Mercurial > repos > chemteam > gmx_nvt
diff test-data/processed.gro @ 0:f425c1453662 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 4546df85653df59e357c5865ac4e538ea71a3048
| author | chemteam |
|---|---|
| date | Thu, 04 Oct 2018 18:21:45 -0400 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/processed.gro Thu Oct 04 18:21:45 2018 -0400 @@ -0,0 +1,2197 @@ +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