5.624 6.039 4.327 + 55SER CA 821 5.536 6.213 4.414 + 55SER HA 822 5.514 6.202 4.511 + 55SER CB 823 5.673 6.279 4.399 + 55SER HB1 824 5.745 6.220 4.438 + 55SER HB2 825 5.675 6.368 4.445 + 55SER OG 826 5.705 6.301 4.263 + 55SER HG 827 5.795 6.344 4.256 + 55SER C 828 5.429 6.298 4.346 + 55SER O 829 5.367 6.383 4.410 + 56THR N 830 5.407 6.273 4.218 + 56THR H 831 5.461 6.203 4.171 + 56THR CA 832 5.306 6.348 4.144 + 56THR HA 833 5.318 6.443 4.173 + 56THR CB 834 5.327 6.336 3.992 + 56THR HB 835 5.253 6.381 3.942 + 56THR CG2 836 5.462 6.396 3.952 + 56THR HG21 837 5.474 6.387 3.853 + 56THR HG22 838 5.465 6.492 3.978 + 56THR HG23 839 5.535 6.346 3.999 + 56THR OG1 840 5.325 6.198 3.953 + 56THR HG1 841 5.339 6.191 3.854 + 56THR C 842 5.167 6.297 4.181 + 56THR O 843 5.094 6.362 4.256 + 57VAL N 844 5.129 6.180 4.127 + 57VAL H 845 5.193 6.131 4.067 + 57VAL CA 846 4.997 6.122 4.155 + 57VAL HA 847 4.935 6.170 4.093 + 57VAL CB 848 4.995 5.971 4.124 + 57VAL HB 849 5.070 5.926 4.173 + 57VAL CG1 850 4.864 5.909 4.172 + 57VAL HG11 851 4.864 5.811 4.151 + 57VAL HG12 852 4.855 5.922 4.271 + 57VAL HG13 853 4.787 5.953 4.125 + 57VAL CG2 854 5.014 5.946 3.975 + 57VAL HG21 855 5.012 5.848 3.957 + 57VAL HG22 856 4.941 5.991 3.924 + 57VAL HG23 857 5.103 5.984 3.946 + 57VAL C 858 4.955 6.146 4.299 + 57VAL O 859 4.858 6.216 4.326 + 58GLU N 860 5.029 6.087 4.393 + 58GLU H 861 5.107 6.031 4.366 + 58GLU CA 862 4.998 6.104 4.534 + 58GLU HA 863 4.916 6.048 4.551 + 58GLU CB 864 5.113 6.054 4.621 + 58GLU HB1 865 5.195 6.109 4.600 + 58GLU HB2 866 5.131 5.958 4.599 + 58GLU CG 867 5.087 6.064 4.771 + 58GLU HG1 868 5.062 6.158 4.793 + 58GLU HG2 869 5.171 6.040 4.820 + 58GLU CD 870 4.976 5.972 4.817 + 58GLU OE1 871 4.946 5.875 4.745 + 58GLU OE2 872 4.920 5.997 4.925 + 58GLU C 873 4.967 6.250 4.565 + 58GLU O 874 4.858 6.283 4.611 + 59ASP N 875 5.064 6.337 4.540 + 59ASP H 876 5.151 6.305 4.503 + 59ASP CA 877 5.045 6.480 4.566 + 59ASP HA 878 5.026 6.487 4.664 + 59ASP CB 879 5.172 6.558 4.531 + 59ASP HB1 880 5.151 6.655 4.531 + 59ASP HB2 881 5.203 6.530 4.440 + 59ASP CG 882 5.284 6.533 4.630 + 59ASP OD1 883 5.257 6.478 4.739 + 59ASP OD2 884 5.400 6.568 4.599 + 59ASP C 885 4.927 6.532 4.486 + 59ASP O 886 4.843 6.605 4.539 + 60LYS N 887 4.921 6.497 4.358 + 60LYS H 888 4.992 6.437 4.321 + 60LYS CA 889 4.813 6.543 4.272 + 60LYS HA 890 4.809 6.642 4.284 + 60LYS CB 891 4.842 6.508 4.126 + 60LYS HB1 892 4.761 6.528 4.072 + 60LYS HB2 893 4.863 6.410 4.120 + 60LYS CG 894 4.959 6.585 4.067 + 60LYS HG1 895 5.042 6.565 4.120 + 60LYS HG2 896 4.940 6.683 4.071 + 60LYS CD 897 4.983 6.546 3.922 + 60LYS HD1 898 4.901 6.565 3.869 + 60LYS HD2 899 5.003 6.448 3.917 + 60LYS CE 900 5.100 6.622 3.862 + 60LYS HE1 901 5.182 6.604 3.915 + 60LYS HE2 902 5.080 6.720 3.864 + 60LYS NZ 903 5.126 6.583 3.721 + 60LYS HZ1 904 5.203 6.636 3.685 + 60LYS HZ2 905 5.147 6.486 3.716 + 60LYS HZ3 906 5.044 6.602 3.665 + 60LYS C 907 4.680 6.483 4.314 + 60LYS O 908 4.574 6.522 4.265 + 61PHE N 909 4.686 6.389 4.406 + 61PHE H 910 4.774 6.360 4.443 + 61PHE CA 911 4.564 6.327 4.454 + 61PHE HA 912 4.515 6.292 4.374 + 61PHE CB 913 4.596 6.210 4.548 + 61PHE HB1 914 4.646 6.245 4.627 + 61PHE HB2 915 4.653 6.144 4.499 + 61PHE CG 916 4.474 6.138 4.598 + 61PHE CD1 917 4.405 6.051 4.516 + 61PHE HD1 918 4.435 6.037 4.422 + 61PHE CE1 919 4.293 5.984 4.562 + 61PHE HE1 920 4.243 5.922 4.502 + 61PHE CZ 921 4.250 6.003 4.692 + 61PHE HZ 922 4.169 5.955 4.726 + 61PHE CE2 923 4.318 6.089 4.774 + 61PHE HE2 924 4.287 6.103 4.868 + 61PHE CD2 925 4.430 6.156 4.728 + 61PHE HD2 926 4.479 6.218 4.789 + 61PHE C 927 4.480 6.433 4.524 + 61PHE O 928 4.357 6.421 4.532 + 62SER N 929 4.547 6.537 4.572 + 62SER H 930 4.646 6.541 4.562 + 62SER CA 931 4.476 6.647 4.639 + 62SER HA 932 4.417 6.603 4.707 + 62SER CB 933 4.576 6.740 4.709 + 62SER HB1 934 4.639 6.779 4.643 + 62SER HB2 935 4.627 6.690 4.779 + 62SER OG 936 4.509 6.847 4.773 + 62SER HG 937 4.576 6.906 4.818 + 62SER C 938 4.391 6.725 4.540 + 62SER O 939 4.272 6.746 4.561 + 63GLU N 940 4.455 6.770 4.432 + 63GLU H 941 4.552 6.749 4.420 + 63GLU CA 942 4.386 6.849 4.330 + 63GLU HA 943 4.329 6.912 4.381 + 63GLU CB 944 4.488 6.925 4.243 + 63GLU HB1 945 4.439 6.966 4.167 + 63GLU HB2 946 4.555 6.859 4.208 + 63GLU CG 947 4.563 7.034 4.317 + 63GLU HG1 948 4.611 6.994 4.395 + 63GLU HG2 949 4.496 7.102 4.350 + 63GLU CD 950 4.664 7.105 4.229 + 63GLU OE1 951 4.686 7.059 4.115 + 63GLU OE2 952 4.720 7.207 4.274 + 63GLU C 953 4.298 6.763 4.241 + 63GLU O 954 4.196 6.809 4.190 + 64PHE N 955 4.338 6.638 4.219 + 64PHE H 956 4.422 6.605 4.263 + 64PHE CA 957 4.263 6.549 4.132 + 64PHE HA 958 4.261 6.594 4.043 + 64PHE CB 959 4.331 6.413 4.122 + 64PHE HB1 960 4.336 6.372 4.213 + 64PHE HB2 961 4.424 6.426 4.086 + 64PHE CG 962 4.261 6.316 4.031 + 64PHE CD1 963 4.273 6.326 3.894 + 64PHE HD1 964 4.330 6.398 3.854 + 64PHE CE1 965 4.208 6.237 3.811 + 64PHE HE1 966 4.218 6.244 3.711 + 64PHE CZ 967 4.130 6.137 3.865 + 64PHE HZ 968 4.083 6.072 3.805 + 64PHE CE2 969 4.117 6.126 4.001 + 64PHE HE2 970 4.060 6.054 4.040 + 64PHE CD2 971 4.182 6.215 4.084 + 64PHE HD2 972 4.172 6.207 4.183 + 64PHE C 973 4.120 6.533 4.183 + 64PHE O 974 4.037 6.470 4.117 + 65TRP N 975 4.092 6.590 4.299 + 65TRP H 976 4.163 6.640 4.348 + 65TRP CA 977 3.958 6.582 4.355 + 65TRP HA 978 3.926 6.489 4.336 + 65TRP CB 979 3.962 6.605 4.506 + 65TRP HB1 980 3.998 6.696 4.524 + 65TRP HB2 981 4.021 6.536 4.548 + 65TRP CG 982 3.827 6.595 4.572 + 65TRP CD1 983 3.766 6.482 4.618 + 65TRP HD1 984 3.806 6.390 4.614 + 65TRP NE1 985 3.644 6.513 4.671 + 65TRP HE1 986 3.580 6.447 4.712 + 65TRP CE2 987 3.623 6.648 4.660 + 65TRP CZ2 988 3.514 6.725 4.699 + 65TRP HZ2 989 3.435 6.684 4.744 + 65TRP CH2 990 3.520 6.860 4.676 + 65TRP HH2 991 3.444 6.918 4.703 + 65TRP CZ3 992 3.632 6.917 4.613 + 65TRP HZ3 993 3.633 7.016 4.597 + 65TRP CE3 994 3.740 6.841 4.574 + 65TRP HE3 995 3.819 6.883 4.530 + 65TRP CD2 996 3.736 6.703 4.598 + 65TRP C 997 3.866 6.684 4.287 + 65TRP O 998 3.758 6.650 4.239 + 66ASP N 999 3.911 6.809 4.282 + 66ASP H 1000 4.000 6.831 4.324 + 66ASP CA 1001 3.835 6.917 4.218 + 66ASP HA 1002 3.738 6.893 4.230 + 66ASP CB 1003 3.863 7.051 4.286 + 66ASP HB1 1004 3.960 7.073 4.275 + 66ASP HB2 1005 3.842 7.043 4.384 + 66ASP CG 1006 3.781 7.164 4.228 + 66ASP OD1 1007 3.714 7.142 4.125 + 66ASP OD2 1008 3.783 7.275 4.286 + 66ASP C 1009 3.868 6.924 4.070 + 66ASP O 1010 3.980 6.957 4.031 + 67LEU N 1011 3.768 6.894 3.988 + 67LEU H 1012 3.680 6.868 4.028 + 67LEU CA 1013 3.783 6.896 3.844 + 67LEU HA 1014 3.878 6.875 3.824 + 67LEU CB 1015 3.693 6.791 3.779 + 67LEU HB1 1016 3.704 6.797 3.680 + 67LEU HB2 1017 3.598 6.812 3.803 + 67LEU CG 1018 3.719 6.645 3.819 + 67LEU HG 1019 3.711 6.638 3.919 + 67LEU CD1 1020 3.617 6.552 3.756 + 67LEU HD11 1021 3.636 6.458 3.783 + 67LEU HD12 1022 3.525 6.578 3.786 + 67LEU HD13 1023 3.622 6.560 3.656 + 67LEU CD2 1024 3.860 6.603 3.780 + 67LEU HD21 1025 3.875 6.508 3.807 + 67LEU HD22 1026 3.871 6.612 3.681 + 67LEU HD23 1027 3.926 6.662 3.826 + 67LEU C 1028 3.749 7.035 3.792 + 67LEU O 1029 3.733 7.129 3.870 + 68ASP N 1030 3.742 7.049 3.660 + 68ASP H 1031 3.757 6.969 3.602 + 68ASP CA 1032 3.714 7.178 3.599 + 68ASP HA 1033 3.790 7.238 3.623 + 68ASP CB 1034 3.709 7.165 3.446 + 68ASP HB1 1035 3.673 7.249 3.408 + 68ASP HB2 1036 3.649 7.088 3.423 + 68ASP CG 1037 3.846 7.139 3.386 + 68ASP OD1 1038 3.947 7.155 3.458 + 68ASP OD2 1039 3.852 7.104 3.266 + 68ASP C 1040 3.582 7.233 3.654 + 68ASP O 1041 3.507 7.160 3.718 + 69PRO N 1042 3.555 7.360 3.633 + 69PRO CD 1043 3.628 7.454 3.540 + 69PRO HD1 1044 3.613 7.429 3.445 + 69PRO HD2 1045 3.726 7.455 3.560 + 69PRO CG 1046 3.564 7.586 3.571 + 69PRO HG1 1047 3.567 7.646 3.491 + 69PRO HG2 1048 3.612 7.631 3.647 + 69PRO CB 1049 3.423 7.557 3.610 + 69PRO HB1 1050 3.366 7.549 3.528 + 69PRO HB2 1051 3.387 7.630 3.668 + 69PRO CA 1052 3.431 7.424 3.686 + 69PRO HA 1053 3.435 7.436 3.785 + 69PRO C 1054 3.308 7.339 3.660 + 69PRO O 1055 3.201 7.363 3.717 + 70GLU N 1056 3.324 7.236 3.577 + 70GLU H 1057 3.413 7.221 3.533 + 70GLU CA 1058 3.214 7.144 3.548 + 70GLU HA 1059 3.139 7.168 3.610 + 70GLU CB 1060 3.166 7.161 3.403 + 70GLU HB1 1061 3.097 7.091 3.385 + 70GLU HB2 1062 3.245 7.147 3.343 + 70GLU CG 1063 3.107 7.297 3.373 + 70GLU HG1 1064 3.096 7.306 3.274 + 70GLU HG2 1065 3.169 7.368 3.406 + 70GLU CD 1066 2.971 7.318 3.439 + 70GLU OE1 1067 2.890 7.223 3.438 + 70GLU OE2 1068 2.947 7.428 3.491 + 70GLU C 1069 3.257 7.000 3.574 + 70GLU O 1070 3.336 6.943 3.498 + 71VAL N 1071 3.203 6.940 3.680 + 71VAL H 1072 3.140 6.991 3.738 + 71VAL CA 1073 3.234 6.802 3.713 + 71VAL HA 1074 3.321 6.781 3.668 + 71VAL CB 1075 3.251 6.782 3.865 + 71VAL HB 1076 3.165 6.806 3.911 + 71VAL CG1 1077 3.283 6.637 3.896 + 71VAL HG11 1078 3.294 6.626 3.995 + 71VAL HG12 1079 3.209 6.578 3.864 + 71VAL HG13 1080 3.368 6.611 3.850 + 71VAL CG2 1081 3.360 6.874 3.918 + 71VAL HG21 1082 3.370 6.860 4.017 + 71VAL HG22 1083 3.446 6.853 3.872 + 71VAL HG23 1084 3.335 6.969 3.900 + 71VAL C 1085 3.123 6.712 3.658 + 71VAL O 1086 3.024 6.686 3.727 + 72ARG N 1087 3.140 6.665 3.534 + 72ARG H 1088 3.223 6.691 3.484 + 72ARG CA 1089 3.041 6.578 3.470 + 72ARG HA 1090 2.976 6.554 3.542 + 72ARG CB 1091 2.971 6.651 3.356 + 72ARG HB1 1092 2.912 6.586 3.308 + 72ARG HB2 1093 3.040 6.686 3.293 + 72ARG CG 1094 2.885 6.768 3.401 + 72ARG HG1 1095 2.942 6.833 3.452 + 72ARG HG2 1096 2.812 6.734 3.461 + 72ARG CD 1097 2.822 6.839 3.283 + 72ARG HD1 1098 2.758 6.778 3.236 + 72ARG HD2 1099 2.893 6.869 3.219 + 72ARG NE 1100 2.747 6.958 3.324 + 72ARG HE 1101 2.796 7.045 3.329 + 72ARG CZ 1102 2.618 6.958 3.355 + 72ARG NH1 1103 2.558 7.071 3.391 + 72ARG HH11 1104 2.610 7.156 3.395 + 72ARG HH12 1105 2.461 7.070 3.414 + 72ARG NH2 1106 2.548 6.845 3.349 + 72ARG HH21 1107 2.593 6.760 3.322 + 72ARG HH22 1108 2.451 6.845 3.373 + 72ARG C 1109 3.107 6.450 3.417 + 72ARG O 1110 3.224 6.453 3.381 + 73PRO N 1111 3.036 6.339 3.408 + 73PRO CD 1112 2.901 6.311 3.463 + 73PRO HD1 1113 2.835 6.379 3.431 + 73PRO HD2 1114 2.902 6.310 3.563 + 73PRO CG 1115 2.868 6.175 3.408 + 73PRO HG1 1116 2.823 6.183 3.320 + 73PRO HG2 1117 2.810 6.125 3.472 + 73PRO CB 1118 2.999 6.105 3.392 + 73PRO HB1 1119 2.993 6.035 3.320 + 73PRO HB2 1120 3.026 6.061 3.478 + 73PRO CA 1121 3.097 6.215 3.353 + 73PRO HA 1122 3.189 6.200 3.390 + 73PRO C 1123 3.113 6.226 3.201 + 73PRO O 1124 3.187 6.148 3.140 + 74THR N 1125 3.041 6.320 3.140 + 74THR H 1126 2.982 6.380 3.194 + 74THR CA 1127 3.046 6.336 2.994 + 74THR HA 1128 3.053 6.242 2.961 + 74THR CB 1129 2.918 6.405 2.941 + 74THR HB 1130 2.904 6.493 2.987 + 74THR CG2 1131 2.927 6.424 2.791 + 74THR HG21 1132 2.844 6.469 2.758 + 74THR HG22 1133 3.006 6.481 2.768 + 74THR HG23 1134 2.936 6.335 2.746 + 74THR OG1 1135 2.804 6.325 2.971 + 74THR HG1 1136 2.722 6.370 2.937 + 74THR C 1137 3.167 6.416 2.949 + 74THR O 1138 3.255 6.363 2.882 + 75SER N 1139 3.168 6.543 2.984 + 75SER H 1140 3.093 6.580 3.039 + 75SER CA 1141 3.277 6.631 2.943 + 75SER HA 1142 3.276 6.629 2.843 + 75SER CB 1143 3.253 6.773 2.994 + 75SER HB1 1144 3.332 6.832 2.973 + 75SER HB2 1145 3.236 6.773 3.092 + 75SER OG 1146 3.140 6.831 2.931 + 75SER HG 1147 3.126 6.924 2.966 + 75SER C 1148 3.410 6.578 2.994 + 75SER O 1149 3.511 6.585 2.925 + 76ALA N 1150 3.410 6.524 3.116 + 76ALA H 1151 3.325 6.521 3.168 + 76ALA CA 1152 3.532 6.470 3.173 + 76ALA HA 1153 3.595 6.547 3.184 + 76ALA CB 1154 3.504 6.408 3.309 + 76ALA HB1 1155 3.589 6.371 3.347 + 76ALA HB2 1156 3.468 6.478 3.370 + 76ALA HB3 1157 3.437 6.334 3.299 + 76ALA C 1158 3.593 6.366 3.078 + 76ALA O 1159 3.705 6.384 3.030 + 77VAL N 1160 3.520 6.258 3.055 + 77VAL H 1161 3.430 6.249 3.097 + 77VAL CA 1162 3.570 6.152 2.968 + 77VAL HA 1163 3.656 6.122 3.009 + 77VAL CB 1164 3.472 6.033 2.962 + 77VAL HB 1165 3.381 6.067 2.938 + 77VAL CG1 1166 3.514 5.934 2.855 + 77VAL HG11 1167 3.450 5.858 2.852 + 77VAL HG12 1168 3.516 5.979 2.766 + 77VAL HG13 1169 3.606 5.900 2.876 + 77VAL CG2 1170 3.462 5.965 3.098 + 77VAL HG21 1171 3.398 5.888 3.092 + 77VAL HG22 1172 3.553 5.931 3.124 + 77VAL HG23 1173 3.430 6.031 3.166 + 77VAL C 1174 3.595 6.206 2.827 + 77VAL O 1175 3.702 6.185 2.771 + 78ALA N 1176 3.497 6.277 2.772 + 78ALA H 1177 3.412 6.291 2.823 + 78ALA CA 1178 3.512 6.335 2.639 + 78ALA HA 1179 3.543 6.261 2.580 + 78ALA CB 1180 3.379 6.388 2.589 + 78ALA HB1 1181 3.390 6.427 2.498 + 78ALA HB2 1182 3.313 6.312 2.585 + 78ALA HB3 1183 3.345 6.458 2.651 + 78ALA C 1184 3.616 6.447 2.641 + 78ALA O 1185 3.657 6.497 2.537 + 79ALA N 1186 3.659 6.483 2.762 + 79ALA H 1187 3.622 6.438 2.843 + 79ALA CA 1188 3.758 6.589 2.778 + 79ALA HA 1189 3.839 6.559 2.727 + 79ALA CB 1190 3.706 6.720 2.720 + 79ALA HB1 1191 3.775 6.791 2.732 + 79ALA HB2 1192 3.687 6.708 2.622 + 79ALA HB3 1193 3.622 6.746 2.767 + 79ALA C 1194 3.794 6.608 2.925 + 79ALA OC1 1195 3.732 6.692 2.989 + 79ALA OC2 1196 3.881 6.537 2.972 + 9.00078 9.00078 9.00078