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+ -135:sc= 0.0532 (180deg=-0.928) USER MOD Single : A 21 ASN : amide:sc= -2.9 K(o=-2.9,f=-1.5) USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= -0.124 (180deg=-0.605) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.321 USER MOD Single : A 40 THR OG1 : rot 85:sc= -0.536! USER MOD Single : A 46 ASN : amide:sc= -2.26! C(o=-2.3!,f=-2.5!) USER MOD Single : A 48 SER OG : rot -94:sc= 0.131 USER MOD Single : A 50 CYS SG : rot -176:sc= -3.41 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 -2.484 -1.719 -1.832 1.00 0.00 N ATOM 195 CA ARG A 12 -1.122 -2.189 -2.063 1.00 0.00 C ATOM 196 C ARG A 12 -0.094 -1.062 -1.875 1.00 0.00 C ATOM 197 O ARG A 12 -0.032 -0.119 -2.663 1.00 0.00 O ATOM 198 CB ARG A 12 -1.030 -2.822 -3.459 1.00 0.00 C ATOM 199 CG ARG A 12 -2.168 -3.800 -3.745 1.00 0.00 C ATOM 200 CD ARG A 12 -2.871 -3.484 -5.055 1.00 0.00 C ATOM 201 NE ARG A 12 -3.040 -4.675 -5.886 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.215 -4.644 -7.204 1.00 0.00 C ATOM 203 NH1 ARG A 12 -3.248 -3.485 -7.850 1.00 0.00 N ATOM 204 NH2 ARG A 12 -3.359 -5.775 -7.880 1.00 0.00 N ATOM 0 HA ARG A 12 -0.880 -2.949 -1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.038 -2.033 -4.211 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.077 -3.343 -3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.774 -4.816 -3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.889 -3.766 -2.929 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.847 -3.046 -4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.297 -2.737 -5.604 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.023 -5.586 -5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.139 -2.611 -7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.383 -3.468 -8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.336 -6.669 -7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.493 -5.751 -8.891 1.00 0.00 H new ATOM 218 N ILE A 13 0.684 -1.175 -0.792 1.00 0.00 N ATOM 219 CA ILE A 13 1.706 -0.186 -0.416 1.00 0.00 C ATOM 220 C ILE A 13 1.178 1.247 -0.459 1.00 0.00 C ATOM 221 O ILE A 13 0.921 1.794 -1.530 1.00 0.00 O ATOM 222 CB ILE A 13 2.980 -0.232 -1.287 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.421 -1.651 -1.618 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.109 0.489 -0.558 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.810 -2.467 -0.406 1.00 0.00 C ATOM 0 H ILE A 13 0.623 -1.961 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 13 1.965 -0.470 0.604 1.00 0.00 H new ATOM 0 HB ILE A 13 2.746 0.260 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.612 -2.160 -2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.268 -1.608 -2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.012 0.460 -1.167 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.824 1.526 -0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.299 -0.003 0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.112 -3.466 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.640 -1.982 0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.959 -2.542 0.270 1.00 0.00 H new ATOM 237 N VAL A 14 1.033 1.856 0.716 1.00 0.00 N ATOM 238 CA VAL A 14 0.551 3.234 0.798 1.00 0.00 C ATOM 239 C VAL A 14 1.702 4.223 1.011 1.00 0.00 C ATOM 240 O VAL A 14 1.560 5.409 0.713 1.00 0.00 O ATOM 241 CB VAL A 14 -0.514 3.425 1.911 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.196 2.572 3.116 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.632 4.885 2.332 1.00 0.00 C ATOM 0 H VAL A 14 1.240 1.423 1.616 1.00 0.00 H new ATOM 0 HA VAL A 14 0.078 3.443 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.470 3.110 1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.957 2.725 3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.180 1.522 2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.779 2.853 3.514 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.387 4.979 3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.328 5.233 2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.922 5.489 1.472 1.00 0.00 H new ATOM 253 N ASP A 15 2.843 3.751 1.515 1.00 0.00 N ATOM 254 CA ASP A 15 3.984 4.647 1.738 1.00 0.00 C ATOM 255 C ASP A 15 5.269 3.860 1.918 1.00 0.00 C ATOM 256 O ASP A 15 5.240 2.637 1.987 1.00 0.00 O ATOM 257 CB ASP A 15 3.745 5.530 2.961 1.00 0.00 C ATOM 258 CG ASP A 15 4.360 6.907 2.810 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.275 7.477 1.701 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.926 7.416 3.799 1.00 0.00 O ATOM 0 H ASP A 15 3.003 2.777 1.772 1.00 0.00 H new ATOM 0 HA ASP A 15 4.084 5.280 0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.673 5.631 3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.161 5.044 3.843 1.00 0.00 H new ATOM 265 N GLU A 16 6.408 4.543 1.921 1.00 0.00 N ATOM 266 CA GLU A 16 7.685 3.851 2.034 1.00 0.00 C ATOM 267 C GLU A 16 8.768 4.711 2.697 1.00 0.00 C ATOM 268 O GLU A 16 8.815 5.930 2.531 1.00 0.00 O ATOM 269 CB GLU A 16 8.143 3.389 0.646 1.00 0.00 C ATOM 270 CG GLU A 16 7.371 4.042 -0.487 1.00 0.00 C ATOM 271 CD GLU A 16 7.475 5.555 -0.470 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.608 6.072 -0.374 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.423 6.224 -0.554 1.00 0.00 O ATOM 0 H GLU A 16 6.474 5.558 1.848 1.00 0.00 H new ATOM 0 HA GLU A 16 7.534 2.987 2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.204 3.610 0.529 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.033 2.307 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.745 3.667 -1.440 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.322 3.753 -0.420 1.00 0.00 H new ATOM 280 N LYS A 17 9.651 4.029 3.423 1.00 0.00 N ATOM 281 CA LYS A 17 10.776 4.638 4.117 1.00 0.00 C ATOM 282 C LYS A 17 12.077 4.012 3.642 1.00 0.00 C ATOM 283 O LYS A 17 12.260 2.786 3.738 1.00 0.00 O ATOM 284 CB LYS A 17 10.688 4.416 5.622 1.00 0.00 C ATOM 285 CG LYS A 17 10.277 5.642 6.417 1.00 0.00 C ATOM 286 CD LYS A 17 9.053 5.366 7.271 1.00 0.00 C ATOM 287 CE LYS A 17 9.159 4.046 8.026 1.00 0.00 C ATOM 288 NZ LYS A 17 8.526 4.121 9.372 1.00 0.00 N ATOM 0 H LYS A 17 9.601 3.018 3.546 1.00 0.00 H new ATOM 0 HA LYS A 17 10.748 5.706 3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.974 3.616 5.817 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.658 4.073 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.103 5.958 7.054 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.068 6.466 5.735 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.919 6.180 7.984 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.167 5.349 6.637 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.683 3.257 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.209 3.773 8.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.153 3.681 10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.366 5.117 9.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.616 3.617 9.356 1.00 0.00 H new ATOM 302 N LEU A 18 12.978 4.853 3.160 1.00 0.00 N ATOM 303 CA LEU A 18 14.274 4.397 2.686 1.00 0.00 C ATOM 304 C LEU A 18 15.382 4.808 3.640 1.00 0.00 C ATOM 305 O LEU A 18 15.180 5.623 4.541 1.00 0.00 O ATOM 306 CB LEU A 18 14.582 4.955 1.295 1.00 0.00 C ATOM 307 CG LEU A 18 13.371 5.168 0.389 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.750 6.010 -0.818 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.805 3.827 -0.046 1.00 0.00 C ATOM 0 H LEU A 18 12.834 5.860 3.087 1.00 0.00 H new ATOM 0 HA LEU A 18 14.229 3.309 2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.099 5.908 1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.273 4.276 0.795 1.00 0.00 H new ATOM 0 HG LEU A 18 12.604 5.704 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.875 6.151 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.117 6.981 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.531 5.503 -1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.942 3.989 -0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.567 3.270 -0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.500 3.259 0.833 1.00 0.00 H new ATOM 321 N ASP A 19 16.551 4.231 3.426 1.00 0.00 N ATOM 322 CA ASP A 19 17.716 4.517 4.252 1.00 0.00 C ATOM 323 C ASP A 19 18.701 5.407 3.495 1.00 0.00 C ATOM 324 O ASP A 19 18.423 5.845 2.379 1.00 0.00 O ATOM 325 CB ASP A 19 18.389 3.209 4.672 1.00 0.00 C ATOM 326 CG ASP A 19 18.603 2.268 3.503 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.257 2.678 2.521 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.115 1.119 3.568 1.00 0.00 O ATOM 0 H ASP A 19 16.722 3.555 2.681 1.00 0.00 H new ATOM 0 HA ASP A 19 17.393 5.049 5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.350 3.431 5.137 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.777 2.714 5.426 1.00 0.00 H new ATOM 333 N ARG A 20 19.859 5.656 4.099 1.00 0.00 N ATOM 334 CA ARG A 20 20.887 6.489 3.466 1.00 0.00 C ATOM 335 C ARG A 20 21.510 5.791 2.254 1.00 0.00 C ATOM 336 O ARG A 20 22.334 6.375 1.550 1.00 0.00 O ATOM 337 CB ARG A 20 21.986 6.874 4.467 1.00 0.00 C ATOM 338 CG ARG A 20 22.283 5.813 5.521 1.00 0.00 C ATOM 339 CD ARG A 20 21.742 6.220 6.882 1.00 0.00 C ATOM 340 NE ARG A 20 21.705 5.102 7.822 1.00 0.00 N ATOM 341 CZ ARG A 20 22.762 4.674 8.508 1.00 0.00 C ATOM 342 NH1 ARG A 20 23.946 5.252 8.347 1.00 0.00 N ATOM 343 NH2 ARG A 20 22.636 3.663 9.358 1.00 0.00 N ATOM 0 H ARG A 20 20.112 5.298 5.020 1.00 0.00 H new ATOM 0 HA ARG A 20 20.392 7.397 3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.902 7.087 3.917 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.694 7.796 4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.839 4.864 5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.359 5.655 5.588 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.362 7.017 7.293 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.737 6.626 6.764 1.00 0.00 H new ATOM 0 HE ARG A 20 20.816 4.621 7.961 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.050 6.029 7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.752 4.919 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.729 3.214 9.486 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.446 3.335 9.884 1.00 0.00 H new ATOM 357 N ASN A 21 21.119 4.541 2.019 1.00 0.00 N ATOM 358 CA ASN A 21 21.630 3.766 0.912 1.00 0.00 C ATOM 359 C ASN A 21 20.574 3.641 -0.184 1.00 0.00 C ATOM 360 O ASN A 21 20.711 2.836 -1.106 1.00 0.00 O ATOM 361 CB ASN A 21 22.027 2.376 1.404 1.00 0.00 C ATOM 362 CG ASN A 21 22.124 2.280 2.915 1.00 0.00 C ATOM 363 OD1 ASN A 21 22.922 2.974 3.546 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.313 1.410 3.500 1.00 0.00 N ATOM 0 H ASN A 21 20.439 4.045 2.595 1.00 0.00 H new ATOM 0 HA ASN A 21 22.503 4.272 0.500 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.297 1.649 1.047 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.988 2.104 0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.334 1.295 4.513 1.00 0.00 H new ATOM 0 HD22 ASN A 21 20.668 0.856 2.937 1.00 0.00 H new ATOM 371 N GLY A 22 19.515 4.435 -0.065 1.00 0.00 N ATOM 372 CA GLY A 22 18.441 4.388 -1.030 1.00 0.00 C ATOM 373 C GLY A 22 17.759 3.037 -1.023 1.00 0.00 C ATOM 374 O GLY A 22 17.090 2.653 -1.982 1.00 0.00 O ATOM 0 H GLY A 22 19.385 5.112 0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.713 5.167 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.833 4.595 -2.026 1.00 0.00 H new ATOM 378 N ALA A 23 17.949 2.322 0.076 1.00 0.00 N ATOM 379 CA ALA A 23 17.384 1.009 0.263 1.00 0.00 C ATOM 380 C ALA A 23 16.097 1.109 1.059 1.00 0.00 C ATOM 381 O ALA A 23 16.009 1.859 2.029 1.00 0.00 O ATOM 382 CB ALA A 23 18.392 0.121 0.971 1.00 0.00 C ATOM 0 H ALA A 23 18.506 2.647 0.866 1.00 0.00 H new ATOM 0 HA ALA A 23 17.151 0.568 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.966 -0.872 1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.297 0.045 0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.638 0.552 1.941 1.00 0.00 H new ATOM 388 N VAL A 24 15.100 0.364 0.637 1.00 0.00 N ATOM 389 CA VAL A 24 13.809 0.382 1.299 1.00 0.00 C ATOM 390 C VAL A 24 13.853 -0.400 2.604 1.00 0.00 C ATOM 391 O VAL A 24 14.025 -1.617 2.603 1.00 0.00 O ATOM 392 CB VAL A 24 12.730 -0.187 0.374 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.350 -0.008 0.986 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.832 0.486 -0.988 1.00 0.00 C ATOM 0 H VAL A 24 15.156 -0.265 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 24 13.562 1.418 1.533 1.00 0.00 H new ATOM 0 HB VAL A 24 12.886 -1.258 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.597 -0.419 0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.305 -0.530 1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.156 1.053 1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.066 0.084 -1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.687 1.560 -0.875 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.817 0.296 -1.415 1.00 0.00 H new ATOM 404 N LYS A 25 13.723 0.311 3.719 1.00 0.00 N ATOM 405 CA LYS A 25 13.776 -0.316 5.031 1.00 0.00 C ATOM 406 C LYS A 25 12.386 -0.611 5.586 1.00 0.00 C ATOM 407 O LYS A 25 12.221 -1.533 6.385 1.00 0.00 O ATOM 408 CB LYS A 25 14.540 0.573 6.017 1.00 0.00 C ATOM 409 CG LYS A 25 16.032 0.651 5.740 1.00 0.00 C ATOM 410 CD LYS A 25 16.782 -0.499 6.394 1.00 0.00 C ATOM 411 CE LYS A 25 18.178 -0.077 6.826 1.00 0.00 C ATOM 412 NZ LYS A 25 18.141 0.969 7.887 1.00 0.00 N ATOM 0 H LYS A 25 13.580 1.321 3.739 1.00 0.00 H new ATOM 0 HA LYS A 25 14.297 -1.265 4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.121 1.579 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.386 0.195 7.028 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.205 0.634 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.423 1.599 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.223 -0.854 7.260 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.852 -1.333 5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.722 -0.947 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.726 0.301 5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.997 0.899 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.100 1.910 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.300 0.829 8.483 1.00 0.00 H new ATOM 426 N LEU A 26 11.389 0.175 5.189 1.00 0.00 N ATOM 427 CA LEU A 26 10.031 -0.036 5.705 1.00 0.00 C ATOM 428 C LEU A 26 8.965 0.442 4.742 1.00 0.00 C ATOM 429 O LEU A 26 9.221 1.277 3.901 1.00 0.00 O ATOM 430 CB LEU A 26 9.861 0.744 7.007 1.00 0.00 C ATOM 431 CG LEU A 26 9.859 -0.082 8.284 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.167 0.811 9.478 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.518 -0.777 8.465 1.00 0.00 C ATOM 0 H LEU A 26 11.486 0.946 4.529 1.00 0.00 H new ATOM 0 HA LEU A 26 9.910 -1.109 5.854 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.663 1.479 7.074 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.924 1.299 6.955 1.00 0.00 H new ATOM 0 HG LEU A 26 10.631 -0.848 8.212 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.164 0.213 10.390 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.148 1.268 9.347 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.410 1.592 9.553 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.533 -1.364 9.383 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.726 -0.030 8.525 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.332 -1.436 7.617 1.00 0.00 H new ATOM 445 N TYR A 27 7.758 -0.089 4.869 1.00 0.00 N ATOM 446 CA TYR A 27 6.641 0.314 4.018 1.00 0.00 C ATOM 447 C TYR A 27 5.397 0.504 4.875 1.00 0.00 C ATOM 448 O TYR A 27 5.203 -0.198 5.867 1.00 0.00 O ATOM 449 CB TYR A 27 6.291 -0.756 2.972 1.00 0.00 C ATOM 450 CG TYR A 27 7.257 -0.901 1.825 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.379 0.080 0.857 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.019 -2.042 1.701 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.246 -0.076 -0.207 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.889 -2.214 0.649 1.00 0.00 C ATOM 455 CZ TYR A 27 9.000 -1.226 -0.307 1.00 0.00 C ATOM 456 OH TYR A 27 9.865 -1.389 -1.365 1.00 0.00 O ATOM 0 H TYR A 27 7.523 -0.805 5.557 1.00 0.00 H new ATOM 0 HA TYR A 27 6.945 1.232 3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.212 -1.718 3.478 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.306 -0.529 2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.788 0.981 0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.932 -2.819 2.446 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.333 0.698 -0.956 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.480 -3.115 0.572 1.00 0.00 H new ATOM 0 HH TYR A 27 10.320 -2.253 -1.285 1.00 0.00 H new ATOM 466 N ARG A 28 4.538 1.411 4.457 1.00 0.00 N ATOM 467 CA ARG A 28 3.287 1.655 5.138 1.00 0.00 C ATOM 468 C ARG A 28 2.176 1.022 4.335 1.00 0.00 C ATOM 469 O ARG A 28 2.094 1.250 3.112 1.00 0.00 O ATOM 470 CB ARG A 28 3.012 3.148 5.289 1.00 0.00 C ATOM 471 CG ARG A 28 1.695 3.447 5.986 1.00 0.00 C ATOM 472 CD ARG A 28 1.469 4.938 6.123 1.00 0.00 C ATOM 473 NE ARG A 28 0.055 5.292 6.020 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.504 6.325 6.649 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.226 7.118 7.425 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.798 6.568 6.499 1.00 0.00 N ATOM 0 H ARG A 28 4.689 1.998 3.637 1.00 0.00 H new ATOM 0 HA ARG A 28 3.343 1.223 6.137 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.826 3.606 5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.007 3.611 4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.874 3.003 5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.691 2.984 6.973 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.858 5.276 7.083 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.031 5.462 5.349 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.541 4.712 5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.223 6.939 7.543 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.210 7.907 7.903 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.364 5.965 5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.228 7.358 6.980 1.00 0.00 H new ATOM 490 N ILE A 29 1.354 0.215 5.021 1.00 0.00 N ATOM 491 CA ILE A 29 0.245 -0.498 4.382 1.00 0.00 C ATOM 492 C ILE A 29 -1.111 -0.056 4.935 1.00 0.00 C ATOM 493 O ILE A 29 -1.410 -0.261 6.111 1.00 0.00 O ATOM 494 CB ILE A 29 0.397 -2.022 4.580 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.738 -2.498 3.998 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.778 -2.772 3.959 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.675 -2.936 2.550 1.00 0.00 C ATOM 0 H ILE A 29 1.439 0.041 6.022 1.00 0.00 H new ATOM 0 HA ILE A 29 0.281 -0.256 3.320 1.00 0.00 H new ATOM 0 HB ILE A 29 0.392 -2.239 5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.466 -1.692 4.089 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.106 -3.329 4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.647 -3.843 4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.706 -2.449 4.430 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.821 -2.560 2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.665 -3.255 2.223 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.975 -3.766 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.340 -2.103 1.932 1.00 0.00 H new ATOM 509 N ARG A 30 -1.936 0.519 4.065 1.00 0.00 N ATOM 510 CA ARG A 30 -3.268 0.982 4.442 1.00 0.00 C ATOM 511 C ARG A 30 -4.292 -0.151 4.364 1.00 0.00 C ATOM 512 O ARG A 30 -4.143 -1.089 3.581 1.00 0.00 O ATOM 513 CB ARG A 30 -3.684 2.146 3.532 1.00 0.00 C ATOM 514 CG ARG A 30 -5.148 2.550 3.651 1.00 0.00 C ATOM 515 CD ARG A 30 -5.574 3.428 2.483 1.00 0.00 C ATOM 516 NE ARG A 30 -6.964 3.190 2.095 1.00 0.00 N ATOM 517 CZ ARG A 30 -7.927 4.111 2.147 1.00 0.00 C ATOM 518 NH1 ARG A 30 -7.668 5.340 2.579 1.00 0.00 N ATOM 519 NH2 ARG A 30 -9.159 3.801 1.765 1.00 0.00 N ATOM 0 H ARG A 30 -1.702 0.677 3.085 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.236 1.326 5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.062 3.011 3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.479 1.872 2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.773 1.657 3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.305 3.085 4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.448 4.476 2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.922 3.238 1.630 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.213 2.258 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.724 5.588 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.413 6.036 2.614 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.368 2.860 1.432 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.897 4.504 1.804 1.00 0.00 H new ATOM 668 N ASP A 39 -4.010 -0.006 10.335 1.00 0.00 N ATOM 669 CA ASP A 39 -2.993 0.668 9.538 1.00 0.00 C ATOM 670 C ASP A 39 -1.661 0.582 10.266 1.00 0.00 C ATOM 671 O ASP A 39 -1.530 1.106 11.372 1.00 0.00 O ATOM 672 CB ASP A 39 -3.373 2.139 9.325 1.00 0.00 C ATOM 673 CG ASP A 39 -3.536 2.886 10.636 1.00 0.00 C ATOM 674 OD1 ASP A 39 -3.710 2.224 11.681 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.493 4.135 10.617 1.00 0.00 O ATOM 0 HA ASP A 39 -2.917 0.185 8.564 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.606 2.627 8.724 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.303 2.194 8.760 1.00 0.00 H new ATOM 680 N THR A 40 -0.671 -0.080 9.676 1.00 0.00 N ATOM 681 CA THR A 40 0.616 -0.213 10.334 1.00 0.00 C ATOM 682 C THR A 40 1.763 -0.295 9.330 1.00 0.00 C ATOM 683 O THR A 40 1.564 -0.237 8.104 1.00 0.00 O ATOM 684 CB THR A 40 0.618 -1.451 11.236 1.00 0.00 C ATOM 685 OG1 THR A 40 1.940 -1.828 11.590 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.050 -2.651 10.604 1.00 0.00 C ATOM 0 H THR A 40 -0.736 -0.524 8.760 1.00 0.00 H new ATOM 0 HA THR A 40 0.771 0.680 10.939 1.00 0.00 H new ATOM 0 HB THR A 40 0.049 -1.158 12.119 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.230 -1.311 12.371 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.014 -3.493 11.295 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.089 -2.412 10.377 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.471 -2.915 9.683 1.00 0.00 H new ATOM 694 N TRP A 41 2.966 -0.424 9.877 1.00 0.00 N ATOM 695 CA TRP A 41 4.175 -0.510 9.093 1.00 0.00 C ATOM 696 C TRP A 41 4.745 -1.926 9.128 1.00 0.00 C ATOM 697 O TRP A 41 4.718 -2.605 10.156 1.00 0.00 O ATOM 698 CB TRP A 41 5.204 0.489 9.630 1.00 0.00 C ATOM 699 CG TRP A 41 4.806 1.919 9.414 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.898 2.650 10.138 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.303 2.791 8.398 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.805 3.923 9.617 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.657 4.027 8.554 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.231 2.642 7.365 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.910 5.112 7.719 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.479 3.717 6.536 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.821 4.939 6.718 1.00 0.00 C ATOM 0 H TRP A 41 3.122 -0.471 10.884 1.00 0.00 H new ATOM 0 HA TRP A 41 3.940 -0.266 8.057 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.347 0.315 10.696 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.164 0.308 9.146 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.341 2.284 10.987 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.200 4.665 9.968 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.745 1.703 7.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.404 6.056 7.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.193 3.614 5.733 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.039 5.761 6.053 1.00 0.00 H new ATOM 718 N GLU A 42 5.289 -2.335 7.999 1.00 0.00 N ATOM 719 CA GLU A 42 5.901 -3.633 7.837 1.00 0.00 C ATOM 720 C GLU A 42 7.144 -3.500 6.966 1.00 0.00 C ATOM 721 O GLU A 42 7.256 -2.555 6.202 1.00 0.00 O ATOM 722 CB GLU A 42 4.925 -4.606 7.179 1.00 0.00 C ATOM 723 CG GLU A 42 3.473 -4.145 7.165 1.00 0.00 C ATOM 724 CD GLU A 42 2.504 -5.305 7.049 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.418 -5.901 5.955 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.832 -5.618 8.054 1.00 0.00 O ATOM 0 H GLU A 42 5.317 -1.762 7.155 1.00 0.00 H new ATOM 0 HA GLU A 42 6.174 -4.018 8.820 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.246 -4.781 6.152 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.983 -5.563 7.698 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.262 -3.588 8.078 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.319 -3.461 6.331 1.00 0.00 H new ATOM 733 N PRO A 43 8.085 -4.449 7.038 1.00 0.00 N ATOM 734 CA PRO A 43 9.281 -4.393 6.209 1.00 0.00 C ATOM 735 C PRO A 43 8.959 -4.678 4.743 1.00 0.00 C ATOM 736 O PRO A 43 7.857 -5.113 4.417 1.00 0.00 O ATOM 737 CB PRO A 43 10.210 -5.464 6.784 1.00 0.00 C ATOM 738 CG PRO A 43 9.422 -6.237 7.797 1.00 0.00 C ATOM 739 CD PRO A 43 8.040 -5.639 7.893 1.00 0.00 C ATOM 0 HA PRO A 43 9.736 -3.403 6.225 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.573 -6.123 5.995 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.085 -5.007 7.245 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.361 -7.286 7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.917 -6.202 8.767 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.280 -6.342 7.552 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.793 -5.377 8.922 1.00 0.00 H new ATOM 747 N PRO A 44 9.938 -4.493 3.840 1.00 0.00 N ATOM 748 CA PRO A 44 9.760 -4.748 2.407 1.00 0.00 C ATOM 749 C PRO A 44 9.944 -6.210 2.066 1.00 0.00 C ATOM 750 O PRO A 44 9.225 -6.782 1.246 1.00 0.00 O ATOM 751 CB PRO A 44 10.878 -3.916 1.813 1.00 0.00 C ATOM 752 CG PRO A 44 11.970 -4.051 2.768 1.00 0.00 C ATOM 753 CD PRO A 44 11.321 -4.066 4.134 1.00 0.00 C ATOM 0 HA PRO A 44 8.763 -4.501 2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.164 -4.280 0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.579 -2.874 1.694 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.533 -4.968 2.592 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.673 -3.223 2.678 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.822 -4.758 4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.349 -3.083 4.605 1.00 0.00 H new ATOM 761 N GLU A 45 10.943 -6.791 2.685 1.00 0.00 N ATOM 762 CA GLU A 45 11.270 -8.197 2.472 1.00 0.00 C ATOM 763 C GLU A 45 10.054 -9.074 2.771 1.00 0.00 C ATOM 764 O GLU A 45 9.917 -10.173 2.230 1.00 0.00 O ATOM 765 CB GLU A 45 12.452 -8.612 3.352 1.00 0.00 C ATOM 766 CG GLU A 45 13.794 -8.537 2.641 1.00 0.00 C ATOM 767 CD GLU A 45 14.958 -8.865 3.556 1.00 0.00 C ATOM 768 OE1 GLU A 45 15.258 -8.049 4.453 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.571 -9.939 3.376 1.00 0.00 O ATOM 0 H GLU A 45 11.554 -6.314 3.348 1.00 0.00 H new ATOM 0 HA GLU A 45 11.552 -8.332 1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.481 -7.972 4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.293 -9.631 3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.793 -9.228 1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.929 -7.536 2.232 1.00 0.00 H new ATOM 776 N ASN A 46 9.166 -8.569 3.627 1.00 0.00 N ATOM 777 CA ASN A 46 7.950 -9.283 3.992 1.00 0.00 C ATOM 778 C ASN A 46 7.000 -9.356 2.803 1.00 0.00 C ATOM 779 O ASN A 46 6.277 -10.336 2.625 1.00 0.00 O ATOM 780 CB ASN A 46 7.248 -8.554 5.139 1.00 0.00 C ATOM 781 CG ASN A 46 7.614 -9.080 6.509 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.502 -9.921 6.655 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.916 -8.581 7.526 1.00 0.00 N ATOM 0 H ASN A 46 9.270 -7.662 4.081 1.00 0.00 H new ATOM 0 HA ASN A 46 8.222 -10.292 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.495 -7.494 5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.170 -8.637 5.004 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.107 -8.894 8.478 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.190 -7.886 7.354 1.00 0.00 H new ATOM 790 N LEU A 47 6.991 -8.286 2.016 1.00 0.00 N ATOM 791 CA LEU A 47 6.114 -8.193 0.857 1.00 0.00 C ATOM 792 C LEU A 47 6.492 -9.189 -0.236 1.00 0.00 C ATOM 793 O LEU A 47 5.753 -9.353 -1.205 1.00 0.00 O ATOM 794 CB LEU A 47 6.105 -6.775 0.274 1.00 0.00 C ATOM 795 CG LEU A 47 6.528 -5.651 1.222 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.561 -4.331 0.487 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.600 -5.559 2.417 1.00 0.00 C ATOM 0 H LEU A 47 7.584 -7.469 2.161 1.00 0.00 H new ATOM 0 HA LEU A 47 5.114 -8.440 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.764 -6.757 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.099 -6.559 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 47 7.528 -5.881 1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.863 -3.540 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.274 -4.390 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.569 -4.109 0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.928 -4.751 3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.585 -5.359 2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.619 -6.500 2.966 1.00 0.00 H new ATOM 809 N SER A 48 7.656 -9.825 -0.120 1.00 0.00 N ATOM 810 CA SER A 48 8.098 -10.779 -1.137 1.00 0.00 C ATOM 811 C SER A 48 6.930 -11.621 -1.645 1.00 0.00 C ATOM 812 O SER A 48 6.647 -11.654 -2.842 1.00 0.00 O ATOM 813 CB SER A 48 9.186 -11.692 -0.569 1.00 0.00 C ATOM 814 OG SER A 48 8.728 -12.374 0.585 1.00 0.00 O ATOM 0 H SER A 48 8.304 -9.700 0.658 1.00 0.00 H new ATOM 0 HA SER A 48 8.504 -10.213 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.490 -12.415 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.068 -11.101 -0.320 1.00 0.00 H new ATOM 0 HG SER A 48 8.980 -11.868 1.386 1.00 0.00 H new ATOM 820 N GLY A 49 6.267 -12.306 -0.723 1.00 0.00 N ATOM 821 CA GLY A 49 5.147 -13.147 -1.086 1.00 0.00 C ATOM 822 C GLY A 49 3.954 -12.374 -1.623 1.00 0.00 C ATOM 823 O GLY A 49 3.104 -12.950 -2.303 1.00 0.00 O ATOM 0 H GLY A 49 6.487 -12.293 0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.472 -13.866 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.835 -13.719 -0.212 1.00 0.00 H new ATOM 827 N CYS A 50 3.859 -11.080 -1.307 1.00 0.00 N ATOM 828 CA CYS A 50 2.726 -10.280 -1.772 1.00 0.00 C ATOM 829 C CYS A 50 2.533 -10.422 -3.277 1.00 0.00 C ATOM 830 O CYS A 50 1.547 -11.013 -3.718 1.00 0.00 O ATOM 831 CB CYS A 50 2.873 -8.806 -1.374 1.00 0.00 C ATOM 832 SG CYS A 50 1.546 -8.212 -0.301 1.00 0.00 S ATOM 0 H CYS A 50 4.540 -10.572 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 50 1.833 -10.665 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.828 -8.668 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.900 -8.195 -2.276 1.00 0.00 H new ATOM 0 HG CYS A 50 1.702 -6.940 -0.081 1.00 0.00 H new ATOM 838 N SER A 51 3.461 -9.898 -4.069 1.00 0.00 N ATOM 839 CA SER A 51 3.404 -9.982 -5.533 1.00 0.00 C ATOM 840 C SER A 51 2.469 -8.944 -6.154 1.00 0.00 C ATOM 841 O SER A 51 2.916 -8.059 -6.894 1.00 0.00 O ATOM 842 CB SER A 51 2.986 -11.387 -5.977 1.00 0.00 C ATOM 843 OG SER A 51 3.507 -11.692 -7.260 1.00 0.00 O ATOM 0 H SER A 51 4.279 -9.400 -3.718 1.00 0.00 H new ATOM 0 HA SER A 51 4.410 -9.766 -5.892 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.340 -12.121 -5.253 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.898 -11.457 -5.996 1.00 0.00 H new ATOM 0 HG SER A 51 3.228 -12.595 -7.520 1.00 0.00 H new ATOM 849 N ALA A 52 1.183 -9.031 -5.852 1.00 0.00 N ATOM 850 CA ALA A 52 0.225 -8.083 -6.400 1.00 0.00 C ATOM 851 C ALA A 52 0.459 -6.699 -5.822 1.00 0.00 C ATOM 852 O ALA A 52 0.532 -5.703 -6.547 1.00 0.00 O ATOM 853 CB ALA A 52 -1.195 -8.546 -6.122 1.00 0.00 C ATOM 0 H ALA A 52 0.782 -9.739 -5.238 1.00 0.00 H new ATOM 0 HA ALA A 52 0.365 -8.032 -7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.900 -7.827 -6.538 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.357 -9.521 -6.583 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.348 -8.624 -5.046 1.00 0.00 H new ATOM 859 N VAL A 53 0.571 -6.648 -4.506 1.00 0.00 N ATOM 860 CA VAL A 53 0.789 -5.398 -3.811 1.00 0.00 C ATOM 861 C VAL A 53 2.039 -4.685 -4.309 1.00 0.00 C ATOM 862 O VAL A 53 2.006 -3.478 -4.610 1.00 0.00 O ATOM 863 CB VAL A 53 0.874 -5.619 -2.286 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.160 -4.320 -1.543 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.412 -6.256 -1.777 1.00 0.00 C ATOM 0 H VAL A 53 0.514 -7.464 -3.897 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.069 -4.760 -4.025 1.00 0.00 H new ATOM 0 HB VAL A 53 1.707 -6.295 -2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.212 -4.517 -0.472 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.110 -3.908 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.362 -3.604 -1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.341 -6.408 -0.700 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.255 -5.600 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.562 -7.217 -2.270 1.00 0.00 H new ATOM 875 N LEU A 54 3.137 -5.419 -4.435 1.00 0.00 N ATOM 876 CA LEU A 54 4.360 -4.827 -4.929 1.00 0.00 C ATOM 877 C LEU A 54 4.134 -4.322 -6.333 1.00 0.00 C ATOM 878 O LEU A 54 4.643 -3.282 -6.707 1.00 0.00 O ATOM 879 CB LEU A 54 5.507 -5.842 -4.941 1.00 0.00 C ATOM 880 CG LEU A 54 5.887 -6.435 -3.584 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.157 -7.264 -3.709 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.066 -5.331 -2.548 1.00 0.00 C ATOM 0 H LEU A 54 3.200 -6.411 -4.204 1.00 0.00 H new ATOM 0 HA LEU A 54 4.634 -4.007 -4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.237 -6.659 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.388 -5.361 -5.365 1.00 0.00 H new ATOM 0 HG LEU A 54 5.079 -7.086 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.417 -7.681 -2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.994 -8.075 -4.419 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.971 -6.631 -4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.336 -5.773 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.856 -4.654 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.134 -4.777 -2.442 1.00 0.00 H new ATOM 894 N ALA A 55 3.372 -5.081 -7.107 1.00 0.00 N ATOM 895 CA ALA A 55 3.091 -4.714 -8.484 1.00 0.00 C ATOM 896 C ALA A 55 2.395 -3.359 -8.608 1.00 0.00 C ATOM 897 O ALA A 55 2.782 -2.551 -9.465 1.00 0.00 O ATOM 898 CB ALA A 55 2.268 -5.795 -9.164 1.00 0.00 C ATOM 0 H ALA A 55 2.939 -5.953 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 55 4.054 -4.621 -8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.066 -5.504 -10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.821 -6.734 -9.153 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.325 -5.923 -8.632 1.00 0.00 H new ATOM 904 N GLU A 56 1.370 -3.076 -7.784 1.00 0.00 N ATOM 905 CA GLU A 56 0.704 -1.798 -7.921 1.00 0.00 C ATOM 906 C GLU A 56 1.665 -0.709 -7.496 1.00 0.00 C ATOM 907 O GLU A 56 1.742 0.352 -8.117 1.00 0.00 O ATOM 908 CB GLU A 56 -0.574 -1.727 -7.080 1.00 0.00 C ATOM 909 CG GLU A 56 -0.458 -0.820 -5.869 1.00 0.00 C ATOM 910 CD GLU A 56 -1.810 -0.359 -5.351 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.828 -0.624 -6.026 1.00 0.00 O ATOM 912 OE2 GLU A 56 -1.851 0.267 -4.271 1.00 0.00 O ATOM 0 H GLU A 56 1.009 -3.690 -7.054 1.00 0.00 H new ATOM 0 HA GLU A 56 0.410 -1.666 -8.962 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.393 -1.376 -7.708 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.835 -2.731 -6.747 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.071 -1.347 -5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.143 0.051 -6.129 1.00 0.00 H new ATOM 919 N TRP A 57 2.415 -0.978 -6.431 1.00 0.00 N ATOM 920 CA TRP A 57 3.359 0.001 -5.944 1.00 0.00 C ATOM 921 C TRP A 57 4.349 0.374 -7.041 1.00 0.00 C ATOM 922 O TRP A 57 4.408 1.534 -7.430 1.00 0.00 O ATOM 923 CB TRP A 57 4.059 -0.497 -4.680 1.00 0.00 C ATOM 924 CG TRP A 57 4.616 0.621 -3.860 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.868 0.699 -3.347 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.948 1.834 -3.482 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.028 1.876 -2.683 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.866 2.596 -2.753 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.664 2.350 -3.696 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.550 3.851 -2.237 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.352 3.592 -3.183 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.294 4.332 -2.462 1.00 0.00 C ATOM 0 H TRP A 57 2.384 -1.850 -5.903 1.00 0.00 H new ATOM 0 HA TRP A 57 2.817 0.906 -5.670 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.353 -1.069 -4.078 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.865 -1.177 -4.958 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.628 -0.062 -3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.880 2.175 -2.208 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.931 1.786 -4.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.275 4.423 -1.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.364 3.999 -3.341 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.022 5.303 -2.076 1.00 0.00 H new ATOM 943 N LYS A 58 5.112 -0.593 -7.566 1.00 0.00 N ATOM 944 CA LYS A 58 6.063 -0.298 -8.639 1.00 0.00 C ATOM 945 C LYS A 58 5.403 0.539 -9.723 1.00 0.00 C ATOM 946 O LYS A 58 5.853 1.640 -10.038 1.00 0.00 O ATOM 947 CB LYS A 58 6.666 -1.568 -9.261 1.00 0.00 C ATOM 948 CG LYS A 58 5.942 -2.838 -8.918 1.00 0.00 C ATOM 949 CD LYS A 58 6.096 -3.882 -10.016 1.00 0.00 C ATOM 950 CE LYS A 58 6.370 -5.260 -9.436 1.00 0.00 C ATOM 951 NZ LYS A 58 7.828 -5.544 -9.332 1.00 0.00 N ATOM 0 H LYS A 58 5.090 -1.569 -7.270 1.00 0.00 H new ATOM 0 HA LYS A 58 6.879 0.265 -8.185 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.679 -1.454 -10.345 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.703 -1.658 -8.937 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.328 -3.236 -7.979 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.884 -2.625 -8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.189 -3.913 -10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.912 -3.596 -10.680 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.915 -5.334 -8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.897 -6.017 -10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.969 -6.494 -8.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.259 -5.499 -10.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.276 -4.838 -8.714 1.00 0.00 H new ATOM 965 N ARG A 59 4.325 0.011 -10.290 1.00 0.00 N ATOM 966 CA ARG A 59 3.602 0.718 -11.337 1.00 0.00 C ATOM 967 C ARG A 59 3.285 2.158 -10.918 1.00 0.00 C ATOM 968 O ARG A 59 3.161 3.043 -11.763 1.00 0.00 O ATOM 969 CB ARG A 59 2.316 -0.036 -11.676 1.00 0.00 C ATOM 970 CG ARG A 59 2.567 -1.361 -12.380 1.00 0.00 C ATOM 971 CD ARG A 59 1.353 -1.821 -13.168 1.00 0.00 C ATOM 972 NE ARG A 59 1.501 -3.197 -13.641 1.00 0.00 N ATOM 973 CZ ARG A 59 1.225 -4.271 -12.903 1.00 0.00 C ATOM 974 NH1 ARG A 59 0.776 -4.137 -11.661 1.00 0.00 N ATOM 975 NH2 ARG A 59 1.398 -5.484 -13.411 1.00 0.00 N ATOM 0 H ARG A 59 3.935 -0.899 -10.044 1.00 0.00 H new ATOM 0 HA ARG A 59 4.235 0.763 -12.223 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.757 -0.220 -10.758 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.690 0.592 -12.310 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.419 -1.260 -13.052 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.831 -2.120 -11.643 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.464 -1.746 -12.542 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.200 -1.158 -14.020 1.00 0.00 H new ATOM 0 HE ARG A 59 1.836 -3.343 -14.593 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.640 -3.207 -11.265 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.567 -4.964 -11.102 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.742 -5.593 -14.365 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.187 -6.308 -12.848 1.00 0.00 H new ATOM 989 N ARG A 60 3.139 2.377 -9.610 1.00 0.00 N ATOM 990 CA ARG A 60 2.810 3.703 -9.071 1.00 0.00 C ATOM 991 C ARG A 60 4.046 4.481 -8.592 1.00 0.00 C ATOM 992 O ARG A 60 4.028 5.710 -8.532 1.00 0.00 O ATOM 993 CB ARG A 60 1.817 3.549 -7.917 1.00 0.00 C ATOM 994 CG ARG A 60 0.363 3.684 -8.344 1.00 0.00 C ATOM 995 CD ARG A 60 -0.231 2.339 -8.733 1.00 0.00 C ATOM 996 NE ARG A 60 -1.620 2.457 -9.175 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.643 2.687 -8.356 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.442 2.829 -7.052 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.875 2.774 -8.843 1.00 0.00 N ATOM 0 H ARG A 60 3.243 1.652 -8.900 1.00 0.00 H new ATOM 0 HA ARG A 60 2.369 4.281 -9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.962 2.574 -7.452 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.035 4.300 -7.158 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.218 4.117 -7.530 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.293 4.371 -9.187 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.366 1.897 -9.530 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.179 1.660 -7.882 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.816 2.357 -10.171 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.498 2.762 -6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.231 3.005 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.037 2.665 -9.844 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.660 2.950 -8.216 1.00 0.00 H new