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+ -154:sc= -7.49! (180deg=-9.49!) USER MOD Single : A 21 ASN : amide:sc= 0.142 X(o=0.14,f=-0.089) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.0935 (180deg=-0.513) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.309 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 46 ASN : amide:sc= -3.12! C(o=-3.1!,f=-3.5!) USER MOD Single : A 48 SER OG : rot -93:sc= -0.219 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.906 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 -2.193 -1.557 -2.001 1.00 0.00 N ATOM 195 CA ARG A 12 -0.860 -2.152 -2.118 1.00 0.00 C ATOM 196 C ARG A 12 0.243 -1.095 -1.978 1.00 0.00 C ATOM 197 O ARG A 12 0.610 -0.415 -2.935 1.00 0.00 O ATOM 198 CB ARG A 12 -0.764 -2.908 -3.454 1.00 0.00 C ATOM 199 CG ARG A 12 -1.925 -3.875 -3.658 1.00 0.00 C ATOM 200 CD ARG A 12 -2.870 -3.390 -4.743 1.00 0.00 C ATOM 201 NE ARG A 12 -4.043 -4.251 -4.878 1.00 0.00 N ATOM 202 CZ ARG A 12 -5.302 -3.816 -4.825 1.00 0.00 C ATOM 203 NH1 ARG A 12 -5.568 -2.530 -4.618 1.00 0.00 N ATOM 204 NH2 ARG A 12 -6.300 -4.671 -4.974 1.00 0.00 N ATOM 0 HA ARG A 12 -0.709 -2.859 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.744 -2.190 -4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.176 -3.459 -3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.538 -4.859 -3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.472 -3.990 -2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.192 -2.374 -4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.339 -3.350 -5.694 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.889 -5.249 -5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.805 -1.864 -4.498 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.535 -2.209 -4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.105 -5.660 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.264 -4.341 -4.934 1.00 0.00 H new ATOM 218 N ILE A 13 0.739 -0.965 -0.747 1.00 0.00 N ATOM 219 CA ILE A 13 1.782 0.000 -0.393 1.00 0.00 C ATOM 220 C ILE A 13 1.277 1.440 -0.468 1.00 0.00 C ATOM 221 O ILE A 13 1.090 1.994 -1.551 1.00 0.00 O ATOM 222 CB ILE A 13 3.042 -0.096 -1.269 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.439 -1.540 -1.571 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.194 0.623 -0.574 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.035 -2.278 -0.390 1.00 0.00 C ATOM 0 H ILE A 13 0.425 -1.532 0.041 1.00 0.00 H new ATOM 0 HA ILE A 13 2.048 -0.263 0.631 1.00 0.00 H new ATOM 0 HB ILE A 13 2.816 0.379 -2.224 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.559 -2.082 -1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.159 -1.544 -2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.090 0.557 -1.192 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.932 1.670 -0.425 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.385 0.156 0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.290 -3.295 -0.687 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.935 -1.762 -0.055 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.310 -2.309 0.423 1.00 0.00 H new ATOM 237 N VAL A 14 1.045 2.029 0.697 1.00 0.00 N ATOM 238 CA VAL A 14 0.549 3.401 0.780 1.00 0.00 C ATOM 239 C VAL A 14 1.680 4.406 1.003 1.00 0.00 C ATOM 240 O VAL A 14 1.518 5.595 0.728 1.00 0.00 O ATOM 241 CB VAL A 14 -0.527 3.565 1.890 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.324 2.552 2.990 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.533 4.967 2.488 1.00 0.00 C ATOM 0 H VAL A 14 1.192 1.579 1.601 1.00 0.00 H new ATOM 0 HA VAL A 14 0.085 3.612 -0.183 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.492 3.397 1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.089 2.687 3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.398 1.546 2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.662 2.690 3.434 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.302 5.031 3.258 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.441 5.179 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.743 5.696 1.705 1.00 0.00 H new ATOM 253 N ASP A 15 2.820 3.942 1.501 1.00 0.00 N ATOM 254 CA ASP A 15 3.947 4.835 1.753 1.00 0.00 C ATOM 255 C ASP A 15 5.210 4.022 1.962 1.00 0.00 C ATOM 256 O ASP A 15 5.148 2.801 1.996 1.00 0.00 O ATOM 257 CB ASP A 15 3.677 5.733 2.962 1.00 0.00 C ATOM 258 CG ASP A 15 4.505 7.003 2.933 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.332 7.803 1.989 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.328 7.197 3.852 1.00 0.00 O ATOM 0 H ASP A 15 2.989 2.964 1.736 1.00 0.00 H new ATOM 0 HA ASP A 15 4.080 5.480 0.884 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.619 5.993 2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.894 5.182 3.877 1.00 0.00 H new ATOM 265 N GLU A 16 6.363 4.672 2.039 1.00 0.00 N ATOM 266 CA GLU A 16 7.602 3.927 2.193 1.00 0.00 C ATOM 267 C GLU A 16 8.702 4.735 2.883 1.00 0.00 C ATOM 268 O GLU A 16 8.788 5.956 2.745 1.00 0.00 O ATOM 269 CB GLU A 16 8.078 3.434 0.819 1.00 0.00 C ATOM 270 CG GLU A 16 7.406 4.147 -0.344 1.00 0.00 C ATOM 271 CD GLU A 16 7.604 5.651 -0.300 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.771 6.094 -0.242 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.593 6.385 -0.324 1.00 0.00 O ATOM 0 H GLU A 16 6.466 5.686 1.999 1.00 0.00 H new ATOM 0 HA GLU A 16 7.393 3.077 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.157 3.572 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.887 2.364 0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.804 3.759 -1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.339 3.924 -0.334 1.00 0.00 H new ATOM 280 N LYS A 17 9.576 4.007 3.575 1.00 0.00 N ATOM 281 CA LYS A 17 10.734 4.568 4.258 1.00 0.00 C ATOM 282 C LYS A 17 12.015 3.946 3.716 1.00 0.00 C ATOM 283 O LYS A 17 12.229 2.717 3.843 1.00 0.00 O ATOM 284 CB LYS A 17 10.710 4.275 5.747 1.00 0.00 C ATOM 285 CG LYS A 17 10.021 5.328 6.596 1.00 0.00 C ATOM 286 CD LYS A 17 8.672 4.861 7.125 1.00 0.00 C ATOM 287 CE LYS A 17 8.579 3.344 7.261 1.00 0.00 C ATOM 288 NZ LYS A 17 8.086 2.700 6.005 1.00 0.00 N ATOM 0 H LYS A 17 9.496 2.995 3.677 1.00 0.00 H new ATOM 0 HA LYS A 17 10.701 5.644 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.212 3.319 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.736 4.162 6.097 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.665 5.592 7.435 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.882 6.233 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.490 5.319 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.885 5.209 6.456 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.560 2.942 7.514 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.910 3.094 8.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.626 1.796 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.401 3.328 5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.888 2.527 5.366 1.00 0.00 H new ATOM 302 N LEU A 18 12.873 4.800 3.171 1.00 0.00 N ATOM 303 CA LEU A 18 14.162 4.377 2.655 1.00 0.00 C ATOM 304 C LEU A 18 15.265 4.868 3.582 1.00 0.00 C ATOM 305 O LEU A 18 15.024 5.701 4.456 1.00 0.00 O ATOM 306 CB LEU A 18 14.406 4.911 1.238 1.00 0.00 C ATOM 307 CG LEU A 18 13.168 5.031 0.349 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.516 5.754 -0.945 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.592 3.654 0.053 1.00 0.00 C ATOM 0 H LEU A 18 12.693 5.800 3.076 1.00 0.00 H new ATOM 0 HA LEU A 18 14.167 3.288 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.871 5.894 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.124 4.257 0.742 1.00 0.00 H new ATOM 0 HG LEU A 18 12.413 5.613 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.626 5.833 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.887 6.753 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.285 5.195 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.711 3.757 -0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.340 3.049 -0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.312 3.168 0.988 1.00 0.00 H new ATOM 321 N ASP A 19 16.471 4.353 3.394 1.00 0.00 N ATOM 322 CA ASP A 19 17.600 4.749 4.231 1.00 0.00 C ATOM 323 C ASP A 19 18.498 5.762 3.511 1.00 0.00 C ATOM 324 O ASP A 19 18.108 6.336 2.494 1.00 0.00 O ATOM 325 CB ASP A 19 18.392 3.510 4.661 1.00 0.00 C ATOM 326 CG ASP A 19 19.076 2.815 3.500 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.067 3.372 2.383 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.622 1.711 3.711 1.00 0.00 O ATOM 0 H ASP A 19 16.695 3.665 2.675 1.00 0.00 H new ATOM 0 HA ASP A 19 17.214 5.240 5.124 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.142 3.801 5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.719 2.808 5.153 1.00 0.00 H new ATOM 333 N ARG A 20 19.696 5.983 4.047 1.00 0.00 N ATOM 334 CA ARG A 20 20.636 6.935 3.456 1.00 0.00 C ATOM 335 C ARG A 20 21.260 6.391 2.168 1.00 0.00 C ATOM 336 O ARG A 20 21.869 7.134 1.400 1.00 0.00 O ATOM 337 CB ARG A 20 21.738 7.295 4.462 1.00 0.00 C ATOM 338 CG ARG A 20 22.526 6.102 4.981 1.00 0.00 C ATOM 339 CD ARG A 20 23.091 6.364 6.368 1.00 0.00 C ATOM 340 NE ARG A 20 23.577 5.136 7.002 1.00 0.00 N ATOM 341 CZ ARG A 20 24.860 4.875 7.241 1.00 0.00 C ATOM 342 NH1 ARG A 20 25.802 5.754 6.917 1.00 0.00 N ATOM 343 NH2 ARG A 20 25.205 3.726 7.809 1.00 0.00 N ATOM 0 H ARG A 20 20.039 5.518 4.887 1.00 0.00 H new ATOM 0 HA ARG A 20 20.074 7.834 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.429 7.995 3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.286 7.813 5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.881 5.224 5.010 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.340 5.876 4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.907 7.083 6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.321 6.815 6.994 1.00 0.00 H new ATOM 0 HE ARG A 20 22.888 4.436 7.278 1.00 0.00 H new ATOM 0 HH11 ARG A 20 25.545 6.639 6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.782 5.544 7.105 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.488 3.046 8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.187 3.523 7.993 1.00 0.00 H new ATOM 357 N ASN A 21 21.113 5.090 1.950 1.00 0.00 N ATOM 358 CA ASN A 21 21.659 4.443 0.786 1.00 0.00 C ATOM 359 C ASN A 21 20.606 4.306 -0.303 1.00 0.00 C ATOM 360 O ASN A 21 20.910 3.935 -1.436 1.00 0.00 O ATOM 361 CB ASN A 21 22.175 3.071 1.184 1.00 0.00 C ATOM 362 CG ASN A 21 22.933 3.088 2.493 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.863 3.873 2.680 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.532 2.217 3.411 1.00 0.00 N ATOM 0 H ASN A 21 20.611 4.464 2.580 1.00 0.00 H new ATOM 0 HA ASN A 21 22.474 5.049 0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.335 2.381 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.826 2.690 0.397 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.000 2.179 4.317 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.756 1.586 3.211 1.00 0.00 H new ATOM 371 N GLY A 22 19.364 4.602 0.051 1.00 0.00 N ATOM 372 CA GLY A 22 18.282 4.498 -0.892 1.00 0.00 C ATOM 373 C GLY A 22 17.694 3.103 -0.924 1.00 0.00 C ATOM 374 O GLY A 22 17.031 2.714 -1.888 1.00 0.00 O ATOM 0 H GLY A 22 19.090 4.914 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.503 5.215 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.640 4.764 -1.887 1.00 0.00 H new ATOM 378 N ALA A 23 17.942 2.359 0.143 1.00 0.00 N ATOM 379 CA ALA A 23 17.450 1.007 0.284 1.00 0.00 C ATOM 380 C ALA A 23 16.165 1.026 1.084 1.00 0.00 C ATOM 381 O ALA A 23 16.088 1.651 2.140 1.00 0.00 O ATOM 382 CB ALA A 23 18.495 0.141 0.962 1.00 0.00 C ATOM 0 H ALA A 23 18.494 2.683 0.937 1.00 0.00 H new ATOM 0 HA ALA A 23 17.248 0.584 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.115 -0.876 1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.404 0.130 0.361 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.718 0.545 1.949 1.00 0.00 H new ATOM 388 N VAL A 24 15.154 0.357 0.576 1.00 0.00 N ATOM 389 CA VAL A 24 13.866 0.318 1.240 1.00 0.00 C ATOM 390 C VAL A 24 13.912 -0.545 2.490 1.00 0.00 C ATOM 391 O VAL A 24 14.027 -1.765 2.407 1.00 0.00 O ATOM 392 CB VAL A 24 12.789 -0.202 0.289 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.417 -0.104 0.932 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.850 0.576 -1.017 1.00 0.00 C ATOM 0 H VAL A 24 15.197 -0.169 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 24 13.619 1.337 1.538 1.00 0.00 H new ATOM 0 HB VAL A 24 12.971 -1.255 0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.663 -0.479 0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.400 -0.700 1.845 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.202 0.937 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.082 0.206 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.680 1.634 -0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.832 0.446 -1.473 1.00 0.00 H new ATOM 404 N LYS A 25 13.831 0.093 3.653 1.00 0.00 N ATOM 405 CA LYS A 25 13.876 -0.633 4.912 1.00 0.00 C ATOM 406 C LYS A 25 12.484 -0.911 5.453 1.00 0.00 C ATOM 407 O LYS A 25 12.286 -1.886 6.180 1.00 0.00 O ATOM 408 CB LYS A 25 14.695 0.129 5.954 1.00 0.00 C ATOM 409 CG LYS A 25 16.187 0.137 5.660 1.00 0.00 C ATOM 410 CD LYS A 25 16.921 -0.936 6.455 1.00 0.00 C ATOM 411 CE LYS A 25 16.907 -2.278 5.736 1.00 0.00 C ATOM 412 NZ LYS A 25 17.654 -2.228 4.447 1.00 0.00 N ATOM 0 H LYS A 25 13.735 1.104 3.748 1.00 0.00 H new ATOM 0 HA LYS A 25 14.359 -1.589 4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.337 1.157 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.528 -0.317 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.349 -0.024 4.594 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.601 1.116 5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.952 -0.624 6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.457 -1.044 7.436 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.346 -3.039 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.876 -2.577 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.973 -3.185 4.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.032 -1.860 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.480 -1.604 4.548 1.00 0.00 H new ATOM 426 N LEU A 26 11.511 -0.062 5.123 1.00 0.00 N ATOM 427 CA LEU A 26 10.152 -0.279 5.632 1.00 0.00 C ATOM 428 C LEU A 26 9.091 0.297 4.717 1.00 0.00 C ATOM 429 O LEU A 26 9.368 1.196 3.943 1.00 0.00 O ATOM 430 CB LEU A 26 10.018 0.365 7.008 1.00 0.00 C ATOM 431 CG LEU A 26 9.986 -0.604 8.183 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.282 0.136 9.480 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.637 -1.301 8.259 1.00 0.00 C ATOM 0 H LEU A 26 11.628 0.757 4.526 1.00 0.00 H new ATOM 0 HA LEU A 26 9.996 -1.356 5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.850 1.054 7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.105 0.960 7.025 1.00 0.00 H new ATOM 0 HG LEU A 26 10.754 -1.363 8.034 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.257 -0.566 10.313 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.270 0.593 9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.532 0.911 9.636 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.630 -1.990 9.104 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.850 -0.558 8.391 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.462 -1.856 7.337 1.00 0.00 H new ATOM 445 N TYR A 27 7.869 -0.232 4.796 1.00 0.00 N ATOM 446 CA TYR A 27 6.756 0.245 3.966 1.00 0.00 C ATOM 447 C TYR A 27 5.498 0.436 4.812 1.00 0.00 C ATOM 448 O TYR A 27 5.256 -0.306 5.765 1.00 0.00 O ATOM 449 CB TYR A 27 6.375 -0.772 2.881 1.00 0.00 C ATOM 450 CG TYR A 27 7.335 -0.917 1.735 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.469 0.070 0.779 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.082 -2.067 1.601 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.336 -0.083 -0.282 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.945 -2.244 0.548 1.00 0.00 C ATOM 455 CZ TYR A 27 9.076 -1.245 -0.396 1.00 0.00 C ATOM 456 OH TYR A 27 9.936 -1.412 -1.458 1.00 0.00 O ATOM 0 H TYR A 27 7.622 -0.994 5.428 1.00 0.00 H new ATOM 0 HA TYR A 27 7.096 1.179 3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.257 -1.747 3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.401 -0.493 2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.886 0.975 0.864 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.986 -2.847 2.342 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.436 0.700 -1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.516 -3.156 0.459 1.00 0.00 H new ATOM 0 HH TYR A 27 10.379 -2.283 -1.386 1.00 0.00 H new ATOM 466 N ARG A 28 4.687 1.403 4.420 1.00 0.00 N ATOM 467 CA ARG A 28 3.421 1.686 5.078 1.00 0.00 C ATOM 468 C ARG A 28 2.279 1.126 4.247 1.00 0.00 C ATOM 469 O ARG A 28 2.173 1.431 3.049 1.00 0.00 O ATOM 470 CB ARG A 28 3.217 3.193 5.239 1.00 0.00 C ATOM 471 CG ARG A 28 1.800 3.582 5.646 1.00 0.00 C ATOM 472 CD ARG A 28 1.727 5.016 6.136 1.00 0.00 C ATOM 473 NE ARG A 28 0.353 5.502 6.210 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.022 6.564 6.918 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.873 7.271 7.597 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.297 6.922 6.945 1.00 0.00 N ATOM 0 H ARG A 28 4.888 2.018 3.632 1.00 0.00 H new ATOM 0 HA ARG A 28 3.437 1.221 6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.916 3.567 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.463 3.686 4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.130 3.454 4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.451 2.912 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.189 5.086 7.121 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.302 5.657 5.468 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.363 4.997 5.687 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.857 7.001 7.578 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.577 8.084 8.137 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.989 6.384 6.424 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.587 7.736 7.487 1.00 0.00 H new ATOM 490 N ILE A 29 1.447 0.302 4.888 1.00 0.00 N ATOM 491 CA ILE A 29 0.301 -0.328 4.234 1.00 0.00 C ATOM 492 C ILE A 29 -1.004 0.041 4.948 1.00 0.00 C ATOM 493 O ILE A 29 -1.150 -0.193 6.149 1.00 0.00 O ATOM 494 CB ILE A 29 0.443 -1.863 4.226 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.791 -2.283 3.617 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.718 -2.496 3.472 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.786 -2.373 2.104 1.00 0.00 C ATOM 0 H ILE A 29 1.549 0.054 5.872 1.00 0.00 H new ATOM 0 HA ILE A 29 0.273 0.038 3.208 1.00 0.00 H new ATOM 0 HB ILE A 29 0.418 -2.219 5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.555 -1.569 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.076 -3.252 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.605 -3.580 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.656 -2.228 3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.725 -2.134 2.444 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.773 -2.675 1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.048 -3.109 1.786 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.533 -1.400 1.682 1.00 0.00 H new ATOM 509 N ARG A 30 -1.955 0.594 4.198 1.00 0.00 N ATOM 510 CA ARG A 30 -3.248 0.986 4.747 1.00 0.00 C ATOM 511 C ARG A 30 -4.298 -0.089 4.476 1.00 0.00 C ATOM 512 O ARG A 30 -4.334 -0.679 3.397 1.00 0.00 O ATOM 513 CB ARG A 30 -3.696 2.324 4.140 1.00 0.00 C ATOM 514 CG ARG A 30 -3.064 3.543 4.801 1.00 0.00 C ATOM 515 CD ARG A 30 -4.066 4.668 5.014 1.00 0.00 C ATOM 516 NE ARG A 30 -3.709 5.868 4.254 1.00 0.00 N ATOM 517 CZ ARG A 30 -3.900 7.116 4.688 1.00 0.00 C ATOM 518 NH1 ARG A 30 -4.466 7.344 5.869 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.530 8.143 3.933 1.00 0.00 N ATOM 0 H ARG A 30 -1.851 0.781 3.201 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.143 1.102 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.451 2.330 3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.780 2.402 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.637 3.253 5.761 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.242 3.904 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.059 4.331 4.716 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.118 4.912 6.075 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.287 5.742 3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.759 6.561 6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.607 8.302 6.191 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.100 7.978 3.023 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.675 9.097 4.263 1.00 0.00 H new ATOM 668 N ASP A 39 -4.103 1.772 9.532 1.00 0.00 N ATOM 669 CA ASP A 39 -2.853 1.539 8.810 1.00 0.00 C ATOM 670 C ASP A 39 -1.734 1.076 9.739 1.00 0.00 C ATOM 671 O ASP A 39 -1.641 1.510 10.887 1.00 0.00 O ATOM 672 CB ASP A 39 -2.430 2.810 8.057 1.00 0.00 C ATOM 673 CG ASP A 39 -1.805 3.865 8.951 1.00 0.00 C ATOM 674 OD1 ASP A 39 -0.716 3.606 9.506 1.00 0.00 O ATOM 675 OD2 ASP A 39 -2.404 4.952 9.095 1.00 0.00 O ATOM 0 HA ASP A 39 -3.033 0.739 8.092 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.719 2.540 7.276 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.302 3.236 7.561 1.00 0.00 H new ATOM 680 N THR A 40 -0.867 0.210 9.224 1.00 0.00 N ATOM 681 CA THR A 40 0.263 -0.295 9.990 1.00 0.00 C ATOM 682 C THR A 40 1.495 -0.350 9.100 1.00 0.00 C ATOM 683 O THR A 40 1.396 -0.199 7.884 1.00 0.00 O ATOM 684 CB THR A 40 -0.027 -1.687 10.562 1.00 0.00 C ATOM 685 OG1 THR A 40 1.159 -2.463 10.639 1.00 0.00 O ATOM 686 CG2 THR A 40 -1.033 -2.473 9.753 1.00 0.00 C ATOM 0 H THR A 40 -0.928 -0.157 8.274 1.00 0.00 H new ATOM 0 HA THR A 40 0.439 0.382 10.826 1.00 0.00 H new ATOM 0 HB THR A 40 -0.443 -1.503 11.552 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.949 -3.346 11.008 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.190 -3.448 10.215 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.978 -1.930 9.721 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.658 -2.609 8.739 1.00 0.00 H new ATOM 694 N TRP A 41 2.653 -0.557 9.709 1.00 0.00 N ATOM 695 CA TRP A 41 3.896 -0.614 8.966 1.00 0.00 C ATOM 696 C TRP A 41 4.467 -2.028 8.956 1.00 0.00 C ATOM 697 O TRP A 41 4.390 -2.765 9.942 1.00 0.00 O ATOM 698 CB TRP A 41 4.898 0.386 9.553 1.00 0.00 C ATOM 699 CG TRP A 41 4.356 1.786 9.581 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.393 2.281 10.412 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.734 2.864 8.720 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.139 3.598 10.109 1.00 0.00 N ATOM 703 CE2 TRP A 41 3.957 3.980 9.077 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.650 2.987 7.677 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.075 5.207 8.429 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.768 4.202 7.027 1.00 0.00 C ATOM 707 CH2 TRP A 41 4.985 5.301 7.409 1.00 0.00 C ATOM 0 H TRP A 41 2.754 -0.688 10.715 1.00 0.00 H new ATOM 0 HA TRP A 41 3.697 -0.340 7.930 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.162 0.081 10.566 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.815 0.366 8.965 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.902 1.720 11.194 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.454 4.193 10.575 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.259 2.146 7.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.471 6.054 8.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.472 4.306 6.215 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.102 6.240 6.889 1.00 0.00 H new ATOM 718 N GLU A 42 5.055 -2.374 7.824 1.00 0.00 N ATOM 719 CA GLU A 42 5.669 -3.658 7.610 1.00 0.00 C ATOM 720 C GLU A 42 6.887 -3.505 6.712 1.00 0.00 C ATOM 721 O GLU A 42 6.861 -2.728 5.765 1.00 0.00 O ATOM 722 CB GLU A 42 4.699 -4.624 6.938 1.00 0.00 C ATOM 723 CG GLU A 42 3.219 -4.388 7.217 1.00 0.00 C ATOM 724 CD GLU A 42 2.644 -5.401 8.185 1.00 0.00 C ATOM 725 OE1 GLU A 42 3.211 -5.555 9.287 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.630 -6.043 7.840 1.00 0.00 O ATOM 0 H GLU A 42 5.116 -1.753 7.017 1.00 0.00 H new ATOM 0 HA GLU A 42 5.958 -4.054 8.583 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.857 -4.576 5.861 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.950 -5.637 7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.084 -3.385 7.622 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.664 -4.430 6.280 1.00 0.00 H new ATOM 733 N PRO A 43 7.965 -4.258 6.967 1.00 0.00 N ATOM 734 CA PRO A 43 9.163 -4.190 6.132 1.00 0.00 C ATOM 735 C PRO A 43 8.851 -4.522 4.671 1.00 0.00 C ATOM 736 O PRO A 43 7.720 -4.868 4.332 1.00 0.00 O ATOM 737 CB PRO A 43 10.113 -5.231 6.728 1.00 0.00 C ATOM 738 CG PRO A 43 9.551 -5.588 8.069 1.00 0.00 C ATOM 739 CD PRO A 43 8.087 -5.235 8.055 1.00 0.00 C ATOM 0 HA PRO A 43 9.591 -3.187 6.126 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.179 -6.110 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.122 -4.829 6.823 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.687 -6.650 8.271 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.069 -5.044 8.859 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.467 -6.113 7.874 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.770 -4.812 9.008 1.00 0.00 H new ATOM 747 N PRO A 44 9.867 -4.476 3.793 1.00 0.00 N ATOM 748 CA PRO A 44 9.718 -4.786 2.368 1.00 0.00 C ATOM 749 C PRO A 44 9.898 -6.262 2.076 1.00 0.00 C ATOM 750 O PRO A 44 9.207 -6.847 1.242 1.00 0.00 O ATOM 751 CB PRO A 44 10.862 -3.984 1.785 1.00 0.00 C ATOM 752 CG PRO A 44 11.939 -4.149 2.753 1.00 0.00 C ATOM 753 CD PRO A 44 11.273 -4.161 4.116 1.00 0.00 C ATOM 0 HA PRO A 44 8.731 -4.551 1.969 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.149 -4.356 0.801 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.592 -2.935 1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.485 -5.076 2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.660 -3.335 2.678 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.714 -4.909 4.774 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.366 -3.199 4.620 1.00 0.00 H new ATOM 761 N GLU A 45 10.856 -6.842 2.761 1.00 0.00 N ATOM 762 CA GLU A 45 11.169 -8.259 2.603 1.00 0.00 C ATOM 763 C GLU A 45 9.933 -9.110 2.880 1.00 0.00 C ATOM 764 O GLU A 45 9.741 -10.160 2.265 1.00 0.00 O ATOM 765 CB GLU A 45 12.308 -8.666 3.539 1.00 0.00 C ATOM 766 CG GLU A 45 13.691 -8.348 2.989 1.00 0.00 C ATOM 767 CD GLU A 45 14.657 -9.507 3.140 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.447 -10.339 4.047 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.624 -9.582 2.352 1.00 0.00 O ATOM 0 H GLU A 45 11.441 -6.357 3.441 1.00 0.00 H new ATOM 0 HA GLU A 45 11.488 -8.427 1.574 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.181 -8.158 4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.241 -9.736 3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.607 -8.084 1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.092 -7.476 3.505 1.00 0.00 H new ATOM 776 N ASN A 46 9.086 -8.642 3.794 1.00 0.00 N ATOM 777 CA ASN A 46 7.868 -9.341 4.129 1.00 0.00 C ATOM 778 C ASN A 46 6.955 -9.386 2.916 1.00 0.00 C ATOM 779 O ASN A 46 6.261 -10.376 2.676 1.00 0.00 O ATOM 780 CB ASN A 46 7.164 -8.623 5.272 1.00 0.00 C ATOM 781 CG ASN A 46 7.938 -8.665 6.572 1.00 0.00 C ATOM 782 OD1 ASN A 46 9.086 -9.108 6.615 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.308 -8.202 7.644 1.00 0.00 N ATOM 0 H ASN A 46 9.231 -7.776 4.313 1.00 0.00 H new ATOM 0 HA ASN A 46 8.110 -10.358 4.436 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.996 -7.583 4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.184 -9.074 5.426 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.775 -8.204 8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.356 -7.844 7.561 1.00 0.00 H new ATOM 790 N LEU A 47 6.950 -8.289 2.166 1.00 0.00 N ATOM 791 CA LEU A 47 6.117 -8.188 0.980 1.00 0.00 C ATOM 792 C LEU A 47 6.465 -9.262 -0.042 1.00 0.00 C ATOM 793 O LEU A 47 5.727 -9.459 -1.002 1.00 0.00 O ATOM 794 CB LEU A 47 6.219 -6.813 0.322 1.00 0.00 C ATOM 795 CG LEU A 47 6.583 -5.651 1.239 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.538 -4.358 0.460 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.657 -5.570 2.437 1.00 0.00 C ATOM 0 H LEU A 47 7.513 -7.461 2.360 1.00 0.00 H new ATOM 0 HA LEU A 47 5.091 -8.336 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.963 -6.868 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.263 -6.589 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 47 7.592 -5.820 1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.798 -3.528 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.249 -4.405 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.534 -4.206 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.949 -4.729 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.632 -5.429 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.724 -6.494 3.012 1.00 0.00 H new ATOM 809 N SER A 48 7.593 -9.955 0.134 1.00 0.00 N ATOM 810 CA SER A 48 7.966 -11.002 -0.813 1.00 0.00 C ATOM 811 C SER A 48 6.718 -11.800 -1.162 1.00 0.00 C ATOM 812 O SER A 48 6.330 -11.906 -2.325 1.00 0.00 O ATOM 813 CB SER A 48 9.039 -11.915 -0.213 1.00 0.00 C ATOM 814 OG SER A 48 8.532 -12.636 0.894 1.00 0.00 O ATOM 0 H SER A 48 8.247 -9.814 0.904 1.00 0.00 H new ATOM 0 HA SER A 48 8.383 -10.553 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.395 -12.611 -0.972 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.896 -11.318 0.099 1.00 0.00 H new ATOM 0 HG SER A 48 8.718 -12.142 1.719 1.00 0.00 H new ATOM 820 N GLY A 49 6.092 -12.347 -0.130 1.00 0.00 N ATOM 821 CA GLY A 49 4.880 -13.116 -0.313 1.00 0.00 C ATOM 822 C GLY A 49 3.668 -12.243 -0.619 1.00 0.00 C ATOM 823 O GLY A 49 2.618 -12.397 0.005 1.00 0.00 O ATOM 0 H GLY A 49 6.406 -12.270 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.025 -13.827 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.685 -13.698 0.588 1.00 0.00 H new ATOM 827 N CYS A 50 3.796 -11.353 -1.609 1.00 0.00 N ATOM 828 CA CYS A 50 2.688 -10.494 -2.011 1.00 0.00 C ATOM 829 C CYS A 50 2.496 -10.567 -3.521 1.00 0.00 C ATOM 830 O CYS A 50 1.504 -11.118 -4.000 1.00 0.00 O ATOM 831 CB CYS A 50 2.912 -9.045 -1.553 1.00 0.00 C ATOM 832 SG CYS A 50 1.714 -8.466 -0.331 1.00 0.00 S ATOM 0 H CYS A 50 4.654 -11.212 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 50 1.780 -10.851 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.914 -8.958 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.873 -8.390 -2.423 1.00 0.00 H new ATOM 0 HG CYS A 50 1.986 -7.237 -0.005 1.00 0.00 H new ATOM 838 N SER A 51 3.452 -10.035 -4.277 1.00 0.00 N ATOM 839 CA SER A 51 3.435 -10.050 -5.746 1.00 0.00 C ATOM 840 C SER A 51 2.516 -8.993 -6.355 1.00 0.00 C ATOM 841 O SER A 51 2.988 -8.062 -7.023 1.00 0.00 O ATOM 842 CB SER A 51 3.035 -11.437 -6.260 1.00 0.00 C ATOM 843 OG SER A 51 3.471 -11.632 -7.594 1.00 0.00 O ATOM 0 H SER A 51 4.274 -9.574 -3.886 1.00 0.00 H new ATOM 0 HA SER A 51 4.450 -9.808 -6.063 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.466 -12.205 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.952 -11.549 -6.208 1.00 0.00 H new ATOM 0 HG SER A 51 3.205 -12.525 -7.898 1.00 0.00 H new ATOM 849 N ALA A 52 1.219 -9.107 -6.119 1.00 0.00 N ATOM 850 CA ALA A 52 0.285 -8.137 -6.661 1.00 0.00 C ATOM 851 C ALA A 52 0.546 -6.776 -6.048 1.00 0.00 C ATOM 852 O ALA A 52 0.618 -5.758 -6.742 1.00 0.00 O ATOM 853 CB ALA A 52 -1.150 -8.578 -6.410 1.00 0.00 C ATOM 0 H ALA A 52 0.795 -9.850 -5.564 1.00 0.00 H new ATOM 0 HA ALA A 52 0.430 -8.069 -7.739 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.836 -7.838 -6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.324 -9.541 -6.889 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.320 -8.671 -5.337 1.00 0.00 H new ATOM 859 N VAL A 53 0.662 -6.775 -4.733 1.00 0.00 N ATOM 860 CA VAL A 53 0.886 -5.559 -3.986 1.00 0.00 C ATOM 861 C VAL A 53 2.131 -4.808 -4.447 1.00 0.00 C ATOM 862 O VAL A 53 2.067 -3.603 -4.745 1.00 0.00 O ATOM 863 CB VAL A 53 0.950 -5.842 -2.465 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.375 -4.605 -1.680 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.400 -6.355 -1.975 1.00 0.00 C ATOM 0 H VAL A 53 0.603 -7.615 -4.158 1.00 0.00 H new ATOM 0 HA VAL A 53 0.032 -4.912 -4.184 1.00 0.00 H new ATOM 0 HB VAL A 53 1.706 -6.609 -2.294 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.408 -4.843 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.363 -4.285 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.658 -3.802 -1.850 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.348 -6.552 -0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.166 -5.605 -2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.652 -7.276 -2.501 1.00 0.00 H new ATOM 875 N LEU A 54 3.263 -5.496 -4.521 1.00 0.00 N ATOM 876 CA LEU A 54 4.491 -4.854 -4.956 1.00 0.00 C ATOM 877 C LEU A 54 4.333 -4.309 -6.352 1.00 0.00 C ATOM 878 O LEU A 54 4.853 -3.246 -6.674 1.00 0.00 O ATOM 879 CB LEU A 54 5.662 -5.841 -4.944 1.00 0.00 C ATOM 880 CG LEU A 54 5.932 -6.545 -3.614 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.147 -7.452 -3.736 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.134 -5.522 -2.501 1.00 0.00 C ATOM 0 H LEU A 54 3.354 -6.485 -4.288 1.00 0.00 H new ATOM 0 HA LEU A 54 4.700 -4.040 -4.261 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.479 -6.601 -5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.565 -5.306 -5.239 1.00 0.00 H new ATOM 0 HG LEU A 54 5.067 -7.158 -3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.329 -7.947 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.965 -8.202 -4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.019 -6.857 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.325 -6.040 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.984 -4.884 -2.743 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.237 -4.910 -2.402 1.00 0.00 H new ATOM 894 N ALA A 55 3.637 -5.055 -7.189 1.00 0.00 N ATOM 895 CA ALA A 55 3.447 -4.639 -8.562 1.00 0.00 C ATOM 896 C ALA A 55 2.637 -3.347 -8.682 1.00 0.00 C ATOM 897 O ALA A 55 2.980 -2.493 -9.522 1.00 0.00 O ATOM 898 CB ALA A 55 2.800 -5.756 -9.363 1.00 0.00 C ATOM 0 H ALA A 55 3.199 -5.943 -6.944 1.00 0.00 H new ATOM 0 HA ALA A 55 4.434 -4.426 -8.973 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.662 -5.431 -10.394 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.441 -6.637 -9.343 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.832 -6.002 -8.928 1.00 0.00 H new ATOM 904 N GLU A 56 1.576 -3.149 -7.866 1.00 0.00 N ATOM 905 CA GLU A 56 0.832 -1.918 -8.010 1.00 0.00 C ATOM 906 C GLU A 56 1.729 -0.794 -7.562 1.00 0.00 C ATOM 907 O GLU A 56 1.764 0.256 -8.175 1.00 0.00 O ATOM 908 CB GLU A 56 -0.468 -1.899 -7.197 1.00 0.00 C ATOM 909 CG GLU A 56 -0.414 -0.975 -5.995 1.00 0.00 C ATOM 910 CD GLU A 56 -1.788 -0.687 -5.413 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.789 -0.856 -6.141 1.00 0.00 O ATOM 912 OE2 GLU A 56 -1.860 -0.295 -4.228 1.00 0.00 O ATOM 0 H GLU A 56 1.245 -3.794 -7.148 1.00 0.00 H new ATOM 0 HA GLU A 56 0.537 -1.813 -9.054 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.289 -1.592 -7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.691 -2.911 -6.858 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.215 -1.423 -5.226 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.057 -0.036 -6.285 1.00 0.00 H new ATOM 919 N TRP A 57 2.449 -1.025 -6.465 1.00 0.00 N ATOM 920 CA TRP A 57 3.329 0.000 -5.936 1.00 0.00 C ATOM 921 C TRP A 57 4.364 0.432 -6.969 1.00 0.00 C ATOM 922 O TRP A 57 4.414 1.607 -7.334 1.00 0.00 O ATOM 923 CB TRP A 57 4.012 -0.478 -4.659 1.00 0.00 C ATOM 924 CG TRP A 57 4.589 0.644 -3.853 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.837 0.698 -3.327 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.950 1.884 -3.501 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.015 1.877 -2.666 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.876 2.626 -2.762 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.686 2.436 -3.740 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.591 3.891 -2.258 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.403 3.691 -3.239 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.355 4.407 -2.507 1.00 0.00 C ATOM 0 H TRP A 57 2.438 -1.898 -5.938 1.00 0.00 H new ATOM 0 HA TRP A 57 2.716 0.868 -5.695 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.291 -1.023 -4.050 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.806 -1.179 -4.918 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.581 -0.079 -3.418 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.865 2.156 -2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.946 1.890 -4.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.324 4.444 -1.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.431 4.127 -3.415 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.106 5.388 -2.132 1.00 0.00 H new ATOM 943 N LYS A 58 5.195 -0.498 -7.451 1.00 0.00 N ATOM 944 CA LYS A 58 6.213 -0.139 -8.432 1.00 0.00 C ATOM 945 C LYS A 58 5.614 0.650 -9.587 1.00 0.00 C ATOM 946 O LYS A 58 6.067 1.749 -9.901 1.00 0.00 O ATOM 947 CB LYS A 58 6.965 -1.346 -8.976 1.00 0.00 C ATOM 948 CG LYS A 58 6.168 -2.602 -9.020 1.00 0.00 C ATOM 949 CD LYS A 58 6.439 -3.374 -10.302 1.00 0.00 C ATOM 950 CE LYS A 58 6.789 -4.816 -10.018 1.00 0.00 C ATOM 951 NZ LYS A 58 6.539 -5.685 -11.202 1.00 0.00 N ATOM 0 H LYS A 58 5.182 -1.482 -7.183 1.00 0.00 H new ATOM 0 HA LYS A 58 6.930 0.485 -7.899 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.314 -1.117 -9.983 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.850 -1.514 -8.362 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.413 -3.223 -8.158 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.106 -2.366 -8.951 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.560 -3.332 -10.946 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.256 -2.901 -10.847 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.838 -4.886 -9.729 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.201 -5.174 -9.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.790 -6.667 -10.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.533 -5.637 -11.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.119 -5.358 -12.001 1.00 0.00 H new ATOM 965 N ARG A 59 4.602 0.075 -10.232 1.00 0.00 N ATOM 966 CA ARG A 59 3.960 0.726 -11.370 1.00 0.00 C ATOM 967 C ARG A 59 3.380 2.096 -11.004 1.00 0.00 C ATOM 968 O ARG A 59 3.244 2.972 -11.858 1.00 0.00 O ATOM 969 CB ARG A 59 2.853 -0.173 -11.914 1.00 0.00 C ATOM 970 CG ARG A 59 3.359 -1.230 -12.885 1.00 0.00 C ATOM 971 CD ARG A 59 2.606 -1.174 -14.198 1.00 0.00 C ATOM 972 NE ARG A 59 2.763 -2.402 -14.977 1.00 0.00 N ATOM 973 CZ ARG A 59 3.801 -2.650 -15.772 1.00 0.00 C ATOM 974 NH1 ARG A 59 4.774 -1.762 -15.907 1.00 0.00 N ATOM 975 NH2 ARG A 59 3.868 -3.797 -16.431 1.00 0.00 N ATOM 0 H ARG A 59 4.211 -0.835 -9.988 1.00 0.00 H new ATOM 0 HA ARG A 59 4.723 0.888 -12.131 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.352 -0.665 -11.081 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.107 0.444 -12.415 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.423 -1.081 -13.067 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.247 -2.219 -12.441 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.548 -1.003 -14.001 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.962 -0.326 -14.783 1.00 0.00 H new ATOM 0 HE ARG A 59 2.033 -3.111 -14.907 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.732 -0.878 -15.399 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.565 -1.962 -16.519 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.125 -4.488 -16.329 1.00 0.00 H new ATOM 0 HH22 ARG A 59 4.663 -3.989 -17.041 1.00 0.00 H new ATOM 989 N ARG A 60 3.001 2.252 -9.744 1.00 0.00 N ATOM 990 CA ARG A 60 2.377 3.480 -9.260 1.00 0.00 C ATOM 991 C ARG A 60 3.381 4.511 -8.760 1.00 0.00 C ATOM 992 O ARG A 60 3.135 5.714 -8.849 1.00 0.00 O ATOM 993 CB ARG A 60 1.392 3.134 -8.146 1.00 0.00 C ATOM 994 CG ARG A 60 0.029 2.700 -8.654 1.00 0.00 C ATOM 995 CD ARG A 60 -0.698 3.840 -9.351 1.00 0.00 C ATOM 996 NE ARG A 60 -0.878 4.991 -8.470 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.953 5.190 -7.712 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.954 4.321 -7.715 1.00 0.00 N ATOM 999 NH2 ARG A 60 -2.025 6.269 -6.944 1.00 0.00 N ATOM 0 H ARG A 60 3.116 1.535 -9.028 1.00 0.00 H new ATOM 0 HA ARG A 60 1.863 3.936 -10.106 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.814 2.336 -7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.270 4.002 -7.498 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.147 1.866 -9.346 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.573 2.340 -7.820 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.135 4.143 -10.234 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.671 3.492 -9.697 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.132 5.686 -8.434 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.905 3.489 -8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.773 4.484 -7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.258 6.942 -6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.847 6.426 -6.361 1.00 0.00 H new