USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 317 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 319 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 322 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= -0.0541 X(o=-0.054,f=-0.029) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 332 SER OG : rot 84:sc= 1.31 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl -142:sc= 0 (180deg=-0.026) USER MOD Single : A 342 SER OG : rot 180:sc= 0 USER MOD Single : A 343 GLN : amide:sc=-0.00139 K(o=-0.0014,f=-0.64) USER MOD Single : A 344 GLN : amide:sc= 1.07 K(o=1.1,f=-0.0058) USER MOD Single : A 345 ASN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N PHE A 313 51.540 36.511 23.312 1.00 0.00 N ATOM 73 CA PHE A 313 51.067 37.828 23.808 1.00 0.00 C ATOM 74 C PHE A 313 51.505 38.976 22.876 1.00 0.00 C ATOM 75 O PHE A 313 50.766 39.911 22.610 1.00 0.00 O ATOM 76 CB PHE A 313 51.616 38.122 25.227 1.00 0.00 C ATOM 77 CG PHE A 313 50.814 39.117 26.062 1.00 0.00 C ATOM 78 CD1 PHE A 313 50.726 40.480 25.716 1.00 0.00 C ATOM 79 CD2 PHE A 313 50.150 38.667 27.232 1.00 0.00 C ATOM 80 CE1 PHE A 313 49.993 41.375 26.509 1.00 0.00 C ATOM 81 CE2 PHE A 313 49.427 39.572 28.035 1.00 0.00 C ATOM 82 CZ PHE A 313 49.339 40.926 27.669 1.00 0.00 C ATOM 0 HA PHE A 313 49.979 37.774 23.834 1.00 0.00 H new ATOM 0 HB2 PHE A 313 51.673 37.181 25.775 1.00 0.00 H new ATOM 0 HB3 PHE A 313 52.635 38.497 25.130 1.00 0.00 H new ATOM 0 HD1 PHE A 313 51.229 40.840 24.830 1.00 0.00 H new ATOM 0 HD2 PHE A 313 50.199 37.624 27.509 1.00 0.00 H new ATOM 0 HE1 PHE A 313 49.931 42.416 26.226 1.00 0.00 H new ATOM 0 HE2 PHE A 313 48.939 39.224 28.934 1.00 0.00 H new ATOM 0 HZ PHE A 313 48.772 41.617 28.275 1.00 0.00 H new ATOM 92 N GLY A 314 52.752 38.927 22.398 1.00 0.00 N ATOM 93 CA GLY A 314 53.299 39.924 21.465 1.00 0.00 C ATOM 94 C GLY A 314 53.886 41.187 22.074 1.00 0.00 C ATOM 95 O GLY A 314 54.674 41.851 21.405 1.00 0.00 O ATOM 0 H GLY A 314 53.415 38.193 22.647 1.00 0.00 H new ATOM 0 HA2 GLY A 314 54.075 39.442 20.870 1.00 0.00 H new ATOM 0 HA3 GLY A 314 52.505 40.216 20.777 1.00 0.00 H new ATOM 99 N ALA A 315 53.575 41.495 23.339 1.00 0.00 N ATOM 100 CA ALA A 315 54.163 42.626 24.076 1.00 0.00 C ATOM 101 C ALA A 315 55.575 42.317 24.595 1.00 0.00 C ATOM 102 O ALA A 315 56.398 43.213 24.739 1.00 0.00 O ATOM 103 CB ALA A 315 53.210 43.008 25.216 1.00 0.00 C ATOM 0 H ALA A 315 52.901 40.962 23.888 1.00 0.00 H new ATOM 0 HA ALA A 315 54.281 43.470 23.396 1.00 0.00 H new ATOM 0 HB1 ALA A 315 53.628 43.845 25.775 1.00 0.00 H new ATOM 0 HB2 ALA A 315 52.244 43.295 24.802 1.00 0.00 H new ATOM 0 HB3 ALA A 315 53.080 42.156 25.883 1.00 0.00 H new ATOM 109 N PHE A 316 55.862 41.034 24.841 1.00 0.00 N ATOM 110 CA PHE A 316 57.183 40.536 25.218 1.00 0.00 C ATOM 111 C PHE A 316 57.366 39.080 24.752 1.00 0.00 C ATOM 112 O PHE A 316 58.351 38.743 24.103 1.00 0.00 O ATOM 113 CB PHE A 316 57.333 40.660 26.748 1.00 0.00 C ATOM 114 CG PHE A 316 58.735 40.401 27.247 1.00 0.00 C ATOM 115 CD1 PHE A 316 59.746 41.351 27.001 1.00 0.00 C ATOM 116 CD2 PHE A 316 59.036 39.233 27.984 1.00 0.00 C ATOM 117 CE1 PHE A 316 61.049 41.132 27.491 1.00 0.00 C ATOM 118 CE2 PHE A 316 60.338 39.025 28.464 1.00 0.00 C ATOM 119 CZ PHE A 316 61.340 39.974 28.218 1.00 0.00 C ATOM 0 H PHE A 316 55.161 40.296 24.781 1.00 0.00 H new ATOM 0 HA PHE A 316 57.959 41.127 24.732 1.00 0.00 H new ATOM 0 HB2 PHE A 316 57.028 41.661 27.053 1.00 0.00 H new ATOM 0 HB3 PHE A 316 56.651 39.958 27.228 1.00 0.00 H new ATOM 0 HD1 PHE A 316 59.523 42.245 26.438 1.00 0.00 H new ATOM 0 HD2 PHE A 316 58.265 38.502 28.177 1.00 0.00 H new ATOM 0 HE1 PHE A 316 61.824 41.860 27.304 1.00 0.00 H new ATOM 0 HE2 PHE A 316 60.569 38.131 29.025 1.00 0.00 H new ATOM 0 HZ PHE A 316 62.340 39.810 28.591 1.00 0.00 H new ATOM 129 N SER A 317 56.345 38.241 24.970 1.00 0.00 N ATOM 130 CA SER A 317 56.319 36.793 24.726 1.00 0.00 C ATOM 131 C SER A 317 56.379 36.327 23.251 1.00 0.00 C ATOM 132 O SER A 317 56.014 35.201 22.952 1.00 0.00 O ATOM 133 CB SER A 317 55.072 36.200 25.408 1.00 0.00 C ATOM 134 OG SER A 317 54.781 36.869 26.616 1.00 0.00 O ATOM 0 H SER A 317 55.458 38.577 25.346 1.00 0.00 H new ATOM 0 HA SER A 317 57.251 36.422 25.152 1.00 0.00 H new ATOM 0 HB2 SER A 317 54.218 36.272 24.735 1.00 0.00 H new ATOM 0 HB3 SER A 317 55.233 35.140 25.606 1.00 0.00 H new ATOM 0 HG SER A 317 53.984 36.473 27.026 1.00 0.00 H new ATOM 140 N ILE A 318 56.776 37.215 22.327 1.00 0.00 N ATOM 141 CA ILE A 318 57.037 36.938 20.903 1.00 0.00 C ATOM 142 C ILE A 318 58.167 37.860 20.405 1.00 0.00 C ATOM 143 O ILE A 318 59.111 37.403 19.775 1.00 0.00 O ATOM 144 CB ILE A 318 55.792 37.161 20.003 1.00 0.00 C ATOM 145 CG1 ILE A 318 54.503 36.470 20.504 1.00 0.00 C ATOM 146 CG2 ILE A 318 56.112 36.704 18.566 1.00 0.00 C ATOM 147 CD1 ILE A 318 53.220 36.871 19.745 1.00 0.00 C ATOM 0 H ILE A 318 56.932 38.195 22.563 1.00 0.00 H new ATOM 0 HA ILE A 318 57.315 35.886 20.832 1.00 0.00 H new ATOM 0 HB ILE A 318 55.580 38.230 20.037 1.00 0.00 H new ATOM 0 HG12 ILE A 318 54.632 35.390 20.427 1.00 0.00 H new ATOM 0 HG13 ILE A 318 54.371 36.701 21.561 1.00 0.00 H new ATOM 0 HG21 ILE A 318 55.239 36.860 17.932 1.00 0.00 H new ATOM 0 HG22 ILE A 318 56.950 37.283 18.178 1.00 0.00 H new ATOM 0 HG23 ILE A 318 56.373 35.646 18.570 1.00 0.00 H new ATOM 0 HD11 ILE A 318 52.367 36.337 20.165 1.00 0.00 H new ATOM 0 HD12 ILE A 318 53.060 37.945 19.843 1.00 0.00 H new ATOM 0 HD13 ILE A 318 53.326 36.614 18.691 1.00 0.00 H new ATOM 159 N ASN A 319 58.052 39.157 20.709 1.00 0.00 N ATOM 160 CA ASN A 319 58.953 40.248 20.344 1.00 0.00 C ATOM 161 C ASN A 319 58.893 41.348 21.425 1.00 0.00 C ATOM 162 O ASN A 319 57.898 41.414 22.152 1.00 0.00 O ATOM 163 CB ASN A 319 58.497 40.833 18.982 1.00 0.00 C ATOM 164 CG ASN A 319 59.238 40.232 17.812 1.00 0.00 C ATOM 165 OD1 ASN A 319 60.448 40.229 17.765 1.00 0.00 O ATOM 166 ND2 ASN A 319 58.551 39.744 16.801 1.00 0.00 N ATOM 0 H ASN A 319 57.263 39.495 21.260 1.00 0.00 H new ATOM 0 HA ASN A 319 59.975 39.878 20.267 1.00 0.00 H new ATOM 0 HB2 ASN A 319 57.428 40.661 18.857 1.00 0.00 H new ATOM 0 HB3 ASN A 319 58.648 41.913 18.986 1.00 0.00 H new ATOM 0 HD21 ASN A 319 59.038 39.368 15.988 1.00 0.00 H new ATOM 0 HD22 ASN A 319 57.531 39.742 16.831 1.00 0.00 H new ATOM 173 N PRO A 320 59.896 42.244 21.508 1.00 0.00 N ATOM 174 CA PRO A 320 59.875 43.406 22.400 1.00 0.00 C ATOM 175 C PRO A 320 58.845 44.434 21.906 1.00 0.00 C ATOM 176 O PRO A 320 59.111 45.172 20.962 1.00 0.00 O ATOM 177 CB PRO A 320 61.306 43.941 22.386 1.00 0.00 C ATOM 178 CG PRO A 320 61.817 43.584 20.990 1.00 0.00 C ATOM 179 CD PRO A 320 61.121 42.248 20.701 1.00 0.00 C ATOM 0 HA PRO A 320 59.571 43.161 23.418 1.00 0.00 H new ATOM 0 HB2 PRO A 320 61.332 45.017 22.558 1.00 0.00 H new ATOM 0 HB3 PRO A 320 61.913 43.479 23.164 1.00 0.00 H new ATOM 0 HG2 PRO A 320 61.552 44.345 20.256 1.00 0.00 H new ATOM 0 HG3 PRO A 320 62.902 43.487 20.970 1.00 0.00 H new ATOM 0 HD2 PRO A 320 60.889 42.151 19.640 1.00 0.00 H new ATOM 0 HD3 PRO A 320 61.764 41.408 20.965 1.00 0.00 H new ATOM 187 N ALA A 321 57.648 44.441 22.493 1.00 0.00 N ATOM 188 CA ALA A 321 56.428 45.189 22.128 1.00 0.00 C ATOM 189 C ALA A 321 55.869 44.974 20.699 1.00 0.00 C ATOM 190 O ALA A 321 54.658 45.040 20.507 1.00 0.00 O ATOM 191 CB ALA A 321 56.625 46.675 22.461 1.00 0.00 C ATOM 0 H ALA A 321 57.484 43.867 23.320 1.00 0.00 H new ATOM 0 HA ALA A 321 55.635 44.758 22.740 1.00 0.00 H new ATOM 0 HB1 ALA A 321 55.726 47.230 22.193 1.00 0.00 H new ATOM 0 HB2 ALA A 321 56.815 46.787 23.528 1.00 0.00 H new ATOM 0 HB3 ALA A 321 57.473 47.065 21.898 1.00 0.00 H new ATOM 197 N MET A 322 56.723 44.692 19.711 1.00 0.00 N ATOM 198 CA MET A 322 56.454 44.826 18.274 1.00 0.00 C ATOM 199 C MET A 322 55.179 44.115 17.794 1.00 0.00 C ATOM 200 O MET A 322 54.466 44.645 16.944 1.00 0.00 O ATOM 201 CB MET A 322 57.678 44.300 17.491 1.00 0.00 C ATOM 202 CG MET A 322 57.812 44.934 16.107 1.00 0.00 C ATOM 203 SD MET A 322 58.467 46.622 16.109 1.00 0.00 S ATOM 204 CE MET A 322 60.256 46.286 16.085 1.00 0.00 C ATOM 0 H MET A 322 57.665 44.348 19.899 1.00 0.00 H new ATOM 0 HA MET A 322 56.281 45.885 18.085 1.00 0.00 H new ATOM 0 HB2 MET A 322 58.583 44.497 18.065 1.00 0.00 H new ATOM 0 HB3 MET A 322 57.598 43.218 17.384 1.00 0.00 H new ATOM 0 HG2 MET A 322 58.462 44.307 15.496 1.00 0.00 H new ATOM 0 HG3 MET A 322 56.833 44.939 15.628 1.00 0.00 H new ATOM 0 HE1 MET A 322 60.803 47.229 16.084 1.00 0.00 H new ATOM 0 HE2 MET A 322 60.530 45.709 16.968 1.00 0.00 H new ATOM 0 HE3 MET A 322 60.508 45.719 15.189 1.00 0.00 H new ATOM 214 N MET A 323 54.869 42.921 18.315 1.00 0.00 N ATOM 215 CA MET A 323 53.714 42.139 17.844 1.00 0.00 C ATOM 216 C MET A 323 52.389 42.597 18.466 1.00 0.00 C ATOM 217 O MET A 323 51.405 42.747 17.743 1.00 0.00 O ATOM 218 CB MET A 323 53.961 40.626 18.057 1.00 0.00 C ATOM 219 CG MET A 323 54.050 39.889 16.720 1.00 0.00 C ATOM 220 SD MET A 323 52.495 39.892 15.799 1.00 0.00 S ATOM 221 CE MET A 323 53.063 39.256 14.199 1.00 0.00 C ATOM 0 H MET A 323 55.400 42.474 19.062 1.00 0.00 H new ATOM 0 HA MET A 323 53.615 42.322 16.774 1.00 0.00 H new ATOM 0 HB2 MET A 323 54.884 40.481 18.618 1.00 0.00 H new ATOM 0 HB3 MET A 323 53.154 40.203 18.656 1.00 0.00 H new ATOM 0 HG2 MET A 323 54.827 40.350 16.110 1.00 0.00 H new ATOM 0 HG3 MET A 323 54.356 38.858 16.900 1.00 0.00 H new ATOM 0 HE1 MET A 323 52.220 39.196 13.511 1.00 0.00 H new ATOM 0 HE2 MET A 323 53.819 39.926 13.789 1.00 0.00 H new ATOM 0 HE3 MET A 323 53.493 38.263 14.334 1.00 0.00 H new ATOM 231 N ALA A 324 52.367 42.904 19.769 1.00 0.00 N ATOM 232 CA ALA A 324 51.173 43.471 20.402 1.00 0.00 C ATOM 233 C ALA A 324 50.894 44.878 19.868 1.00 0.00 C ATOM 234 O ALA A 324 49.753 45.194 19.587 1.00 0.00 O ATOM 235 CB ALA A 324 51.322 43.476 21.921 1.00 0.00 C ATOM 0 H ALA A 324 53.157 42.770 20.400 1.00 0.00 H new ATOM 0 HA ALA A 324 50.318 42.844 20.151 1.00 0.00 H new ATOM 0 HB1 ALA A 324 50.426 43.901 22.373 1.00 0.00 H new ATOM 0 HB2 ALA A 324 51.459 42.455 22.277 1.00 0.00 H new ATOM 0 HB3 ALA A 324 52.188 44.076 22.200 1.00 0.00 H new ATOM 241 N ALA A 325 51.945 45.686 19.659 1.00 0.00 N ATOM 242 CA ALA A 325 51.805 47.003 19.033 1.00 0.00 C ATOM 243 C ALA A 325 51.256 46.889 17.595 1.00 0.00 C ATOM 244 O ALA A 325 50.276 47.545 17.287 1.00 0.00 O ATOM 245 CB ALA A 325 53.158 47.718 19.102 1.00 0.00 C ATOM 0 H ALA A 325 52.902 45.446 19.916 1.00 0.00 H new ATOM 0 HA ALA A 325 51.071 47.599 19.574 1.00 0.00 H new ATOM 0 HB1 ALA A 325 53.074 48.702 18.640 1.00 0.00 H new ATOM 0 HB2 ALA A 325 53.457 47.831 20.144 1.00 0.00 H new ATOM 0 HB3 ALA A 325 53.907 47.131 18.571 1.00 0.00 H new ATOM 251 N ALA A 326 51.819 46.015 16.753 1.00 0.00 N ATOM 252 CA ALA A 326 51.350 45.840 15.374 1.00 0.00 C ATOM 253 C ALA A 326 49.898 45.336 15.258 1.00 0.00 C ATOM 254 O ALA A 326 49.183 45.747 14.346 1.00 0.00 O ATOM 255 CB ALA A 326 52.323 44.914 14.639 1.00 0.00 C ATOM 0 H ALA A 326 52.604 45.415 17.005 1.00 0.00 H new ATOM 0 HA ALA A 326 51.334 46.825 14.908 1.00 0.00 H new ATOM 0 HB1 ALA A 326 51.987 44.775 13.612 1.00 0.00 H new ATOM 0 HB2 ALA A 326 53.318 45.359 14.638 1.00 0.00 H new ATOM 0 HB3 ALA A 326 52.358 43.948 15.144 1.00 0.00 H new ATOM 261 N GLN A 327 49.441 44.478 16.182 1.00 0.00 N ATOM 262 CA GLN A 327 48.050 44.032 16.236 1.00 0.00 C ATOM 263 C GLN A 327 47.116 45.099 16.832 1.00 0.00 C ATOM 264 O GLN A 327 46.084 45.428 16.241 1.00 0.00 O ATOM 265 CB GLN A 327 47.960 42.714 17.024 1.00 0.00 C ATOM 266 CG GLN A 327 48.492 41.500 16.239 1.00 0.00 C ATOM 267 CD GLN A 327 47.544 41.074 15.120 1.00 0.00 C ATOM 268 OE1 GLN A 327 46.593 40.345 15.328 1.00 0.00 O ATOM 269 NE2 GLN A 327 47.728 41.535 13.903 1.00 0.00 N ATOM 0 H GLN A 327 50.030 44.076 16.911 1.00 0.00 H new ATOM 0 HA GLN A 327 47.711 43.864 15.214 1.00 0.00 H new ATOM 0 HB2 GLN A 327 48.523 42.814 17.952 1.00 0.00 H new ATOM 0 HB3 GLN A 327 46.921 42.533 17.300 1.00 0.00 H new ATOM 0 HG2 GLN A 327 49.466 41.743 15.814 1.00 0.00 H new ATOM 0 HG3 GLN A 327 48.642 40.665 16.923 1.00 0.00 H new ATOM 0 HE21 GLN A 327 48.519 42.148 13.704 1.00 0.00 H new ATOM 0 HE22 GLN A 327 47.080 41.280 13.158 1.00 0.00 H new ATOM 278 N ALA A 328 47.465 45.686 17.976 1.00 0.00 N ATOM 279 CA ALA A 328 46.612 46.632 18.680 1.00 0.00 C ATOM 280 C ALA A 328 46.552 48.029 18.034 1.00 0.00 C ATOM 281 O ALA A 328 45.586 48.750 18.257 1.00 0.00 O ATOM 282 CB ALA A 328 47.031 46.696 20.159 1.00 0.00 C ATOM 0 H ALA A 328 48.356 45.514 18.441 1.00 0.00 H new ATOM 0 HA ALA A 328 45.590 46.260 18.607 1.00 0.00 H new ATOM 0 HB1 ALA A 328 46.393 47.404 20.688 1.00 0.00 H new ATOM 0 HB2 ALA A 328 46.928 45.709 20.609 1.00 0.00 H new ATOM 0 HB3 ALA A 328 48.069 47.020 20.229 1.00 0.00 H new ATOM 288 N ALA A 329 47.538 48.404 17.202 1.00 0.00 N ATOM 289 CA ALA A 329 47.608 49.700 16.524 1.00 0.00 C ATOM 290 C ALA A 329 46.315 50.072 15.786 1.00 0.00 C ATOM 291 O ALA A 329 45.779 51.161 15.970 1.00 0.00 O ATOM 292 CB ALA A 329 48.782 49.687 15.537 1.00 0.00 C ATOM 0 H ALA A 329 48.326 47.796 16.980 1.00 0.00 H new ATOM 0 HA ALA A 329 47.753 50.458 17.294 1.00 0.00 H new ATOM 0 HB1 ALA A 329 48.840 50.649 15.028 1.00 0.00 H new ATOM 0 HB2 ALA A 329 49.711 49.506 16.078 1.00 0.00 H new ATOM 0 HB3 ALA A 329 48.631 48.897 14.802 1.00 0.00 H new ATOM 298 N LEU A 330 45.787 49.141 14.970 1.00 0.00 N ATOM 299 CA LEU A 330 44.533 49.362 14.229 1.00 0.00 C ATOM 300 C LEU A 330 43.326 48.868 15.032 1.00 0.00 C ATOM 301 O LEU A 330 42.278 49.521 15.034 1.00 0.00 O ATOM 302 CB LEU A 330 44.603 48.716 12.832 1.00 0.00 C ATOM 303 CG LEU A 330 45.899 49.029 12.058 1.00 0.00 C ATOM 304 CD1 LEU A 330 46.846 47.826 12.090 1.00 0.00 C ATOM 305 CD2 LEU A 330 45.611 49.355 10.592 1.00 0.00 C ATOM 0 H LEU A 330 46.211 48.228 14.808 1.00 0.00 H new ATOM 0 HA LEU A 330 44.402 50.434 14.084 1.00 0.00 H new ATOM 0 HB2 LEU A 330 44.508 47.635 12.938 1.00 0.00 H new ATOM 0 HB3 LEU A 330 43.750 49.055 12.244 1.00 0.00 H new ATOM 0 HG LEU A 330 46.356 49.892 12.543 1.00 0.00 H new ATOM 0 HD11 LEU A 330 47.756 48.064 11.539 1.00 0.00 H new ATOM 0 HD12 LEU A 330 47.099 47.590 13.124 1.00 0.00 H new ATOM 0 HD13 LEU A 330 46.358 46.966 11.630 1.00 0.00 H new ATOM 0 HD21 LEU A 330 46.547 49.571 10.077 1.00 0.00 H new ATOM 0 HD22 LEU A 330 45.124 48.502 10.119 1.00 0.00 H new ATOM 0 HD23 LEU A 330 44.956 50.225 10.534 1.00 0.00 H new ATOM 317 N GLN A 331 43.488 47.770 15.780 1.00 0.00 N ATOM 318 CA GLN A 331 42.401 47.185 16.581 1.00 0.00 C ATOM 319 C GLN A 331 41.900 48.136 17.673 1.00 0.00 C ATOM 320 O GLN A 331 40.712 48.117 17.970 1.00 0.00 O ATOM 321 CB GLN A 331 42.860 45.829 17.125 1.00 0.00 C ATOM 322 CG GLN A 331 41.691 44.967 17.653 1.00 0.00 C ATOM 323 CD GLN A 331 41.819 44.672 19.140 1.00 0.00 C ATOM 324 OE1 GLN A 331 41.316 45.385 19.980 1.00 0.00 O ATOM 325 NE2 GLN A 331 42.528 43.636 19.525 1.00 0.00 N ATOM 0 H GLN A 331 44.370 47.263 15.848 1.00 0.00 H new ATOM 0 HA GLN A 331 41.533 47.023 15.942 1.00 0.00 H new ATOM 0 HB2 GLN A 331 43.380 45.284 16.337 1.00 0.00 H new ATOM 0 HB3 GLN A 331 43.578 45.990 17.929 1.00 0.00 H new ATOM 0 HG2 GLN A 331 40.749 45.483 17.467 1.00 0.00 H new ATOM 0 HG3 GLN A 331 41.656 44.028 17.100 1.00 0.00 H new ATOM 0 HE21 GLN A 331 42.958 43.026 18.830 1.00 0.00 H new ATOM 0 HE22 GLN A 331 42.649 43.441 20.519 1.00 0.00 H new ATOM 334 N SER A 332 42.736 49.039 18.197 1.00 0.00 N ATOM 335 CA SER A 332 42.295 50.101 19.130 1.00 0.00 C ATOM 336 C SER A 332 41.224 51.020 18.526 1.00 0.00 C ATOM 337 O SER A 332 40.309 51.436 19.225 1.00 0.00 O ATOM 338 CB SER A 332 43.490 50.963 19.562 1.00 0.00 C ATOM 339 OG SER A 332 44.472 50.194 20.218 1.00 0.00 O ATOM 0 H SER A 332 43.735 49.061 17.992 1.00 0.00 H new ATOM 0 HA SER A 332 41.858 49.589 19.987 1.00 0.00 H new ATOM 0 HB2 SER A 332 43.928 51.444 18.687 1.00 0.00 H new ATOM 0 HB3 SER A 332 43.146 51.757 20.224 1.00 0.00 H new ATOM 0 HG SER A 332 45.057 49.775 19.553 1.00 0.00 H new ATOM 345 N SER A 333 41.307 51.303 17.218 1.00 0.00 N ATOM 346 CA SER A 333 40.305 52.133 16.512 1.00 0.00 C ATOM 347 C SER A 333 38.972 51.388 16.342 1.00 0.00 C ATOM 348 O SER A 333 37.905 51.959 16.554 1.00 0.00 O ATOM 349 CB SER A 333 40.878 52.544 15.152 1.00 0.00 C ATOM 350 OG SER A 333 40.067 53.533 14.557 1.00 0.00 O ATOM 0 H SER A 333 42.062 50.969 16.619 1.00 0.00 H new ATOM 0 HA SER A 333 40.095 53.021 17.108 1.00 0.00 H new ATOM 0 HB2 SER A 333 41.892 52.923 15.277 1.00 0.00 H new ATOM 0 HB3 SER A 333 40.941 51.674 14.498 1.00 0.00 H new ATOM 0 HG SER A 333 40.445 53.788 13.690 1.00 0.00 H new ATOM 356 N TRP A 334 39.026 50.091 16.059 1.00 0.00 N ATOM 357 CA TRP A 334 37.833 49.235 16.008 1.00 0.00 C ATOM 358 C TRP A 334 37.241 49.013 17.409 1.00 0.00 C ATOM 359 O TRP A 334 36.022 49.075 17.577 1.00 0.00 O ATOM 360 CB TRP A 334 38.205 47.921 15.293 1.00 0.00 C ATOM 361 CG TRP A 334 38.858 48.072 13.950 1.00 0.00 C ATOM 362 CD1 TRP A 334 38.595 49.062 13.052 1.00 0.00 C ATOM 363 CD2 TRP A 334 39.911 47.255 13.326 1.00 0.00 C ATOM 364 NE1 TRP A 334 39.418 48.920 11.955 1.00 0.00 N ATOM 365 CE2 TRP A 334 40.256 47.836 12.070 1.00 0.00 C ATOM 366 CE3 TRP A 334 40.600 46.079 13.690 1.00 0.00 C ATOM 367 CZ2 TRP A 334 41.249 47.311 11.238 1.00 0.00 C ATOM 368 CZ3 TRP A 334 41.604 45.534 12.869 1.00 0.00 C ATOM 369 CH2 TRP A 334 41.938 46.145 11.643 1.00 0.00 C ATOM 0 H TRP A 334 39.896 49.598 15.858 1.00 0.00 H new ATOM 0 HA TRP A 334 37.043 49.725 15.438 1.00 0.00 H new ATOM 0 HB2 TRP A 334 38.874 47.354 15.940 1.00 0.00 H new ATOM 0 HB3 TRP A 334 37.300 47.326 15.171 1.00 0.00 H new ATOM 0 HD1 TRP A 334 37.856 49.839 13.180 1.00 0.00 H new ATOM 0 HE1 TRP A 334 39.407 49.547 11.151 1.00 0.00 H new ATOM 0 HE3 TRP A 334 40.351 45.587 14.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 334 41.486 47.789 10.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 334 42.123 44.640 13.181 1.00 0.00 H new ATOM 0 HH2 TRP A 334 42.713 45.726 11.019 1.00 0.00 H new ATOM 380 N GLY A 335 38.087 48.850 18.423 1.00 0.00 N ATOM 381 CA GLY A 335 37.725 48.718 19.834 1.00 0.00 C ATOM 382 C GLY A 335 37.062 49.964 20.420 1.00 0.00 C ATOM 383 O GLY A 335 36.116 49.819 21.184 1.00 0.00 O ATOM 0 H GLY A 335 39.095 48.804 18.276 1.00 0.00 H new ATOM 0 HA2 GLY A 335 37.049 47.870 19.948 1.00 0.00 H new ATOM 0 HA3 GLY A 335 38.622 48.490 20.410 1.00 0.00 H new ATOM 387 N MET A 336 37.463 51.177 20.000 1.00 0.00 N ATOM 388 CA MET A 336 36.779 52.425 20.386 1.00 0.00 C ATOM 389 C MET A 336 35.277 52.393 20.065 1.00 0.00 C ATOM 390 O MET A 336 34.463 52.797 20.883 1.00 0.00 O ATOM 391 CB MET A 336 37.408 53.621 19.654 1.00 0.00 C ATOM 392 CG MET A 336 38.674 54.150 20.322 1.00 0.00 C ATOM 393 SD MET A 336 38.366 55.097 21.833 1.00 0.00 S ATOM 394 CE MET A 336 39.949 55.970 21.972 1.00 0.00 C ATOM 0 H MET A 336 38.266 51.320 19.387 1.00 0.00 H new ATOM 0 HA MET A 336 36.898 52.526 21.465 1.00 0.00 H new ATOM 0 HB2 MET A 336 37.643 53.327 18.631 1.00 0.00 H new ATOM 0 HB3 MET A 336 36.675 54.426 19.594 1.00 0.00 H new ATOM 0 HG2 MET A 336 39.326 53.309 20.559 1.00 0.00 H new ATOM 0 HG3 MET A 336 39.211 54.780 19.613 1.00 0.00 H new ATOM 0 HE1 MET A 336 39.937 56.607 22.857 1.00 0.00 H new ATOM 0 HE2 MET A 336 40.758 55.245 22.058 1.00 0.00 H new ATOM 0 HE3 MET A 336 40.105 56.584 21.085 1.00 0.00 H new ATOM 404 N MET A 337 34.888 51.876 18.892 1.00 0.00 N ATOM 405 CA MET A 337 33.476 51.743 18.529 1.00 0.00 C ATOM 406 C MET A 337 32.846 50.470 19.120 1.00 0.00 C ATOM 407 O MET A 337 31.729 50.508 19.627 1.00 0.00 O ATOM 408 CB MET A 337 33.287 51.829 17.011 1.00 0.00 C ATOM 409 CG MET A 337 33.907 53.113 16.440 1.00 0.00 C ATOM 410 SD MET A 337 33.031 53.819 15.012 1.00 0.00 S ATOM 411 CE MET A 337 31.678 54.655 15.888 1.00 0.00 C ATOM 0 H MET A 337 35.536 51.543 18.178 1.00 0.00 H new ATOM 0 HA MET A 337 32.943 52.584 18.972 1.00 0.00 H new ATOM 0 HB2 MET A 337 33.744 50.961 16.536 1.00 0.00 H new ATOM 0 HB3 MET A 337 32.224 51.800 16.773 1.00 0.00 H new ATOM 0 HG2 MET A 337 33.946 53.863 17.230 1.00 0.00 H new ATOM 0 HG3 MET A 337 34.936 52.903 16.149 1.00 0.00 H new ATOM 0 HE1 MET A 337 31.029 55.151 15.166 1.00 0.00 H new ATOM 0 HE2 MET A 337 31.101 53.921 16.451 1.00 0.00 H new ATOM 0 HE3 MET A 337 32.091 55.396 16.573 1.00 0.00 H new ATOM 421 N GLY A 338 33.592 49.357 19.105 1.00 0.00 N ATOM 422 CA GLY A 338 33.141 48.064 19.615 1.00 0.00 C ATOM 423 C GLY A 338 32.820 48.070 21.117 1.00 0.00 C ATOM 424 O GLY A 338 31.801 47.539 21.518 1.00 0.00 O ATOM 0 H GLY A 338 34.541 49.334 18.731 1.00 0.00 H new ATOM 0 HA2 GLY A 338 32.252 47.756 19.064 1.00 0.00 H new ATOM 0 HA3 GLY A 338 33.911 47.318 19.420 1.00 0.00 H new ATOM 428 N MET A 339 33.627 48.739 21.949 1.00 0.00 N ATOM 429 CA MET A 339 33.366 48.846 23.391 1.00 0.00 C ATOM 430 C MET A 339 32.141 49.697 23.717 1.00 0.00 C ATOM 431 O MET A 339 31.486 49.449 24.719 1.00 0.00 O ATOM 432 CB MET A 339 34.592 49.385 24.139 1.00 0.00 C ATOM 433 CG MET A 339 35.730 48.361 24.203 1.00 0.00 C ATOM 434 SD MET A 339 36.769 48.493 25.698 1.00 0.00 S ATOM 435 CE MET A 339 35.644 47.755 26.917 1.00 0.00 C ATOM 0 H MET A 339 34.474 49.219 21.645 1.00 0.00 H new ATOM 0 HA MET A 339 33.154 47.832 23.731 1.00 0.00 H new ATOM 0 HB2 MET A 339 34.947 50.290 23.645 1.00 0.00 H new ATOM 0 HB3 MET A 339 34.302 49.667 25.151 1.00 0.00 H new ATOM 0 HG2 MET A 339 35.305 47.358 24.156 1.00 0.00 H new ATOM 0 HG3 MET A 339 36.362 48.481 23.323 1.00 0.00 H new ATOM 0 HE1 MET A 339 35.727 48.293 27.861 1.00 0.00 H new ATOM 0 HE2 MET A 339 34.619 47.819 26.551 1.00 0.00 H new ATOM 0 HE3 MET A 339 35.910 46.709 27.071 1.00 0.00 H new ATOM 445 N LEU A 340 31.809 50.696 22.889 1.00 0.00 N ATOM 446 CA LEU A 340 30.602 51.508 23.074 1.00 0.00 C ATOM 447 C LEU A 340 29.347 50.746 22.614 1.00 0.00 C ATOM 448 O LEU A 340 28.351 50.702 23.340 1.00 0.00 O ATOM 449 CB LEU A 340 30.772 52.854 22.356 1.00 0.00 C ATOM 450 CG LEU A 340 31.928 53.725 22.898 1.00 0.00 C ATOM 451 CD1 LEU A 340 32.096 54.963 22.029 1.00 0.00 C ATOM 452 CD2 LEU A 340 31.698 54.172 24.344 1.00 0.00 C ATOM 0 H LEU A 340 32.366 50.962 22.077 1.00 0.00 H new ATOM 0 HA LEU A 340 30.462 51.713 24.135 1.00 0.00 H new ATOM 0 HB2 LEU A 340 30.940 52.667 21.295 1.00 0.00 H new ATOM 0 HB3 LEU A 340 29.841 53.415 22.437 1.00 0.00 H new ATOM 0 HG LEU A 340 32.826 53.107 22.872 1.00 0.00 H new ATOM 0 HD11 LEU A 340 32.912 55.572 22.417 1.00 0.00 H new ATOM 0 HD12 LEU A 340 32.323 54.662 21.006 1.00 0.00 H new ATOM 0 HD13 LEU A 340 31.173 55.543 22.040 1.00 0.00 H new ATOM 0 HD21 LEU A 340 32.540 54.781 24.675 1.00 0.00 H new ATOM 0 HD22 LEU A 340 30.781 54.758 24.402 1.00 0.00 H new ATOM 0 HD23 LEU A 340 31.609 53.296 24.986 1.00 0.00 H new ATOM 464 N ALA A 341 29.408 50.087 21.457 1.00 0.00 N ATOM 465 CA ALA A 341 28.323 49.255 20.955 1.00 0.00 C ATOM 466 C ALA A 341 28.045 48.067 21.895 1.00 0.00 C ATOM 467 O ALA A 341 26.917 47.866 22.350 1.00 0.00 O ATOM 468 CB ALA A 341 28.663 48.808 19.529 1.00 0.00 C ATOM 0 H ALA A 341 30.219 50.118 20.840 1.00 0.00 H new ATOM 0 HA ALA A 341 27.399 49.833 20.926 1.00 0.00 H new ATOM 0 HB1 ALA A 341 27.858 48.184 19.142 1.00 0.00 H new ATOM 0 HB2 ALA A 341 28.782 49.684 18.892 1.00 0.00 H new ATOM 0 HB3 ALA A 341 29.592 48.238 19.538 1.00 0.00 H new ATOM 474 N SER A 342 29.075 47.310 22.292 1.00 0.00 N ATOM 475 CA SER A 342 28.917 46.112 23.141 1.00 0.00 C ATOM 476 C SER A 342 28.747 46.418 24.635 1.00 0.00 C ATOM 477 O SER A 342 28.669 45.480 25.436 1.00 0.00 O ATOM 478 CB SER A 342 30.052 45.121 22.895 1.00 0.00 C ATOM 479 OG SER A 342 30.113 44.804 21.511 1.00 0.00 O ATOM 0 H SER A 342 30.043 47.506 22.037 1.00 0.00 H new ATOM 0 HA SER A 342 27.976 45.652 22.839 1.00 0.00 H new ATOM 0 HB2 SER A 342 31.000 45.548 23.223 1.00 0.00 H new ATOM 0 HB3 SER A 342 29.891 44.215 23.480 1.00 0.00 H new ATOM 0 HG SER A 342 30.843 44.169 21.353 1.00 0.00 H new ATOM 485 N GLN A 343 28.643 47.684 25.048 1.00 0.00 N ATOM 486 CA GLN A 343 28.262 48.072 26.414 1.00 0.00 C ATOM 487 C GLN A 343 26.733 48.094 26.614 1.00 0.00 C ATOM 488 O GLN A 343 26.238 47.566 27.612 1.00 0.00 O ATOM 489 CB GLN A 343 28.878 49.436 26.764 1.00 0.00 C ATOM 490 CG GLN A 343 30.202 49.295 27.535 1.00 0.00 C ATOM 491 CD GLN A 343 30.030 48.931 29.002 1.00 0.00 C ATOM 492 OE1 GLN A 343 28.943 48.879 29.558 1.00 0.00 O ATOM 493 NE2 GLN A 343 31.104 48.671 29.714 1.00 0.00 N ATOM 0 H GLN A 343 28.823 48.481 24.437 1.00 0.00 H new ATOM 0 HA GLN A 343 28.655 47.315 27.092 1.00 0.00 H new ATOM 0 HB2 GLN A 343 29.051 50.000 25.848 1.00 0.00 H new ATOM 0 HB3 GLN A 343 28.170 50.010 27.363 1.00 0.00 H new ATOM 0 HG2 GLN A 343 30.812 48.532 27.051 1.00 0.00 H new ATOM 0 HG3 GLN A 343 30.752 50.234 27.467 1.00 0.00 H new ATOM 0 HE21 GLN A 343 32.026 48.706 29.278 1.00 0.00 H new ATOM 0 HE22 GLN A 343 31.016 48.434 30.702 1.00 0.00 H new ATOM 502 N GLN A 344 25.980 48.706 25.694 1.00 0.00 N ATOM 503 CA GLN A 344 24.521 48.909 25.835 1.00 0.00 C ATOM 504 C GLN A 344 23.702 48.584 24.567 1.00 0.00 C ATOM 505 O GLN A 344 22.483 48.607 24.624 1.00 0.00 O ATOM 506 CB GLN A 344 24.238 50.345 26.321 1.00 0.00 C ATOM 507 CG GLN A 344 24.698 50.639 27.761 1.00 0.00 C ATOM 508 CD GLN A 344 23.862 49.911 28.819 1.00 0.00 C ATOM 509 OE1 GLN A 344 22.876 50.420 29.320 1.00 0.00 O ATOM 510 NE2 GLN A 344 24.221 48.707 29.205 1.00 0.00 N ATOM 0 H GLN A 344 26.360 49.079 24.824 1.00 0.00 H new ATOM 0 HA GLN A 344 24.184 48.187 26.579 1.00 0.00 H new ATOM 0 HB2 GLN A 344 24.730 51.046 25.647 1.00 0.00 H new ATOM 0 HB3 GLN A 344 23.167 50.533 26.251 1.00 0.00 H new ATOM 0 HG2 GLN A 344 25.743 50.348 27.869 1.00 0.00 H new ATOM 0 HG3 GLN A 344 24.646 51.713 27.941 1.00 0.00 H new ATOM 0 HE21 GLN A 344 25.044 48.265 28.796 1.00 0.00 H new ATOM 0 HE22 GLN A 344 23.676 48.215 29.913 1.00 0.00 H new ATOM 519 N ASN A 345 24.345 48.243 23.449 1.00 0.00 N ATOM 520 CA ASN A 345 23.686 47.857 22.199 1.00 0.00 C ATOM 521 C ASN A 345 23.860 46.370 21.844 1.00 0.00 C ATOM 522 O ASN A 345 22.974 45.798 21.213 1.00 0.00 O ATOM 523 CB ASN A 345 24.162 48.787 21.056 1.00 0.00 C ATOM 524 CG ASN A 345 23.112 49.774 20.601 1.00 0.00 C ATOM 525 OD1 ASN A 345 23.286 50.973 20.642 1.00 0.00 O ATOM 526 ND2 ASN A 345 21.968 49.302 20.154 1.00 0.00 N ATOM 0 H ASN A 345 25.363 48.227 23.386 1.00 0.00 H new ATOM 0 HA ASN A 345 22.613 47.983 22.341 1.00 0.00 H new ATOM 0 HB2 ASN A 345 25.044 49.335 21.388 1.00 0.00 H new ATOM 0 HB3 ASN A 345 24.467 48.177 20.206 1.00 0.00 H new ATOM 0 HD21 ASN A 345 21.237 49.943 19.846 1.00 0.00 H new ATOM 0 HD22 ASN A 345 21.812 48.295 20.116 1.00 0.00 H new