USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 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+ -136:sc= -11.1! (180deg=-13.3!) USER MOD Single : A 21 ASN : amide:sc= -0.0391 X(o=-0.039,f=-0.28) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.303 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.732 USER MOD Single : A 46 ASN : amide:sc= -4.01! C(o=-4!,f=-3.6!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.112 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.0387 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.194 -1.684 -2.218 1.00 0.00 N ATOM 195 CA ARG A 12 -0.837 -2.223 -2.293 1.00 0.00 C ATOM 196 C ARG A 12 0.211 -1.139 -2.003 1.00 0.00 C ATOM 197 O ARG A 12 0.566 -0.349 -2.876 1.00 0.00 O ATOM 198 CB ARG A 12 -0.623 -2.863 -3.676 1.00 0.00 C ATOM 199 CG ARG A 12 -1.821 -3.679 -4.158 1.00 0.00 C ATOM 200 CD ARG A 12 -2.310 -4.667 -3.105 1.00 0.00 C ATOM 201 NE ARG A 12 -2.825 -5.902 -3.695 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.374 -6.889 -2.987 1.00 0.00 C ATOM 203 NH1 ARG A 12 -3.535 -6.764 -1.673 1.00 0.00 N ATOM 204 NH2 ARG A 12 -3.768 -8.000 -3.592 1.00 0.00 N ATOM 0 HA ARG A 12 -0.713 -2.989 -1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.411 -2.078 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.255 -3.508 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.634 -3.004 -4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.548 -4.222 -5.063 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.491 -4.906 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.093 -4.199 -2.508 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.760 -6.015 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.238 -5.910 -1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.956 -7.523 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.651 -8.101 -4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.188 -8.755 -3.049 1.00 0.00 H new ATOM 218 N ILE A 13 0.691 -1.109 -0.754 1.00 0.00 N ATOM 219 CA ILE A 13 1.687 -0.124 -0.313 1.00 0.00 C ATOM 220 C ILE A 13 1.114 1.298 -0.314 1.00 0.00 C ATOM 221 O ILE A 13 0.764 1.831 -1.368 1.00 0.00 O ATOM 222 CB ILE A 13 2.952 -0.110 -1.196 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.439 -1.515 -1.547 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.066 0.662 -0.498 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.895 -2.321 -0.352 1.00 0.00 C ATOM 0 H ILE A 13 0.403 -1.762 -0.025 1.00 0.00 H new ATOM 0 HA ILE A 13 1.955 -0.432 0.698 1.00 0.00 H new ATOM 0 HB ILE A 13 2.684 0.383 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.635 -2.052 -2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.263 -1.437 -2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.955 0.667 -1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.742 1.687 -0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.298 0.184 0.454 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.226 -3.306 -0.682 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.721 -1.807 0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.068 -2.432 0.349 1.00 0.00 H new ATOM 237 N VAL A 14 1.032 1.917 0.866 1.00 0.00 N ATOM 238 CA VAL A 14 0.519 3.286 0.965 1.00 0.00 C ATOM 239 C VAL A 14 1.662 4.287 1.160 1.00 0.00 C ATOM 240 O VAL A 14 1.506 5.473 0.864 1.00 0.00 O ATOM 241 CB VAL A 14 -0.538 3.446 2.094 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.177 2.619 3.296 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.708 4.894 2.528 1.00 0.00 C ATOM 0 H VAL A 14 1.310 1.500 1.754 1.00 0.00 H new ATOM 0 HA VAL A 14 0.019 3.500 0.021 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.482 3.097 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.934 2.751 4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.127 1.568 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.792 2.938 3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.457 4.952 3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.242 5.276 2.900 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.032 5.493 1.677 1.00 0.00 H new ATOM 253 N ASP A 15 2.815 3.815 1.631 1.00 0.00 N ATOM 254 CA ASP A 15 3.965 4.701 1.828 1.00 0.00 C ATOM 255 C ASP A 15 5.240 3.888 1.970 1.00 0.00 C ATOM 256 O ASP A 15 5.188 2.666 2.033 1.00 0.00 O ATOM 257 CB ASP A 15 3.774 5.596 3.054 1.00 0.00 C ATOM 258 CG ASP A 15 4.604 6.863 2.979 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.916 7.304 1.853 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.942 7.414 4.047 1.00 0.00 O ATOM 0 H ASP A 15 2.979 2.840 1.881 1.00 0.00 H new ATOM 0 HA ASP A 15 4.046 5.342 0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.721 5.860 3.147 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.044 5.040 3.952 1.00 0.00 H new ATOM 265 N GLU A 16 6.393 4.544 1.947 1.00 0.00 N ATOM 266 CA GLU A 16 7.650 3.818 2.023 1.00 0.00 C ATOM 267 C GLU A 16 8.764 4.647 2.672 1.00 0.00 C ATOM 268 O GLU A 16 8.865 5.857 2.463 1.00 0.00 O ATOM 269 CB GLU A 16 8.057 3.353 0.618 1.00 0.00 C ATOM 270 CG GLU A 16 7.286 4.045 -0.493 1.00 0.00 C ATOM 271 CD GLU A 16 7.432 5.554 -0.455 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.577 6.037 -0.339 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.398 6.251 -0.535 1.00 0.00 O ATOM 0 H GLU A 16 6.483 5.558 1.878 1.00 0.00 H new ATOM 0 HA GLU A 16 7.500 2.949 2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.123 3.534 0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.904 2.277 0.541 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.635 3.675 -1.457 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.231 3.784 -0.414 1.00 0.00 H new ATOM 280 N LYS A 17 9.621 3.958 3.422 1.00 0.00 N ATOM 281 CA LYS A 17 10.770 4.562 4.082 1.00 0.00 C ATOM 282 C LYS A 17 12.065 3.941 3.575 1.00 0.00 C ATOM 283 O LYS A 17 12.281 2.720 3.719 1.00 0.00 O ATOM 284 CB LYS A 17 10.732 4.350 5.588 1.00 0.00 C ATOM 285 CG LYS A 17 10.077 5.484 6.361 1.00 0.00 C ATOM 286 CD LYS A 17 8.763 5.072 7.011 1.00 0.00 C ATOM 287 CE LYS A 17 8.643 3.564 7.211 1.00 0.00 C ATOM 288 NZ LYS A 17 8.226 2.866 5.957 1.00 0.00 N ATOM 0 H LYS A 17 9.534 2.955 3.589 1.00 0.00 H new ATOM 0 HA LYS A 17 10.730 5.628 3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.197 3.424 5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.751 4.219 5.951 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.763 5.837 7.131 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.897 6.321 5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.670 5.569 7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.934 5.418 6.393 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.600 3.165 7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.918 3.359 7.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.495 2.161 6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.844 3.561 5.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.049 2.391 5.534 1.00 0.00 H new ATOM 302 N LEU A 18 12.939 4.791 3.042 1.00 0.00 N ATOM 303 CA LEU A 18 14.245 4.360 2.560 1.00 0.00 C ATOM 304 C LEU A 18 15.332 4.892 3.479 1.00 0.00 C ATOM 305 O LEU A 18 15.110 5.841 4.230 1.00 0.00 O ATOM 306 CB LEU A 18 14.513 4.845 1.133 1.00 0.00 C ATOM 307 CG LEU A 18 13.304 4.862 0.198 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.684 5.483 -1.138 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.762 3.454 -0.001 1.00 0.00 C ATOM 0 H LEU A 18 12.763 5.790 2.933 1.00 0.00 H new ATOM 0 HA LEU A 18 14.252 3.270 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.924 5.853 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.281 4.210 0.692 1.00 0.00 H new ATOM 0 HG LEU A 18 12.520 5.467 0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.815 5.490 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.027 6.505 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.482 4.899 -1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.902 3.486 -0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.537 2.824 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.458 3.042 0.961 1.00 0.00 H new ATOM 321 N ASP A 19 16.501 4.277 3.421 1.00 0.00 N ATOM 322 CA ASP A 19 17.621 4.694 4.263 1.00 0.00 C ATOM 323 C ASP A 19 18.626 5.535 3.475 1.00 0.00 C ATOM 324 O ASP A 19 18.386 5.897 2.323 1.00 0.00 O ATOM 325 CB ASP A 19 18.315 3.467 4.872 1.00 0.00 C ATOM 326 CG ASP A 19 19.068 2.642 3.845 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.734 2.738 2.644 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.994 1.904 4.240 1.00 0.00 O ATOM 0 H ASP A 19 16.704 3.490 2.804 1.00 0.00 H new ATOM 0 HA ASP A 19 17.224 5.313 5.068 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.009 3.796 5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.569 2.839 5.359 1.00 0.00 H new ATOM 333 N ARG A 20 19.762 5.820 4.107 1.00 0.00 N ATOM 334 CA ARG A 20 20.840 6.600 3.489 1.00 0.00 C ATOM 335 C ARG A 20 21.432 5.880 2.270 1.00 0.00 C ATOM 336 O ARG A 20 22.315 6.406 1.592 1.00 0.00 O ATOM 337 CB ARG A 20 21.943 6.865 4.514 1.00 0.00 C ATOM 338 CG ARG A 20 22.523 5.594 5.112 1.00 0.00 C ATOM 339 CD ARG A 20 23.606 5.893 6.132 1.00 0.00 C ATOM 340 NE ARG A 20 23.056 6.150 7.463 1.00 0.00 N ATOM 341 CZ ARG A 20 23.782 6.586 8.492 1.00 0.00 C ATOM 342 NH1 ARG A 20 25.081 6.822 8.347 1.00 0.00 N ATOM 343 NH2 ARG A 20 23.209 6.787 9.671 1.00 0.00 N ATOM 0 H ARG A 20 19.964 5.519 5.060 1.00 0.00 H new ATOM 0 HA ARG A 20 20.415 7.545 3.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.743 7.433 4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.544 7.486 5.315 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.727 5.019 5.585 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.935 4.973 4.316 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.297 5.052 6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 20 24.181 6.759 5.805 1.00 0.00 H new ATOM 0 HE ARG A 20 22.060 5.986 7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 20 25.529 6.670 7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 20 25.630 7.156 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.212 6.608 9.791 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.765 7.121 10.458 1.00 0.00 H new ATOM 357 N ASN A 21 20.944 4.674 2.012 1.00 0.00 N ATOM 358 CA ASN A 21 21.413 3.866 0.893 1.00 0.00 C ATOM 359 C ASN A 21 20.438 3.925 -0.276 1.00 0.00 C ATOM 360 O ASN A 21 20.726 3.424 -1.363 1.00 0.00 O ATOM 361 CB ASN A 21 21.593 2.415 1.338 1.00 0.00 C ATOM 362 CG ASN A 21 23.041 2.044 1.545 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.902 2.353 0.719 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.320 1.380 2.657 1.00 0.00 N ATOM 0 H ASN A 21 20.215 4.229 2.570 1.00 0.00 H new ATOM 0 HA ASN A 21 22.370 4.270 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.045 2.253 2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.156 1.753 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.281 1.103 2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.574 1.146 3.312 1.00 0.00 H new ATOM 371 N GLY A 22 19.273 4.516 -0.039 1.00 0.00 N ATOM 372 CA GLY A 22 18.264 4.599 -1.069 1.00 0.00 C ATOM 373 C GLY A 22 17.492 3.302 -1.189 1.00 0.00 C ATOM 374 O GLY A 22 16.604 3.165 -2.029 1.00 0.00 O ATOM 0 H GLY A 22 19.012 4.939 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.577 5.414 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.734 4.834 -2.024 1.00 0.00 H new ATOM 378 N ALA A 23 17.835 2.356 -0.320 1.00 0.00 N ATOM 379 CA ALA A 23 17.195 1.067 -0.277 1.00 0.00 C ATOM 380 C ALA A 23 15.952 1.164 0.582 1.00 0.00 C ATOM 381 O ALA A 23 15.793 2.112 1.346 1.00 0.00 O ATOM 382 CB ALA A 23 18.161 0.031 0.279 1.00 0.00 C ATOM 0 H ALA A 23 18.572 2.474 0.375 1.00 0.00 H new ATOM 0 HA ALA A 23 16.908 0.757 -1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.672 -0.943 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.042 -0.025 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.462 0.318 1.287 1.00 0.00 H new ATOM 388 N VAL A 24 15.061 0.210 0.429 1.00 0.00 N ATOM 389 CA VAL A 24 13.811 0.232 1.175 1.00 0.00 C ATOM 390 C VAL A 24 13.896 -0.561 2.471 1.00 0.00 C ATOM 391 O VAL A 24 14.059 -1.780 2.459 1.00 0.00 O ATOM 392 CB VAL A 24 12.666 -0.295 0.309 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.330 -0.043 0.988 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.725 0.364 -1.065 1.00 0.00 C ATOM 0 H VAL A 24 15.172 -0.587 -0.198 1.00 0.00 H new ATOM 0 HA VAL A 24 13.616 1.270 1.443 1.00 0.00 H new ATOM 0 HB VAL A 24 12.771 -1.372 0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.525 -0.424 0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.310 -0.552 1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.196 1.028 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.909 -0.011 -1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.630 1.444 -0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.678 0.130 -1.540 1.00 0.00 H new ATOM 404 N LYS A 25 13.798 0.151 3.588 1.00 0.00 N ATOM 405 CA LYS A 25 13.873 -0.472 4.900 1.00 0.00 C ATOM 406 C LYS A 25 12.487 -0.698 5.498 1.00 0.00 C ATOM 407 O LYS A 25 12.327 -1.552 6.369 1.00 0.00 O ATOM 408 CB LYS A 25 14.718 0.375 5.856 1.00 0.00 C ATOM 409 CG LYS A 25 16.171 0.523 5.427 1.00 0.00 C ATOM 410 CD LYS A 25 16.907 -0.810 5.471 1.00 0.00 C ATOM 411 CE LYS A 25 18.153 -0.794 4.597 1.00 0.00 C ATOM 412 NZ LYS A 25 19.141 -1.828 5.015 1.00 0.00 N ATOM 0 H LYS A 25 13.666 1.162 3.609 1.00 0.00 H new ATOM 0 HA LYS A 25 14.349 -1.444 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.271 1.366 5.940 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.686 -0.074 6.849 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.213 0.929 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.673 1.238 6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.187 -1.037 6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.240 -1.605 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.869 -0.963 3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.617 0.191 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.974 -1.783 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.432 -1.653 5.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.708 -2.771 4.945 1.00 0.00 H new ATOM 426 N LEU A 26 11.478 0.046 5.034 1.00 0.00 N ATOM 427 CA LEU A 26 10.126 -0.137 5.575 1.00 0.00 C ATOM 428 C LEU A 26 9.046 0.404 4.646 1.00 0.00 C ATOM 429 O LEU A 26 9.330 1.140 3.716 1.00 0.00 O ATOM 430 CB LEU A 26 10.009 0.569 6.928 1.00 0.00 C ATOM 431 CG LEU A 26 10.012 -0.345 8.147 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.197 0.477 9.415 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.729 -1.163 8.216 1.00 0.00 C ATOM 0 H LEU A 26 11.564 0.758 4.309 1.00 0.00 H new ATOM 0 HA LEU A 26 9.971 -1.211 5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.834 1.275 7.023 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.088 1.153 6.935 1.00 0.00 H new ATOM 0 HG LEU A 26 10.846 -1.041 8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.198 -0.185 10.281 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.145 1.012 9.367 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.380 1.193 9.507 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.755 -1.807 9.095 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.873 -0.492 8.284 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.640 -1.776 7.319 1.00 0.00 H new ATOM 445 N TYR A 27 7.800 0.015 4.905 1.00 0.00 N ATOM 446 CA TYR A 27 6.653 0.449 4.108 1.00 0.00 C ATOM 447 C TYR A 27 5.427 0.642 4.994 1.00 0.00 C ATOM 448 O TYR A 27 5.296 0.012 6.039 1.00 0.00 O ATOM 449 CB TYR A 27 6.261 -0.602 3.068 1.00 0.00 C ATOM 450 CG TYR A 27 7.201 -0.767 1.914 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.214 0.131 0.861 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.042 -1.856 1.861 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.049 -0.057 -0.220 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.881 -2.056 0.798 1.00 0.00 C ATOM 455 CZ TYR A 27 8.887 -1.156 -0.247 1.00 0.00 C ATOM 456 OH TYR A 27 9.725 -1.354 -1.320 1.00 0.00 O ATOM 0 H TYR A 27 7.556 -0.610 5.673 1.00 0.00 H new ATOM 0 HA TYR A 27 6.952 1.379 3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.163 -1.564 3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.277 -0.346 2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.561 0.991 0.886 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.040 -2.567 2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.048 0.648 -1.038 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.535 -2.915 0.778 1.00 0.00 H new ATOM 0 HH TYR A 27 10.247 -2.171 -1.181 1.00 0.00 H new ATOM 466 N ARG A 28 4.516 1.481 4.530 1.00 0.00 N ATOM 467 CA ARG A 28 3.266 1.740 5.216 1.00 0.00 C ATOM 468 C ARG A 28 2.132 1.124 4.433 1.00 0.00 C ATOM 469 O ARG A 28 2.057 1.321 3.204 1.00 0.00 O ATOM 470 CB ARG A 28 2.999 3.238 5.328 1.00 0.00 C ATOM 471 CG ARG A 28 1.688 3.580 6.023 1.00 0.00 C ATOM 472 CD ARG A 28 1.530 5.079 6.171 1.00 0.00 C ATOM 473 NE ARG A 28 0.157 5.517 5.941 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.674 5.898 6.909 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.303 5.834 8.181 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.886 6.335 6.606 1.00 0.00 N ATOM 0 H ARG A 28 4.626 2.004 3.661 1.00 0.00 H new ATOM 0 HA ARG A 28 3.335 1.310 6.215 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.820 3.704 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.993 3.672 4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.852 3.177 5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.659 3.108 7.005 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.841 5.378 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.192 5.583 5.467 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.187 5.532 4.981 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.626 5.491 8.425 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.947 6.128 8.915 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.183 6.380 5.631 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.523 6.627 7.347 1.00 0.00 H new ATOM 490 N ILE A 29 1.275 0.377 5.146 1.00 0.00 N ATOM 491 CA ILE A 29 0.124 -0.298 4.550 1.00 0.00 C ATOM 492 C ILE A 29 -1.165 0.067 5.289 1.00 0.00 C ATOM 493 O ILE A 29 -1.387 -0.390 6.408 1.00 0.00 O ATOM 494 CB ILE A 29 0.290 -1.831 4.613 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.619 -2.242 3.976 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.890 -2.534 3.942 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.610 -2.212 2.468 1.00 0.00 C ATOM 0 H ILE A 29 1.365 0.227 6.151 1.00 0.00 H new ATOM 0 HA ILE A 29 0.065 0.028 3.512 1.00 0.00 H new ATOM 0 HB ILE A 29 0.303 -2.140 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.404 -1.579 4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.874 -3.248 4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.751 -3.614 3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.814 -2.260 4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.948 -2.230 2.897 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.587 -2.516 2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.849 -2.897 2.095 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.388 -1.201 2.126 1.00 0.00 H new ATOM 509 N ARG A 30 -2.029 0.850 4.650 1.00 0.00 N ATOM 510 CA ARG A 30 -3.297 1.230 5.257 1.00 0.00 C ATOM 511 C ARG A 30 -4.370 0.211 4.879 1.00 0.00 C ATOM 512 O ARG A 30 -4.395 -0.286 3.754 1.00 0.00 O ATOM 513 CB ARG A 30 -3.715 2.650 4.845 1.00 0.00 C ATOM 514 CG ARG A 30 -3.788 2.871 3.346 1.00 0.00 C ATOM 515 CD ARG A 30 -3.896 4.352 3.008 1.00 0.00 C ATOM 516 NE ARG A 30 -5.282 4.769 2.808 1.00 0.00 N ATOM 517 CZ ARG A 30 -5.789 5.925 3.242 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.024 6.807 3.877 1.00 0.00 N ATOM 519 NH2 ARG A 30 -7.067 6.206 3.029 1.00 0.00 N ATOM 0 H ARG A 30 -1.874 1.231 3.717 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.176 1.235 6.340 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.690 2.869 5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.008 3.362 5.271 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.901 2.451 2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.649 2.340 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.453 4.940 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.321 4.561 2.106 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.903 4.136 2.304 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.037 6.604 4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.424 7.687 4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.660 5.540 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.457 7.089 3.360 1.00 0.00 H new ATOM 668 N ASP A 39 -3.916 1.012 10.987 1.00 0.00 N ATOM 669 CA ASP A 39 -2.993 0.602 9.928 1.00 0.00 C ATOM 670 C ASP A 39 -1.607 0.399 10.521 1.00 0.00 C ATOM 671 O ASP A 39 -1.310 0.944 11.585 1.00 0.00 O ATOM 672 CB ASP A 39 -2.951 1.667 8.821 1.00 0.00 C ATOM 673 CG ASP A 39 -3.010 3.085 9.368 1.00 0.00 C ATOM 674 OD1 ASP A 39 -4.119 3.540 9.721 1.00 0.00 O ATOM 675 OD2 ASP A 39 -1.948 3.738 9.441 1.00 0.00 O ATOM 0 HA ASP A 39 -3.336 -0.335 9.489 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.038 1.544 8.239 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.787 1.510 8.139 1.00 0.00 H new ATOM 680 N THR A 40 -0.747 -0.369 9.856 1.00 0.00 N ATOM 681 CA THR A 40 0.592 -0.603 10.383 1.00 0.00 C ATOM 682 C THR A 40 1.653 -0.589 9.288 1.00 0.00 C ATOM 683 O THR A 40 1.349 -0.547 8.091 1.00 0.00 O ATOM 684 CB THR A 40 0.638 -1.932 11.141 1.00 0.00 C ATOM 685 OG1 THR A 40 1.961 -2.435 11.217 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.227 -3.005 10.521 1.00 0.00 C ATOM 0 H THR A 40 -0.948 -0.831 8.969 1.00 0.00 H new ATOM 0 HA THR A 40 0.817 0.215 11.067 1.00 0.00 H new ATOM 0 HB THR A 40 0.252 -1.703 12.134 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.961 -3.283 11.707 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.148 -3.920 11.108 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.265 -2.672 10.506 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.107 -3.198 9.501 1.00 0.00 H new ATOM 694 N TRP A 41 2.907 -0.619 9.727 1.00 0.00 N ATOM 695 CA TRP A 41 4.049 -0.609 8.839 1.00 0.00 C ATOM 696 C TRP A 41 4.693 -1.992 8.816 1.00 0.00 C ATOM 697 O TRP A 41 4.793 -2.665 9.841 1.00 0.00 O ATOM 698 CB TRP A 41 5.071 0.437 9.306 1.00 0.00 C ATOM 699 CG TRP A 41 4.520 1.834 9.371 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.606 2.323 10.262 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.856 2.924 8.507 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.350 3.649 9.995 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.110 4.040 8.924 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.715 3.057 7.420 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.204 5.277 8.286 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.813 4.280 6.785 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.061 5.378 7.220 1.00 0.00 C ATOM 0 H TRP A 41 3.154 -0.651 10.716 1.00 0.00 H new ATOM 0 HA TRP A 41 3.717 -0.351 7.834 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.441 0.156 10.292 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.926 0.424 8.630 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.151 1.753 11.059 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.701 4.243 10.510 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.298 2.215 7.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.623 6.124 8.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.479 4.391 5.942 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.158 6.323 6.706 1.00 0.00 H new ATOM 718 N GLU A 42 5.144 -2.387 7.646 1.00 0.00 N ATOM 719 CA GLU A 42 5.796 -3.658 7.441 1.00 0.00 C ATOM 720 C GLU A 42 7.004 -3.468 6.534 1.00 0.00 C ATOM 721 O GLU A 42 7.016 -2.557 5.731 1.00 0.00 O ATOM 722 CB GLU A 42 4.820 -4.647 6.810 1.00 0.00 C ATOM 723 CG GLU A 42 3.352 -4.294 7.011 1.00 0.00 C ATOM 724 CD GLU A 42 2.430 -5.475 6.784 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.463 -6.049 5.676 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.677 -5.825 7.715 1.00 0.00 O ATOM 0 H GLU A 42 5.066 -1.825 6.799 1.00 0.00 H new ATOM 0 HA GLU A 42 6.126 -4.054 8.401 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.024 -4.709 5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.004 -5.637 7.227 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.209 -3.916 8.023 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.079 -3.489 6.328 1.00 0.00 H new ATOM 733 N PRO A 43 8.027 -4.329 6.621 1.00 0.00 N ATOM 734 CA PRO A 43 9.204 -4.217 5.765 1.00 0.00 C ATOM 735 C PRO A 43 8.910 -4.657 4.330 1.00 0.00 C ATOM 736 O PRO A 43 7.833 -5.165 4.038 1.00 0.00 O ATOM 737 CB PRO A 43 10.242 -5.146 6.408 1.00 0.00 C ATOM 738 CG PRO A 43 9.584 -5.767 7.603 1.00 0.00 C ATOM 739 CD PRO A 43 8.108 -5.478 7.521 1.00 0.00 C ATOM 0 HA PRO A 43 9.547 -3.185 5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.565 -5.912 5.703 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.131 -4.588 6.702 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.762 -6.842 7.621 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.002 -5.360 8.524 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.554 -6.332 7.130 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.690 -5.249 8.501 1.00 0.00 H new ATOM 747 N PRO A 44 9.895 -4.520 3.427 1.00 0.00 N ATOM 748 CA PRO A 44 9.748 -4.929 2.027 1.00 0.00 C ATOM 749 C PRO A 44 9.811 -6.428 1.848 1.00 0.00 C ATOM 750 O PRO A 44 8.996 -7.032 1.149 1.00 0.00 O ATOM 751 CB PRO A 44 10.951 -4.297 1.343 1.00 0.00 C ATOM 752 CG PRO A 44 11.956 -4.123 2.396 1.00 0.00 C ATOM 753 CD PRO A 44 11.238 -4.001 3.714 1.00 0.00 C ATOM 0 HA PRO A 44 8.782 -4.621 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.327 -4.935 0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.687 -3.341 0.891 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.640 -4.971 2.413 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.556 -3.233 2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.733 -4.579 4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.203 -2.967 4.057 1.00 0.00 H new ATOM 761 N GLU A 45 10.817 -7.001 2.462 1.00 0.00 N ATOM 762 CA GLU A 45 11.051 -8.439 2.387 1.00 0.00 C ATOM 763 C GLU A 45 9.844 -9.223 2.904 1.00 0.00 C ATOM 764 O GLU A 45 9.665 -10.391 2.563 1.00 0.00 O ATOM 765 CB GLU A 45 12.314 -8.824 3.157 1.00 0.00 C ATOM 766 CG GLU A 45 13.501 -7.928 2.854 1.00 0.00 C ATOM 767 CD GLU A 45 14.828 -8.625 3.077 1.00 0.00 C ATOM 768 OE1 GLU A 45 15.251 -8.731 4.248 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.441 -9.068 2.084 1.00 0.00 O ATOM 0 H GLU A 45 11.499 -6.495 3.027 1.00 0.00 H new ATOM 0 HA GLU A 45 11.196 -8.699 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.104 -8.788 4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.576 -9.855 2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.442 -7.590 1.820 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.451 -7.039 3.483 1.00 0.00 H new ATOM 776 N ASN A 46 8.999 -8.571 3.698 1.00 0.00 N ATOM 777 CA ASN A 46 7.800 -9.206 4.211 1.00 0.00 C ATOM 778 C ASN A 46 6.775 -9.305 3.085 1.00 0.00 C ATOM 779 O ASN A 46 5.949 -10.217 3.041 1.00 0.00 O ATOM 780 CB ASN A 46 7.225 -8.380 5.358 1.00 0.00 C ATOM 781 CG ASN A 46 7.835 -8.710 6.702 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.878 -9.360 6.788 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.174 -8.258 7.764 1.00 0.00 N ATOM 0 H ASN A 46 9.127 -7.604 3.997 1.00 0.00 H new ATOM 0 HA ASN A 46 8.042 -10.202 4.581 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.380 -7.322 5.147 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.148 -8.541 5.407 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.527 -8.445 8.702 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.314 -7.724 7.640 1.00 0.00 H new ATOM 790 N LEU A 47 6.853 -8.329 2.184 1.00 0.00 N ATOM 791 CA LEU A 47 5.960 -8.246 1.036 1.00 0.00 C ATOM 792 C LEU A 47 6.457 -9.123 -0.106 1.00 0.00 C ATOM 793 O LEU A 47 6.192 -8.840 -1.274 1.00 0.00 O ATOM 794 CB LEU A 47 5.856 -6.817 0.520 1.00 0.00 C ATOM 795 CG LEU A 47 6.382 -5.720 1.442 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.860 -4.553 0.618 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.328 -5.262 2.428 1.00 0.00 C ATOM 0 H LEU A 47 7.538 -7.574 2.231 1.00 0.00 H new ATOM 0 HA LEU A 47 4.982 -8.589 1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.395 -6.756 -0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.808 -6.608 0.304 1.00 0.00 H new ATOM 0 HG LEU A 47 7.212 -6.132 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.235 -3.771 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.659 -4.880 -0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.032 -4.162 0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.742 -4.481 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.468 -4.870 1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.015 -6.105 3.044 1.00 0.00 H new ATOM 809 N SER A 48 7.183 -10.171 0.226 1.00 0.00 N ATOM 810 CA SER A 48 7.707 -11.079 -0.784 1.00 0.00 C ATOM 811 C SER A 48 6.558 -11.724 -1.546 1.00 0.00 C ATOM 812 O SER A 48 6.497 -11.656 -2.774 1.00 0.00 O ATOM 813 CB SER A 48 8.578 -12.153 -0.136 1.00 0.00 C ATOM 814 OG SER A 48 7.867 -12.850 0.872 1.00 0.00 O ATOM 0 H SER A 48 7.426 -10.418 1.185 1.00 0.00 H new ATOM 0 HA SER A 48 8.322 -10.510 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.919 -12.856 -0.896 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.467 -11.693 0.295 1.00 0.00 H new ATOM 0 HG SER A 48 8.447 -13.533 1.269 1.00 0.00 H new ATOM 820 N GLY A 49 5.635 -12.332 -0.805 1.00 0.00 N ATOM 821 CA GLY A 49 4.484 -12.959 -1.426 1.00 0.00 C ATOM 822 C GLY A 49 3.476 -11.939 -1.932 1.00 0.00 C ATOM 823 O GLY A 49 2.430 -12.301 -2.467 1.00 0.00 O ATOM 0 H GLY A 49 5.665 -12.401 0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.816 -13.582 -2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.000 -13.619 -0.706 1.00 0.00 H new ATOM 827 N CYS A 50 3.803 -10.660 -1.761 1.00 0.00 N ATOM 828 CA CYS A 50 2.953 -9.565 -2.193 1.00 0.00 C ATOM 829 C CYS A 50 3.374 -9.073 -3.572 1.00 0.00 C ATOM 830 O CYS A 50 3.070 -7.952 -3.968 1.00 0.00 O ATOM 831 CB CYS A 50 3.108 -8.445 -1.199 1.00 0.00 C ATOM 832 SG CYS A 50 2.249 -8.713 0.368 1.00 0.00 S ATOM 0 H CYS A 50 4.670 -10.358 -1.316 1.00 0.00 H new ATOM 0 HA CYS A 50 1.918 -9.901 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.169 -8.299 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.739 -7.523 -1.648 1.00 0.00 H new ATOM 0 HG CYS A 50 2.448 -7.695 1.151 1.00 0.00 H new ATOM 838 N SER A 51 4.080 -9.934 -4.280 1.00 0.00 N ATOM 839 CA SER A 51 4.576 -9.639 -5.626 1.00 0.00 C ATOM 840 C SER A 51 3.565 -8.808 -6.424 1.00 0.00 C ATOM 841 O SER A 51 3.934 -7.876 -7.141 1.00 0.00 O ATOM 842 CB SER A 51 4.881 -10.938 -6.371 1.00 0.00 C ATOM 843 OG SER A 51 5.201 -10.678 -7.725 1.00 0.00 O ATOM 0 H SER A 51 4.331 -10.864 -3.943 1.00 0.00 H new ATOM 0 HA SER A 51 5.491 -9.056 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.712 -11.453 -5.889 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.020 -11.604 -6.318 1.00 0.00 H new ATOM 0 HG SER A 51 5.394 -11.522 -8.183 1.00 0.00 H new ATOM 849 N ALA A 52 2.289 -9.129 -6.254 1.00 0.00 N ATOM 850 CA ALA A 52 1.219 -8.390 -6.920 1.00 0.00 C ATOM 851 C ALA A 52 1.117 -7.003 -6.301 1.00 0.00 C ATOM 852 O ALA A 52 1.161 -5.980 -6.989 1.00 0.00 O ATOM 853 CB ALA A 52 -0.098 -9.134 -6.791 1.00 0.00 C ATOM 0 H ALA A 52 1.968 -9.895 -5.662 1.00 0.00 H new ATOM 0 HA ALA A 52 1.446 -8.295 -7.982 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.885 -8.570 -7.292 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.007 -10.118 -7.251 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.349 -9.249 -5.737 1.00 0.00 H new ATOM 859 N VAL A 53 1.001 -6.988 -4.980 1.00 0.00 N ATOM 860 CA VAL A 53 0.924 -5.750 -4.224 1.00 0.00 C ATOM 861 C VAL A 53 2.087 -4.840 -4.592 1.00 0.00 C ATOM 862 O VAL A 53 1.903 -3.677 -4.977 1.00 0.00 O ATOM 863 CB VAL A 53 0.997 -6.059 -2.712 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.986 -4.799 -1.856 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.120 -7.005 -2.312 1.00 0.00 C ATOM 0 H VAL A 53 0.958 -7.830 -4.407 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.018 -5.255 -4.460 1.00 0.00 H new ATOM 0 HB VAL A 53 1.954 -6.548 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.039 -5.074 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.844 -4.178 -2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.067 -4.242 -2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.055 -7.213 -1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.083 -6.546 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.025 -7.937 -2.870 1.00 0.00 H new ATOM 875 N LEU A 54 3.290 -5.392 -4.496 1.00 0.00 N ATOM 876 CA LEU A 54 4.484 -4.650 -4.837 1.00 0.00 C ATOM 877 C LEU A 54 4.387 -4.158 -6.264 1.00 0.00 C ATOM 878 O LEU A 54 4.848 -3.073 -6.582 1.00 0.00 O ATOM 879 CB LEU A 54 5.727 -5.528 -4.693 1.00 0.00 C ATOM 880 CG LEU A 54 5.983 -6.102 -3.301 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.111 -7.125 -3.351 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.308 -4.991 -2.319 1.00 0.00 C ATOM 0 H LEU A 54 3.458 -6.349 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 54 4.569 -3.804 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.646 -6.356 -5.397 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.598 -4.942 -4.989 1.00 0.00 H new ATOM 0 HG LEU A 54 5.078 -6.604 -2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.283 -7.526 -2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.837 -7.936 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.021 -6.646 -3.711 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.487 -5.418 -1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.200 -4.460 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.470 -4.296 -2.266 1.00 0.00 H new ATOM 894 N ALA A 55 3.795 -4.978 -7.121 1.00 0.00 N ATOM 895 CA ALA A 55 3.658 -4.632 -8.524 1.00 0.00 C ATOM 896 C ALA A 55 2.778 -3.407 -8.749 1.00 0.00 C ATOM 897 O ALA A 55 3.092 -2.590 -9.623 1.00 0.00 O ATOM 898 CB ALA A 55 3.131 -5.817 -9.324 1.00 0.00 C ATOM 0 H ALA A 55 3.403 -5.885 -6.868 1.00 0.00 H new ATOM 0 HA ALA A 55 4.656 -4.376 -8.878 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.036 -5.535 -10.373 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.824 -6.654 -9.235 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.155 -6.112 -8.938 1.00 0.00 H new ATOM 904 N GLU A 56 1.680 -3.239 -7.988 1.00 0.00 N ATOM 905 CA GLU A 56 0.855 -2.069 -8.226 1.00 0.00 C ATOM 906 C GLU A 56 1.617 -0.861 -7.718 1.00 0.00 C ATOM 907 O GLU A 56 1.610 0.200 -8.337 1.00 0.00 O ATOM 908 CB GLU A 56 -0.513 -2.158 -7.536 1.00 0.00 C ATOM 909 CG GLU A 56 -0.658 -1.219 -6.355 1.00 0.00 C ATOM 910 CD GLU A 56 -2.064 -1.210 -5.780 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.926 -1.943 -6.310 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.300 -0.475 -4.799 1.00 0.00 O ATOM 0 H GLU A 56 1.366 -3.866 -7.247 1.00 0.00 H new ATOM 0 HA GLU A 56 0.653 -1.993 -9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.293 -1.936 -8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.674 -3.182 -7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.046 -1.511 -5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.390 -0.209 -6.665 1.00 0.00 H new ATOM 919 N TRP A 57 2.290 -1.042 -6.579 1.00 0.00 N ATOM 920 CA TRP A 57 3.065 0.033 -5.983 1.00 0.00 C ATOM 921 C TRP A 57 4.108 0.547 -6.968 1.00 0.00 C ATOM 922 O TRP A 57 4.092 1.719 -7.335 1.00 0.00 O ATOM 923 CB TRP A 57 3.725 -0.430 -4.679 1.00 0.00 C ATOM 924 CG TRP A 57 4.358 0.698 -3.919 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.661 0.796 -3.535 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.716 1.898 -3.464 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.876 1.989 -2.914 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.700 2.684 -2.851 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.406 2.392 -3.530 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.424 3.935 -2.307 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.133 3.633 -2.987 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.141 4.392 -2.383 1.00 0.00 C ATOM 0 H TRP A 57 2.310 -1.919 -6.059 1.00 0.00 H new ATOM 0 HA TRP A 57 2.388 0.853 -5.743 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.977 -0.913 -4.049 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.483 -1.180 -4.906 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.413 0.039 -3.699 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.773 2.313 -2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.623 1.813 -3.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.200 4.524 -1.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.127 4.023 -3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.898 5.359 -1.968 1.00 0.00 H new ATOM 943 N LYS A 58 5.001 -0.335 -7.419 1.00 0.00 N ATOM 944 CA LYS A 58 6.030 0.071 -8.377 1.00 0.00 C ATOM 945 C LYS A 58 5.397 0.796 -9.557 1.00 0.00 C ATOM 946 O LYS A 58 5.803 1.904 -9.907 1.00 0.00 O ATOM 947 CB LYS A 58 6.877 -1.094 -8.885 1.00 0.00 C ATOM 948 CG LYS A 58 6.225 -2.434 -8.760 1.00 0.00 C ATOM 949 CD LYS A 58 6.641 -3.354 -9.900 1.00 0.00 C ATOM 950 CE LYS A 58 5.938 -2.986 -11.198 1.00 0.00 C ATOM 951 NZ LYS A 58 6.662 -3.513 -12.390 1.00 0.00 N ATOM 0 H LYS A 58 5.034 -1.316 -7.143 1.00 0.00 H new ATOM 0 HA LYS A 58 6.700 0.741 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.122 -0.919 -9.933 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.818 -1.109 -8.336 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.496 -2.886 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.141 -2.316 -8.760 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.720 -3.296 -10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.409 -4.386 -9.639 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.922 -3.381 -11.186 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.857 -1.902 -11.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.152 -3.241 -13.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.623 -3.116 -12.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.717 -4.550 -12.332 1.00 0.00 H new ATOM 965 N ARG A 59 4.385 0.173 -10.168 1.00 0.00 N ATOM 966 CA ARG A 59 3.699 0.788 -11.293 1.00 0.00 C ATOM 967 C ARG A 59 3.243 2.198 -10.920 1.00 0.00 C ATOM 968 O ARG A 59 3.175 3.086 -11.768 1.00 0.00 O ATOM 969 CB ARG A 59 2.493 -0.061 -11.703 1.00 0.00 C ATOM 970 CG ARG A 59 2.867 -1.383 -12.350 1.00 0.00 C ATOM 971 CD ARG A 59 1.641 -2.257 -12.568 1.00 0.00 C ATOM 972 NE ARG A 59 1.994 -3.660 -12.769 1.00 0.00 N ATOM 973 CZ ARG A 59 1.163 -4.675 -12.535 1.00 0.00 C ATOM 974 NH1 ARG A 59 -0.081 -4.448 -12.122 1.00 0.00 N ATOM 975 NH2 ARG A 59 1.573 -5.921 -12.721 1.00 0.00 N ATOM 0 H ARG A 59 4.031 -0.746 -9.902 1.00 0.00 H new ATOM 0 HA ARG A 59 4.389 0.850 -12.135 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.883 -0.258 -10.822 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.876 0.511 -12.396 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.358 -1.197 -13.305 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.584 -1.909 -11.720 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.977 -2.170 -11.708 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.088 -1.895 -13.435 1.00 0.00 H new ATOM 0 HE ARG A 59 2.931 -3.875 -13.108 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.405 -3.491 -11.982 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.711 -5.231 -11.945 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.524 -6.102 -13.043 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.938 -6.699 -12.542 1.00 0.00 H new ATOM 989 N ARG A 60 2.934 2.387 -9.638 1.00 0.00 N ATOM 990 CA ARG A 60 2.477 3.679 -9.129 1.00 0.00 C ATOM 991 C ARG A 60 3.653 4.577 -8.754 1.00 0.00 C ATOM 992 O ARG A 60 3.573 5.801 -8.858 1.00 0.00 O ATOM 993 CB ARG A 60 1.565 3.466 -7.913 1.00 0.00 C ATOM 994 CG ARG A 60 0.096 3.747 -8.191 1.00 0.00 C ATOM 995 CD ARG A 60 -0.809 2.914 -7.298 1.00 0.00 C ATOM 996 NE ARG A 60 -1.862 3.719 -6.682 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.681 4.466 -5.594 1.00 0.00 C ATOM 998 NH1 ARG A 60 -0.489 4.526 -5.013 1.00 0.00 N ATOM 999 NH2 ARG A 60 -2.689 5.161 -5.085 1.00 0.00 N ATOM 0 H ARG A 60 2.993 1.656 -8.929 1.00 0.00 H new ATOM 0 HA ARG A 60 1.916 4.177 -9.920 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.670 2.437 -7.568 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.901 4.111 -7.101 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.109 4.806 -8.033 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.125 3.532 -9.237 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.261 2.114 -7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.212 2.440 -6.519 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.788 3.708 -7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.294 3.999 -5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.356 5.100 -4.180 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.608 5.125 -5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.546 5.732 -4.252 1.00 0.00 H new