USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 344 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 17 LYS NZ :NH3+ -132:sc= -11.8! (180deg=-17.3!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.656! USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.303 USER MOD Single : A 46 ASN : amide:sc= -3.12 X(o=-3.1,f=-3.6!) USER MOD Single : A 48 SER OG : rot -90:sc= 0.00104 USER MOD Single : A 50 CYS SG : rot 180:sc= -2.11! USER MOD Single : A 51 SER OG : rot 180:sc= -0.759 USER MOD Single : A 58 LYS NZ :NH3+ -133:sc= -0.218 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.233 -1.824 -1.759 1.00 0.00 N ATOM 195 CA ARG A 12 -0.900 -2.308 -2.156 1.00 0.00 C ATOM 196 C ARG A 12 0.165 -1.233 -1.914 1.00 0.00 C ATOM 197 O ARG A 12 0.429 -0.394 -2.775 1.00 0.00 O ATOM 198 CB ARG A 12 -0.875 -2.742 -3.634 1.00 0.00 C ATOM 199 CG ARG A 12 -2.234 -3.112 -4.230 1.00 0.00 C ATOM 200 CD ARG A 12 -2.675 -4.509 -3.829 1.00 0.00 C ATOM 201 NE ARG A 12 -3.409 -5.178 -4.901 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.801 -6.450 -4.847 1.00 0.00 C ATOM 203 NH1 ARG A 12 -3.553 -7.182 -3.769 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.444 -6.990 -5.874 1.00 0.00 N ATOM 0 HA ARG A 12 -0.675 -3.177 -1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.445 -1.934 -4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.208 -3.599 -3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.981 -2.389 -3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.182 -3.047 -5.317 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.801 -5.103 -3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.304 -4.450 -2.941 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.634 -4.640 -5.738 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.060 -6.771 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.855 -8.155 -3.733 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.638 -6.431 -6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.744 -7.964 -5.833 1.00 0.00 H new ATOM 218 N ILE A 13 0.736 -1.247 -0.711 1.00 0.00 N ATOM 219 CA ILE A 13 1.737 -0.264 -0.307 1.00 0.00 C ATOM 220 C ILE A 13 1.189 1.163 -0.388 1.00 0.00 C ATOM 221 O ILE A 13 0.882 1.659 -1.468 1.00 0.00 O ATOM 222 CB ILE A 13 3.015 -0.305 -1.159 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.460 -1.723 -1.491 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.133 0.428 -0.427 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.811 -2.557 -0.282 1.00 0.00 C ATOM 0 H ILE A 13 0.518 -1.937 0.008 1.00 0.00 H new ATOM 0 HA ILE A 13 1.983 -0.534 0.720 1.00 0.00 H new ATOM 0 HB ILE A 13 2.790 0.186 -2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.665 -2.222 -2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.326 -1.676 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.041 0.401 -1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.840 1.464 -0.259 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.319 -0.056 0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.118 -3.552 -0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.628 -2.083 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.941 -2.638 0.369 1.00 0.00 H new ATOM 237 N VAL A 14 1.077 1.816 0.761 1.00 0.00 N ATOM 238 CA VAL A 14 0.582 3.191 0.818 1.00 0.00 C ATOM 239 C VAL A 14 1.718 4.177 1.091 1.00 0.00 C ATOM 240 O VAL A 14 1.552 5.385 0.918 1.00 0.00 O ATOM 241 CB VAL A 14 -0.520 3.365 1.894 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.211 2.514 3.098 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.675 4.820 2.325 1.00 0.00 C ATOM 0 H VAL A 14 1.321 1.418 1.668 1.00 0.00 H new ATOM 0 HA VAL A 14 0.148 3.405 -0.159 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.461 3.045 1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.992 2.645 3.846 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.165 1.466 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.749 2.814 3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.458 4.894 3.080 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.266 5.178 2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.944 5.428 1.462 1.00 0.00 H new ATOM 253 N ASP A 15 2.882 3.675 1.499 1.00 0.00 N ATOM 254 CA ASP A 15 4.013 4.557 1.772 1.00 0.00 C ATOM 255 C ASP A 15 5.306 3.765 1.882 1.00 0.00 C ATOM 256 O ASP A 15 5.289 2.538 1.878 1.00 0.00 O ATOM 257 CB ASP A 15 3.778 5.367 3.047 1.00 0.00 C ATOM 258 CG ASP A 15 4.324 6.777 2.944 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.051 7.448 1.927 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.028 7.210 3.881 1.00 0.00 O ATOM 0 H ASP A 15 3.065 2.682 1.645 1.00 0.00 H new ATOM 0 HA ASP A 15 4.104 5.249 0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.709 5.409 3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.248 4.859 3.889 1.00 0.00 H new ATOM 265 N GLU A 16 6.431 4.462 1.929 1.00 0.00 N ATOM 266 CA GLU A 16 7.721 3.795 1.999 1.00 0.00 C ATOM 267 C GLU A 16 8.772 4.657 2.697 1.00 0.00 C ATOM 268 O GLU A 16 8.770 5.883 2.584 1.00 0.00 O ATOM 269 CB GLU A 16 8.188 3.419 0.586 1.00 0.00 C ATOM 270 CG GLU A 16 7.405 4.118 -0.514 1.00 0.00 C ATOM 271 CD GLU A 16 7.499 5.630 -0.430 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.558 6.136 -0.004 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.514 6.307 -0.793 1.00 0.00 O ATOM 0 H GLU A 16 6.477 5.481 1.920 1.00 0.00 H new ATOM 0 HA GLU A 16 7.599 2.890 2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.245 3.666 0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.098 2.340 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.776 3.788 -1.484 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.358 3.819 -0.455 1.00 0.00 H new ATOM 280 N LYS A 17 9.696 3.985 3.373 1.00 0.00 N ATOM 281 CA LYS A 17 10.798 4.630 4.059 1.00 0.00 C ATOM 282 C LYS A 17 12.109 4.075 3.546 1.00 0.00 C ATOM 283 O LYS A 17 12.385 2.862 3.675 1.00 0.00 O ATOM 284 CB LYS A 17 10.759 4.396 5.562 1.00 0.00 C ATOM 285 CG LYS A 17 10.067 5.498 6.352 1.00 0.00 C ATOM 286 CD LYS A 17 8.763 5.030 6.983 1.00 0.00 C ATOM 287 CE LYS A 17 8.723 3.520 7.179 1.00 0.00 C ATOM 288 NZ LYS A 17 8.405 2.815 5.904 1.00 0.00 N ATOM 0 H LYS A 17 9.697 2.969 3.458 1.00 0.00 H new ATOM 0 HA LYS A 17 10.709 5.699 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.251 3.452 5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.780 4.290 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.737 5.857 7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.866 6.342 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.631 5.522 7.946 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.927 5.334 6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.685 3.175 7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.976 3.269 7.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.656 2.113 6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.079 3.505 5.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.257 2.334 5.551 1.00 0.00 H new ATOM 302 N LEU A 18 12.915 4.981 3.019 1.00 0.00 N ATOM 303 CA LEU A 18 14.228 4.648 2.521 1.00 0.00 C ATOM 304 C LEU A 18 15.270 5.151 3.498 1.00 0.00 C ATOM 305 O LEU A 18 14.978 5.983 4.357 1.00 0.00 O ATOM 306 CB LEU A 18 14.469 5.263 1.141 1.00 0.00 C ATOM 307 CG LEU A 18 13.285 5.199 0.177 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.663 5.807 -1.165 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.817 3.761 0.000 1.00 0.00 C ATOM 0 H LEU A 18 12.672 5.967 2.927 1.00 0.00 H new ATOM 0 HA LEU A 18 14.300 3.565 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.752 6.307 1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.318 4.758 0.680 1.00 0.00 H new ATOM 0 HG LEU A 18 12.463 5.777 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.810 5.754 -1.841 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.951 6.849 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.499 5.254 -1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.973 3.735 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.633 3.160 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.509 3.357 0.965 1.00 0.00 H new ATOM 321 N ASP A 19 16.482 4.652 3.366 1.00 0.00 N ATOM 322 CA ASP A 19 17.564 5.066 4.247 1.00 0.00 C ATOM 323 C ASP A 19 18.453 6.090 3.548 1.00 0.00 C ATOM 324 O ASP A 19 18.179 6.490 2.416 1.00 0.00 O ATOM 325 CB ASP A 19 18.376 3.843 4.685 1.00 0.00 C ATOM 326 CG ASP A 19 19.037 3.134 3.519 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.015 3.684 2.397 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.579 2.028 3.728 1.00 0.00 O ATOM 0 H ASP A 19 16.746 3.962 2.662 1.00 0.00 H new ATOM 0 HA ASP A 19 17.142 5.536 5.135 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.141 4.155 5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.721 3.145 5.206 1.00 0.00 H new ATOM 333 N ARG A 20 19.527 6.497 4.213 1.00 0.00 N ATOM 334 CA ARG A 20 20.460 7.464 3.636 1.00 0.00 C ATOM 335 C ARG A 20 21.223 6.854 2.455 1.00 0.00 C ATOM 336 O ARG A 20 22.009 7.529 1.793 1.00 0.00 O ATOM 337 CB ARG A 20 21.444 7.965 4.697 1.00 0.00 C ATOM 338 CG ARG A 20 22.013 6.867 5.581 1.00 0.00 C ATOM 339 CD ARG A 20 21.633 7.067 7.037 1.00 0.00 C ATOM 340 NE ARG A 20 20.286 6.576 7.329 1.00 0.00 N ATOM 341 CZ ARG A 20 19.315 7.315 7.869 1.00 0.00 C ATOM 342 NH1 ARG A 20 19.524 8.589 8.178 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.127 6.775 8.100 1.00 0.00 N ATOM 0 H ARG A 20 19.775 6.176 5.149 1.00 0.00 H new ATOM 0 HA ARG A 20 19.879 8.310 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.266 8.480 4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 20 20.941 8.700 5.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.648 5.898 5.239 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.099 6.850 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.352 6.550 7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.693 8.127 7.284 1.00 0.00 H new ATOM 0 HE ARG A 20 20.075 5.604 7.105 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.435 9.013 8.003 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.774 9.143 8.590 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.957 5.797 7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.383 7.337 8.513 1.00 0.00 H new ATOM 357 N ASN A 21 20.986 5.566 2.210 1.00 0.00 N ATOM 358 CA ASN A 21 21.633 4.848 1.137 1.00 0.00 C ATOM 359 C ASN A 21 20.707 4.726 -0.070 1.00 0.00 C ATOM 360 O ASN A 21 21.134 4.333 -1.156 1.00 0.00 O ATOM 361 CB ASN A 21 22.005 3.459 1.637 1.00 0.00 C ATOM 362 CG ASN A 21 23.200 3.471 2.564 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.219 4.100 2.281 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.074 2.774 3.686 1.00 0.00 N ATOM 0 H ASN A 21 20.337 4.999 2.756 1.00 0.00 H new ATOM 0 HA ASN A 21 22.525 5.393 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.152 3.024 2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.219 2.816 0.784 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.842 2.744 4.357 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.209 2.268 3.878 1.00 0.00 H new ATOM 371 N GLY A 22 19.435 5.051 0.132 1.00 0.00 N ATOM 372 CA GLY A 22 18.463 4.955 -0.935 1.00 0.00 C ATOM 373 C GLY A 22 17.833 3.576 -0.989 1.00 0.00 C ATOM 374 O GLY A 22 17.174 3.216 -1.965 1.00 0.00 O ATOM 0 H GLY A 22 19.061 5.381 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.686 5.706 -0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.944 5.174 -1.888 1.00 0.00 H new ATOM 378 N ALA A 23 18.055 2.810 0.072 1.00 0.00 N ATOM 379 CA ALA A 23 17.537 1.469 0.190 1.00 0.00 C ATOM 380 C ALA A 23 16.239 1.479 0.975 1.00 0.00 C ATOM 381 O ALA A 23 16.080 2.232 1.934 1.00 0.00 O ATOM 382 CB ALA A 23 18.569 0.579 0.867 1.00 0.00 C ATOM 0 H ALA A 23 18.605 3.112 0.876 1.00 0.00 H new ATOM 0 HA ALA A 23 17.332 1.072 -0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.175 -0.433 0.955 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.482 0.563 0.272 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.791 0.969 1.860 1.00 0.00 H new ATOM 388 N VAL A 24 15.310 0.650 0.555 1.00 0.00 N ATOM 389 CA VAL A 24 14.012 0.569 1.201 1.00 0.00 C ATOM 390 C VAL A 24 14.098 -0.212 2.502 1.00 0.00 C ATOM 391 O VAL A 24 14.388 -1.408 2.502 1.00 0.00 O ATOM 392 CB VAL A 24 12.989 -0.081 0.262 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.585 -0.010 0.850 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.069 0.601 -1.099 1.00 0.00 C ATOM 0 H VAL A 24 15.427 0.017 -0.236 1.00 0.00 H new ATOM 0 HA VAL A 24 13.686 1.583 1.432 1.00 0.00 H new ATOM 0 HB VAL A 24 13.221 -1.139 0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.879 -0.478 0.164 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.564 -0.534 1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.306 1.033 1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.346 0.147 -1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.846 1.662 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.073 0.482 -1.507 1.00 0.00 H new ATOM 404 N LYS A 25 13.857 0.472 3.614 1.00 0.00 N ATOM 405 CA LYS A 25 13.926 -0.162 4.919 1.00 0.00 C ATOM 406 C LYS A 25 12.546 -0.527 5.445 1.00 0.00 C ATOM 407 O LYS A 25 12.421 -1.447 6.255 1.00 0.00 O ATOM 408 CB LYS A 25 14.631 0.751 5.926 1.00 0.00 C ATOM 409 CG LYS A 25 16.131 0.867 5.701 1.00 0.00 C ATOM 410 CD LYS A 25 16.876 -0.333 6.263 1.00 0.00 C ATOM 411 CE LYS A 25 16.891 -1.495 5.280 1.00 0.00 C ATOM 412 NZ LYS A 25 18.255 -2.075 5.125 1.00 0.00 N ATOM 0 H LYS A 25 13.613 1.462 3.636 1.00 0.00 H new ATOM 0 HA LYS A 25 14.499 -1.081 4.797 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.187 1.745 5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.452 0.374 6.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.334 0.954 4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.501 1.778 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.900 -0.046 6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.406 -0.650 7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.204 -2.269 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.529 -1.154 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.222 -2.863 4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.905 -1.343 4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.591 -2.424 6.046 1.00 0.00 H new ATOM 426 N LEU A 26 11.504 0.179 5.004 1.00 0.00 N ATOM 427 CA LEU A 26 10.157 -0.136 5.500 1.00 0.00 C ATOM 428 C LEU A 26 9.054 0.373 4.576 1.00 0.00 C ATOM 429 O LEU A 26 9.296 1.204 3.721 1.00 0.00 O ATOM 430 CB LEU A 26 9.977 0.490 6.886 1.00 0.00 C ATOM 431 CG LEU A 26 10.022 -0.477 8.063 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.193 0.291 9.368 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.761 -1.321 8.106 1.00 0.00 C ATOM 0 H LEU A 26 11.556 0.944 4.331 1.00 0.00 H new ATOM 0 HA LEU A 26 10.070 -1.222 5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.754 1.241 7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.021 1.013 6.906 1.00 0.00 H new ATOM 0 HG LEU A 26 10.876 -1.142 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.224 -0.411 10.202 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.123 0.859 9.337 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.355 0.975 9.500 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.810 -2.006 8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.892 -0.672 8.214 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.674 -1.892 7.182 1.00 0.00 H new ATOM 445 N TYR A 27 7.836 -0.141 4.747 1.00 0.00 N ATOM 446 CA TYR A 27 6.689 0.281 3.929 1.00 0.00 C ATOM 447 C TYR A 27 5.436 0.445 4.791 1.00 0.00 C ATOM 448 O TYR A 27 5.255 -0.261 5.784 1.00 0.00 O ATOM 449 CB TYR A 27 6.346 -0.754 2.849 1.00 0.00 C ATOM 450 CG TYR A 27 7.339 -0.885 1.722 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.478 0.100 0.761 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.101 -2.024 1.606 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.368 -0.047 -0.286 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.985 -2.195 0.568 1.00 0.00 C ATOM 455 CZ TYR A 27 9.122 -1.201 -0.380 1.00 0.00 C ATOM 456 OH TYR A 27 10.004 -1.363 -1.422 1.00 0.00 O ATOM 0 H TYR A 27 7.614 -0.851 5.444 1.00 0.00 H new ATOM 0 HA TYR A 27 6.979 1.226 3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.239 -1.727 3.327 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.375 -0.499 2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.882 0.998 0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.002 -2.802 2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.473 0.734 -1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.569 -3.101 0.494 1.00 0.00 H new ATOM 0 HH TYR A 27 10.455 -2.229 -1.338 1.00 0.00 H new ATOM 466 N ARG A 28 4.556 1.346 4.368 1.00 0.00 N ATOM 467 CA ARG A 28 3.289 1.589 5.045 1.00 0.00 C ATOM 468 C ARG A 28 2.170 0.991 4.221 1.00 0.00 C ATOM 469 O ARG A 28 2.123 1.210 2.997 1.00 0.00 O ATOM 470 CB ARG A 28 3.031 3.081 5.204 1.00 0.00 C ATOM 471 CG ARG A 28 1.714 3.409 5.884 1.00 0.00 C ATOM 472 CD ARG A 28 1.573 4.904 6.104 1.00 0.00 C ATOM 473 NE ARG A 28 0.245 5.400 5.753 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.156 6.651 5.974 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.664 7.525 6.544 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.378 7.028 5.627 1.00 0.00 N ATOM 0 H ARG A 28 4.702 1.929 3.544 1.00 0.00 H new ATOM 0 HA ARG A 28 3.332 1.132 6.034 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.845 3.521 5.780 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.047 3.549 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.886 3.048 5.274 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.655 2.890 6.841 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.779 5.135 7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.321 5.427 5.509 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.411 4.753 5.315 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.605 7.240 6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.353 8.482 6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.013 6.360 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.684 7.986 5.797 1.00 0.00 H new ATOM 490 N ILE A 29 1.293 0.233 4.894 1.00 0.00 N ATOM 491 CA ILE A 29 0.164 -0.431 4.241 1.00 0.00 C ATOM 492 C ILE A 29 -1.169 -0.087 4.924 1.00 0.00 C ATOM 493 O ILE A 29 -1.388 -0.421 6.089 1.00 0.00 O ATOM 494 CB ILE A 29 0.373 -1.958 4.247 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.752 -2.279 3.641 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.756 -2.661 3.500 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.845 -3.605 2.918 1.00 0.00 C ATOM 0 H ILE A 29 1.348 0.066 5.899 1.00 0.00 H new ATOM 0 HA ILE A 29 0.118 -0.071 3.213 1.00 0.00 H new ATOM 0 HB ILE A 29 0.350 -2.329 5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.019 -1.484 2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.494 -2.266 4.439 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.588 -3.738 3.517 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.707 -2.435 3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.780 -2.314 2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.854 -3.737 2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.615 -4.414 3.611 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.133 -3.620 2.093 1.00 0.00 H new ATOM 509 N ARG A 30 -2.062 0.566 4.177 1.00 0.00 N ATOM 510 CA ARG A 30 -3.375 0.956 4.693 1.00 0.00 C ATOM 511 C ARG A 30 -4.404 -0.149 4.485 1.00 0.00 C ATOM 512 O ARG A 30 -4.328 -0.904 3.516 1.00 0.00 O ATOM 513 CB ARG A 30 -3.858 2.234 4.002 1.00 0.00 C ATOM 514 CG ARG A 30 -3.209 3.505 4.527 1.00 0.00 C ATOM 515 CD ARG A 30 -4.131 4.258 5.472 1.00 0.00 C ATOM 516 NE ARG A 30 -5.232 4.904 4.762 1.00 0.00 N ATOM 517 CZ ARG A 30 -5.859 5.996 5.195 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.503 6.566 6.340 1.00 0.00 N ATOM 519 NH2 ARG A 30 -6.847 6.518 4.481 1.00 0.00 N ATOM 0 H ARG A 30 -1.898 0.837 3.207 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.269 1.134 5.763 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.662 2.153 2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.938 2.314 4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.283 3.254 5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.941 4.149 3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.533 3.567 6.213 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.558 5.010 6.015 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.539 4.493 3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.745 6.168 6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.988 7.402 6.666 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.126 6.083 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.328 7.354 4.811 1.00 0.00 H new ATOM 668 N ASP A 39 -3.527 2.727 9.428 1.00 0.00 N ATOM 669 CA ASP A 39 -2.709 1.741 8.729 1.00 0.00 C ATOM 670 C ASP A 39 -1.633 1.224 9.669 1.00 0.00 C ATOM 671 O ASP A 39 -1.541 1.681 10.809 1.00 0.00 O ATOM 672 CB ASP A 39 -2.056 2.379 7.502 1.00 0.00 C ATOM 673 CG ASP A 39 -1.281 3.634 7.857 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.916 4.697 8.020 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.041 3.552 7.973 1.00 0.00 O ATOM 0 HA ASP A 39 -3.341 0.914 8.404 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.385 1.659 7.033 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.824 2.623 6.768 1.00 0.00 H new ATOM 680 N THR A 40 -0.789 0.310 9.204 1.00 0.00 N ATOM 681 CA THR A 40 0.289 -0.200 10.029 1.00 0.00 C ATOM 682 C THR A 40 1.560 -0.269 9.194 1.00 0.00 C ATOM 683 O THR A 40 1.510 -0.197 7.961 1.00 0.00 O ATOM 684 CB THR A 40 -0.042 -1.581 10.615 1.00 0.00 C ATOM 685 OG1 THR A 40 1.112 -2.405 10.654 1.00 0.00 O ATOM 686 CG2 THR A 40 -1.111 -2.334 9.854 1.00 0.00 C ATOM 0 H THR A 40 -0.833 -0.088 8.266 1.00 0.00 H new ATOM 0 HA THR A 40 0.431 0.478 10.871 1.00 0.00 H new ATOM 0 HB THR A 40 -0.419 -1.371 11.616 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.878 -3.278 11.032 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.286 -3.298 10.331 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.035 -1.755 9.855 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.783 -2.492 8.826 1.00 0.00 H new ATOM 694 N TRP A 41 2.695 -0.396 9.861 1.00 0.00 N ATOM 695 CA TRP A 41 3.970 -0.450 9.174 1.00 0.00 C ATOM 696 C TRP A 41 4.541 -1.870 9.157 1.00 0.00 C ATOM 697 O TRP A 41 4.609 -2.553 10.180 1.00 0.00 O ATOM 698 CB TRP A 41 4.950 0.536 9.818 1.00 0.00 C ATOM 699 CG TRP A 41 4.525 1.975 9.667 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.688 2.703 10.488 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.913 2.864 8.612 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.558 3.985 9.992 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.295 4.099 8.854 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.727 2.739 7.487 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.462 5.201 8.019 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.892 3.836 6.656 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.262 5.051 6.927 1.00 0.00 C ATOM 0 H TRP A 41 2.757 -0.463 10.877 1.00 0.00 H new ATOM 0 HA TRP A 41 3.814 -0.160 8.135 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.048 0.302 10.878 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.935 0.405 9.370 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.209 2.328 11.380 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.999 4.728 10.412 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.220 1.804 7.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.974 6.141 8.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.520 3.749 5.782 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.411 5.887 6.259 1.00 0.00 H new ATOM 718 N GLU A 42 4.967 -2.277 7.972 1.00 0.00 N ATOM 719 CA GLU A 42 5.557 -3.580 7.735 1.00 0.00 C ATOM 720 C GLU A 42 6.843 -3.428 6.932 1.00 0.00 C ATOM 721 O GLU A 42 7.073 -2.388 6.332 1.00 0.00 O ATOM 722 CB GLU A 42 4.588 -4.482 6.966 1.00 0.00 C ATOM 723 CG GLU A 42 3.146 -3.993 6.921 1.00 0.00 C ATOM 724 CD GLU A 42 2.153 -5.136 6.937 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.133 -5.918 5.964 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.400 -5.254 7.926 1.00 0.00 O ATOM 0 H GLU A 42 4.910 -1.698 7.134 1.00 0.00 H new ATOM 0 HA GLU A 42 5.775 -4.036 8.700 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.951 -4.590 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.605 -5.474 7.417 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.959 -3.340 7.773 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.995 -3.395 6.022 1.00 0.00 H new ATOM 733 N PRO A 43 7.685 -4.468 6.885 1.00 0.00 N ATOM 734 CA PRO A 43 8.929 -4.433 6.122 1.00 0.00 C ATOM 735 C PRO A 43 8.706 -4.690 4.632 1.00 0.00 C ATOM 736 O PRO A 43 7.625 -5.112 4.223 1.00 0.00 O ATOM 737 CB PRO A 43 9.774 -5.550 6.737 1.00 0.00 C ATOM 738 CG PRO A 43 8.845 -6.403 7.548 1.00 0.00 C ATOM 739 CD PRO A 43 7.480 -5.758 7.546 1.00 0.00 C ATOM 0 HA PRO A 43 9.403 -3.453 6.175 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.260 -6.140 5.959 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.564 -5.136 7.363 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.790 -7.408 7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.216 -6.503 8.568 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.754 -6.368 7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.101 -5.629 8.560 1.00 0.00 H new ATOM 747 N PRO A 44 9.751 -4.497 3.804 1.00 0.00 N ATOM 748 CA PRO A 44 9.676 -4.732 2.359 1.00 0.00 C ATOM 749 C PRO A 44 9.830 -6.199 2.024 1.00 0.00 C ATOM 750 O PRO A 44 9.121 -6.749 1.182 1.00 0.00 O ATOM 751 CB PRO A 44 10.860 -3.934 1.849 1.00 0.00 C ATOM 752 CG PRO A 44 11.868 -4.068 2.892 1.00 0.00 C ATOM 753 CD PRO A 44 11.112 -4.083 4.205 1.00 0.00 C ATOM 0 HA PRO A 44 8.721 -4.442 1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.220 -4.323 0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.594 -2.890 1.686 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.443 -4.985 2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.576 -3.240 2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.553 -4.782 4.916 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.111 -3.102 4.681 1.00 0.00 H new ATOM 761 N GLU A 45 10.785 -6.812 2.684 1.00 0.00 N ATOM 762 CA GLU A 45 11.064 -8.231 2.485 1.00 0.00 C ATOM 763 C GLU A 45 9.811 -9.054 2.780 1.00 0.00 C ATOM 764 O GLU A 45 9.601 -10.119 2.200 1.00 0.00 O ATOM 765 CB GLU A 45 12.222 -8.686 3.375 1.00 0.00 C ATOM 766 CG GLU A 45 13.567 -8.669 2.668 1.00 0.00 C ATOM 767 CD GLU A 45 14.481 -9.790 3.123 1.00 0.00 C ATOM 768 OE1 GLU A 45 15.156 -9.622 4.160 1.00 0.00 O ATOM 769 OE2 GLU A 45 14.524 -10.836 2.439 1.00 0.00 O ATOM 0 H GLU A 45 11.389 -6.355 3.368 1.00 0.00 H new ATOM 0 HA GLU A 45 11.354 -8.386 1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.272 -8.041 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.021 -9.696 3.733 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.409 -8.749 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.056 -7.711 2.848 1.00 0.00 H new ATOM 776 N ASN A 46 8.967 -8.533 3.670 1.00 0.00 N ATOM 777 CA ASN A 46 7.715 -9.194 4.021 1.00 0.00 C ATOM 778 C ASN A 46 6.817 -9.257 2.794 1.00 0.00 C ATOM 779 O ASN A 46 6.078 -10.221 2.586 1.00 0.00 O ATOM 780 CB ASN A 46 6.997 -8.420 5.133 1.00 0.00 C ATOM 781 CG ASN A 46 7.086 -9.085 6.489 1.00 0.00 C ATOM 782 OD1 ASN A 46 7.877 -10.004 6.697 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.260 -8.616 7.422 1.00 0.00 N ATOM 0 H ASN A 46 9.130 -7.654 4.161 1.00 0.00 H new ATOM 0 HA ASN A 46 7.935 -10.201 4.375 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.422 -7.419 5.200 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.947 -8.303 4.863 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.265 -9.021 8.358 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.622 -7.852 7.201 1.00 0.00 H new ATOM 790 N LEU A 47 6.876 -8.191 2.005 1.00 0.00 N ATOM 791 CA LEU A 47 6.068 -8.074 0.801 1.00 0.00 C ATOM 792 C LEU A 47 6.355 -9.194 -0.195 1.00 0.00 C ATOM 793 O LEU A 47 5.592 -9.394 -1.137 1.00 0.00 O ATOM 794 CB LEU A 47 6.268 -6.719 0.130 1.00 0.00 C ATOM 795 CG LEU A 47 6.556 -5.547 1.067 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.690 -4.274 0.270 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.474 -5.385 2.116 1.00 0.00 C ATOM 0 H LEU A 47 7.481 -7.389 2.181 1.00 0.00 H new ATOM 0 HA LEU A 47 5.028 -8.162 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.092 -6.804 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.374 -6.486 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 47 7.492 -5.759 1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.895 -3.443 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.509 -4.375 -0.442 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.762 -4.083 -0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.717 -4.541 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.517 -5.204 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.409 -6.293 2.715 1.00 0.00 H new ATOM 809 N SER A 48 7.441 -9.945 0.001 1.00 0.00 N ATOM 810 CA SER A 48 7.739 -11.053 -0.906 1.00 0.00 C ATOM 811 C SER A 48 6.486 -11.919 -1.020 1.00 0.00 C ATOM 812 O SER A 48 6.193 -12.510 -2.060 1.00 0.00 O ATOM 813 CB SER A 48 8.912 -11.883 -0.381 1.00 0.00 C ATOM 814 OG SER A 48 8.513 -12.694 0.711 1.00 0.00 O ATOM 0 H SER A 48 8.112 -9.812 0.758 1.00 0.00 H new ATOM 0 HA SER A 48 8.022 -10.665 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.304 -12.511 -1.181 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.720 -11.221 -0.070 1.00 0.00 H new ATOM 0 HG SER A 48 8.649 -12.204 1.549 1.00 0.00 H new ATOM 820 N GLY A 49 5.750 -11.941 0.087 1.00 0.00 N ATOM 821 CA GLY A 49 4.512 -12.680 0.165 1.00 0.00 C ATOM 822 C GLY A 49 3.326 -11.859 -0.313 1.00 0.00 C ATOM 823 O GLY A 49 2.206 -12.052 0.161 1.00 0.00 O ATOM 0 H GLY A 49 6.000 -11.448 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.592 -13.585 -0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.343 -12.996 1.194 1.00 0.00 H new ATOM 827 N CYS A 50 3.557 -10.956 -1.273 1.00 0.00 N ATOM 828 CA CYS A 50 2.476 -10.141 -1.807 1.00 0.00 C ATOM 829 C CYS A 50 2.342 -10.347 -3.311 1.00 0.00 C ATOM 830 O CYS A 50 1.382 -10.972 -3.761 1.00 0.00 O ATOM 831 CB CYS A 50 2.713 -8.669 -1.460 1.00 0.00 C ATOM 832 SG CYS A 50 1.590 -8.032 -0.195 1.00 0.00 S ATOM 0 H CYS A 50 4.472 -10.777 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 50 1.536 -10.450 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.740 -8.546 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.605 -8.070 -2.364 1.00 0.00 H new ATOM 0 HG CYS A 50 1.863 -6.782 0.038 1.00 0.00 H new ATOM 838 N SER A 51 3.295 -9.848 -4.096 1.00 0.00 N ATOM 839 CA SER A 51 3.298 -9.994 -5.560 1.00 0.00 C ATOM 840 C SER A 51 2.430 -8.944 -6.261 1.00 0.00 C ATOM 841 O SER A 51 2.944 -8.091 -6.999 1.00 0.00 O ATOM 842 CB SER A 51 2.862 -11.408 -5.968 1.00 0.00 C ATOM 843 OG SER A 51 1.588 -11.405 -6.593 1.00 0.00 O ATOM 0 H SER A 51 4.095 -9.327 -3.737 1.00 0.00 H new ATOM 0 HA SER A 51 4.325 -9.829 -5.887 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.600 -11.834 -6.648 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.833 -12.048 -5.086 1.00 0.00 H new ATOM 0 HG SER A 51 1.343 -12.321 -6.841 1.00 0.00 H new ATOM 849 N ALA A 52 1.129 -8.978 -6.016 1.00 0.00 N ATOM 850 CA ALA A 52 0.233 -8.014 -6.630 1.00 0.00 C ATOM 851 C ALA A 52 0.437 -6.649 -6.008 1.00 0.00 C ATOM 852 O ALA A 52 0.384 -5.620 -6.684 1.00 0.00 O ATOM 853 CB ALA A 52 -1.213 -8.460 -6.483 1.00 0.00 C ATOM 0 H ALA A 52 0.675 -9.655 -5.403 1.00 0.00 H new ATOM 0 HA ALA A 52 0.461 -7.951 -7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.870 -7.725 -6.949 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.347 -9.426 -6.969 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.461 -8.549 -5.425 1.00 0.00 H new ATOM 859 N VAL A 53 0.660 -6.658 -4.706 1.00 0.00 N ATOM 860 CA VAL A 53 0.860 -5.433 -3.965 1.00 0.00 C ATOM 861 C VAL A 53 2.155 -4.731 -4.355 1.00 0.00 C ATOM 862 O VAL A 53 2.191 -3.494 -4.472 1.00 0.00 O ATOM 863 CB VAL A 53 0.863 -5.694 -2.442 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.341 -4.470 -1.674 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.516 -6.124 -1.966 1.00 0.00 C ATOM 0 H VAL A 53 0.707 -7.506 -4.141 1.00 0.00 H new ATOM 0 HA VAL A 53 0.024 -4.782 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 53 1.563 -6.506 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.332 -4.685 -0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.355 -4.218 -1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.679 -3.629 -1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.491 -6.302 -0.891 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.238 -5.338 -2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.809 -7.040 -2.479 1.00 0.00 H new ATOM 875 N LEU A 54 3.216 -5.494 -4.609 1.00 0.00 N ATOM 876 CA LEU A 54 4.466 -4.893 -5.014 1.00 0.00 C ATOM 877 C LEU A 54 4.309 -4.328 -6.397 1.00 0.00 C ATOM 878 O LEU A 54 4.817 -3.257 -6.699 1.00 0.00 O ATOM 879 CB LEU A 54 5.599 -5.926 -5.022 1.00 0.00 C ATOM 880 CG LEU A 54 5.973 -6.514 -3.664 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.196 -7.408 -3.794 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.225 -5.402 -2.654 1.00 0.00 C ATOM 0 H LEU A 54 3.228 -6.512 -4.541 1.00 0.00 H new ATOM 0 HA LEU A 54 4.720 -4.107 -4.303 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.315 -6.743 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.486 -5.461 -5.452 1.00 0.00 H new ATOM 0 HG LEU A 54 5.141 -7.120 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.451 -7.820 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.980 -8.222 -4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.035 -6.824 -4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.490 -5.838 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.042 -4.771 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.323 -4.800 -2.543 1.00 0.00 H new ATOM 894 N ALA A 55 3.615 -5.075 -7.244 1.00 0.00 N ATOM 895 CA ALA A 55 3.408 -4.656 -8.615 1.00 0.00 C ATOM 896 C ALA A 55 2.620 -3.353 -8.732 1.00 0.00 C ATOM 897 O ALA A 55 2.963 -2.516 -9.580 1.00 0.00 O ATOM 898 CB ALA A 55 2.724 -5.759 -9.407 1.00 0.00 C ATOM 0 H ALA A 55 3.189 -5.970 -7.003 1.00 0.00 H new ATOM 0 HA ALA A 55 4.395 -4.462 -9.034 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.575 -5.430 -10.435 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.348 -6.653 -9.399 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.758 -5.986 -8.955 1.00 0.00 H new ATOM 904 N GLU A 56 1.571 -3.134 -7.914 1.00 0.00 N ATOM 905 CA GLU A 56 0.843 -1.895 -8.067 1.00 0.00 C ATOM 906 C GLU A 56 1.695 -0.786 -7.493 1.00 0.00 C ATOM 907 O GLU A 56 1.714 0.329 -8.016 1.00 0.00 O ATOM 908 CB GLU A 56 -0.520 -1.907 -7.368 1.00 0.00 C ATOM 909 CG GLU A 56 -0.574 -1.011 -6.147 1.00 0.00 C ATOM 910 CD GLU A 56 -1.991 -0.710 -5.693 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.936 -1.030 -6.445 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.154 -0.155 -4.587 1.00 0.00 O ATOM 0 H GLU A 56 1.236 -3.767 -7.187 1.00 0.00 H new ATOM 0 HA GLU A 56 0.643 -1.747 -9.128 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.287 -1.592 -8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.760 -2.928 -7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.030 -1.486 -5.330 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.063 -0.074 -6.368 1.00 0.00 H new ATOM 919 N TRP A 57 2.438 -1.099 -6.423 1.00 0.00 N ATOM 920 CA TRP A 57 3.286 -0.090 -5.835 1.00 0.00 C ATOM 921 C TRP A 57 4.280 0.395 -6.868 1.00 0.00 C ATOM 922 O TRP A 57 4.266 1.570 -7.203 1.00 0.00 O ATOM 923 CB TRP A 57 3.996 -0.590 -4.575 1.00 0.00 C ATOM 924 CG TRP A 57 4.544 0.541 -3.757 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.812 0.665 -3.286 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.846 1.729 -3.353 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.947 1.848 -2.619 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.759 2.523 -2.650 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.541 2.198 -3.523 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.414 3.762 -2.117 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.200 3.426 -2.995 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.136 4.196 -2.302 1.00 0.00 C ATOM 0 H TRP A 57 2.462 -2.013 -5.970 1.00 0.00 H new ATOM 0 HA TRP A 57 2.657 0.743 -5.520 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.298 -1.170 -3.971 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.808 -1.261 -4.857 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.597 -0.065 -3.420 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.801 2.177 -2.168 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.811 1.609 -4.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.134 4.358 -1.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.194 3.797 -3.120 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.841 5.156 -1.904 1.00 0.00 H new ATOM 943 N LYS A 58 5.133 -0.487 -7.400 1.00 0.00 N ATOM 944 CA LYS A 58 6.103 -0.068 -8.415 1.00 0.00 C ATOM 945 C LYS A 58 5.428 0.747 -9.507 1.00 0.00 C ATOM 946 O LYS A 58 5.783 1.900 -9.746 1.00 0.00 O ATOM 947 CB LYS A 58 6.837 -1.254 -9.060 1.00 0.00 C ATOM 948 CG LYS A 58 6.193 -2.589 -8.826 1.00 0.00 C ATOM 949 CD LYS A 58 6.422 -3.529 -10.000 1.00 0.00 C ATOM 950 CE LYS A 58 6.729 -4.939 -9.531 1.00 0.00 C ATOM 951 NZ LYS A 58 6.004 -5.960 -10.335 1.00 0.00 N ATOM 0 H LYS A 58 5.172 -1.475 -7.151 1.00 0.00 H new ATOM 0 HA LYS A 58 6.839 0.543 -7.893 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.905 -1.081 -10.134 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.857 -1.285 -8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.596 -3.035 -7.917 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.123 -2.456 -8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.537 -3.541 -10.636 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.247 -3.159 -10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.802 -5.119 -9.598 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.454 -5.041 -8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.559 -6.652 -9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.271 -5.495 -10.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.675 -6.448 -10.962 1.00 0.00 H new ATOM 965 N ARG A 59 4.447 0.140 -10.175 1.00 0.00 N ATOM 966 CA ARG A 59 3.730 0.826 -11.243 1.00 0.00 C ATOM 967 C ARG A 59 3.323 2.230 -10.796 1.00 0.00 C ATOM 968 O ARG A 59 3.226 3.151 -11.606 1.00 0.00 O ATOM 969 CB ARG A 59 2.506 0.011 -11.661 1.00 0.00 C ATOM 970 CG ARG A 59 2.869 -1.257 -12.420 1.00 0.00 C ATOM 971 CD ARG A 59 1.762 -1.693 -13.365 1.00 0.00 C ATOM 972 NE ARG A 59 2.247 -1.865 -14.733 1.00 0.00 N ATOM 973 CZ ARG A 59 3.204 -2.724 -15.081 1.00 0.00 C ATOM 974 NH1 ARG A 59 3.767 -3.512 -14.171 1.00 0.00 N ATOM 975 NH2 ARG A 59 3.595 -2.802 -16.345 1.00 0.00 N ATOM 0 H ARG A 59 4.135 -0.815 -9.996 1.00 0.00 H new ATOM 0 HA ARG A 59 4.390 0.924 -12.105 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.932 -0.255 -10.773 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.860 0.629 -12.284 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.785 -1.090 -12.987 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.075 -2.058 -11.710 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.332 -2.630 -13.012 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.963 -0.952 -13.354 1.00 0.00 H new ATOM 0 HE ARG A 59 1.827 -1.293 -15.466 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.467 -3.462 -13.197 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.499 -4.167 -14.446 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.163 -2.205 -17.050 1.00 0.00 H new ATOM 0 HH22 ARG A 59 4.328 -3.459 -16.613 1.00 0.00 H new ATOM 989 N ARG A 60 3.096 2.377 -9.493 1.00 0.00 N ATOM 990 CA ARG A 60 2.703 3.656 -8.905 1.00 0.00 C ATOM 991 C ARG A 60 3.905 4.396 -8.309 1.00 0.00 C ATOM 992 O ARG A 60 3.901 5.620 -8.186 1.00 0.00 O ATOM 993 CB ARG A 60 1.650 3.414 -7.824 1.00 0.00 C ATOM 994 CG ARG A 60 0.229 3.380 -8.366 1.00 0.00 C ATOM 995 CD ARG A 60 -0.736 4.133 -7.467 1.00 0.00 C ATOM 996 NE ARG A 60 -1.974 3.386 -7.251 1.00 0.00 N ATOM 997 CZ ARG A 60 -3.194 3.916 -7.334 1.00 0.00 C ATOM 998 NH1 ARG A 60 -3.356 5.205 -7.611 1.00 0.00 N ATOM 999 NH2 ARG A 60 -4.260 3.152 -7.134 1.00 0.00 N ATOM 0 H ARG A 60 3.179 1.617 -8.817 1.00 0.00 H new ATOM 0 HA ARG A 60 2.288 4.282 -9.695 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.863 2.470 -7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.726 4.198 -7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.211 3.816 -9.365 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.098 2.345 -8.464 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.259 4.331 -6.507 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.968 5.100 -7.913 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.899 2.395 -7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.542 5.800 -7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.295 5.599 -7.672 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.145 2.162 -6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.195 3.555 -7.197 1.00 0.00 H new