VILLIN HEADPEICE 596 1NMET N 1 0.118 -1.003 -0.349 1NMET H1 2 0.083 -1.078 -0.286 1NMET H2 3 0.117 -1.038 -0.447 1NMET H3 4 0.215 -0.978 -0.323 1NMET CA 5 0.029 -0.884 -0.338 1NMET HA 6 0.090 -0.795 -0.338 1NMET CB 7 -0.067 -0.879 -0.456 1NMET HB1 8 -0.081 -0.979 -0.496 1NMET HB2 9 -0.162 -0.840 -0.424 1NMET CG 10 -0.009 -0.789 -0.566 1NMET HG1 11 -0.066 -0.698 -0.572 1NMET HG2 12 0.093 -0.765 -0.541 1NMET SD 13 -0.015 -0.875 -0.725 1NMET CE 14 -0.097 -0.743 -0.819 1NMET HE1 15 -0.062 -0.647 -0.785 1NMET HE2 16 -0.074 -0.754 -0.924 1NMET HE3 17 -0.204 -0.750 -0.804 1NMET C 18 -0.049 -0.891 -0.206 1NMET O 19 -0.104 -0.994 -0.171 2LEU N 20 -0.052 -0.783 -0.133 2LEU H 21 -0.006 -0.702 -0.163 2LEU CA 22 -0.124 -0.782 -0.003 2LEU HA 23 -0.085 -0.861 0.060 2LEU CB 24 -0.102 -0.648 0.066 2LEU HB1 25 -0.060 -0.577 -0.005 2LEU HB2 26 -0.196 -0.610 0.104 2LEU CG 27 -0.004 -0.667 0.182 2LEU HG 28 -0.032 -0.756 0.237 2LEU CD1 29 0.138 -0.683 0.127 2LEU HD11 30 0.138 -0.757 0.049 2LEU HD12 31 0.171 -0.588 0.087 2LEU HD13 32 0.204 -0.714 0.207 2LEU CD2 33 -0.011 -0.546 0.275 2LEU HD21 34 -0.083 -0.475 0.237 2LEU HD22 35 -0.040 -0.578 0.374 2LEU HD23 36 0.086 -0.499 0.280 2LEU C 37 -0.274 -0.804 -0.024 2LEU O 38 -0.347 -0.713 -0.057 3SER N 39 -0.320 -0.924 -0.003 3SER H 40 -0.260 -0.996 0.025 3SER CA 41 -0.465 -0.951 -0.020 3SER HA 42 -0.496 -0.924 -0.120 3SER CB 43 -0.493 -1.100 0.004 3SER HB1 44 -0.586 -1.111 0.058 3SER HB2 45 -0.499 -1.151 -0.091 3SER OG 46 -0.387 -1.155 0.081 3SER HG 47 -0.409 -1.247 0.100 3SER C 48 -0.541 -0.868 0.083 3SER O 49 -0.487 -0.833 0.186 4ASP N 50 -0.664 -0.835 0.057 4ASP H 51 -0.706 -0.863 -0.027 4ASP CA 52 -0.741 -0.752 0.154 4ASP HA 53 -0.722 -0.647 0.135 4ASP CB 54 -0.891 -0.780 0.137 4ASP HB1 55 -0.905 -0.885 0.116 4ASP HB2 56 -0.943 -0.754 0.227 4ASP CG 57 -0.945 -0.697 0.020 4ASP OD1 58 -0.874 -0.684 -0.078 4ASP OD2 59 -1.056 -0.649 0.032 4ASP C 60 -0.699 -0.785 0.298 4ASP O 61 -0.628 -0.710 0.361 5GLU N 62 -0.742 -0.897 0.349 5GLU H 63 -0.800 -0.956 0.295 5GLU CA 64 -0.706 -0.937 0.489 5GLU HA 65 -0.775 -0.889 0.557 5GLU CB 66 -0.717 -1.089 0.504 5GLU HB1 67 -0.650 -1.137 0.436 5GLU HB2 68 -0.692 -1.116 0.605 5GLU CG 69 -0.860 -1.134 0.474 5GLU HG1 70 -0.927 -1.049 0.475 5GLU HG2 71 -0.862 -1.181 0.377 5GLU CD 72 -0.904 -1.235 0.580 5GLU OE1 73 -0.824 -1.268 0.666 5GLU OE2 74 -1.018 -1.279 0.573 5GLU C 75 -0.563 -0.894 0.523 5GLU O 76 -0.541 -0.812 0.611 6ASP N 77 -0.465 -0.948 0.456 6ASP H 78 -0.484 -1.015 0.387 6ASP CA 79 -0.324 -0.911 0.489 6ASP HA 80 -0.296 -0.955 0.584 6ASP CB 81 -0.231 -0.964 0.379 6ASP HB1 82 -0.283 -0.963 0.284 6ASP HB2 83 -0.143 -0.902 0.373 6ASP CG 84 -0.189 -1.107 0.412 6ASP OD1 85 -0.277 -1.191 0.427 6ASP OD2 86 -0.070 -1.132 0.421 6ASP C 87 -0.311 -0.759 0.498 6ASP O 88 -0.271 -0.706 0.600 7PHE N 89 -0.347 -0.688 0.395 7PHE H 90 -0.381 -0.733 0.314 7PHE CA 91 -0.340 -0.540 0.400 7PHE HA 92 -0.239 -0.506 0.386 7PHE CB 93 -0.431 -0.482 0.293 7PHE HB1 94 -0.419 -0.538 0.202 7PHE HB2 95 -0.534 -0.489 0.326 7PHE CG 96 -0.396 -0.338 0.270 7PHE CD1 97 -0.297 -0.302 0.177 7PHE HD1 98 -0.246 -0.378 0.120 7PHE CE1 99 -0.265 -0.167 0.159 7PHE HE1 100 -0.188 -0.139 0.088 7PHE CZ 101 -0.331 -0.069 0.233 7PHE HZ 102 -0.305 0.034 0.219 7PHE CE2 103 -0.429 -0.104 0.325 7PHE HE2 104 -0.479 -0.028 0.382 7PHE CD2 105 -0.461 -0.239 0.344 7PHE HD2 106 -0.538 -0.266 0.415 7PHE C 107 -0.392 -0.495 0.535 7PHE O 108 -0.326 -0.426 0.610 8LYP N 109 -0.512 -0.533 0.563 8LYP H 110 -0.562 -0.587 0.498 8LYP CA 111 -0.577 -0.495 0.692 8LYP HA 112 -0.620 -0.396 0.683 8LYP CB 113 -0.687 -0.596 0.727 8LYP HB1 114 -0.716 -0.650 0.638 8LYP HB2 115 -0.650 -0.665 0.801 8LYP CG 116 -0.808 -0.520 0.783 8LYP HG1 117 -0.803 -0.519 0.891 8LYP HG2 118 -0.806 -0.418 0.746 8LYP CD 119 -0.938 -0.588 0.738 8LYP HD1 120 -0.927 -0.625 0.637 8LYP HD2 121 -0.960 -0.670 0.804 8LYP CE 122 -1.052 -0.486 0.743 8LYP HE1 123 -1.011 -0.386 0.742 8LYP HE2 124 -1.115 -0.499 0.656 8LYP NZ 125 -1.133 -0.506 0.866 8LYP HZ1 126 -1.078 -0.560 0.936 8LYP HZ2 127 -1.158 -0.413 0.906 8LYP HZ3 128 -1.220 -0.558 0.843 8LYP C 129 -0.472 -0.493 0.805 8LYP O 130 -0.446 -0.390 0.864 9ALA N 131 -0.413 -0.605 0.836 9ALA H 132 -0.436 -0.688 0.787 9ALA CA 133 -0.311 -0.609 0.945 9ALA HA 134 -0.344 -0.548 1.028 9ALA CB 135 -0.293 -0.753 0.993 9ALA HB1 136 -0.383 -0.809 0.972 9ALA HB2 137 -0.210 -0.798 0.941 9ALA HB3 138 -0.274 -0.754 1.099 9ALA C 139 -0.177 -0.557 0.893 9ALA O 140 -0.072 -0.609 0.926 10VAL N 141 -0.179 -0.454 0.812 10VAL H 142 -0.264 -0.414 0.786 10VAL CA 143 -0.051 -0.400 0.759 10VAL HA 144 0.030 -0.430 0.822 10VAL CB 145 -0.029 -0.455 0.618 10VAL HB 146 -0.116 -0.435 0.558 10VAL CG1 147 0.094 -0.389 0.556 10VAL HG11 148 0.101 -0.287 0.590 10VAL HG12 149 0.182 -0.443 0.585 10VAL HG13 150 0.084 -0.390 0.448 10VAL CG2 151 -0.006 -0.607 0.627 10VAL HG21 152 -0.072 -0.648 0.702 10VAL HG22 153 -0.027 -0.652 0.532 10VAL HG23 154 0.096 -0.626 0.656 10VAL C 155 -0.058 -0.247 0.754 10VAL O 156 -0.005 -0.179 0.840 11PHE N 157 -0.124 -0.191 0.656 11PHE H 158 -0.167 -0.247 0.588 11PHE CA 159 -0.133 -0.042 0.649 11PHE HA 160 -0.038 0.002 0.674 11PHE CB 161 -0.174 0.001 0.508 11PHE HB1 162 -0.267 -0.046 0.482 11PHE HB2 163 -0.186 0.108 0.507 11PHE CG 164 -0.069 -0.038 0.408 11PHE CD1 165 0.039 0.046 0.382 11PHE HD1 166 0.049 0.139 0.437 11PHE CE1 167 0.134 0.011 0.286 11PHE HE1 168 0.218 0.076 0.267 11PHE CZ 169 0.121 -0.109 0.216 11PHE HZ 170 0.194 -0.137 0.140 11PHE CE2 171 0.013 -0.194 0.242 11PHE HE2 172 0.002 -0.287 0.187 11PHE CD2 173 -0.082 -0.159 0.338 11PHE HD2 174 -0.166 -0.224 0.358 11PHE C 175 -0.241 0.006 0.745 11PHE O 176 -0.214 0.064 0.848 12GLY N 177 -0.364 -0.017 0.710 12GLY H 178 -0.382 -0.063 0.625 12GLY CA 179 -0.478 0.027 0.794 12GLY HA1 180 -0.499 -0.048 0.870 12GLY HA2 181 -0.454 0.121 0.842 12GLY C 182 -0.600 0.046 0.704 12GLY O 183 -0.705 -0.013 0.726 13MET N 184 -0.587 0.125 0.602 13MET H 185 -0.501 0.170 0.586 13MET CA 186 -0.701 0.147 0.508 13MET HA 187 -0.794 0.135 0.561 13MET CB 188 -0.692 0.289 0.450 13MET HB1 189 -0.605 0.297 0.387 13MET HB2 190 -0.781 0.309 0.392 13MET CG 191 -0.683 0.389 0.566 13MET HG1 192 -0.722 0.344 0.656 13MET HG2 193 -0.580 0.417 0.581 13MET SD 194 -0.780 0.536 0.525 13MET CE 195 -0.660 0.659 0.584 13MET HE1 196 -0.560 0.622 0.566 13MET HE2 197 -0.675 0.752 0.532 13MET HE3 198 -0.673 0.674 0.690 13MET C 199 -0.692 0.043 0.395 13MET O 200 -0.692 -0.076 0.419 14THR N 201 -0.684 0.087 0.272 14THR H 202 -0.683 0.184 0.255 14THR CA 203 -0.674 -0.009 0.159 14THR HA 204 -0.664 -0.109 0.198 14THR CB 205 -0.799 0.001 0.071 14THR HB 206 -0.770 0.035 -0.028 14THR CG2 207 -0.865 -0.136 0.059 14THR HG21 208 -0.822 -0.203 0.132 14THR HG22 209 -0.971 -0.126 0.079 14THR HG23 210 -0.850 -0.175 -0.040 14THR OG1 211 -0.890 0.093 0.128 14THR HG1 212 -0.979 0.068 0.101 14THR C 213 -0.550 0.024 0.077 14THR O 214 -0.498 0.133 0.086 15ARG N 215 -0.503 -0.066 -0.005 15ARG H 216 -0.546 -0.153 -0.013 15ARG CA 217 -0.385 -0.034 -0.086 15ARG HA 218 -0.306 0.003 -0.023 15ARG CB 219 -0.340 -0.161 -0.158 15ARG HB1 220 -0.404 -0.243 -0.129 15ARG HB2 221 -0.345 -0.147 -0.264 15ARG CG 222 -0.195 -0.193 -0.117 15ARG HG1 223 -0.147 -0.102 -0.084 15ARG HG2 224 -0.196 -0.264 -0.036 15ARG CD 225 -0.118 -0.251 -0.236 15ARG HD1 226 -0.072 -0.171 -0.291 15ARG HD2 227 -0.041 -0.318 -0.200 15ARG NE 228 -0.213 -0.322 -0.328 15ARG HE 229 -0.215 -0.297 -0.423 15ARG CZ 230 -0.297 -0.411 -0.283 15ARG NH1 231 -0.287 -0.456 -0.161 15ARG HH11 232 -0.215 -0.423 -0.101 15ARG HH12 233 -0.353 -0.523 -0.127 15ARG NH2 234 -0.387 -0.461 -0.363 15ARG HH21 235 -0.392 -0.430 -0.458 15ARG HH22 236 -0.452 -0.529 -0.329 15ARG C 237 -0.427 0.073 -0.187 15ARG O 238 -0.357 0.171 -0.207 16SER N 239 -0.542 0.059 -0.246 16SER H 240 -0.599 -0.019 -0.226 16SER CA 241 -0.590 0.163 -0.341 16SER HA 242 -0.526 0.164 -0.428 16SER CB 243 -0.734 0.132 -0.383 16SER HB1 244 -0.765 0.038 -0.340 16SER HB2 245 -0.799 0.211 -0.348 16SER OG 246 -0.741 0.123 -0.525 16SER HG 247 -0.834 0.118 -0.549 16SER C 248 -0.585 0.298 -0.271 16SER O 249 -0.516 0.389 -0.313 17ALA N 250 -0.656 0.313 -0.162 17ALA H 251 -0.710 0.238 -0.128 17ALA CA 252 -0.653 0.442 -0.088 17ALA HA 253 -0.684 0.522 -0.153 17ALA CB 254 -0.746 0.435 0.033 17ALA HB1 255 -0.794 0.338 0.036 17ALA HB2 256 -0.689 0.450 0.124 17ALA HB3 257 -0.822 0.512 0.025 17ALA C 258 -0.510 0.466 -0.041 17ALA O 259 -0.461 0.578 -0.040 18PHE N 260 -0.442 0.362 -0.002 18PHE H 261 -0.483 0.273 -0.004 18PHE CA 262 -0.301 0.376 0.044 18PHE HA 263 -0.298 0.427 0.139 18PHE CB 264 -0.240 0.237 0.059 18PHE HB1 265 -0.284 0.189 0.144 18PHE HB2 266 -0.260 0.179 -0.030 18PHE CG 267 -0.090 0.247 0.079 18PHE CD1 268 -0.039 0.313 0.191 18PHE HD1 269 -0.105 0.359 0.262 18PHE CE1 270 0.100 0.322 0.209 18PHE HE1 271 0.140 0.373 0.295 18PHE CZ 272 0.186 0.263 0.116 18PHE HZ 273 0.293 0.270 0.130 18PHE CE2 274 0.134 0.197 0.004 18PHE HE2 275 0.201 0.152 -0.068 18PHE CD2 276 -0.004 0.189 -0.014 18PHE HD2 277 -0.044 0.137 -0.101 18PHE C 278 -0.220 0.456 -0.058 18PHE O 279 -0.124 0.522 -0.026 19ALA N 280 -0.259 0.449 -0.182 19ALA H 281 -0.337 0.394 -0.206 19ALA CA 282 -0.185 0.524 -0.288 19ALA HA 283 -0.079 0.525 -0.264 19ALA CB 284 -0.205 0.455 -0.423 19ALA HB1 285 -0.304 0.412 -0.427 19ALA HB2 286 -0.193 0.527 -0.502 19ALA HB3 287 -0.132 0.376 -0.434 19ALA C 288 -0.237 0.668 -0.296 19ALA O 289 -0.232 0.730 -0.400 20ASN N 290 -0.286 0.722 -0.187 20ASN H 291 -0.288 0.670 -0.104 20ASN CA 292 -0.337 0.862 -0.190 20ASN HA 293 -0.344 0.895 -0.292 20ASN CB 294 -0.475 0.868 -0.124 20ASN HB1 295 -0.471 0.818 -0.028 20ASN HB2 296 -0.503 0.971 -0.110 20ASN CG 297 -0.577 0.799 -0.213 20ASN OD1 298 -0.571 0.679 -0.233 20ASN ND2 299 -0.672 0.870 -0.269 20ASN HD21 300 -0.739 0.826 -0.327 20ASN HD22 301 -0.676 0.967 -0.253 20ASN C 302 -0.239 0.952 -0.114 20ASN O 303 -0.241 1.073 -0.127 21LEU N 304 -0.152 0.893 -0.036 21LEU H 305 -0.151 0.796 -0.029 21LEU CA 306 -0.052 0.975 0.039 21LEU HA 307 -0.099 1.064 0.077 21LEU CB 308 0.003 0.892 0.156 21LEU HB1 309 0.082 0.827 0.120 21LEU HB2 310 0.043 0.958 0.231 21LEU CG 311 -0.108 0.807 0.217 21LEU HG 312 -0.197 0.813 0.155 21LEU CD1 313 -0.062 0.662 0.229 21LEU HD11 314 0.031 0.658 0.283 21LEU HD12 315 -0.137 0.604 0.281 21LEU HD13 316 -0.048 0.621 0.130 21LEU CD2 317 -0.141 0.861 0.357 21LEU HD21 318 -0.058 0.920 0.393 21LEU HD22 319 -0.229 0.924 0.352 21LEU HD23 320 -0.159 0.779 0.424 21LEU C 321 0.061 1.013 -0.058 21LEU O 322 0.064 0.965 -0.169 22PRO N 323 0.151 1.098 -0.013 22PRO CD 324 0.147 1.155 0.123 22PRO HD1 325 0.158 1.077 0.197 22PRO HD2 326 0.056 1.210 0.138 22PRO CG 327 0.269 1.248 0.128 22PRO HG1 328 0.334 1.220 0.210 22PRO HG2 329 0.236 1.350 0.142 22PRO CB 330 0.345 1.235 -0.006 22PRO HB1 331 0.443 1.191 0.011 22PRO HB2 332 0.356 1.332 -0.052 22PRO CA 333 0.263 1.143 -0.097 22PRO HA 334 0.227 1.199 -0.182 22PRO C 335 0.346 1.023 -0.142 22PRO O 336 0.359 0.925 -0.072 23LEU N 337 0.402 1.029 -0.260 23LEU H 338 0.390 1.109 -0.316 23LEU CA 339 0.483 0.914 -0.311 23LEU HA 340 0.419 0.829 -0.324 23LEU CB 341 0.547 0.952 -0.445 23LEU HB1 342 0.492 1.033 -0.489 23LEU HB2 343 0.649 0.981 -0.429 23LEU CG 344 0.542 0.831 -0.539 23LEU HG 345 0.602 0.851 -0.626 23LEU CD1 346 0.598 0.708 -0.466 23LEU HD11 347 0.664 0.740 -0.387 23LEU HD12 348 0.516 0.652 -0.423 23LEU HD13 349 0.653 0.646 -0.535 23LEU CD2 350 0.398 0.803 -0.580 23LEU HD21 351 0.331 0.837 -0.502 23LEU HD22 352 0.376 0.857 -0.671 23LEU HD23 353 0.384 0.698 -0.597 23LEU C 354 0.593 0.880 -0.211 23LEU O 355 0.619 0.764 -0.184 24TRP N 356 0.656 0.977 -0.153 24TRP H 357 0.634 1.071 -0.172 24TRP CA 358 0.762 0.946 -0.054 24TRP HA 359 0.832 0.875 -0.097 24TRP CB 360 0.837 1.072 -0.013 24TRP HB1 361 0.899 1.051 0.073 24TRP HB2 362 0.898 1.105 -0.095 24TRP CG 363 0.740 1.180 0.021 24TRP CD1 364 0.700 1.279 -0.061 24TRP HD1 365 0.732 1.293 -0.163 24TRP NE1 366 0.610 1.360 0.007 24TRP HE1 367 0.566 1.439 -0.030 24TRP CE2 368 0.589 1.316 0.136 24TRP CZ2 369 0.511 1.360 0.243 24TRP HZ2 370 0.450 1.448 0.232 24TRP CH2 371 0.514 1.289 0.363 24TRP HH2 372 0.454 1.323 0.447 24TRP CZ3 373 0.594 1.175 0.376 24TRP HZ3 374 0.595 1.120 0.469 24TRP CE3 375 0.672 1.131 0.268 24TRP HE3 376 0.734 1.043 0.277 24TRP CD2 377 0.671 1.201 0.147 24TRP C 378 0.695 0.883 0.067 24TRP O 379 0.751 0.798 0.134 25LYP N 380 0.573 0.921 0.093 25LYP H 381 0.529 0.988 0.036 25LYP CA 382 0.500 0.862 0.206 25LYP HA 383 0.563 0.861 0.294 25LYP CB 384 0.375 0.944 0.232 25LYP HB1 385 0.379 1.035 0.174 25LYP HB2 386 0.288 0.887 0.204 25LYP CG 387 0.368 0.979 0.380 25LYP HG1 388 0.466 0.968 0.425 25LYP HG2 389 0.336 1.082 0.390 25LYP CD 390 0.269 0.887 0.451 25LYP HD1 391 0.204 0.946 0.515 25LYP HD2 392 0.209 0.835 0.378 25LYP CE 393 0.345 0.784 0.536 25LYP HE1 394 0.276 0.737 0.605 25LYP HE2 395 0.389 0.709 0.472 25LYP NZ 396 0.452 0.854 0.613 25LYP HZ1 397 0.430 0.955 0.620 25LYP HZ2 398 0.458 0.813 0.708 25LYP HZ3 399 0.543 0.841 0.564 25LYP C 400 0.463 0.719 0.168 25LYP O 401 0.448 0.633 0.252 26GLN N 402 0.449 0.694 0.041 26GLN H 403 0.462 0.765 -0.025 26GLN CA 404 0.414 0.558 -0.004 26GLN HA 405 0.328 0.523 0.049 26GLN CB 406 0.385 0.559 -0.154 26GLN HB1 407 0.473 0.591 -0.208 26GLN HB2 408 0.356 0.460 -0.185 26GLN CG 409 0.270 0.655 -0.180 26GLN HG1 410 0.192 0.638 -0.109 26GLN HG2 411 0.306 0.756 -0.169 26GLN CD 412 0.218 0.635 -0.322 26GLN OE1 413 0.145 0.717 -0.374 26GLN NE2 414 0.253 0.527 -0.387 26GLN HE21 415 0.220 0.513 -0.478 26GLN HE22 416 0.311 0.461 -0.345 26GLN C 417 0.534 0.467 0.022 26GLN O 418 0.536 0.391 0.116 27GLN N 419 0.634 0.476 -0.062 27GLN H 420 0.630 0.539 -0.137 27GLN CA 421 0.756 0.392 -0.043 27GLN HA 422 0.739 0.294 -0.084 27GLN CB 423 0.874 0.457 -0.115 27GLN HB1 424 0.886 0.558 -0.080 27GLN HB2 425 0.964 0.401 -0.095 27GLN CG 426 0.847 0.457 -0.265 27GLN HG1 427 0.822 0.357 -0.298 27GLN HG2 428 0.765 0.524 -0.287 27GLN CD 429 0.972 0.504 -0.340 27GLN OE1 430 1.082 0.498 -0.287 27GLN NE2 431 0.960 0.552 -0.461 27GLN HE21 432 1.040 0.583 -0.509 27GLN HE22 433 0.872 0.558 -0.503 27GLN C 434 0.786 0.379 0.106 27GLN O 435 0.829 0.276 0.153 28ASN N 436 0.765 0.483 0.182 28ASN H 437 0.730 0.566 0.143 28ASN CA 438 0.793 0.476 0.328 28ASN HA 439 0.894 0.440 0.343 28ASN CB 440 0.779 0.615 0.390 28ASN HB1 441 0.709 0.673 0.333 28ASN HB2 442 0.744 0.605 0.492 28ASN CG 443 0.915 0.684 0.389 28ASN OD1 444 1.018 0.619 0.380 28ASN ND2 445 0.921 0.814 0.399 28ASN HD21 446 1.008 0.859 0.398 28ASN HD22 447 0.838 0.866 0.406 28ASN C 448 0.695 0.380 0.394 28ASN O 449 0.730 0.270 0.431 29LEU N 450 0.571 0.419 0.410 29LEU H 451 0.544 0.509 0.379 29LEU CA 452 0.472 0.329 0.474 29LEU HA 453 0.486 0.329 0.581 29LEU CB 454 0.330 0.376 0.441 29LEU HB1 455 0.329 0.421 0.343 29LEU HB2 456 0.262 0.292 0.444 29LEU CG 457 0.286 0.480 0.545 29LEU HG 458 0.364 0.554 0.557 29LEU CD1 459 0.158 0.548 0.498 29LEU HD11 460 0.098 0.478 0.441 29LEU HD12 461 0.102 0.582 0.584 29LEU HD13 462 0.183 0.633 0.435 29LEU CD2 463 0.261 0.410 0.679 29LEU HD21 464 0.291 0.307 0.672 29LEU HD22 465 0.319 0.459 0.756 29LEU HD23 466 0.156 0.416 0.703 29LEU C 467 0.491 0.187 0.419 29LEU O 468 0.460 0.089 0.484 30LYP N 469 0.542 0.176 0.300 30LYP H 470 0.566 0.257 0.250 30LYP CA 471 0.564 0.043 0.238 30LYP HA 472 0.475 -0.017 0.245 30LYP CB 473 0.600 0.063 0.091 30LYP HB1 474 0.686 0.129 0.085 30LYP HB2 475 0.625 -0.032 0.046 30LYP CG 476 0.481 0.125 0.019 30LYP HG1 477 0.396 0.060 0.027 30LYP HG2 478 0.458 0.220 0.065 30LYP CD 479 0.513 0.147 -0.130 30LYP HD1 480 0.431 0.200 -0.177 30LYP HD2 481 0.603 0.206 -0.139 30LYP CE 482 0.533 0.013 -0.199 30LYP HE1 483 0.639 -0.010 -0.203 30LYP HE2 484 0.482 -0.064 -0.143 30LYP NZ 485 0.478 0.019 -0.337 30LYP HZ1 486 0.385 0.066 -0.335 30LYP HZ2 487 0.543 0.074 -0.398 30LYP HZ3 488 0.467 -0.077 -0.375 30LYP C 489 0.680 -0.029 0.308 30LYP O 490 0.659 -0.114 0.391 31LYP N 491 0.801 0.003 0.275 31LYP H 492 0.817 0.072 0.206 31LYP CA 493 0.915 -0.065 0.342 31LYP HA 494 0.920 -0.168 0.308 31LYP CB 495 1.046 0.005 0.310 31LYP HB1 496 1.036 0.111 0.329 31LYP HB2 497 1.125 -0.035 0.372 31LYP CG 498 1.080 -0.018 0.163 31LYP HG1 499 1.187 -0.025 0.151 31LYP HG2 500 1.034 -0.110 0.130 31LYP CD 501 1.026 0.099 0.081 31LYP HD1 502 0.938 0.068 0.027 31LYP HD2 503 1.000 0.180 0.147 31LYP CE 504 1.133 0.147 -0.018 31LYP HE1 505 1.109 0.246 -0.051 31LYP HE2 506 1.229 0.148 0.031 31LYP NZ 507 1.138 0.055 -0.136 31LYP HZ1 508 1.124 -0.043 -0.104 31LYP HZ2 509 1.063 0.081 -0.203 31LYP HZ3 510 1.231 0.064 -0.183 31LYP C 511 0.889 -0.065 0.492 31LYP O 512 0.940 -0.147 0.566 32GLU N 513 0.805 0.025 0.538 32GLU H 514 0.762 0.088 0.476 32GLU CA 515 0.772 0.026 0.683 32GLU HA 516 0.862 0.010 0.742 32GLU CB 517 0.707 0.159 0.725 32GLU HB1 518 0.625 0.181 0.657 32GLU HB2 519 0.668 0.149 0.825 32GLU CG 520 0.809 0.273 0.721 32GLU HG1 521 0.906 0.234 0.693 32GLU HG2 522 0.778 0.346 0.648 32GLU CD 523 0.818 0.340 0.859 32GLU OE1 524 0.802 0.270 0.957 32GLU OE2 525 0.842 0.459 0.863 32GLU C 526 0.674 -0.089 0.707 32GLU O 527 0.677 -0.156 0.808 33LYP N 528 0.587 -0.112 0.611 33LYP H 529 0.588 -0.056 0.531 33LYP CA 530 0.488 -0.222 0.623 33LYP HA 531 0.533 -0.305 0.674 33LYP CB 532 0.367 -0.175 0.702 33LYP HB1 533 0.277 -0.215 0.656 33LYP HB2 534 0.375 -0.209 0.804 33LYP CG 535 0.364 -0.024 0.697 33LYP HG1 536 0.462 0.012 0.725 33LYP HG2 537 0.339 0.008 0.598 33LYP CD 538 0.260 0.026 0.796 33LYP HD1 539 0.221 0.120 0.762 33LYP HD2 540 0.180 -0.046 0.803 33LYP CE 541 0.325 0.043 0.933 33LYP HE1 542 0.379 -0.046 0.959 33LYP HE2 543 0.393 0.127 0.931 33LYP NZ 544 0.218 0.068 1.034 33LYP HZ1 545 0.129 0.089 0.986 33LYP HZ2 546 0.207 -0.016 1.094 33LYP HZ3 547 0.245 0.149 1.093 33LYP C 548 0.438 -0.265 0.486 33LYP O 549 0.470 -0.205 0.385 34GLY N 550 0.357 -0.366 0.482 34GLY H 551 0.332 -0.411 0.564 34GLY CA 552 0.302 -0.412 0.352 34GLY HA1 553 0.226 -0.487 0.370 34GLY HA2 554 0.259 -0.328 0.300 34GLY C 555 0.413 -0.472 0.266 34GLY O 556 0.387 -0.535 0.166 35LEU N 557 0.537 -0.456 0.305 35LEU H 558 0.558 -0.406 0.387 35LEU CA 559 0.646 -0.515 0.223 35LEU HA 560 0.623 -0.501 0.120 35LEU CB 561 0.778 -0.446 0.254 35LEU HB1 562 0.846 -0.458 0.170 35LEU HB2 563 0.761 -0.341 0.272 35LEU CG 564 0.836 -0.509 0.378 35LEU HG 565 0.755 -0.560 0.428 35LEU CD1 566 0.944 -0.610 0.340 35LEU HD11 567 0.988 -0.583 0.245 35LEU HD12 568 1.021 -0.610 0.417 35LEU HD13 569 0.900 -0.708 0.332 35LEU CD2 570 0.894 -0.401 0.469 35LEU HD21 571 0.936 -0.322 0.408 35LEU HD22 572 0.816 -0.361 0.531 35LEU HD23 573 0.971 -0.443 0.531 35LEU C 574 0.655 -0.666 0.251 35LEU O 575 0.709 -0.741 0.173 36CPHE N 576 0.600 -0.711 0.362 36CPHE H 577 0.555 -0.650 0.423 36CPHE CA 578 0.603 -0.858 0.392 36CPHE HA 579 0.681 -0.904 0.334 36CPHE CB 580 0.631 -0.879 0.541 36CPHE HB1 581 0.651 -0.784 0.588 36CPHE HB2 582 0.545 -0.925 0.588 36CPHE CG 583 0.751 -0.969 0.559 36CPHE CD1 584 0.738 -1.108 0.546 36CPHE HD1 585 0.642 -1.152 0.522 36CPHE CE1 586 0.850 -1.190 0.564 36CPHE HE1 587 0.840 -1.297 0.554 36CPHE CZ 588 0.974 -1.133 0.595 36CPHE HZ 589 1.060 -1.196 0.610 36CPHE CE2 590 0.987 -0.994 0.609 36CPHE HE2 591 1.082 -0.951 0.633 36CPHE CD2 592 0.875 -0.913 0.590 36CPHE HD2 593 0.883 -0.806 0.600 36CPHE C 594 0.468 -0.920 0.357 36CPHE OC1 595 0.367 -0.854 0.376 36CPHE OC2 596 0.467 -1.034 0.313 2.45040 2.74550 2.02350