Mercurial > repos > chemteam > gmx_sim
view test-data/processed.gro @ 3:4dba9a5b74fc draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa"
| author | chemteam |
|---|---|
| date | Sun, 01 Dec 2019 09:14:59 -0500 |
| parents | 1a5960636405 |
| children | a97dcfc23b4b |
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LYSOZYME 2194 1LYS N 1 3.536 2.234 -1.198 1LYS H1 2 3.612 2.288 -1.236 1LYS H2 3 3.470 2.214 -1.270 1LYS H3 4 3.492 2.286 -1.125 1LYS CA 5 3.589 2.107 -1.143 1LYS HA 6 3.633 2.055 -1.216 1LYS CB 7 3.687 2.144 -1.031 1LYS HB1 8 3.763 2.195 -1.070 1LYS HB2 9 3.639 2.201 -0.964 1LYS CG 10 3.745 2.025 -0.956 1LYS HG1 11 3.676 1.989 -0.894 1LYS HG2 12 3.770 1.954 -1.023 1LYS CD 13 3.869 2.065 -0.877 1LYS HD1 14 3.945 2.083 -0.940 1LYS HD2 15 3.849 2.147 -0.824 1LYS CE 16 3.906 1.951 -0.784 1LYS HE1 17 3.841 1.946 -0.708 1LYS HE2 18 3.906 1.864 -0.833 1LYS NZ 19 4.042 1.977 -0.730 1LYS HZ1 20 4.069 1.903 -0.668 1LYS HZ2 21 4.108 1.982 -0.806 1LYS HZ3 22 4.042 2.064 -0.680 1LYS C 23 3.474 2.026 -1.084 1LYS O 24 3.395 2.081 -1.008 2VAL N 25 3.474 1.896 -1.104 2VAL H 26 3.536 1.860 -1.174 2VAL CA 27 3.390 1.800 -1.033 2VAL HA 28 3.317 1.852 -0.990 2VAL CB 29 3.314 1.703 -1.123 2VAL HB 30 3.386 1.652 -1.170 2VAL CG1 31 3.225 1.608 -1.043 2VAL HG11 32 3.177 1.547 -1.106 2VAL HG12 33 3.282 1.555 -0.981 2VAL HG13 34 3.158 1.661 -0.991 2VAL CG2 35 3.229 1.771 -1.229 2VAL HG21 36 3.183 1.702 -1.284 2VAL HG22 37 3.162 1.830 -1.185 2VAL HG23 38 3.288 1.827 -1.288 2VAL C 39 3.480 1.731 -0.929 2VAL O 40 3.576 1.661 -0.966 3PHE N 41 3.449 1.755 -0.804 3PHE H 42 3.375 1.819 -0.784 3PHE CA 43 3.519 1.690 -0.692 3PHE HA 44 3.615 1.697 -0.717 3PHE CB 45 3.497 1.763 -0.559 3PHE HB1 46 3.405 1.802 -0.558 3PHE HB2 47 3.506 1.698 -0.484 3PHE CG 48 3.594 1.874 -0.538 3PHE CD1 49 3.567 2.005 -0.580 3PHE HD1 50 3.481 2.025 -0.627 3PHE CD2 51 3.700 1.856 -0.447 3PHE HD2 52 3.713 1.766 -0.405 3PHE CE1 53 3.658 2.108 -0.557 3PHE HE1 54 3.648 2.195 -0.604 3PHE CE2 55 3.787 1.959 -0.416 3PHE HE2 56 3.866 1.942 -0.357 3PHE CZ 57 3.764 2.087 -0.467 3PHE HZ 58 3.822 2.164 -0.439 3PHE C 59 3.474 1.544 -0.677 3PHE O 60 3.352 1.516 -0.686 4GLY N 61 3.572 1.464 -0.633 4GLY H 62 3.667 1.495 -0.632 4GLY CA 63 3.537 1.328 -0.587 4GLY HA1 64 3.462 1.292 -0.643 4GLY HA2 65 3.616 1.268 -0.594 4GLY C 66 3.492 1.342 -0.442 4GLY O 67 3.530 1.440 -0.378 5ARG N 68 3.405 1.254 -0.397 5ARG H 69 3.371 1.184 -0.460 5ARG CA 70 3.356 1.254 -0.259 5ARG HA 71 3.298 1.334 -0.252 5ARG CB 72 3.276 1.126 -0.233 5ARG HB1 73 3.200 1.122 -0.297 5ARG HB2 74 3.336 1.047 -0.247 5ARG CG 75 3.221 1.120 -0.092 5ARG HG1 76 3.297 1.117 -0.027 5ARG HG2 77 3.165 1.201 -0.075 5ARG CD 78 3.138 1.000 -0.072 5ARG HD1 79 3.104 0.999 0.022 5ARG HD2 80 3.060 1.005 -0.135 5ARG NE 81 3.206 0.875 -0.096 5ARG HE 82 3.202 0.840 -0.189 5ARG CZ 83 3.273 0.801 -0.010 5ARG NH1 84 3.284 0.833 0.119 5ARG HH11 85 3.239 0.916 0.153 5ARG HH12 86 3.336 0.775 0.181 5ARG NH2 87 3.325 0.684 -0.053 5ARG HH21 88 3.311 0.655 -0.147 5ARG HH22 89 3.376 0.626 0.010 5ARG C 90 3.467 1.273 -0.156 5ARG O 91 3.467 1.365 -0.070 6CYS N 92 3.567 1.185 -0.161 6CYS H 93 3.567 1.116 -0.233 6CYS CA 94 3.678 1.187 -0.065 6CYS HA 95 3.631 1.202 0.022 6CYS CB 96 3.749 1.053 -0.062 6CYS HB1 97 3.770 1.034 -0.158 6CYS HB2 98 3.834 1.072 -0.013 6CYS SG 99 3.654 0.920 0.014 6CYS C 100 3.775 1.305 -0.078 6CYS O 101 3.815 1.361 0.026 7GLU N 102 3.786 1.348 -0.202 7GLU H 103 3.740 1.300 -0.276 7GLU CA 104 3.868 1.469 -0.231 7GLU HA 105 3.960 1.455 -0.193 7GLU CB 106 3.878 1.485 -0.382 7GLU HB1 107 3.923 1.402 -0.417 7GLU HB2 108 3.785 1.489 -0.417 7GLU CG 109 3.954 1.605 -0.438 7GLU HG1 110 3.913 1.687 -0.399 7GLU HG2 111 4.049 1.598 -0.407 7GLU CD 112 3.958 1.624 -0.587 7GLU OE1 113 3.867 1.564 -0.649 7GLU OE2 114 4.042 1.695 -0.638 7GLU C 115 3.805 1.593 -0.166 7GLU O 116 3.874 1.673 -0.101 8LEU N 117 3.674 1.605 -0.182 8LEU H 118 3.626 1.535 -0.235 8LEU CA 119 3.596 1.716 -0.125 8LEU HA 120 3.640 1.801 -0.156 8LEU CB 121 3.453 1.717 -0.181 8LEU HB1 122 3.457 1.722 -0.281 8LEU HB2 123 3.406 1.633 -0.153 8LEU CG 124 3.372 1.835 -0.131 8LEU HG 125 3.378 1.842 -0.031 8LEU CD1 126 3.430 1.966 -0.184 8LEU HD11 127 3.376 2.043 -0.150 8LEU HD12 128 3.524 1.975 -0.153 8LEU HD13 129 3.427 1.965 -0.284 8LEU CD2 130 3.225 1.814 -0.160 8LEU HD21 131 3.172 1.893 -0.126 8LEU HD22 132 3.211 1.805 -0.258 8LEU HD23 133 3.193 1.731 -0.114 8LEU C 134 3.605 1.713 0.027 8LEU O 135 3.616 1.817 0.092 9ALA N 136 3.575 1.598 0.083 9ALA H 137 3.546 1.522 0.024 9ALA CA 138 3.584 1.576 0.228 9ALA HA 139 3.508 1.626 0.269 9ALA CB 140 3.566 1.429 0.262 9ALA HB1 141 3.572 1.416 0.361 9ALA HB2 142 3.476 1.398 0.230 9ALA HB3 143 3.637 1.375 0.218 9ALA C 144 3.714 1.631 0.284 9ALA O 145 3.715 1.698 0.390 10ALA N 146 3.827 1.598 0.220 10ALA H 147 3.820 1.539 0.140 10ALA CA 148 3.961 1.643 0.262 10ALA HA 149 3.969 1.619 0.358 10ALA CB 150 4.071 1.571 0.184 10ALA HB1 151 4.160 1.603 0.215 10ALA HB2 152 4.064 1.472 0.201 10ALA HB3 153 4.060 1.589 0.086 10ALA C 154 3.974 1.794 0.246 10ALA O 155 4.019 1.850 0.347 11ALA N 156 3.923 1.852 0.139 11ALA H 157 3.881 1.795 0.067 11ALA CA 158 3.926 1.998 0.122 11ALA HA 159 4.023 2.023 0.133 11ALA CB 160 3.887 2.042 -0.018 11ALA HB1 161 3.891 2.142 -0.024 11ALA HB2 162 3.950 2.002 -0.084 11ALA HB3 163 3.794 2.011 -0.037 11ALA C 164 3.849 2.070 0.232 11ALA O 165 3.895 2.166 0.295 12MET N 166 3.729 2.021 0.259 12MET H 167 3.697 1.942 0.207 12MET CA 168 3.640 2.078 0.361 12MET HA 169 3.634 2.175 0.339 12MET CB 170 3.499 2.021 0.352 12MET HB1 171 3.504 1.921 0.348 12MET HB2 172 3.446 2.050 0.431 12MET CG 173 3.432 2.072 0.227 12MET HG1 174 3.432 2.172 0.233 12MET HG2 175 3.490 2.044 0.150 12MET SD 176 3.263 1.999 0.223 12MET CE 177 3.179 2.114 0.114 12MET HE1 178 3.084 2.085 0.103 12MET HE2 179 3.182 2.205 0.153 12MET HE3 180 3.224 2.114 0.025 12MET C 181 3.699 2.072 0.501 12MET O 182 3.691 2.164 0.584 13LYS N 183 3.769 1.963 0.531 13LYS H 184 3.774 1.891 0.462 13LYS CA 185 3.839 1.939 0.658 13LYS HA 186 3.775 1.946 0.735 13LYS CB 187 3.893 1.795 0.657 13LYS HB1 188 3.816 1.732 0.650 13LYS HB2 189 3.952 1.785 0.577 13LYS CG 190 3.974 1.755 0.780 13LYS HG1 191 4.051 1.699 0.750 13LYS HG2 192 4.009 1.839 0.823 13LYS CD 193 3.897 1.678 0.883 13LYS HD1 194 3.922 1.711 0.974 13LYS HD2 195 3.799 1.691 0.868 13LYS CE 196 3.929 1.531 0.875 13LYS HE1 197 3.968 1.510 0.785 13LYS HE2 198 3.996 1.507 0.946 13LYS NZ 199 3.808 1.446 0.895 13LYS HZ1 200 3.833 1.350 0.888 13LYS HZ2 201 3.768 1.465 0.985 13LYS HZ3 202 3.740 1.468 0.824 13LYS C 203 3.946 2.047 0.673 13LYS O 204 3.951 2.114 0.778 14ARG N 205 4.027 2.063 0.569 14ARG H 206 4.011 2.009 0.486 14ARG CA 207 4.139 2.158 0.571 14ARG HA 208 4.189 2.135 0.655 14ARG CB 209 4.239 2.135 0.460 14ARG HB1 210 4.328 2.162 0.495 14ARG HB2 211 4.239 2.037 0.440 14ARG CG 212 4.217 2.208 0.329 14ARG HG1 213 4.145 2.162 0.277 14ARG HG2 214 4.190 2.302 0.347 14ARG CD 215 4.344 2.207 0.249 14ARG HD1 216 4.336 2.269 0.171 14ARG HD2 217 4.421 2.237 0.306 14ARG NE 218 4.369 2.071 0.201 14ARG HE 219 4.430 2.011 0.253 14ARG CZ 220 4.310 2.026 0.089 14ARG NH1 221 4.269 2.119 0.002 14ARG HH11 222 4.284 2.216 0.022 14ARG HH12 223 4.225 2.091 -0.083 14ARG NH2 224 4.295 1.896 0.069 14ARG HH21 225 4.328 1.830 0.137 14ARG HH22 226 4.251 1.863 -0.015 14ARG C 227 4.093 2.302 0.588 14ARG O 228 4.156 2.383 0.658 15HIS N 229 3.968 2.325 0.546 15HIS H 230 3.914 2.249 0.510 15HIS CA 231 3.908 2.459 0.553 15HIS HA 232 3.988 2.519 0.554 15HIS CB 233 3.822 2.492 0.428 15HIS HB1 234 3.773 2.410 0.398 15HIS HB2 235 3.757 2.564 0.450 15HIS CG 236 3.908 2.539 0.317 15HIS ND1 237 3.946 2.464 0.209 15HIS CD2 238 3.974 2.657 0.299 15HIS HD2 239 3.966 2.739 0.356 15HIS CE1 240 4.021 2.531 0.126 15HIS HE1 241 4.049 2.504 0.034 15HIS NE2 242 4.052 2.642 0.189 15HIS HE2 243 4.124 2.706 0.160 15HIS C 244 3.831 2.486 0.681 15HIS O 245 3.761 2.588 0.695 16GLY N 246 3.830 2.393 0.772 16GLY H 247 3.869 2.305 0.746 16GLY CA 248 3.776 2.402 0.907 16GLY HA1 249 3.825 2.334 0.962 16GLY HA2 250 3.799 2.494 0.940 16GLY C 251 3.626 2.380 0.921 16GLY O 252 3.565 2.440 1.013 17LEU N 253 3.566 2.307 0.827 17LEU H 254 3.622 2.270 0.753 17LEU CA 255 3.424 2.280 0.830 17LEU HA 256 3.386 2.364 0.869 17LEU CB 257 3.365 2.265 0.690 17LEU HB1 258 3.425 2.204 0.639 17LEU HB2 259 3.275 2.222 0.700 17LEU CG 260 3.345 2.389 0.606 17LEU HG 261 3.433 2.436 0.598 17LEU CD1 262 3.293 2.342 0.470 17LEU HD11 263 3.279 2.421 0.411 17LEU HD12 264 3.360 2.281 0.429 17LEU HD13 265 3.207 2.293 0.483 17LEU CD2 266 3.256 2.495 0.668 17LEU HD21 267 3.248 2.573 0.606 17LEU HD22 268 3.165 2.456 0.684 17LEU HD23 269 3.295 2.525 0.755 17LEU C 270 3.385 2.168 0.927 17LEU O 271 3.264 2.159 0.955 18ASP N 272 3.478 2.081 0.961 18ASP H 273 3.571 2.091 0.923 18ASP CA 274 3.449 1.972 1.053 18ASP HA 275 3.372 1.928 1.007 18ASP CB 276 3.556 1.863 1.060 18ASP HB1 277 3.583 1.838 0.967 18ASP HB2 278 3.635 1.898 1.110 18ASP CG 279 3.502 1.741 1.131 18ASP OD1 280 3.381 1.715 1.145 18ASP OD2 281 3.592 1.660 1.166 18ASP C 282 3.401 2.022 1.190 18ASP O 283 3.483 2.078 1.266 19ASN N 284 3.275 1.999 1.220 19ASN H 285 3.219 1.949 1.155 19ASN CA 286 3.212 2.043 1.345 19ASN HA 287 3.129 1.989 1.334 19ASN CB 288 3.277 2.000 1.477 19ASN HB1 289 3.274 1.901 1.481 19ASN HB2 290 3.372 2.031 1.475 19ASN CG 291 3.216 2.051 1.606 19ASN OD1 292 3.097 2.027 1.635 19ASN ND2 293 3.285 2.136 1.685 19ASN HD21 294 3.376 2.166 1.659 19ASN HD22 295 3.244 2.169 1.770 19ASN C 296 3.185 2.194 1.350 19ASN O 297 3.143 2.240 1.457 20TYR N 298 3.197 2.265 1.241 20TYR H 299 3.224 2.220 1.155 20TYR CA 300 3.171 2.410 1.241 20TYR HA 301 3.230 2.450 1.311 20TYR CB 302 3.207 2.474 1.107 20TYR HB1 303 3.298 2.443 1.080 20TYR HB2 304 3.141 2.445 1.038 20TYR CG 305 3.206 2.625 1.114 20TYR CD1 306 3.314 2.689 1.176 20TYR HD1 307 3.387 2.634 1.218 20TYR CD2 308 3.098 2.700 1.069 20TYR HD2 309 3.018 2.655 1.030 20TYR CE1 310 3.321 2.828 1.179 20TYR HE1 311 3.404 2.874 1.211 20TYR CE2 312 3.102 2.840 1.078 20TYR HE2 313 3.027 2.895 1.041 20TYR CZ 314 3.210 2.902 1.138 20TYR OH 315 3.214 3.037 1.153 20TYR HH 316 3.128 3.076 1.119 20TYR C 317 3.023 2.434 1.276 20TYR O 318 2.929 2.387 1.212 21ARG N 319 3.009 2.514 1.380 21ARG H 320 3.091 2.548 1.426 21ARG CA 321 2.877 2.555 1.432 21ARG HA 322 2.897 2.605 1.516 21ARG CB 323 2.801 2.657 1.345 21ARG HB1 324 2.808 2.627 1.250 21ARG HB2 325 2.705 2.656 1.373 21ARG CG 326 2.851 2.799 1.354 21ARG HG1 327 2.951 2.798 1.350 21ARG HG2 328 2.815 2.849 1.274 21ARG CD 329 2.811 2.875 1.477 21ARG HD1 330 2.747 2.949 1.454 21ARG HD2 331 2.769 2.815 1.544 21ARG NE 332 2.932 2.932 1.532 21ARG HE 333 2.954 2.891 1.621 21ARG CZ 334 3.022 3.023 1.498 21ARG NH1 335 3.150 2.986 1.485 21ARG HH11 336 3.176 2.890 1.501 21ARG HH12 337 3.220 3.053 1.459 21ARG NH2 338 2.994 3.144 1.449 21ARG HH21 339 2.899 3.172 1.437 21ARG HH22 340 3.068 3.206 1.426 21ARG C 341 2.796 2.431 1.462 21ARG O 342 2.673 2.433 1.461 22GLY N 343 2.869 2.325 1.500 22GLY H 344 2.968 2.330 1.492 22GLY CA 345 2.810 2.202 1.552 22GLY HA1 346 2.877 2.161 1.615 22GLY HA2 347 2.728 2.227 1.602 22GLY C 348 2.775 2.102 1.444 22GLY O 349 2.708 2.002 1.478 23TYR N 350 2.821 2.123 1.322 23TYR H 351 2.879 2.203 1.304 23TYR CA 352 2.789 2.032 1.211 23TYR HA 353 2.720 1.970 1.250 23TYR CB 354 2.735 2.111 1.091 23TYR HB1 355 2.800 2.183 1.070 23TYR HB2 356 2.727 2.049 1.013 23TYR CG 357 2.600 2.174 1.113 23TYR CD1 358 2.485 2.096 1.114 23TYR HD1 359 2.491 1.998 1.094 23TYR CD2 360 2.590 2.310 1.146 23TYR HD2 361 2.672 2.366 1.150 23TYR CE1 362 2.360 2.152 1.142 23TYR HE1 363 2.278 2.095 1.142 23TYR CE2 364 2.465 2.367 1.173 23TYR HE2 365 2.458 2.465 1.193 23TYR CZ 366 2.352 2.288 1.170 23TYR OH 367 2.229 2.344 1.191 23TYR HH 368 2.239 2.441 1.210 23TYR C 369 2.912 1.953 1.163 23TYR O 370 3.004 2.019 1.114 24SER N 371 2.903 1.822 1.181 24SER H 372 2.820 1.783 1.222 24SER CA 373 3.014 1.735 1.141 24SER HA 374 3.095 1.771 1.187 24SER CB 375 2.992 1.593 1.191 24SER HB1 376 3.071 1.536 1.169 24SER HB2 377 2.977 1.593 1.290 24SER OG 378 2.880 1.534 1.131 24SER HG 379 2.869 1.441 1.166 24SER C 380 3.036 1.738 0.989 24SER O 381 2.944 1.769 0.914 25LEU N 382 3.159 1.703 0.954 25LEU H 383 3.223 1.671 1.024 25LEU CA 384 3.204 1.709 0.814 25LEU HA 385 3.208 1.805 0.787 25LEU CB 386 3.341 1.641 0.808 25LEU HB1 387 3.403 1.686 0.872 25LEU HB2 388 3.331 1.545 0.834 25LEU CG 389 3.401 1.648 0.669 25LEU HG 390 3.342 1.602 0.602 25LEU CD1 391 3.417 1.793 0.629 25LEU HD11 392 3.457 1.798 0.537 25LEU HD12 393 3.328 1.837 0.629 25LEU HD13 394 3.478 1.839 0.694 25LEU CD2 395 3.540 1.581 0.675 25LEU HD21 396 3.582 1.584 0.585 25LEU HD22 397 3.597 1.630 0.741 25LEU HD23 398 3.530 1.486 0.704 25LEU C 399 3.103 1.644 0.718 25LEU O 400 3.087 1.692 0.606 26GLY N 401 3.050 1.528 0.758 26GLY H 402 3.077 1.490 0.846 26GLY CA 403 2.954 1.456 0.676 26GLY HA1 404 3.004 1.422 0.596 26GLY HA2 405 2.921 1.379 0.730 26GLY C 406 2.834 1.538 0.628 26GLY O 407 2.789 1.525 0.512 27ASN N 408 2.790 1.628 0.716 27ASN H 409 2.833 1.631 0.806 27ASN CA 410 2.683 1.723 0.686 27ASN HA 411 2.602 1.667 0.668 27ASN CB 412 2.648 1.813 0.805 27ASN HB1 413 2.732 1.846 0.849 27ASN HB2 414 2.594 1.891 0.775 27ASN CG 415 2.568 1.727 0.905 27ASN OD1 416 2.451 1.693 0.882 27ASN ND2 417 2.635 1.705 1.017 27ASN HD21 418 2.726 1.743 1.029 27ASN HD22 419 2.594 1.651 1.090 27ASN C 420 2.716 1.801 0.560 27ASN O 421 2.632 1.821 0.472 28TRP N 422 2.834 1.859 0.558 28TRP H 423 2.896 1.842 0.635 28TRP CA 424 2.883 1.947 0.451 28TRP HA 425 2.816 2.019 0.432 28TRP CB 426 3.010 2.014 0.502 28TRP HB1 427 3.078 1.943 0.523 28TRP HB2 428 3.046 2.074 0.430 28TRP CG 429 2.994 2.098 0.625 28TRP CD1 430 3.018 2.062 0.755 28TRP HD1 431 3.049 1.972 0.785 28TRP CD2 432 2.932 2.228 0.629 28TRP NE1 433 2.992 2.169 0.836 28TRP HE1 434 3.014 2.173 0.934 28TRP CE2 435 2.934 2.268 0.764 28TRP CE3 436 2.889 2.317 0.530 28TRP HE3 437 2.895 2.292 0.433 28TRP CZ2 438 2.891 2.394 0.804 28TRP HZ2 439 2.895 2.424 0.899 28TRP CZ3 440 2.840 2.440 0.568 28TRP HZ3 441 2.802 2.503 0.500 28TRP CH2 442 2.843 2.477 0.702 28TRP HH2 443 2.809 2.567 0.728 28TRP C 444 2.894 1.874 0.318 28TRP O 445 2.874 1.932 0.209 29VAL N 446 2.957 1.754 0.326 29VAL H 447 2.993 1.722 0.414 29VAL CA 448 2.973 1.671 0.205 29VAL HA 449 3.017 1.729 0.136 29VAL CB 450 3.065 1.549 0.236 29VAL HB 451 3.028 1.492 0.309 29VAL CG1 452 3.078 1.460 0.114 29VAL HG11 453 3.137 1.382 0.135 29VAL HG12 454 2.988 1.426 0.087 29VAL HG13 455 3.118 1.512 0.038 29VAL CG2 456 3.201 1.605 0.277 29VAL HG21 457 3.263 1.529 0.298 29VAL HG22 458 3.239 1.659 0.202 29VAL HG23 459 3.190 1.663 0.358 29VAL C 460 2.838 1.634 0.143 29VAL O 461 2.817 1.650 0.023 30CYS N 462 2.750 1.591 0.230 30CYS H 463 2.780 1.580 0.325 30CYS CA 464 2.612 1.557 0.199 30CYS HA 465 2.620 1.480 0.136 30CYS CB 466 2.534 1.505 0.317 30CYS HB1 467 2.594 1.436 0.358 30CYS HB2 468 2.527 1.583 0.379 30CYS SG 469 2.372 1.438 0.269 30CYS C 470 2.539 1.672 0.130 30CYS O 471 2.489 1.652 0.017 31ALA N 472 2.553 1.791 0.187 31ALA H 473 2.606 1.798 0.272 31ALA CA 474 2.495 1.913 0.131 31ALA HA 475 2.396 1.897 0.128 31ALA CB 476 2.517 2.033 0.220 31ALA HB1 477 2.475 2.114 0.178 31ALA HB2 478 2.474 2.017 0.309 31ALA HB3 479 2.615 2.049 0.232 31ALA C 480 2.549 1.935 -0.012 31ALA O 481 2.467 1.969 -0.100 32ALA N 482 2.681 1.935 -0.029 32ALA H 483 2.739 1.922 0.052 32ALA CA 484 2.746 1.954 -0.158 32ALA HA 485 2.720 2.045 -0.190 32ALA CB 486 2.898 1.948 -0.140 32ALA HB1 487 2.943 1.960 -0.228 32ALA HB2 488 2.927 2.020 -0.077 32ALA HB3 489 2.924 1.859 -0.102 32ALA C 490 2.694 1.854 -0.262 32ALA O 491 2.677 1.886 -0.379 33LYS N 492 2.673 1.730 -0.219 33LYS H 493 2.691 1.710 -0.123 33LYS CA 494 2.626 1.622 -0.304 33LYS HA 495 2.697 1.616 -0.374 33LYS CB 496 2.622 1.486 -0.235 33LYS HB1 497 2.715 1.464 -0.207 33LYS HB2 498 2.564 1.495 -0.154 33LYS CG 499 2.570 1.370 -0.319 33LYS HG1 500 2.570 1.288 -0.261 33LYS HG2 501 2.476 1.391 -0.346 33LYS CD 502 2.650 1.340 -0.445 33LYS HD1 503 2.668 1.425 -0.494 33LYS HD2 504 2.736 1.296 -0.420 33LYS CE 505 2.569 1.246 -0.533 33LYS HE1 506 2.541 1.167 -0.479 33LYS HE2 507 2.487 1.295 -0.565 33LYS NZ 508 2.642 1.198 -0.652 33LYS HZ1 509 2.583 1.137 -0.706 33LYS HZ2 510 2.669 1.276 -0.709 33LYS HZ3 511 2.724 1.148 -0.623 33LYS C 512 2.490 1.656 -0.366 33LYS O 513 2.481 1.651 -0.489 34PHE N 514 2.397 1.695 -0.282 34PHE H 515 2.422 1.713 -0.186 34PHE CA 516 2.257 1.712 -0.325 34PHE HA 517 2.238 1.652 -0.402 34PHE CB 518 2.163 1.667 -0.213 34PHE HB1 519 2.191 1.709 -0.127 34PHE HB2 520 2.069 1.696 -0.235 34PHE CG 521 2.164 1.517 -0.197 34PHE CD1 522 2.121 1.435 -0.301 34PHE HD1 523 2.078 1.475 -0.382 34PHE CD2 524 2.227 1.463 -0.085 34PHE HD2 525 2.260 1.523 -0.012 34PHE CE1 526 2.137 1.296 -0.291 34PHE HE1 527 2.110 1.237 -0.367 34PHE CE2 528 2.244 1.324 -0.074 34PHE HE2 529 2.293 1.286 0.004 34PHE CZ 530 2.192 1.241 -0.174 34PHE HZ 531 2.194 1.141 -0.161 34PHE C 532 2.235 1.851 -0.384 34PHE O 533 2.150 1.869 -0.476 35GLU N 534 2.325 1.941 -0.345 35GLU H 535 2.397 1.917 -0.280 35GLU CA 536 2.318 2.079 -0.400 35GLU HA 537 2.218 2.090 -0.400 35GLU CB 538 2.370 2.189 -0.311 35GLU HB1 539 2.464 2.165 -0.287 35GLU HB2 540 2.369 2.273 -0.365 35GLU CG 541 2.299 2.221 -0.181 35GLU HG1 542 2.290 2.135 -0.131 35GLU HG2 543 2.359 2.283 -0.130 35GLU CD 544 2.163 2.285 -0.186 35GLU OE1 545 2.141 2.336 -0.298 35GLU OE2 546 2.095 2.303 -0.087 35GLU C 547 2.366 2.094 -0.542 35GLU O 548 2.301 2.151 -0.631 36SER N 549 2.487 2.048 -0.567 36SER H 550 2.531 1.998 -0.493 36SER CA 551 2.563 2.062 -0.690 36SER HA 552 2.492 2.098 -0.750 36SER CB 553 2.683 2.153 -0.665 36SER HB1 554 2.732 2.170 -0.751 36SER HB2 555 2.654 2.240 -0.626 36SER OG 556 2.775 2.095 -0.575 36SER HG 557 2.852 2.157 -0.561 36SER C 558 2.614 1.934 -0.757 36SER O 559 2.675 1.946 -0.864 37ASN N 560 2.596 1.822 -0.693 37ASN H 561 2.533 1.822 -0.615 37ASN CA 562 2.663 1.697 -0.730 37ASN HA 563 2.644 1.629 -0.658 37ASN CB 564 2.603 1.649 -0.862 37ASN HB1 565 2.506 1.674 -0.864 37ASN HB2 566 2.651 1.694 -0.937 37ASN CG 567 2.616 1.498 -0.878 37ASN OD1 568 2.664 1.427 -0.789 37ASN ND2 569 2.587 1.451 -0.999 37ASN HD21 570 2.559 1.513 -1.072 37ASN HD22 571 2.593 1.352 -1.017 37ASN C 572 2.815 1.709 -0.730 37ASN O 573 2.881 1.663 -0.825 38PHE N 574 2.869 1.788 -0.638 38PHE H 575 2.809 1.834 -0.573 38PHE CA 576 3.013 1.811 -0.628 38PHE HA 577 3.018 1.869 -0.546 38PHE CB 578 3.091 1.682 -0.605 38PHE HB1 579 3.082 1.625 -0.686 38PHE HB2 580 3.188 1.706 -0.592 38PHE CG 581 3.049 1.601 -0.486 38PHE CD1 582 3.010 1.657 -0.366 38PHE HD1 583 3.006 1.757 -0.358 38PHE CD2 584 3.051 1.460 -0.499 38PHE HD2 585 3.078 1.418 -0.585 38PHE CE1 586 2.977 1.581 -0.256 38PHE HE1 587 2.948 1.625 -0.171 38PHE CE2 588 3.014 1.381 -0.389 38PHE HE2 589 3.008 1.282 -0.399 38PHE CZ 590 2.984 1.441 -0.265 38PHE HZ 591 2.967 1.384 -0.184 38PHE C 592 3.072 1.890 -0.745 38PHE O 593 3.192 1.879 -0.770 39ASN N 594 2.994 1.979 -0.803 39ASN H 595 2.902 1.994 -0.766 39ASN CA 596 3.034 2.057 -0.920 39ASN HA 597 3.124 2.025 -0.950 39ASN CB 598 2.941 2.030 -1.037 39ASN HB1 599 2.926 1.931 -1.042 39ASN HB2 600 2.853 2.075 -1.018 39ASN CG 601 2.988 2.077 -1.172 39ASN OD1 602 3.058 2.175 -1.196 39ASN ND2 603 2.958 1.986 -1.265 39ASN HD21 604 2.911 1.902 -1.240 39ASN HD22 605 2.983 2.003 -1.361 39ASN C 606 3.054 2.203 -0.882 39ASN O 607 2.954 2.265 -0.842 40THR N 608 3.177 2.249 -0.893 40THR H 609 3.248 2.186 -0.921 40THR CA 610 3.214 2.387 -0.866 40THR HA 611 3.166 2.398 -0.779 40THR CB 612 3.368 2.410 -0.842 40THR HB 613 3.385 2.496 -0.794 40THR OG1 614 3.427 2.416 -0.978 40THR HG1 615 3.526 2.430 -0.971 40THR CG2 616 3.441 2.312 -0.749 40THR HG21 617 3.538 2.337 -0.743 40THR HG22 618 3.400 2.315 -0.658 40THR HG23 619 3.434 2.219 -0.786 40THR C 620 3.150 2.489 -0.959 40THR O 621 3.132 2.605 -0.921 41GLN N 622 3.100 2.443 -1.071 41GLN H 623 3.093 2.344 -1.082 41GLN CA 624 3.052 2.529 -1.181 41GLN HA 625 3.091 2.619 -1.159 41GLN CB 626 3.105 2.482 -1.317 41GLN HB1 627 3.083 2.385 -1.328 41GLN HB2 628 3.060 2.534 -1.389 41GLN CG 629 3.255 2.500 -1.328 41GLN HG1 630 3.295 2.514 -1.237 41GLN HG2 631 3.297 2.421 -1.372 41GLN CD 632 3.276 2.624 -1.413 41GLN OE1 633 3.236 2.631 -1.529 41GLN NE2 634 3.328 2.723 -1.342 41GLN HE21 635 3.347 2.710 -1.245 41GLN HE22 636 3.347 2.811 -1.386 41GLN C 637 2.899 2.538 -1.187 41GLN O 638 2.850 2.602 -1.284 42ALA N 639 2.833 2.464 -1.101 42ALA H 640 2.883 2.412 -1.032 42ALA CA 641 2.686 2.458 -1.106 42ALA HA 642 2.661 2.426 -1.198 42ALA CB 643 2.635 2.360 -1.000 42ALA HB1 644 2.536 2.356 -1.003 42ALA HB2 645 2.673 2.269 -1.017 42ALA HB3 646 2.665 2.392 -0.909 42ALA C 647 2.626 2.597 -1.081 42ALA O 648 2.664 2.669 -0.988 43THR N 649 2.528 2.629 -1.164 43THR H 650 2.510 2.569 -1.242 43THR CA 651 2.444 2.749 -1.148 43THR HA 652 2.463 2.774 -1.052 43THR CB 653 2.481 2.873 -1.237 43THR HB 654 2.426 2.953 -1.217 43THR OG1 655 2.455 2.832 -1.376 43THR HG1 656 2.478 2.908 -1.437 43THR CG2 657 2.625 2.921 -1.218 43THR HG21 658 2.642 3.000 -1.278 43THR HG22 659 2.638 2.948 -1.123 43THR HG23 660 2.688 2.848 -1.241 43THR C 661 2.298 2.711 -1.171 43THR O 662 2.272 2.627 -1.259 44ASN N 663 2.209 2.774 -1.097 44ASN H 664 2.241 2.841 -1.029 44ASN CA 665 2.064 2.750 -1.111 44ASN HA 666 2.048 2.710 -1.201 44ASN CB 667 2.016 2.648 -1.008 44ASN HB1 668 2.058 2.560 -1.027 44ASN HB2 669 2.042 2.679 -0.917 44ASN CG 670 1.865 2.632 -1.012 44ASN OD1 671 1.813 2.572 -1.108 44ASN ND2 672 1.791 2.693 -0.919 44ASN HD21 673 1.835 2.748 -0.848 44ASN HD22 674 1.691 2.683 -0.920 44ASN C 675 1.990 2.884 -1.096 44ASN O 676 2.017 2.960 -1.003 45ARG N 677 1.906 2.912 -1.192 45ARG H 678 1.892 2.843 -1.264 45ARG CA 679 1.830 3.036 -1.202 45ARG HA 680 1.884 3.106 -1.154 45ARG CB 681 1.814 3.084 -1.346 45ARG HB1 682 1.900 3.126 -1.377 45ARG HB2 683 1.793 3.005 -1.405 45ARG CG 684 1.701 3.186 -1.356 45ARG HG1 685 1.677 3.202 -1.451 45ARG HG2 686 1.621 3.153 -1.307 45ARG CD 687 1.750 3.313 -1.293 45ARG HD1 688 1.674 3.373 -1.268 45ARG HD2 689 1.806 3.295 -1.212 45ARG NE 690 1.831 3.376 -1.398 45ARG HE 691 1.931 3.380 -1.393 45ARG CZ 692 1.762 3.427 -1.502 45ARG NH1 693 1.629 3.433 -1.510 45ARG HH11 694 1.573 3.398 -1.435 45ARG HH12 695 1.585 3.473 -1.591 45ARG NH2 696 1.837 3.470 -1.603 45ARG HH21 697 1.937 3.462 -1.598 45ARG HH22 698 1.794 3.509 -1.684 45ARG C 699 1.696 3.016 -1.133 45ARG O 700 1.640 2.906 -1.143 46ASN N 701 1.655 3.117 -1.055 46ASN H 702 1.710 3.200 -1.050 46ASN CA 703 1.530 3.107 -0.978 46ASN HA 704 1.495 3.015 -0.992 46ASN CB 705 1.558 3.123 -0.830 46ASN HB1 706 1.595 3.215 -0.815 46ASN HB2 707 1.470 3.114 -0.781 46ASN CG 708 1.654 3.024 -0.768 46ASN OD1 709 1.766 3.066 -0.735 46ASN ND2 710 1.612 2.898 -0.760 46ASN HD21 711 1.522 2.873 -0.794 46ASN HD22 712 1.672 2.828 -0.720 46ASN C 713 1.426 3.206 -1.031 46ASN O 714 1.462 3.310 -1.088 47THR N 715 1.303 3.183 -0.989 47THR H 716 1.288 3.105 -0.928 47THR CA 717 1.187 3.265 -1.025 47THR HA 718 1.194 3.266 -1.124 47THR CB 719 1.050 3.202 -0.979 47THR HB 720 0.969 3.245 -1.018 47THR OG1 721 1.051 3.220 -0.834 47THR HG1 722 0.967 3.182 -0.796 47THR CG2 723 1.033 3.055 -1.019 47THR HG21 724 0.944 3.022 -0.987 47THR HG22 725 1.038 3.047 -1.118 47THR HG23 726 1.106 3.001 -0.977 47THR C 727 1.200 3.411 -0.981 47THR O 728 1.160 3.497 -1.061 48ASP N 729 1.263 3.438 -0.868 48ASP H 730 1.295 3.360 -0.814 48ASP CA 731 1.288 3.572 -0.817 48ASP HA 732 1.204 3.616 -0.847 48ASP CB 733 1.302 3.573 -0.664 48ASP HB1 734 1.294 3.668 -0.632 48ASP HB2 735 1.229 3.518 -0.624 48ASP CG 736 1.437 3.517 -0.617 48ASP OD1 737 1.510 3.460 -0.699 48ASP OD2 738 1.475 3.544 -0.501 48ASP C 739 1.401 3.651 -0.882 48ASP O 740 1.425 3.762 -0.831 49GLY N 741 1.465 3.602 -0.986 49GLY H 742 1.437 3.512 -1.021 49GLY CA 743 1.574 3.670 -1.055 49GLY HA1 744 1.565 3.650 -1.152 49GLY HA2 745 1.561 3.768 -1.039 49GLY C 746 1.715 3.632 -1.010 49GLY O 747 1.817 3.669 -1.069 50SER N 748 1.717 3.566 -0.893 50SER H 749 1.631 3.546 -0.848 50SER CA 750 1.844 3.523 -0.828 50SER HA 751 1.910 3.595 -0.842 50SER CB 752 1.827 3.509 -0.678 50SER HB1 753 1.916 3.501 -0.634 50SER HB2 754 1.778 3.588 -0.641 50SER OG 755 1.753 3.393 -0.646 50SER HG 756 1.743 3.386 -0.547 50SER C 757 1.898 3.396 -0.894 50SER O 758 1.827 3.326 -0.970 51THR N 759 2.027 3.377 -0.873 51THR H 760 2.079 3.446 -0.824 51THR CA 761 2.097 3.256 -0.920 51THR HA 762 2.029 3.189 -0.951 51THR CB 763 2.190 3.291 -1.042 51THR HB 764 2.262 3.357 -1.019 51THR OG1 765 2.110 3.358 -1.141 51THR HG1 766 2.167 3.381 -1.220 51THR CG2 767 2.269 3.170 -1.095 51THR HG21 768 2.326 3.198 -1.172 51THR HG22 769 2.326 3.133 -1.022 51THR HG23 770 2.204 3.100 -1.126 51THR C 771 2.172 3.197 -0.800 51THR O 772 2.216 3.271 -0.712 52ASP N 773 2.171 3.065 -0.793 52ASP H 774 2.112 3.014 -0.855 52ASP CA 775 2.253 2.990 -0.696 52ASP HA 776 2.270 3.048 -0.617 52ASP CB 777 2.177 2.865 -0.655 52ASP HB1 778 2.165 2.806 -0.735 52ASP HB2 779 2.229 2.816 -0.585 52ASP CG 780 2.040 2.899 -0.600 52ASP OD1 781 2.022 2.993 -0.524 52ASP OD2 782 1.952 2.814 -0.622 52ASP C 783 2.384 2.949 -0.763 52ASP O 784 2.385 2.907 -0.881 53TYR N 785 2.492 2.973 -0.691 53TYR H 786 2.481 3.002 -0.595 53TYR CA 787 2.628 2.960 -0.745 53TYR HA 788 2.610 2.925 -0.837 53TYR CB 789 2.699 3.097 -0.749 53TYR HB1 790 2.693 3.139 -0.658 53TYR HB2 791 2.795 3.082 -0.772 53TYR CG 792 2.644 3.196 -0.849 53TYR CD1 793 2.684 3.200 -0.982 53TYR HD1 794 2.754 3.136 -1.014 53TYR CD2 795 2.551 3.291 -0.805 53TYR HD2 796 2.527 3.294 -0.708 53TYR CE1 797 2.629 3.292 -1.072 53TYR HE1 798 2.656 3.292 -1.168 53TYR CE2 799 2.491 3.380 -0.893 53TYR HE2 800 2.417 3.440 -0.862 53TYR CZ 801 2.536 3.385 -1.025 53TYR OH 802 2.486 3.480 -1.109 53TYR HH 803 2.421 3.538 -1.060 53TYR C 804 2.716 2.859 -0.671 53TYR O 805 2.729 2.861 -0.549 54GLY N 806 2.775 2.772 -0.749 54GLY H 807 2.742 2.766 -0.843 54GLY CA 808 2.885 2.683 -0.712 54GLY HA1 809 2.927 2.653 -0.798 54GLY HA2 810 2.950 2.739 -0.661 54GLY C 811 2.850 2.560 -0.629 54GLY O 812 2.734 2.516 -0.626 55ILE N 813 2.956 2.509 -0.568 55ILE H 814 3.043 2.558 -0.570 55ILE CA 815 2.945 2.379 -0.499 55ILE HA 816 2.905 2.318 -0.567 55ILE CB 817 3.089 2.334 -0.456 55ILE HB 818 3.161 2.348 -0.524 55ILE CG1 819 3.079 2.181 -0.432 55ILE HG11 820 3.036 2.167 -0.342 55ILE HG12 821 3.019 2.143 -0.503 55ILE CG2 822 3.140 2.421 -0.339 55ILE HG21 823 3.231 2.391 -0.312 55ILE HG22 824 3.143 2.517 -0.367 55ILE HG23 825 3.078 2.411 -0.261 55ILE CD 826 3.210 2.102 -0.434 55ILE HD1 827 3.191 2.005 -0.417 55ILE HD2 828 3.254 2.112 -0.523 55ILE HD3 829 3.271 2.137 -0.363 55ILE C 830 2.842 2.375 -0.387 55ILE O 831 2.777 2.270 -0.369 56LEU N 832 2.822 2.488 -0.324 56LEU H 833 2.878 2.568 -0.346 56LEU CA 834 2.717 2.500 -0.220 56LEU HA 835 2.678 2.409 -0.207 56LEU CB 836 2.782 2.542 -0.088 56LEU HB1 837 2.839 2.623 -0.105 56LEU HB2 838 2.708 2.567 -0.024 56LEU CG 839 2.869 2.435 -0.020 56LEU HG 840 2.941 2.399 -0.080 56LEU CD1 841 2.933 2.500 0.101 56LEU HD11 842 2.991 2.433 0.148 56LEU HD12 843 2.989 2.577 0.072 56LEU HD13 844 2.862 2.531 0.163 56LEU CD2 845 2.781 2.318 0.019 56LEU HD21 846 2.837 2.247 0.063 56LEU HD22 847 2.711 2.349 0.083 56LEU HD23 848 2.737 2.280 -0.062 56LEU C 849 2.598 2.584 -0.266 56LEU O 850 2.516 2.611 -0.177 57GLN N 851 2.586 2.610 -0.395 57GLN H 852 2.660 2.584 -0.457 57GLN CA 853 2.467 2.678 -0.447 57GLN HA 854 2.490 2.715 -0.537 57GLN CB 855 2.352 2.576 -0.455 57GLN HB1 856 2.348 2.525 -0.369 57GLN HB2 857 2.266 2.625 -0.469 57GLN CG 858 2.373 2.479 -0.570 57GLN HG1 859 2.463 2.436 -0.559 57GLN HG2 860 2.302 2.409 -0.566 57GLN CD 861 2.368 2.544 -0.707 57GLN OE1 862 2.257 2.560 -0.759 57GLN NE2 863 2.481 2.580 -0.765 57GLN HE21 864 2.569 2.565 -0.719 57GLN HE22 865 2.479 2.623 -0.855 57GLN C 866 2.428 2.794 -0.356 57GLN O 867 2.312 2.803 -0.309 58ILE N 868 2.516 2.891 -0.343 58ILE H 869 2.605 2.881 -0.389 58ILE CA 870 2.493 3.012 -0.265 58ILE HA 871 2.433 2.986 -0.189 58ILE CB 872 2.630 3.066 -0.213 58ILE HB 873 2.700 3.068 -0.285 58ILE CG1 874 2.675 2.972 -0.098 58ILE HG11 875 2.620 2.991 -0.017 58ILE HG12 876 2.662 2.877 -0.127 58ILE CG2 877 2.618 3.214 -0.169 58ILE HG21 878 2.707 3.246 -0.137 58ILE HG22 879 2.588 3.269 -0.247 58ILE HG23 880 2.551 3.221 -0.096 58ILE CD 881 2.825 2.995 -0.064 58ILE HD1 882 2.852 2.934 0.010 58ILE HD2 883 2.881 2.977 -0.145 58ILE HD3 884 2.838 3.090 -0.035 58ILE C 885 2.420 3.116 -0.350 58ILE O 886 2.455 3.141 -0.467 59ASN N 887 2.315 3.167 -0.290 59ASN H 888 2.301 3.148 -0.193 59ASN CA 889 2.215 3.251 -0.359 59ASN HA 890 2.210 3.219 -0.454 59ASN CB 891 2.080 3.231 -0.288 59ASN HB1 892 2.061 3.133 -0.284 59ASN HB2 893 2.087 3.268 -0.196 59ASN CG 894 1.965 3.299 -0.359 59ASN OD1 895 1.946 3.417 -0.324 59ASN ND2 896 1.916 3.232 -0.461 59ASN HD21 897 1.954 3.144 -0.487 59ASN HD22 898 1.839 3.270 -0.513 59ASN C 899 2.255 3.397 -0.373 59ASN O 900 2.292 3.461 -0.274 60SER N 901 2.227 3.448 -0.494 60SER H 902 2.185 3.390 -0.564 60SER CA 903 2.257 3.591 -0.525 60SER HA 904 2.346 3.600 -0.480 60SER CB 905 2.264 3.614 -0.675 60SER HB1 906 2.297 3.707 -0.693 60SER HB2 907 2.327 3.548 -0.716 60SER OG 908 2.143 3.601 -0.744 60SER HG 909 2.159 3.618 -0.842 60SER C 910 2.169 3.699 -0.464 60SER O 911 2.205 3.818 -0.477 61ARG N 912 2.053 3.666 -0.414 61ARG H 913 2.020 3.572 -0.423 61ARG CA 914 1.969 3.765 -0.343 61ARG HA 915 1.969 3.843 -0.406 61ARG CB 916 1.827 3.720 -0.325 61ARG HB1 917 1.797 3.673 -0.409 61ARG HB2 918 1.824 3.655 -0.249 61ARG CG 919 1.732 3.835 -0.296 61ARG HG1 920 1.767 3.894 -0.224 61ARG HG2 921 1.714 3.889 -0.378 61ARG CD 922 1.606 3.766 -0.250 61ARG HD1 923 1.566 3.713 -0.326 61ARG HD2 924 1.627 3.704 -0.174 61ARG NE 925 1.510 3.865 -0.206 61ARG HE 926 1.541 3.955 -0.173 61ARG CZ 927 1.379 3.835 -0.211 61ARG NH1 928 1.344 3.726 -0.278 61ARG HH11 929 1.414 3.670 -0.323 61ARG HH12 930 1.248 3.700 -0.284 61ARG NH2 931 1.293 3.925 -0.165 61ARG HH21 932 1.325 4.012 -0.128 61ARG HH22 933 1.194 3.905 -0.167 61ARG C 934 2.028 3.811 -0.211 61ARG O 935 2.028 3.933 -0.188 62TRP N 936 2.077 3.720 -0.127 62TRP H 937 2.077 3.624 -0.155 62TRP CA 938 2.132 3.756 0.003 62TRP HA 939 2.095 3.849 0.013 62TRP CB 940 2.083 3.661 0.113 62TRP HB1 941 2.130 3.573 0.103 62TRP HB2 942 2.105 3.700 0.203 62TRP CG 943 1.936 3.636 0.110 62TRP CD1 944 1.872 3.525 0.064 62TRP HD1 945 1.917 3.440 0.037 62TRP CD2 946 1.833 3.730 0.143 62TRP NE1 947 1.736 3.546 0.061 62TRP HE1 948 1.668 3.480 0.028 62TRP CE2 949 1.709 3.670 0.110 62TRP CE3 950 1.833 3.858 0.197 62TRP HE3 951 1.919 3.904 0.219 62TRP CZ2 952 1.587 3.733 0.131 62TRP HZ2 953 1.501 3.687 0.110 62TRP CZ3 954 1.712 3.921 0.219 62TRP HZ3 955 1.710 4.011 0.262 62TRP CH2 956 1.591 3.861 0.181 62TRP HH2 957 1.505 3.912 0.192 62TRP C 958 2.285 3.764 0.010 62TRP O 959 2.332 3.840 0.097 63TRP N 960 2.354 3.673 -0.058 63TRP H 961 2.309 3.626 -0.134 63TRP CA 962 2.491 3.640 -0.028 63TRP HA 963 2.493 3.706 0.047 63TRP CB 964 2.507 3.492 0.011 63TRP HB1 965 2.501 3.436 -0.071 63TRP HB2 966 2.596 3.479 0.054 63TRP CG 967 2.404 3.443 0.107 63TRP CD1 968 2.296 3.362 0.078 63TRP HD1 969 2.273 3.328 -0.014 63TRP CD2 970 2.392 3.473 0.245 63TRP NE1 971 2.224 3.334 0.190 63TRP HE1 972 2.147 3.272 0.196 63TRP CE2 973 2.276 3.407 0.293 63TRP CE3 974 2.469 3.548 0.332 63TRP HE3 975 2.552 3.594 0.300 63TRP CZ2 976 2.239 3.413 0.428 63TRP HZ2 977 2.159 3.364 0.462 63TRP CZ3 978 2.430 3.559 0.465 63TRP HZ3 979 2.483 3.616 0.528 63TRP CH2 980 2.318 3.491 0.512 63TRP HH2 981 2.293 3.499 0.608 63TRP C 982 2.609 3.692 -0.105 63TRP O 983 2.714 3.718 -0.043 64CYS N 984 2.596 3.691 -0.235 64CYS H 985 2.512 3.653 -0.274 64CYS CA 986 2.698 3.743 -0.327 64CYS HA 987 2.766 3.794 -0.274 64CYS CB 988 2.764 3.626 -0.399 64CYS HB1 989 2.836 3.670 -0.453 64CYS HB2 990 2.805 3.574 -0.325 64CYS SG 991 2.656 3.523 -0.501 64CYS C 992 2.632 3.836 -0.429 64CYS O 993 2.510 3.831 -0.447 65ASN N 994 2.716 3.917 -0.491 65ASN H 995 2.813 3.912 -0.469 65ASN CA 996 2.670 4.013 -0.592 65ASN HA 997 2.571 4.020 -0.578 65ASN CB 998 2.738 4.149 -0.571 65ASN HB1 999 2.713 4.187 -0.482 65ASN HB2 1000 2.837 4.139 -0.576 65ASN CG 1001 2.691 4.242 -0.682 65ASN OD1 1002 2.574 4.256 -0.714 65ASN ND2 1003 2.791 4.294 -0.753 65ASN HD21 1004 2.886 4.270 -0.730 65ASN HD22 1005 2.773 4.356 -0.828 65ASN C 1006 2.698 3.965 -0.734 65ASN O 1007 2.813 3.932 -0.765 66ASP N 1008 2.592 3.948 -0.812 66ASP H 1009 2.500 3.957 -0.773 66ASP CA 1010 2.610 3.918 -0.955 66ASP HA 1011 2.709 3.909 -0.967 66ASP CB 1012 2.546 3.786 -0.989 66ASP HB1 1013 2.574 3.761 -1.082 66ASP HB2 1014 2.579 3.717 -0.925 66ASP CG 1015 2.395 3.790 -0.983 66ASP OD1 1016 2.329 3.890 -0.954 66ASP OD2 1017 2.345 3.677 -1.005 66ASP C 1018 2.566 4.032 -1.046 66ASP O 1019 2.572 4.014 -1.167 67GLY N 1020 2.523 4.141 -0.986 67GLY H 1021 2.519 4.141 -0.886 67GLY CA 1022 2.482 4.261 -1.058 67GLY HA1 1023 2.471 4.332 -0.989 67GLY HA2 1024 2.557 4.284 -1.119 67GLY C 1025 2.354 4.255 -1.140 67GLY O 1026 2.319 4.354 -1.206 68ARG N 1027 2.282 4.144 -1.135 68ARG H 1028 2.314 4.068 -1.079 68ARG CA 1029 2.156 4.131 -1.209 68ARG HA 1030 2.133 4.225 -1.235 68ARG CB 1031 2.175 4.045 -1.334 68ARG HB1 1032 2.088 4.040 -1.383 68ARG HB2 1033 2.244 4.087 -1.393 68ARG CG 1034 2.220 3.905 -1.295 68ARG HG1 1035 2.303 3.911 -1.240 68ARG HG2 1036 2.148 3.861 -1.241 68ARG CD 1037 2.248 3.819 -1.412 68ARG HD1 1038 2.252 3.875 -1.495 68ARG HD2 1039 2.335 3.771 -1.400 68ARG NE 1040 2.144 3.720 -1.428 68ARG HE 1041 2.166 3.631 -1.389 68ARG CZ 1042 2.024 3.726 -1.485 68ARG NH1 1043 1.950 3.831 -1.515 68ARG HH11 1044 1.984 3.923 -1.493 68ARG HH12 1045 1.861 3.819 -1.558 68ARG NH2 1046 1.990 3.613 -1.550 68ARG HH21 1047 2.052 3.535 -1.551 68ARG HH22 1048 1.901 3.607 -1.596 68ARG C 1049 2.042 4.076 -1.124 68ARG O 1050 1.939 4.038 -1.179 69THR N 1051 2.059 4.090 -0.995 69THR H 1052 2.142 4.135 -0.962 69THR CA 1053 1.961 4.041 -0.897 69THR HA 1054 1.893 3.995 -0.955 69THR CB 1055 2.021 3.938 -0.791 69THR HB 1056 2.091 3.975 -0.730 69THR OG1 1057 2.085 3.833 -0.872 69THR HG1 1058 2.125 3.765 -0.811 69THR CG2 1059 1.912 3.886 -0.696 69THR HG21 1060 1.953 3.822 -0.630 69THR HG22 1061 1.872 3.963 -0.646 69THR HG23 1062 1.841 3.839 -0.748 69THR C 1063 1.899 4.160 -0.822 69THR O 1064 1.968 4.224 -0.743 70PRO N 1065 1.769 4.174 -0.842 70PRO CA 1066 1.695 4.282 -0.773 70PRO HA 1067 1.736 4.373 -0.786 70PRO CB 1068 1.556 4.275 -0.833 70PRO HB1 1069 1.495 4.220 -0.776 70PRO HB2 1070 1.517 4.366 -0.845 70PRO CG 1071 1.576 4.209 -0.967 70PRO HG1 1072 1.492 4.162 -0.996 70PRO HG2 1073 1.601 4.277 -1.036 70PRO CD 1074 1.689 4.109 -0.946 70PRO HD1 1075 1.655 4.021 -0.915 70PRO HD2 1076 1.743 4.097 -1.029 70PRO C 1077 1.696 4.252 -0.624 70PRO O 1078 1.674 4.136 -0.589 71GLY N 1079 1.716 4.349 -0.540 71GLY H 1080 1.736 4.439 -0.579 71GLY CA 1081 1.714 4.338 -0.395 71GLY HA1 1082 1.706 4.431 -0.359 71GLY HA2 1083 1.631 4.287 -0.372 71GLY C 1084 1.833 4.271 -0.329 71GLY O 1085 1.826 4.226 -0.213 72SER N 1086 1.942 4.263 -0.402 72SER H 1087 1.940 4.304 -0.493 72SER CA 1088 2.066 4.198 -0.359 72SER HA 1089 2.050 4.101 -0.339 72SER CB 1090 2.166 4.200 -0.474 72SER HB1 1091 2.145 4.126 -0.538 72SER HB2 1092 2.160 4.288 -0.521 72SER OG 1093 2.302 4.183 -0.434 72SER HG 1094 2.360 4.186 -0.515 72SER C 1095 2.114 4.258 -0.228 72SER O 1096 2.105 4.382 -0.213 73ARG N 1097 2.165 4.177 -0.137 73ARG H 1098 2.161 4.079 -0.156 73ARG CA 1099 2.225 4.220 -0.011 73ARG HA 1100 2.203 4.317 -0.021 73ARG CB 1101 2.161 4.155 0.113 73ARG HB1 1102 2.161 4.056 0.100 73ARG HB2 1103 2.218 4.178 0.192 73ARG CG 1104 2.019 4.198 0.144 73ARG HG1 1105 1.966 4.207 0.059 73ARG HG2 1106 1.975 4.131 0.204 73ARG CD 1107 2.021 4.330 0.212 73ARG HD1 1108 2.083 4.324 0.291 73ARG HD2 1109 2.055 4.398 0.148 73ARG NE 1110 1.893 4.377 0.262 73ARG HE 1111 1.874 4.370 0.360 73ARG CZ 1112 1.798 4.430 0.182 73ARG NH1 1113 1.784 4.393 0.054 73ARG HH11 1114 1.845 4.325 0.015 73ARG HH12 1115 1.713 4.435 -0.002 73ARG NH2 1116 1.757 4.555 0.215 73ARG HH21 1117 1.797 4.601 0.293 73ARG HH22 1118 1.687 4.600 0.160 73ARG C 1119 2.377 4.206 0.003 73ARG O 1120 2.443 4.275 0.085 74ASN N 1121 2.435 4.114 -0.071 74ASN H 1122 2.376 4.061 -0.132 74ASN CA 1123 2.578 4.083 -0.069 74ASN HA 1124 2.587 3.993 -0.111 74ASN CB 1125 2.657 4.179 -0.159 74ASN HB1 1126 2.607 4.189 -0.245 74ASN HB2 1127 2.662 4.267 -0.113 74ASN CG 1128 2.798 4.133 -0.191 74ASN OD1 1129 2.832 4.017 -0.165 74ASN ND2 1130 2.884 4.219 -0.244 74ASN HD21 1131 2.855 4.313 -0.262 74ASN HD22 1132 2.977 4.190 -0.265 74ASN C 1133 2.632 4.072 0.073 74ASN O 1134 2.726 4.147 0.106 75LEU N 1135 2.572 3.986 0.154 75LEU H 1136 2.496 3.931 0.120 75LEU CA 1137 2.615 3.969 0.293 75LEU HA 1138 2.632 4.061 0.328 75LEU CB 1139 2.501 3.905 0.373 75LEU HB1 1140 2.468 3.825 0.323 75LEU HB2 1141 2.537 3.877 0.462 75LEU CG 1142 2.382 4.000 0.398 75LEU HG 1143 2.362 4.052 0.315 75LEU CD1 1144 2.257 3.919 0.434 75LEU HD11 1145 2.181 3.982 0.449 75LEU HD12 1146 2.235 3.857 0.358 75LEU HD13 1147 2.275 3.866 0.517 75LEU CD2 1148 2.416 4.097 0.511 75LEU HD21 1149 2.338 4.158 0.527 75LEU HD22 1150 2.435 4.045 0.594 75LEU HD23 1151 2.496 4.151 0.486 75LEU C 1152 2.752 3.901 0.308 75LEU O 1153 2.817 3.920 0.414 76CYS N 1154 2.797 3.831 0.206 76CYS H 1155 2.741 3.821 0.124 76CYS CA 1156 2.930 3.768 0.211 76CYS HA 1157 2.941 3.754 0.309 76CYS CB 1158 2.940 3.630 0.148 76CYS HB1 1159 2.900 3.643 0.057 76CYS HB2 1160 3.038 3.615 0.139 76CYS SG 1161 2.859 3.496 0.236 76CYS C 1162 3.039 3.860 0.159 76CYS O 1163 3.157 3.823 0.157 77ASN N 1164 2.996 3.968 0.097 77ASN H 1165 2.898 3.980 0.089 77ASN CA 1166 3.083 4.073 0.040 77ASN HA 1167 3.022 4.138 -0.005 77ASN CB 1168 3.159 4.149 0.148 77ASN HB1 1169 3.097 4.167 0.225 77ASN HB2 1170 3.236 4.093 0.180 77ASN CG 1171 3.213 4.281 0.096 77ASN OD1 1172 3.135 4.359 0.040 77ASN ND2 1173 3.343 4.301 0.105 77ASN HD21 1174 3.402 4.231 0.145 77ASN HD22 1175 3.383 4.387 0.071 77ASN C 1176 3.171 4.016 -0.070 77ASN O 1177 3.295 4.033 -0.069 78ILE N 1178 3.115 3.941 -0.162 78ILE H 1179 3.016 3.925 -0.157 78ILE CA 1180 3.190 3.878 -0.271 78ILE HA 1181 3.274 3.932 -0.280 78ILE CB 1182 3.218 3.726 -0.238 78ILE HB 1183 3.244 3.675 -0.321 78ILE CG1 1184 3.088 3.664 -0.185 78ILE HG11 1185 3.064 3.712 -0.101 78ILE HG12 1186 3.017 3.679 -0.254 78ILE CG2 1187 3.344 3.700 -0.152 78ILE HG21 1188 3.354 3.602 -0.136 78ILE HG22 1189 3.424 3.735 -0.200 78ILE HG23 1190 3.334 3.748 -0.065 78ILE CD 1191 3.094 3.512 -0.155 78ILE HD1 1192 3.005 3.482 -0.121 78ILE HD2 1193 3.116 3.462 -0.238 78ILE HD3 1194 3.164 3.494 -0.085 78ILE C 1195 3.110 3.885 -0.401 78ILE O 1196 2.986 3.869 -0.397 79PRO N 1197 3.183 3.879 -0.511 79PRO CA 1198 3.119 3.863 -0.642 79PRO HA 1199 3.041 3.923 -0.658 79PRO CB 1200 3.226 3.897 -0.744 79PRO HB1 1201 3.230 3.826 -0.815 79PRO HB2 1202 3.207 3.985 -0.787 79PRO CG 1203 3.355 3.903 -0.671 79PRO HG1 1204 3.411 3.824 -0.696 79PRO HG2 1205 3.404 3.987 -0.696 79PRO CD 1206 3.328 3.902 -0.521 79PRO HD1 1207 3.377 3.829 -0.476 79PRO HD2 1208 3.352 3.990 -0.480 79PRO C 1209 3.079 3.715 -0.645 79PRO O 1210 3.158 3.627 -0.600 80CYS N 1211 2.963 3.691 -0.703 80CYS H 1212 2.906 3.767 -0.734 80CYS CA 1213 2.917 3.552 -0.724 80CYS HA 1214 2.914 3.520 -0.629 80CYS CB 1215 2.775 3.534 -0.775 80CYS HB1 1216 2.778 3.569 -0.868 80CYS HB2 1217 2.763 3.435 -0.777 80CYS SG 1218 2.647 3.616 -0.676 80CYS C 1219 3.015 3.472 -0.807 80CYS O 1220 3.021 3.348 -0.788 81SER N 1221 3.077 3.529 -0.908 81SER H 1222 3.053 3.624 -0.928 81SER CA 1223 3.178 3.467 -0.993 81SER HA 1224 3.124 3.398 -1.041 81SER CB 1225 3.238 3.564 -1.095 81SER HB1 1226 3.306 3.519 -1.153 81SER HB2 1227 3.167 3.606 -1.153 81SER OG 1228 3.303 3.668 -1.023 81SER HG 1229 3.344 3.733 -1.088 81SER C 1230 3.291 3.403 -0.911 81SER O 1231 3.334 3.294 -0.956 82ALA N 1232 3.323 3.457 -0.795 82ALA H 1233 3.276 3.540 -0.764 82ALA CA 1234 3.427 3.396 -0.711 82ALA HA 1235 3.504 3.380 -0.773 82ALA CB 1236 3.472 3.493 -0.602 82ALA HB1 1237 3.543 3.450 -0.546 82ALA HB2 1238 3.509 3.576 -0.644 82ALA HB3 1239 3.394 3.517 -0.544 82ALA C 1240 3.387 3.260 -0.654 82ALA O 1241 3.470 3.180 -0.608 83LEU N 1242 3.257 3.234 -0.652 83LEU H 1243 3.195 3.305 -0.686 83LEU CA 1244 3.197 3.109 -0.604 83LEU HA 1245 3.254 3.072 -0.531 83LEU CB 1246 3.062 3.142 -0.543 83LEU HB1 1247 3.006 3.182 -0.616 83LEU HB2 1248 3.021 3.056 -0.514 83LEU CG 1249 3.051 3.236 -0.424 83LEU HG 1250 3.093 3.322 -0.454 83LEU CD1 1251 2.904 3.257 -0.386 83LEU HD11 1252 2.899 3.319 -0.307 83LEU HD12 1253 2.854 3.297 -0.463 83LEU HD13 1254 2.863 3.169 -0.361 83LEU CD2 1255 3.128 3.187 -0.302 83LEU HD21 1256 3.117 3.253 -0.227 83LEU HD22 1257 3.092 3.098 -0.274 83LEU HD23 1258 3.225 3.178 -0.325 83LEU C 1259 3.206 2.996 -0.705 83LEU O 1260 3.167 2.882 -0.674 84LEU N 1261 3.247 3.027 -0.827 84LEU H 1262 3.270 3.122 -0.846 84LEU CA 1263 3.261 2.930 -0.935 84LEU HA 1264 3.213 2.848 -0.902 84LEU CB 1265 3.191 2.979 -1.061 84LEU HB1 1266 3.242 3.060 -1.092 84LEU HB2 1267 3.200 2.907 -1.130 84LEU CG 1268 3.045 3.018 -1.057 84LEU HG 1269 3.033 3.085 -0.984 84LEU CD1 1270 3.001 3.077 -1.192 84LEU HD11 1271 2.905 3.102 -1.187 84LEU HD12 1272 3.056 3.158 -1.212 84LEU HD13 1273 3.015 3.009 -1.264 84LEU CD2 1274 2.960 2.894 -1.033 84LEU HD21 1275 2.863 2.920 -1.030 84LEU HD22 1276 2.975 2.829 -1.107 84LEU HD23 1277 2.986 2.853 -0.946 84LEU C 1278 3.405 2.884 -0.957 84LEU O 1279 3.433 2.824 -1.062 85SER N 1280 3.494 2.920 -0.868 85SER H 1281 3.466 2.980 -0.793 85SER CA 1282 3.634 2.875 -0.873 85SER HA 1283 3.667 2.898 -0.964 85SER CB 1284 3.711 2.948 -0.763 85SER HB1 1285 3.697 3.047 -0.768 85SER HB2 1286 3.685 2.915 -0.672 85SER OG 1287 3.848 2.921 -0.783 85SER HG 1288 3.902 2.968 -0.713 85SER C 1289 3.647 2.724 -0.850 85SER O 1290 3.576 2.664 -0.768 86SER N 1291 3.762 2.674 -0.894 86SER H 1292 3.824 2.733 -0.946 86SER CA 1293 3.801 2.534 -0.870 86SER HA 1294 3.720 2.480 -0.890 86SER CB 1295 3.911 2.487 -0.965 86SER HB1 1296 3.963 2.563 -1.003 86SER HB2 1297 3.973 2.422 -0.921 86SER OG 1298 3.840 2.421 -1.069 86SER HG 1299 3.905 2.387 -1.137 86SER C 1300 3.839 2.515 -0.723 86SER O 1301 3.831 2.405 -0.667 87ASP N 1302 3.885 2.624 -0.667 87ASP H 1303 3.890 2.706 -0.725 87ASP CA 1304 3.928 2.639 -0.527 87ASP HA 1305 3.976 2.558 -0.494 87ASP CB 1306 4.022 2.761 -0.521 87ASP HB1 1307 4.101 2.740 -0.579 87ASP HB2 1308 3.973 2.839 -0.559 87ASP CG 1309 4.076 2.804 -0.387 87ASP OD1 1310 4.034 2.770 -0.274 87ASP OD2 1311 4.179 2.880 -0.393 87ASP C 1312 3.800 2.666 -0.447 87ASP O 1313 3.749 2.776 -0.471 88ILE N 1314 3.773 2.585 -0.346 88ILE H 1315 3.834 2.509 -0.324 88ILE CA 1316 3.651 2.609 -0.266 88ILE HA 1317 3.593 2.650 -0.335 88ILE CB 1318 3.599 2.474 -0.205 88ILE HB 1319 3.514 2.488 -0.154 88ILE CG1 1320 3.692 2.420 -0.093 88ILE HG11 1321 3.767 2.373 -0.139 88ILE HG12 1322 3.727 2.500 -0.045 88ILE CG2 1323 3.559 2.374 -0.316 88ILE HG21 1324 3.526 2.289 -0.275 88ILE HG22 1325 3.486 2.415 -0.372 88ILE HG23 1326 3.638 2.355 -0.374 88ILE CD 1327 3.636 2.323 0.014 88ILE HD1 1328 3.709 2.298 0.078 88ILE HD2 1329 3.562 2.367 0.064 88ILE HD3 1330 3.602 2.240 -0.031 88ILE C 1331 3.658 2.714 -0.156 88ILE O 1332 3.560 2.731 -0.080 89THR N 1333 3.774 2.779 -0.137 89THR H 1334 3.851 2.758 -0.197 89THR CA 1335 3.791 2.877 -0.031 89THR HA 1336 3.791 2.815 0.048 89THR CB 1337 3.927 2.959 -0.042 89THR HB 1338 3.935 3.016 -0.124 89THR OG1 1339 4.034 2.859 -0.051 89THR HG1 1340 4.122 2.906 -0.059 89THR CG2 1341 3.942 3.055 0.077 89THR HG21 1342 4.028 3.106 0.068 89THR HG22 1343 3.865 3.119 0.078 89THR HG23 1344 3.943 3.003 0.162 89THR C 1345 3.674 2.976 -0.016 89THR O 1346 3.634 2.998 0.100 90ALA N 1347 3.651 3.048 -0.124 90ALA H 1348 3.703 3.030 -0.207 90ALA CA 1349 3.548 3.155 -0.124 90ALA HA 1350 3.581 3.224 -0.059 90ALA CB 1351 3.537 3.221 -0.262 90ALA HB1 1352 3.467 3.293 -0.259 90ALA HB2 1353 3.625 3.261 -0.287 90ALA HB3 1354 3.511 3.152 -0.330 90ALA C 1355 3.412 3.107 -0.073 90ALA O 1356 3.337 3.167 0.007 91SER N 1357 3.375 2.992 -0.130 91SER H 1358 3.437 2.950 -0.196 91SER CA 1359 3.249 2.922 -0.102 91SER HA 1360 3.178 2.987 -0.126 91SER CB 1361 3.228 2.803 -0.192 91SER HB1 1362 3.310 2.746 -0.191 91SER HB2 1363 3.150 2.750 -0.159 91SER OG 1364 3.202 2.833 -0.326 91SER HG 1365 3.189 2.749 -0.377 91SER C 1366 3.243 2.882 0.047 91SER O 1367 3.141 2.906 0.111 92VAL N 1368 3.350 2.821 0.095 92VAL H 1369 3.426 2.800 0.034 92VAL CA 1370 3.359 2.785 0.238 92VAL HA 1371 3.281 2.726 0.258 92VAL CB 1372 3.489 2.704 0.265 92VAL HB 1373 3.570 2.746 0.224 92VAL CG1 1374 3.513 2.699 0.415 92VAL HG11 1375 3.596 2.647 0.434 92VAL HG12 1376 3.522 2.792 0.450 92VAL HG13 1377 3.435 2.654 0.460 92VAL CG2 1378 3.478 2.567 0.201 92VAL HG21 1379 3.561 2.515 0.219 92VAL HG22 1380 3.399 2.519 0.240 92VAL HG23 1381 3.465 2.577 0.103 92VAL C 1382 3.348 2.911 0.326 92VAL O 1383 3.272 2.902 0.424 93ASN N 1384 3.420 3.016 0.291 93ASN H 1385 3.478 3.011 0.210 93ASN CA 1386 3.416 3.141 0.368 93ASN HA 1387 3.446 3.106 0.457 93ASN CB 1388 3.517 3.247 0.325 93ASN HB1 1389 3.513 3.257 0.225 93ASN HB2 1390 3.494 3.334 0.368 93ASN CG 1391 3.658 3.208 0.364 93ASN OD1 1392 3.755 3.267 0.312 93ASN ND2 1393 3.671 3.119 0.463 93ASN HD21 1394 3.590 3.081 0.507 93ASN HD22 1395 3.762 3.090 0.493 93ASN C 1396 3.275 3.203 0.380 93ASN O 1397 3.236 3.239 0.491 94CYS N 1398 3.210 3.200 0.267 94CYS H 1399 3.254 3.166 0.184 94CYS CA 1400 3.069 3.245 0.263 94CYS HA 1401 3.063 3.332 0.312 94CYS CB 1402 3.029 3.270 0.119 94CYS HB1 1403 3.100 3.331 0.082 94CYS HB2 1404 3.035 3.181 0.074 94CYS SG 1405 2.864 3.343 0.105 94CYS C 1406 2.978 3.153 0.342 94CYS O 1407 2.897 3.203 0.424 95ALA N 1408 2.994 3.023 0.326 95ALA H 1409 3.065 2.991 0.263 95ALA CA 1410 2.913 2.923 0.397 95ALA HA 1411 2.822 2.947 0.364 95ALA CB 1412 2.950 2.779 0.361 95ALA HB1 1413 2.891 2.717 0.412 95ALA HB2 1414 2.936 2.765 0.263 95ALA HB3 1415 3.045 2.762 0.385 95ALA C 1416 2.924 2.933 0.549 95ALA O 1417 2.822 2.918 0.618 96LYS N 1418 3.042 2.963 0.599 96LYS H 1419 3.121 2.966 0.537 96LYS CA 1420 3.063 2.991 0.742 96LYS HA 1421 3.030 2.908 0.786 96LYS CB 1422 3.210 3.011 0.777 96LYS HB1 1423 3.250 3.077 0.713 96LYS HB2 1424 3.216 3.047 0.871 96LYS CG 1425 3.287 2.879 0.770 96LYS HG1 1426 3.256 2.817 0.842 96LYS HG2 1427 3.272 2.837 0.681 96LYS CD 1428 3.436 2.907 0.788 96LYS HD1 1429 3.467 2.963 0.711 96LYS HD2 1430 3.448 2.958 0.873 96LYS CE 1431 3.520 2.782 0.794 96LYS HE1 1432 3.490 2.723 0.869 96LYS HE2 1433 3.514 2.731 0.708 96LYS NZ 1434 3.661 2.824 0.817 96LYS HZ1 1435 3.720 2.744 0.821 96LYS HZ2 1436 3.691 2.883 0.742 96LYS HZ3 1437 3.667 2.875 0.903 96LYS C 1438 2.980 3.112 0.791 96LYS O 1439 2.930 3.101 0.903 97LYS N 1440 2.966 3.210 0.705 97LYS H 1441 3.013 3.206 0.617 97LYS CA 1442 2.881 3.326 0.738 97LYS HA 1443 2.908 3.351 0.831 97LYS CB 1444 2.909 3.446 0.647 97LYS HB1 1445 2.889 3.419 0.553 97LYS HB2 1446 2.849 3.521 0.674 97LYS CG 1447 3.054 3.493 0.656 97LYS HG1 1448 3.072 3.523 0.750 97LYS HG2 1449 3.114 3.416 0.634 97LYS CD 1450 3.084 3.607 0.561 97LYS HD1 1451 3.048 3.585 0.470 97LYS HD2 1452 3.041 3.691 0.595 97LYS CE 1453 3.234 3.629 0.551 97LYS HE1 1454 3.273 3.641 0.642 97LYS HE2 1455 3.277 3.551 0.506 97LYS NZ 1456 3.257 3.752 0.471 97LYS HZ1 1457 3.355 3.769 0.463 97LYS HZ2 1458 3.217 3.741 0.380 97LYS HZ3 1459 3.213 3.830 0.516 97LYS C 1460 2.733 3.290 0.739 97LYS O 1461 2.657 3.332 0.827 98ILE N 1462 2.690 3.213 0.642 98ILE H 1463 2.756 3.181 0.574 98ILE CA 1464 2.552 3.169 0.627 98ILE HA 1465 2.499 3.254 0.629 98ILE CB 1466 2.531 3.100 0.490 98ILE HB 1467 2.596 3.025 0.482 98ILE CG1 1468 2.564 3.191 0.370 98ILE HG11 1469 2.498 3.265 0.369 98ILE HG12 1470 2.656 3.229 0.385 98ILE CG2 1471 2.389 3.039 0.482 98ILE HG21 1472 2.376 2.994 0.393 98ILE HG22 1473 2.377 2.971 0.555 98ILE HG23 1474 2.321 3.111 0.492 98ILE CD 1475 2.562 3.120 0.232 98ILE HD1 1476 2.585 3.186 0.161 98ILE HD2 1477 2.629 3.046 0.232 98ILE HD3 1478 2.471 3.083 0.215 98ILE C 1479 2.503 3.087 0.745 98ILE O 1480 2.406 3.125 0.813 99VAL N 1481 2.588 2.997 0.791 99VAL H 1482 2.680 2.993 0.754 99VAL CA 1483 2.549 2.901 0.896 99VAL HA 1484 2.455 2.870 0.879 99VAL CB 1485 2.640 2.777 0.886 99VAL HB 1486 2.644 2.747 0.791 99VAL CG1 1487 2.781 2.814 0.928 99VAL HG11 1488 2.840 2.733 0.921 99VAL HG12 1489 2.816 2.885 0.868 99VAL HG13 1490 2.780 2.847 1.022 99VAL CG2 1491 2.583 2.659 0.963 99VAL HG21 1492 2.645 2.581 0.955 99VAL HG22 1493 2.574 2.684 1.060 99VAL HG23 1494 2.494 2.635 0.926 99VAL C 1495 2.543 2.970 1.032 99VAL O 1496 2.474 2.921 1.123 100SER N 1497 2.621 3.075 1.041 100SER H 1498 2.674 3.103 0.962 100SER CA 1499 2.630 3.153 1.165 100SER HA 1500 2.623 3.090 1.243 100SER CB 1501 2.765 3.219 1.172 100SER HB1 1502 2.780 3.274 1.090 100SER HB2 1503 2.769 3.278 1.253 100SER OG 1504 2.871 3.126 1.182 100SER HG 1505 2.958 3.176 1.186 100SER C 1506 2.512 3.250 1.176 100SER O 1507 2.500 3.313 1.282 101ASP N 1508 2.431 3.260 1.075 101ASP H 1509 2.449 3.201 0.997 101ASP CA 1510 2.316 3.349 1.065 101ASP HA 1511 2.357 3.428 1.112 101ASP CB 1512 2.281 3.385 0.921 101ASP HB1 1513 2.360 3.365 0.863 101ASP HB2 1514 2.203 3.329 0.892 101ASP CG 1515 2.243 3.532 0.901 101ASP OD1 1516 2.325 3.622 0.927 101ASP OD2 1517 2.128 3.552 0.855 101ASP C 1518 2.192 3.318 1.148 101ASP O 1519 2.113 3.414 1.168 102GLY N 1520 2.172 3.194 1.189 102GLY H 1521 2.231 3.120 1.156 102GLY CA 1522 2.062 3.166 1.282 102GLY HA1 1523 2.102 3.155 1.373 102GLY HA2 1524 2.001 3.245 1.282 102GLY C 1525 1.981 3.041 1.250 102GLY O 1526 1.919 2.990 1.346 103ASN N 1527 1.980 3.000 1.124 103ASN H 1528 2.030 3.053 1.055 103ASN CA 1529 1.908 2.880 1.085 103ASN HA 1530 1.857 2.856 1.167 103ASN CB 1531 1.798 2.905 0.982 103ASN HB1 1532 1.774 3.002 0.984 103ASN HB2 1533 1.833 2.881 0.892 103ASN CG 1534 1.671 2.825 1.006 103ASN OD1 1535 1.651 2.758 1.110 103ASN ND2 1536 1.567 2.843 0.924 103ASN HD21 1537 1.574 2.908 0.849 103ASN HD22 1538 1.483 2.791 0.938 103ASN C 1539 1.999 2.760 1.060 103ASN O 1540 1.947 2.658 1.012 104GLY N 1541 2.124 2.771 1.100 104GLY H 1542 2.156 2.857 1.140 104GLY CA 1543 2.218 2.657 1.086 104GLY HA1 1544 2.309 2.685 1.114 104GLY HA2 1545 2.187 2.582 1.144 104GLY C 1546 2.217 2.614 0.939 104GLY O 1547 2.215 2.704 0.854 105MET N 1548 2.218 2.485 0.911 105MET H 1549 2.213 2.418 0.986 105MET CA 1550 2.228 2.437 0.772 105MET HA 1551 2.281 2.506 0.724 105MET CB 1552 2.304 2.305 0.763 105MET HB1 1553 2.267 2.242 0.832 105MET HB2 1554 2.290 2.266 0.672 105MET CG 1555 2.452 2.322 0.787 105MET HG1 1556 2.480 2.398 0.728 105MET HG2 1557 2.461 2.349 0.883 105MET SD 1558 2.538 2.166 0.749 105MET CE 1559 2.537 2.171 0.570 105MET HE1 1560 2.582 2.089 0.535 105MET HE2 1561 2.442 2.173 0.538 105MET HE3 1562 2.586 2.252 0.539 105MET C 1563 2.092 2.431 0.706 105MET O 1564 2.090 2.392 0.587 106ASN N 1565 1.990 2.484 0.774 106ASN H 1566 2.003 2.519 0.866 106ASN CA 1567 1.856 2.490 0.710 106ASN HA 1568 1.838 2.397 0.677 106ASN CB 1569 1.742 2.515 0.808 106ASN HB1 1570 1.765 2.594 0.866 106ASN HB2 1571 1.658 2.534 0.758 106ASN CG 1572 1.721 2.394 0.897 106ASN OD1 1573 1.684 2.287 0.844 106ASN ND2 1574 1.754 2.405 1.026 106ASN HD21 1575 1.792 2.491 1.060 106ASN HD22 1576 1.742 2.327 1.087 106ASN C 1577 1.857 2.583 0.589 106ASN O 1578 1.768 2.575 0.502 107ALA N 1579 1.962 2.665 0.580 107ALA H 1580 2.028 2.667 0.655 107ALA CA 1581 1.982 2.751 0.463 107ALA HA 1582 1.898 2.805 0.456 107ALA CB 1583 2.106 2.837 0.488 107ALA HB1 1584 2.121 2.897 0.409 107ALA HB2 1585 2.092 2.893 0.570 107ALA HB3 1586 2.186 2.778 0.501 107ALA C 1587 2.001 2.674 0.333 107ALA O 1588 1.973 2.729 0.226 108TRP N 1589 2.037 2.546 0.343 108TRP H 1590 2.054 2.507 0.434 108TRP CA 1591 2.053 2.462 0.224 108TRP HA 1592 2.058 2.523 0.145 108TRP CB 1593 2.184 2.383 0.234 108TRP HB1 1594 2.195 2.346 0.326 108TRP HB2 1595 2.183 2.307 0.168 108TRP CG 1596 2.300 2.474 0.203 108TRP CD1 1597 2.336 2.523 0.080 108TRP HD1 1598 2.292 2.500 -0.007 108TRP CD2 1599 2.380 2.544 0.299 108TRP NE1 1600 2.441 2.610 0.095 108TRP HE1 1601 2.489 2.656 0.020 108TRP CE2 1602 2.471 2.624 0.227 108TRP CE3 1603 2.383 2.543 0.438 108TRP HE3 1604 2.319 2.487 0.490 108TRP CZ2 1605 2.568 2.698 0.292 108TRP HZ2 1606 2.635 2.752 0.240 108TRP CZ3 1607 2.477 2.620 0.503 108TRP HZ3 1608 2.480 2.622 0.603 108TRP CH2 1609 2.569 2.696 0.430 108TRP HH2 1610 2.637 2.750 0.479 108TRP C 1611 1.932 2.369 0.211 108TRP O 1612 1.924 2.282 0.299 109VAL N 1613 1.849 2.392 0.110 109VAL H 1614 1.868 2.463 0.042 109VAL CA 1615 1.727 2.310 0.102 109VAL HA 1616 1.687 2.318 0.194 109VAL CB 1617 1.615 2.366 0.014 109VAL HB 1618 1.590 2.454 0.056 109VAL CG1 1619 1.661 2.391 -0.128 109VAL HG11 1620 1.585 2.427 -0.182 109VAL HG12 1621 1.736 2.456 -0.128 109VAL HG13 1622 1.691 2.304 -0.169 109VAL CG2 1623 1.490 2.278 0.014 109VAL HG21 1624 1.421 2.320 -0.045 109VAL HG22 1625 1.514 2.188 -0.021 109VAL HG23 1626 1.454 2.270 0.107 109VAL C 1627 1.757 2.161 0.088 109VAL O 1628 1.692 2.081 0.159 110ALA N 1629 1.856 2.131 0.007 110ALA H 1630 1.907 2.206 -0.035 110ALA CA 1631 1.897 1.993 -0.024 110ALA HA 1632 1.812 1.949 -0.052 110ALA CB 1633 1.986 1.978 -0.146 110ALA HB1 1634 2.008 1.881 -0.158 110ALA HB2 1635 1.938 2.012 -0.226 110ALA HB3 1636 2.070 2.030 -0.132 110ALA C 1637 1.950 1.924 0.101 110ALA O 1638 1.920 1.805 0.117 111TRP N 1639 2.012 1.998 0.189 111TRP H 1640 2.031 2.094 0.166 111TRP CA 1641 2.055 1.950 0.320 111TRP HA 1642 2.111 1.869 0.300 111TRP CB 1643 2.149 2.045 0.393 111TRP HB1 1644 2.232 2.058 0.339 111TRP HB2 1645 2.103 2.133 0.406 111TRP CG 1646 2.186 1.990 0.525 111TRP CD1 1647 2.286 1.898 0.549 111TRP HD1 1648 2.349 1.863 0.479 111TRP CD2 1649 2.120 2.009 0.650 111TRP NE1 1650 2.285 1.859 0.681 111TRP HE1 1651 2.350 1.796 0.724 111TRP CE2 1652 2.180 1.922 0.743 111TRP CE3 1653 2.018 2.096 0.691 111TRP HE3 1654 1.973 2.156 0.625 111TRP CZ2 1655 2.149 1.928 0.878 111TRP HZ2 1656 2.201 1.876 0.946 111TRP CZ3 1657 1.982 2.095 0.824 111TRP HZ3 1658 1.909 2.157 0.855 111TRP CH2 1659 2.044 2.011 0.916 111TRP HH2 1660 2.013 2.010 1.011 111TRP C 1661 1.934 1.908 0.405 111TRP O 1662 1.928 1.799 0.464 112ARG N 1663 1.844 2.004 0.423 112ARG H 1664 1.862 2.094 0.385 112ARG CA 1665 1.719 1.983 0.495 112ARG HA 1666 1.750 1.973 0.590 112ARG CB 1667 1.621 2.099 0.494 112ARG HB1 1668 1.573 2.093 0.407 112ARG HB2 1669 1.557 2.081 0.569 112ARG CG 1670 1.659 2.244 0.509 112ARG HG1 1671 1.711 2.256 0.594 112ARG HG2 1672 1.716 2.271 0.431 112ARG CD 1673 1.537 2.330 0.513 112ARG HD1 1674 1.468 2.285 0.570 112ARG HD2 1675 1.560 2.418 0.554 112ARG NE 1676 1.478 2.355 0.384 112ARG HE 1677 1.430 2.278 0.341 112ARG CZ 1678 1.479 2.470 0.314 112ARG NH1 1679 1.560 2.572 0.338 112ARG HH11 1680 1.626 2.567 0.413 112ARG HH12 1681 1.554 2.654 0.282 112ARG NH2 1682 1.372 2.501 0.240 112ARG HH21 1683 1.293 2.439 0.237 112ARG HH22 1684 1.371 2.586 0.187 112ARG C 1685 1.647 1.859 0.439 112ARG O 1686 1.600 1.779 0.522 113ASN N 1687 1.631 1.852 0.307 113ASN H 1688 1.676 1.919 0.248 113ASN CA 1689 1.546 1.746 0.249 113ASN HA 1690 1.466 1.747 0.308 113ASN CB 1691 1.497 1.778 0.108 113ASN HB1 1692 1.576 1.799 0.051 113ASN HB2 1693 1.450 1.697 0.073 113ASN CG 1694 1.400 1.896 0.102 113ASN OD1 1695 1.345 1.934 0.206 113ASN ND2 1696 1.384 1.956 -0.016 113ASN HD21 1697 1.434 1.922 -0.096 113ASN HD22 1698 1.322 2.033 -0.024 113ASN C 1699 1.611 1.608 0.259 113ASN O 1700 1.545 1.505 0.281 114ARG N 1701 1.740 1.604 0.235 114ARG H 1702 1.791 1.690 0.240 114ARG CA 1703 1.816 1.484 0.204 114ARG HA 1704 1.749 1.411 0.221 114ARG CB 1705 1.862 1.491 0.058 114ARG HB1 1706 1.898 1.582 0.037 114ARG HB2 1707 1.934 1.423 0.041 114ARG CG 1708 1.740 1.461 -0.030 114ARG HG1 1709 1.694 1.379 0.003 114ARG HG2 1710 1.676 1.538 -0.025 114ARG CD 1711 1.773 1.440 -0.173 114ARG HD1 1712 1.847 1.373 -0.181 114ARG HD2 1713 1.693 1.406 -0.222 114ARG NE 1714 1.815 1.568 -0.230 114ARG HE 1715 1.872 1.628 -0.174 114ARG CZ 1716 1.783 1.608 -0.354 114ARG NH1 1717 1.738 1.523 -0.446 114ARG HH11 1718 1.728 1.426 -0.423 114ARG HH12 1719 1.714 1.555 -0.537 114ARG NH2 1720 1.773 1.739 -0.380 114ARG HH21 1721 1.791 1.806 -0.307 114ARG HH22 1722 1.749 1.770 -0.471 114ARG C 1723 1.926 1.444 0.299 114ARG O 1724 1.951 1.322 0.310 115CYS N 1725 1.974 1.537 0.377 115CYS H 1726 1.937 1.630 0.374 115CYS CA 1727 2.084 1.504 0.471 115CYS HA 1728 2.112 1.410 0.452 115CYS CB 1729 2.199 1.602 0.443 115CYS HB1 1730 2.163 1.691 0.469 115CYS HB2 1731 2.272 1.575 0.506 115CYS SG 1732 2.256 1.601 0.274 115CYS C 1733 2.045 1.493 0.616 115CYS O 1734 2.097 1.412 0.694 116LYS N 1735 1.971 1.592 0.662 116LYS H 1736 1.939 1.660 0.597 116LYS CA 1737 1.933 1.609 0.803 116LYS HA 1738 2.015 1.619 0.860 116LYS CB 1739 1.849 1.736 0.813 116LYS HB1 1740 1.907 1.815 0.791 116LYS HB2 1741 1.774 1.731 0.747 116LYS CG 1742 1.793 1.751 0.955 116LYS HG1 1743 1.763 1.662 0.988 116LYS HG2 1744 1.865 1.786 1.015 116LYS CD 1745 1.674 1.848 0.955 116LYS HD1 1746 1.688 1.918 0.885 116LYS HD2 1747 1.590 1.798 0.937 116LYS CE 1748 1.666 1.915 1.092 116LYS HE1 1749 1.662 1.844 1.163 116LYS HE2 1750 1.747 1.972 1.106 116LYS NZ 1751 1.545 2.001 1.105 116LYS HZ1 1752 1.544 2.043 1.196 116LYS HZ2 1753 1.548 2.073 1.035 116LYS HZ3 1754 1.463 1.946 1.092 116LYS C 1755 1.863 1.482 0.852 116LYS O 1756 1.782 1.423 0.779 117GLY N 1757 1.915 1.432 0.964 117GLY H 1758 1.995 1.475 1.005 117GLY CA 1759 1.856 1.313 1.027 117GLY HA1 1760 1.878 1.317 1.124 117GLY HA2 1761 1.757 1.319 1.015 117GLY C 1762 1.902 1.178 0.973 117GLY O 1763 1.850 1.073 1.016 118THR N 1764 1.989 1.180 0.874 118THR H 1765 2.017 1.269 0.836 118THR CA 1766 2.047 1.058 0.817 118THR HA 1767 1.989 0.982 0.848 118THR CB 1768 2.044 1.057 0.660 118THR HB 1769 2.057 0.966 0.619 118THR OG1 1770 2.156 1.140 0.616 118THR HG1 1771 2.158 1.143 0.516 118THR CG2 1772 1.910 1.110 0.607 118THR HG21 1773 1.910 1.109 0.507 118THR HG22 1774 1.835 1.053 0.641 118THR HG23 1775 1.896 1.204 0.639 118THR C 1776 2.187 1.038 0.876 118THR O 1777 2.232 1.112 0.965 119ASP N 1778 2.239 0.921 0.843 119ASP H 1779 2.182 0.856 0.793 119ASP CA 1780 2.377 0.883 0.876 119ASP HA 1781 2.396 0.913 0.969 119ASP CB 1782 2.393 0.731 0.874 119ASP HB1 1783 2.329 0.691 0.939 119ASP HB2 1784 2.374 0.697 0.782 119ASP CG 1785 2.535 0.690 0.912 119ASP OD1 1786 2.605 0.763 0.983 119ASP OD2 1787 2.572 0.575 0.880 119ASP C 1788 2.471 0.954 0.778 119ASP O 1789 2.518 0.895 0.678 120VAL N 1790 2.499 1.079 0.809 120VAL H 1791 2.456 1.118 0.891 120VAL CA 1792 2.589 1.164 0.731 120VAL HA 1793 2.556 1.146 0.638 120VAL CB 1794 2.572 1.313 0.763 120VAL HB 1795 2.640 1.365 0.710 120VAL CG1 1796 2.436 1.365 0.718 120VAL HG11 1797 2.428 1.463 0.741 120VAL HG12 1798 2.426 1.353 0.620 120VAL HG13 1799 2.363 1.315 0.765 120VAL CG2 1800 2.609 1.348 0.905 120VAL HG21 1801 2.596 1.446 0.920 120VAL HG22 1802 2.550 1.297 0.968 120VAL HG23 1803 2.704 1.324 0.922 120VAL C 1804 2.734 1.120 0.730 120VAL O 1805 2.810 1.160 0.641 121GLN N 1806 2.770 1.043 0.831 121GLN H 1807 2.705 1.028 0.905 121GLN CA 1808 2.902 0.978 0.839 121GLN HA 1809 2.971 1.051 0.834 121GLN CB 1810 2.909 0.905 0.973 121GLN HB1 1811 2.856 0.955 1.042 121GLN HB2 1812 2.872 0.812 0.963 121GLN CG 1813 3.053 0.896 1.017 121GLN HG1 1814 3.095 0.815 0.976 121GLN HG2 1815 3.102 0.978 0.986 121GLN CD 1816 3.062 0.888 1.167 121GLN OE1 1817 3.137 0.963 1.228 121GLN NE2 1818 2.988 0.787 1.215 121GLN HE21 1819 2.937 0.729 1.152 121GLN HE22 1820 2.985 0.770 1.314 121GLN C 1821 2.932 0.886 0.721 121GLN O 1822 3.048 0.867 0.682 122ALA N 1823 2.830 0.827 0.658 122ALA H 1824 2.740 0.833 0.701 122ALA CA 1825 2.839 0.755 0.531 122ALA HA 1826 2.888 0.671 0.556 122ALA CB 1827 2.700 0.724 0.478 122ALA HB1 1828 2.707 0.675 0.392 122ALA HB2 1829 2.651 0.668 0.545 122ALA HB3 1830 2.650 0.810 0.464 122ALA C 1831 2.919 0.829 0.423 122ALA O 1832 3.003 0.771 0.352 123TRP N 1833 2.902 0.962 0.424 123TRP H 1834 2.841 1.002 0.492 123TRP CA 1835 2.970 1.050 0.328 123TRP HA 1836 2.958 1.006 0.239 123TRP CB 1837 2.903 1.187 0.335 123TRP HB1 1838 2.901 1.220 0.429 123TRP HB2 1839 2.952 1.252 0.277 123TRP CG 1840 2.762 1.173 0.285 123TRP CD1 1841 2.648 1.161 0.359 123TRP HD1 1842 2.645 1.162 0.459 123TRP CD2 1843 2.724 1.155 0.148 123TRP NE1 1844 2.540 1.146 0.277 123TRP HE1 1845 2.445 1.141 0.308 123TRP CE2 1846 2.583 1.139 0.148 123TRP CE3 1847 2.795 1.147 0.028 123TRP HE3 1848 2.895 1.151 0.027 123TRP CZ2 1849 2.511 1.118 0.031 123TRP HZ2 1850 2.412 1.108 0.032 123TRP CZ3 1851 2.722 1.133 -0.089 123TRP HZ3 1852 2.770 1.137 -0.176 123TRP CH2 1853 2.583 1.113 -0.087 123TRP HH2 1854 2.536 1.094 -0.173 123TRP C 1855 3.122 1.058 0.339 123TRP O 1856 3.191 1.094 0.241 124ILE N 1857 3.174 1.027 0.455 124ILE H 1858 3.113 1.001 0.530 124ILE CA 1859 3.319 1.029 0.480 124ILE HA 1860 3.357 1.051 0.390 124ILE CB 1861 3.350 1.140 0.586 124ILE HB 1862 3.449 1.150 0.599 124ILE CG1 1863 3.296 1.098 0.723 124ILE HG11 1864 3.203 1.135 0.731 124ILE HG12 1865 3.292 0.998 0.725 124ILE CG2 1866 3.302 1.280 0.539 124ILE HG21 1867 3.324 1.349 0.609 124ILE HG22 1868 3.349 1.304 0.453 124ILE HG23 1869 3.204 1.278 0.524 124ILE CD 1870 3.373 1.144 0.849 124ILE HD1 1871 3.327 1.110 0.931 124ILE HD2 1872 3.466 1.107 0.846 124ILE HD3 1873 3.376 1.244 0.852 124ILE C 1874 3.386 0.896 0.502 124ILE O 1875 3.510 0.889 0.513 125ARG N 1876 3.308 0.790 0.513 125ARG H 1877 3.209 0.803 0.508 125ARG CA 1878 3.359 0.653 0.532 125ARG HA 1879 3.422 0.656 0.610 125ARG CB 1880 3.248 0.555 0.565 125ARG HB1 1881 3.167 0.579 0.511 125ARG HB2 1882 3.278 0.463 0.541 125ARG CG 1883 3.212 0.560 0.715 125ARG HG1 1884 3.295 0.558 0.770 125ARG HG2 1885 3.160 0.643 0.735 125ARG CD 1886 3.128 0.439 0.748 125ARG HD1 1887 3.081 0.406 0.666 125ARG HD2 1888 3.185 0.367 0.786 125ARG NE 1889 3.028 0.475 0.847 125ARG HE 1890 3.063 0.484 0.940 125ARG CZ 1891 2.898 0.499 0.833 125ARG NH1 1892 2.833 0.469 0.721 125ARG HH11 1893 2.883 0.427 0.644 125ARG HH12 1894 2.736 0.488 0.713 125ARG NH2 1895 2.839 0.555 0.939 125ARG HH21 1896 2.893 0.575 1.021 125ARG HH22 1897 2.741 0.576 0.937 125ARG C 1898 3.431 0.611 0.404 125ARG O 1899 3.384 0.634 0.291 126GLY N 1900 3.550 0.557 0.424 126GLY H 1901 3.586 0.550 0.517 126GLY CA 1902 3.629 0.506 0.310 126GLY HA1 1903 3.674 0.421 0.338 126GLY HA2 1904 3.567 0.487 0.234 126GLY C 1905 3.733 0.607 0.266 126GLY O 1906 3.822 0.573 0.185 127CYS N 1907 3.734 0.722 0.330 127CYS H 1908 3.669 0.735 0.405 127CYS CA 1909 3.823 0.833 0.296 127CYS HA 1910 3.858 0.817 0.204 127CYS CB 1911 3.745 0.963 0.299 127CYS HB1 1912 3.721 0.971 0.396 127CYS HB2 1913 3.815 1.031 0.277 127CYS SG 1914 3.601 0.982 0.194 127CYS C 1915 3.942 0.838 0.393 127CYS O 1916 3.921 0.827 0.514 128ARG N 1917 4.059 0.869 0.339 128ARG H 1918 4.066 0.875 0.240 128ARG CA 1919 4.177 0.896 0.422 128ARG HA 1920 4.166 0.847 0.508 128ARG CB 1921 4.305 0.830 0.371 128ARG HB1 1922 4.300 0.825 0.271 128ARG HB2 1923 4.383 0.887 0.398 128ARG CG 1924 4.323 0.689 0.428 128ARG HG1 1925 4.234 0.643 0.434 128ARG HG2 1926 4.384 0.636 0.368 128ARG CD 1927 4.383 0.691 0.565 128ARG HD1 1928 4.335 0.759 0.621 128ARG HD2 1929 4.374 0.601 0.607 128ARG NE 1930 4.525 0.726 0.564 128ARG HE 1931 4.583 0.668 0.507 128ARG CZ 1932 4.586 0.826 0.628 128ARG NH1 1933 4.524 0.907 0.715 128ARG HH11 1934 4.427 0.894 0.734 128ARG HH12 1935 4.575 0.980 0.761 128ARG NH2 1936 4.713 0.855 0.597 128ARG HH21 1937 4.761 0.803 0.527 128ARG HH22 1938 4.760 0.930 0.645 128ARG C 1939 4.182 1.044 0.458 128ARG O 1940 4.198 1.129 0.369 129LEU N 1941 4.129 1.071 0.577 129LEU H 1942 4.101 0.995 0.635 129LEU CA 1943 4.109 1.208 0.627 129LEU HA 1944 4.128 1.272 0.552 129LEU CB 1945 3.964 1.234 0.665 129LEU HB1 1946 3.925 1.146 0.693 129LEU HB2 1947 3.963 1.296 0.742 129LEU CG 1948 3.869 1.292 0.562 129LEU HG 1949 3.870 1.391 0.572 129LEU CD1 1950 3.911 1.266 0.419 129LEU HD11 1951 3.845 1.307 0.357 129LEU HD12 1952 4.001 1.306 0.403 129LEU HD13 1953 3.916 1.167 0.403 129LEU CD2 1954 3.731 1.232 0.589 129LEU HD21 1955 3.666 1.269 0.522 129LEU HD22 1956 3.735 1.133 0.580 129LEU HD23 1957 3.702 1.257 0.681 129LEU C 1958 4.212 1.238 0.737 129LEU O1 1959 4.173 1.228 0.856 129LEU O2 1960 4.323 1.268 0.691 130HOH OW 1961 2.343 4.006 -0.666 130HOH HW1 1962 2.425 4.006 -0.608 130HOH HW2 1963 2.262 4.006 -0.608 131HOH OW 1964 3.199 2.642 -0.605 131HOH HW1 1965 3.281 2.642 -0.547 131HOH HW2 1966 3.199 2.723 -0.662 132HOH OW 1967 3.025 1.334 0.979 132HOH HW1 1968 3.107 1.334 1.036 132HOH HW2 1969 3.025 1.252 0.921 133HOH OW 1970 2.238 4.233 -0.817 133HOH HW1 1971 2.157 4.233 -0.759 133HOH HW2 1972 2.238 4.315 -0.874 134HOH OW 1973 2.924 2.762 -0.367 134HOH HW1 1974 2.842 2.762 -0.309 134HOH HW2 1975 2.924 2.680 -0.425 135HOH OW 1976 2.946 3.776 -1.049 135HOH HW1 1977 2.946 3.858 -1.107 135HOH HW2 1978 2.946 3.694 -1.107 136HOH OW 1979 2.081 3.631 -1.108 136HOH HW1 1980 2.162 3.631 -1.050 136HOH HW2 1981 1.999 3.631 -1.050 137HOH OW 1982 4.132 1.785 -0.138 137HOH HW1 1983 4.213 1.785 -0.080 137HOH HW2 1984 4.132 1.867 -0.196 138HOH OW 1985 3.470 2.906 -0.404 138HOH HW1 1986 3.551 2.906 -0.346 138HOH HW2 1987 3.470 2.824 -0.462 139HOH OW 1988 2.687 1.730 1.350 139HOH HW1 1989 2.605 1.730 1.407 139HOH HW2 1990 2.687 1.811 1.292 140HOH OW 1991 3.213 1.105 -0.582 140HOH HW1 1992 3.131 1.105 -0.524 140HOH HW2 1993 3.213 1.023 -0.639 141HOH OW 1994 2.347 4.004 -0.237 141HOH HW1 1995 2.347 4.086 -0.295 141HOH HW2 1996 2.347 3.922 -0.295 142HOH OW 1997 2.139 4.552 -1.104 142HOH HW1 1998 2.221 4.552 -1.046 142HOH HW2 1999 2.057 4.552 -1.046 143HOH OW 2000 3.449 2.658 -0.574 143HOH HW1 2001 3.531 2.658 -0.516 143HOH HW2 2002 3.449 2.739 -0.632 144HOH OW 2003 1.642 3.414 -0.353 144HOH HW1 2004 1.724 3.414 -0.295 144HOH HW2 2005 1.642 3.332 -0.410 145HOH OW 2006 2.137 2.993 0.895 145HOH HW1 2007 2.056 2.993 0.952 145HOH HW2 2008 2.137 3.074 0.837 146HOH OW 2009 4.105 1.254 -0.001 146HOH HW1 2010 4.023 1.254 0.057 146HOH HW2 2011 4.105 1.172 -0.059 147HOH OW 2012 3.279 3.569 0.256 147HOH HW1 2013 3.279 3.650 0.198 147HOH HW2 2014 3.279 3.487 0.198 148HOH OW 2015 4.965 0.896 0.634 148HOH HW1 2016 5.046 0.896 0.692 148HOH HW2 2017 4.883 0.896 0.692 149HOH OW 2018 1.445 3.490 -1.334 149HOH HW1 2019 1.527 3.490 -1.276 149HOH HW2 2020 1.445 3.572 -1.392 150HOH OW 2021 2.293 1.084 0.404 150HOH HW1 2022 2.375 1.084 0.462 150HOH HW2 2023 2.293 1.002 0.347 151HOH OW 2024 1.601 1.849 -0.220 151HOH HW1 2025 1.520 1.849 -0.162 151HOH HW2 2026 1.601 1.931 -0.278 152HOH OW 2027 1.213 2.159 0.304 152HOH HW1 2028 1.131 2.159 0.362 152HOH HW2 2029 1.213 2.077 0.247 153HOH OW 2030 1.568 3.892 -0.581 153HOH HW1 2031 1.568 3.974 -0.639 153HOH HW2 2032 1.568 3.811 -0.639 154HOH OW 2033 1.065 2.423 0.343 154HOH HW1 2034 1.147 2.423 0.401 154HOH HW2 2035 0.984 2.423 0.401 155HOH OW 2036 4.407 1.798 0.285 155HOH HW1 2037 4.489 1.798 0.343 155HOH HW2 2038 4.407 1.879 0.227 156HOH OW 2039 3.203 1.308 -0.811 156HOH HW1 2040 3.285 1.308 -0.753 156HOH HW2 2041 3.203 1.226 -0.869 157HOH OW 2042 3.642 1.961 1.517 157HOH HW1 2043 3.561 1.961 1.575 157HOH HW2 2044 3.642 2.043 1.460 158HOH OW 2045 3.794 3.050 -0.369 158HOH HW1 2046 3.712 3.050 -0.311 158HOH HW2 2047 3.794 2.969 -0.426 159HOH OW 2048 3.071 4.274 -0.629 159HOH HW1 2049 3.071 4.356 -0.687 159HOH HW2 2050 3.071 4.192 -0.687 160HOH OW 2051 2.392 4.437 -0.765 160HOH HW1 2052 2.474 4.437 -0.708 160HOH HW2 2053 2.311 4.437 -0.708 161HOH OW 2054 3.383 3.425 0.063 161HOH HW1 2055 3.465 3.425 0.120 161HOH HW2 2056 3.383 3.507 0.005 162HOH OW 2057 2.961 4.073 -0.960 162HOH HW1 2058 3.043 4.073 -0.902 162HOH HW2 2059 2.961 3.991 -1.018 163HOH OW 2060 2.356 0.799 0.441 163HOH HW1 2061 2.275 0.799 0.498 163HOH HW2 2062 2.356 0.881 0.383 164HOH OW 2063 3.151 4.236 -0.418 164HOH HW1 2064 3.069 4.236 -0.361 164HOH HW2 2065 3.151 4.155 -0.476 165HOH OW 2066 2.188 2.954 -1.501 165HOH HW1 2067 2.188 3.035 -1.559 165HOH HW2 2068 2.188 2.872 -1.559 166HOH OW 2069 3.776 2.091 0.978 166HOH HW1 2070 3.858 2.091 1.036 166HOH HW2 2071 3.695 2.091 1.036 167HOH OW 2072 4.234 1.748 0.516 167HOH HW1 2073 4.315 1.748 0.574 167HOH HW2 2074 4.234 1.830 0.459 168HOH OW 2075 2.334 3.974 -0.436 168HOH HW1 2076 2.416 3.974 -0.378 168HOH HW2 2077 2.334 3.892 -0.494 169HOH OW 2078 2.298 2.922 1.312 169HOH HW1 2079 2.217 2.922 1.370 169HOH HW2 2080 2.298 3.004 1.255 170HOH OW 2081 3.078 0.779 -0.351 170HOH HW1 2082 2.996 0.779 -0.294 170HOH HW2 2083 3.078 0.698 -0.409 171HOH OW 2084 4.297 1.466 0.499 171HOH HW1 2085 4.297 1.547 0.441 171HOH HW2 2086 4.297 1.384 0.441 172HOH OW 2087 3.693 1.795 -1.309 172HOH HW1 2088 3.774 1.795 -1.252 172HOH HW2 2089 3.611 1.795 -1.252 173HOH OW 2090 3.541 2.585 -1.158 173HOH HW1 2091 3.623 2.585 -1.100 173HOH HW2 2092 3.541 2.667 -1.215 174HOH OW 2093 3.743 3.254 -0.579 174HOH HW1 2094 3.824 3.254 -0.521 174HOH HW2 2095 3.743 3.172 -0.636 175HOH OW 2096 3.732 0.859 0.746 175HOH HW1 2097 3.650 0.859 0.803 175HOH HW2 2098 3.732 0.941 0.688 176HOH OW 2099 0.931 3.671 -1.155 176HOH HW1 2100 0.850 3.671 -1.097 176HOH HW2 2101 0.931 3.589 -1.212 177HOH OW 2102 3.997 2.376 -0.266 177HOH HW1 2103 3.997 2.458 -0.323 177HOH HW2 2104 3.997 2.294 -0.323 178HOH OW 2105 2.213 3.027 -0.054 178HOH HW1 2106 2.294 3.027 0.003 178HOH HW2 2107 2.131 3.027 0.003 179HOH OW 2108 2.224 1.581 1.000 179HOH HW1 2109 2.306 1.581 1.058 179HOH HW2 2110 2.224 1.663 0.942 180HOH OW 2111 4.073 0.922 0.029 180HOH HW1 2112 4.155 0.922 0.087 180HOH HW2 2113 4.073 0.841 -0.029 181HOH OW 2114 1.250 1.527 0.410 181HOH HW1 2115 1.168 1.527 0.467 181HOH HW2 2116 1.250 1.608 0.352 182HOH OW 2117 2.037 2.862 -0.235 182HOH HW1 2118 1.956 2.862 -0.178 182HOH HW2 2119 2.037 2.780 -0.293 183HOH OW 2120 2.279 1.546 -0.667 183HOH HW1 2121 2.279 1.628 -0.725 183HOH HW2 2122 2.279 1.465 -0.725 184HOH OW 2123 2.314 3.181 1.512 184HOH HW1 2124 2.395 3.181 1.570 184HOH HW2 2125 2.232 3.181 1.570 185HOH OW 2126 2.267 3.869 0.825 185HOH HW1 2127 2.349 3.869 0.882 185HOH HW2 2128 2.267 3.951 0.767 186HOH OW 2129 3.397 3.311 0.684 186HOH HW1 2130 3.478 3.311 0.741 186HOH HW2 2131 3.397 3.230 0.626 187HOH OW 2132 1.957 2.542 -0.142 187HOH HW1 2133 1.876 2.542 -0.084 187HOH HW2 2134 1.957 2.624 -0.200 188HOH OW 2135 1.479 1.567 0.726 188HOH HW1 2136 1.397 1.567 0.784 188HOH HW2 2137 1.479 1.486 0.668 189HOH OW 2138 1.911 2.802 -1.465 189HOH HW1 2139 1.911 2.884 -1.522 189HOH HW2 2140 1.911 2.721 -1.522 190HOH OW 2141 1.730 3.906 -1.245 190HOH HW1 2142 1.812 3.906 -1.188 190HOH HW2 2143 1.649 3.906 -1.188 191HOH OW 2144 1.620 1.450 0.558 191HOH HW1 2145 1.701 1.450 0.615 191HOH HW2 2146 1.620 1.532 0.500 192HOH OW 2147 1.735 4.635 -0.708 192HOH HW1 2148 1.816 4.635 -0.650 192HOH HW2 2149 1.735 4.553 -0.766 193HOH OW 2150 1.499 3.130 -0.424 193HOH HW1 2151 1.418 3.130 -0.366 193HOH HW2 2152 1.499 3.212 -0.482 194HOH OW 2153 2.820 4.477 -0.315 194HOH HW1 2154 2.738 4.477 -0.257 194HOH HW2 2155 2.820 4.396 -0.373 195HOH OW 2156 2.948 1.386 -0.911 195HOH HW1 2157 2.948 1.468 -0.968 195HOH HW2 2158 2.948 1.305 -0.968 196HOH OW 2159 2.361 4.481 0.261 196HOH HW1 2160 2.443 4.481 0.319 196HOH HW2 2161 2.280 4.481 0.319 197HOH OW 2162 4.057 2.218 -0.636 197HOH HW1 2163 4.139 2.218 -0.578 197HOH HW2 2164 4.057 2.300 -0.694 198HOH OW 2165 1.247 3.186 -0.623 198HOH HW1 2166 1.329 3.186 -0.565 198HOH HW2 2167 1.247 3.104 -0.680 199HOH OW 2168 1.668 1.359 -0.583 199HOH HW1 2169 1.587 1.359 -0.525 199HOH HW2 2170 1.668 1.441 -0.641 200HOH OW 2171 2.753 3.806 -1.286 200HOH HW1 2172 2.672 3.806 -1.228 200HOH HW2 2173 2.753 3.724 -1.344 201HOH OW 2174 2.589 3.597 1.156 201HOH HW1 2175 2.589 3.679 1.099 201HOH HW2 2176 2.589 3.516 1.099 202HOH OW 2177 2.479 2.518 1.606 202HOH HW1 2178 2.561 2.518 1.664 202HOH HW2 2179 2.397 2.518 1.664 203HOH OW 2180 1.258 2.121 0.501 203HOH HW1 2181 1.340 2.121 0.558 203HOH HW2 2182 1.258 2.203 0.443 204HOH OW 2183 1.969 2.375 -0.485 204HOH HW1 2184 2.050 2.375 -0.427 204HOH HW2 2185 1.969 2.293 -0.543 205HOH OW 2186 2.710 3.596 -1.236 205HOH HW1 2187 2.628 3.596 -1.178 205HOH HW2 2188 2.710 3.677 -1.294 206HOH OW 2189 3.726 0.963 1.000 206HOH HW1 2190 3.644 0.963 1.058 206HOH HW2 2191 3.726 0.882 0.942 207HOH OW 2192 4.376 2.384 0.804 207HOH HW1 2193 4.376 2.466 0.746 207HOH HW2 2194 4.376 2.303 0.746 5.90620 6.84510 3.05170