USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 413 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 Set 1.1: A 30 SER OG : rot 108:sc= 0.0705 USER MOD Set 1.2: A 72 THR OG1 : rot 180:sc= -1.8! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -13.7! C(o=-14!,f=-16!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -17.4! C(o=-17!,f=-25!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -110:sc= 1.04 USER MOD Single : A 47 THR OG1 : rot 146:sc= 0.708 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 54 CYS SG : rot -7:sc= -0.798 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -148:sc= 0.708 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.407 -9.264 2.352 1.00 0.00 N ATOM 240 CA TYR A 18 0.226 -8.070 2.975 1.00 0.00 C ATOM 241 C TYR A 18 1.665 -7.927 2.481 1.00 0.00 C ATOM 242 O TYR A 18 2.471 -8.827 2.609 1.00 0.00 O ATOM 243 CB TYR A 18 0.189 -8.321 4.480 1.00 0.00 C ATOM 244 CG TYR A 18 -1.235 -8.231 4.983 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.225 -7.612 4.205 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.563 -8.765 6.234 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.540 -7.530 4.680 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.878 -8.681 6.710 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.865 -8.064 5.933 1.00 0.00 C ATOM 250 OH TYR A 18 -5.161 -7.983 6.401 1.00 0.00 O ATOM 0 HA TYR A 18 -0.294 -7.147 2.717 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.601 -9.305 4.703 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.812 -7.590 4.995 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.973 -7.199 3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.802 -9.242 6.833 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.303 -7.055 4.080 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.130 -9.092 7.676 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.216 -8.403 7.285 1.00 0.00 H new ATOM 260 N GLN A 19 1.988 -6.801 1.912 1.00 0.00 N ATOM 261 CA GLN A 19 3.369 -6.590 1.399 1.00 0.00 C ATOM 262 C GLN A 19 4.395 -7.094 2.415 1.00 0.00 C ATOM 263 O GLN A 19 4.402 -6.695 3.563 1.00 0.00 O ATOM 264 CB GLN A 19 3.489 -5.075 1.191 1.00 0.00 C ATOM 265 CG GLN A 19 4.930 -4.618 1.406 1.00 0.00 C ATOM 266 CD GLN A 19 5.725 -4.848 0.125 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.350 -3.942 -0.390 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.731 -6.033 -0.415 1.00 0.00 N ATOM 0 H GLN A 19 1.352 -6.014 1.779 1.00 0.00 H new ATOM 0 HA GLN A 19 3.558 -7.136 0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.165 -4.814 0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.829 -4.553 1.884 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.953 -3.563 1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.380 -5.170 2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.206 -6.793 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.260 -6.201 -1.271 1.00 0.00 H new ATOM 277 N LYS A 20 5.269 -7.961 1.991 1.00 0.00 N ATOM 278 CA LYS A 20 6.310 -8.490 2.919 1.00 0.00 C ATOM 279 C LYS A 20 7.530 -7.570 2.887 1.00 0.00 C ATOM 280 O LYS A 20 8.104 -7.242 3.906 1.00 0.00 O ATOM 281 CB LYS A 20 6.664 -9.875 2.376 1.00 0.00 C ATOM 282 CG LYS A 20 5.696 -10.911 2.952 1.00 0.00 C ATOM 283 CD LYS A 20 6.277 -11.490 4.244 1.00 0.00 C ATOM 284 CE LYS A 20 5.188 -12.262 4.992 1.00 0.00 C ATOM 285 NZ LYS A 20 4.673 -11.307 6.014 1.00 0.00 N ATOM 0 H LYS A 20 5.309 -8.328 1.040 1.00 0.00 H new ATOM 0 HA LYS A 20 5.967 -8.543 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.609 -9.876 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.689 -10.131 2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.729 -10.450 3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.526 -11.708 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.114 -12.150 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.666 -10.688 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.395 -12.582 4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.591 -13.161 5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.921 -11.764 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.448 -11.025 6.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.290 -10.464 5.540 1.00 0.00 H new ATOM 299 N ARG A 21 7.919 -7.141 1.719 1.00 0.00 N ATOM 300 CA ARG A 21 9.090 -6.227 1.606 1.00 0.00 C ATOM 301 C ARG A 21 8.655 -4.797 1.911 1.00 0.00 C ATOM 302 O ARG A 21 7.506 -4.446 1.747 1.00 0.00 O ATOM 303 CB ARG A 21 9.551 -6.350 0.154 1.00 0.00 C ATOM 304 CG ARG A 21 9.915 -7.806 -0.145 1.00 0.00 C ATOM 305 CD ARG A 21 9.585 -8.127 -1.604 1.00 0.00 C ATOM 306 NE ARG A 21 8.196 -8.662 -1.575 1.00 0.00 N ATOM 307 CZ ARG A 21 7.992 -9.936 -1.379 1.00 0.00 C ATOM 308 NH1 ARG A 21 8.919 -10.669 -0.826 1.00 0.00 N ATOM 309 NH2 ARG A 21 6.859 -10.478 -1.737 1.00 0.00 N ATOM 0 H ARG A 21 7.474 -7.385 0.834 1.00 0.00 H new ATOM 0 HA ARG A 21 9.888 -6.479 2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.761 -6.016 -0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.412 -5.705 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.975 -7.973 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.364 -8.473 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.652 -7.237 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.281 -8.858 -2.015 1.00 0.00 H new ATOM 0 HE ARG A 21 7.404 -8.033 -1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.804 -10.246 -0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.758 -11.665 -0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.134 -9.906 -2.170 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.699 -11.474 -1.584 1.00 0.00 H new ATOM 323 N PRO A 22 9.594 -4.017 2.345 1.00 0.00 N ATOM 324 CA PRO A 22 9.310 -2.604 2.675 1.00 0.00 C ATOM 325 C PRO A 22 8.999 -1.813 1.411 1.00 0.00 C ATOM 326 O PRO A 22 9.637 -1.964 0.388 1.00 0.00 O ATOM 327 CB PRO A 22 10.591 -2.121 3.335 1.00 0.00 C ATOM 328 CG PRO A 22 11.656 -3.041 2.826 1.00 0.00 C ATOM 329 CD PRO A 22 10.997 -4.368 2.569 1.00 0.00 C ATOM 0 HA PRO A 22 8.441 -2.480 3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.805 -1.085 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.517 -2.165 4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.102 -2.648 1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.460 -3.143 3.555 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.428 -4.869 1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.111 -5.043 3.417 1.00 0.00 H new ATOM 337 N LEU A 23 8.008 -0.979 1.481 1.00 0.00 N ATOM 338 CA LEU A 23 7.618 -0.174 0.295 1.00 0.00 C ATOM 339 C LEU A 23 7.691 1.323 0.602 1.00 0.00 C ATOM 340 O LEU A 23 7.171 1.784 1.599 1.00 0.00 O ATOM 341 CB LEU A 23 6.189 -0.602 0.002 1.00 0.00 C ATOM 342 CG LEU A 23 6.173 -1.383 -1.302 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.847 -2.134 -1.437 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.336 -0.407 -2.471 1.00 0.00 C ATOM 0 H LEU A 23 7.445 -0.817 2.316 1.00 0.00 H new ATOM 0 HA LEU A 23 8.281 -0.337 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.804 -1.217 0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.541 0.271 -0.072 1.00 0.00 H new ATOM 0 HG LEU A 23 6.991 -2.103 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.839 -2.693 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.733 -2.824 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.023 -1.421 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.326 -0.960 -3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.516 0.311 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.283 0.124 -2.373 1.00 0.00 H new ATOM 356 N PRO A 24 8.343 2.029 -0.281 1.00 0.00 N ATOM 357 CA PRO A 24 8.505 3.492 -0.125 1.00 0.00 C ATOM 358 C PRO A 24 7.216 4.225 -0.506 1.00 0.00 C ATOM 359 O PRO A 24 6.312 3.662 -1.091 1.00 0.00 O ATOM 360 CB PRO A 24 9.623 3.835 -1.101 1.00 0.00 C ATOM 361 CG PRO A 24 9.590 2.754 -2.137 1.00 0.00 C ATOM 362 CD PRO A 24 8.990 1.527 -1.495 1.00 0.00 C ATOM 0 HA PRO A 24 8.729 3.785 0.901 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.465 4.815 -1.551 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.589 3.867 -0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.997 3.065 -2.997 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.595 2.543 -2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.272 1.044 -2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.755 0.787 -1.260 1.00 0.00 H new ATOM 370 N GLN A 25 7.134 5.480 -0.171 1.00 0.00 N ATOM 371 CA GLN A 25 5.921 6.277 -0.492 1.00 0.00 C ATOM 372 C GLN A 25 6.173 7.180 -1.705 1.00 0.00 C ATOM 373 O GLN A 25 5.311 7.366 -2.541 1.00 0.00 O ATOM 374 CB GLN A 25 5.685 7.113 0.766 1.00 0.00 C ATOM 375 CG GLN A 25 4.821 8.337 0.438 1.00 0.00 C ATOM 376 CD GLN A 25 3.774 7.972 -0.615 1.00 0.00 C ATOM 377 OE1 GLN A 25 3.129 6.947 -0.516 1.00 0.00 O ATOM 378 NE2 GLN A 25 3.581 8.771 -1.629 1.00 0.00 N ATOM 0 H GLN A 25 7.866 5.994 0.318 1.00 0.00 H new ATOM 0 HA GLN A 25 5.064 5.655 -0.749 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.194 6.506 1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.640 7.434 1.182 1.00 0.00 H new ATOM 0 HG2 GLN A 25 4.329 8.698 1.341 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.450 9.148 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.123 9.631 -1.711 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.888 8.535 -2.339 1.00 0.00 H new ATOM 387 N VAL A 26 7.344 7.745 -1.806 1.00 0.00 N ATOM 388 CA VAL A 26 7.645 8.641 -2.956 1.00 0.00 C ATOM 389 C VAL A 26 7.671 7.853 -4.272 1.00 0.00 C ATOM 390 O VAL A 26 7.920 8.405 -5.326 1.00 0.00 O ATOM 391 CB VAL A 26 9.023 9.215 -2.632 1.00 0.00 C ATOM 392 CG1 VAL A 26 9.779 9.504 -3.925 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.856 10.514 -1.840 1.00 0.00 C ATOM 0 H VAL A 26 8.107 7.624 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 26 6.892 9.418 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 26 9.585 8.493 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.761 9.913 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.898 8.580 -4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.219 10.225 -4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.838 10.927 -1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.292 11.233 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.319 10.309 -0.914 1.00 0.00 H new ATOM 403 N LEU A 27 7.419 6.574 -4.225 1.00 0.00 N ATOM 404 CA LEU A 27 7.436 5.771 -5.482 1.00 0.00 C ATOM 405 C LEU A 27 6.018 5.321 -5.853 1.00 0.00 C ATOM 406 O LEU A 27 5.746 4.977 -6.986 1.00 0.00 O ATOM 407 CB LEU A 27 8.318 4.563 -5.167 1.00 0.00 C ATOM 408 CG LEU A 27 9.741 4.829 -5.661 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.222 6.180 -5.128 1.00 0.00 C ATOM 410 CD2 LEU A 27 10.670 3.723 -5.155 1.00 0.00 C ATOM 0 H LEU A 27 7.203 6.052 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 27 7.813 6.344 -6.329 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.324 4.373 -4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.916 3.671 -5.646 1.00 0.00 H new ATOM 0 HG LEU A 27 9.751 4.844 -6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.236 6.370 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.560 6.969 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.213 6.165 -4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.685 3.911 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.660 3.710 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.328 2.759 -5.533 1.00 0.00 H new ATOM 422 N LEU A 28 5.112 5.314 -4.911 1.00 0.00 N ATOM 423 CA LEU A 28 3.723 4.879 -5.222 1.00 0.00 C ATOM 424 C LEU A 28 2.818 6.092 -5.451 1.00 0.00 C ATOM 425 O LEU A 28 3.178 7.212 -5.146 1.00 0.00 O ATOM 426 CB LEU A 28 3.272 4.105 -3.988 1.00 0.00 C ATOM 427 CG LEU A 28 4.321 3.050 -3.632 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.118 2.595 -2.187 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.172 1.849 -4.570 1.00 0.00 C ATOM 0 H LEU A 28 5.275 5.590 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 28 3.675 4.276 -6.129 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.129 4.788 -3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.311 3.627 -4.177 1.00 0.00 H new ATOM 0 HG LEU A 28 5.318 3.477 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.866 1.843 -1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.222 3.450 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.122 2.167 -2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.919 1.096 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.175 1.423 -4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.316 2.172 -5.601 1.00 0.00 H new ATOM 441 N SER A 29 1.645 5.880 -5.989 1.00 0.00 N ATOM 442 CA SER A 29 0.729 7.029 -6.236 1.00 0.00 C ATOM 443 C SER A 29 -0.301 7.165 -5.110 1.00 0.00 C ATOM 444 O SER A 29 -0.236 8.071 -4.302 1.00 0.00 O ATOM 445 CB SER A 29 0.030 6.713 -7.555 1.00 0.00 C ATOM 446 OG SER A 29 -0.832 7.789 -7.900 1.00 0.00 O ATOM 0 H SER A 29 1.285 4.967 -6.266 1.00 0.00 H new ATOM 0 HA SER A 29 1.275 7.971 -6.274 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.768 6.556 -8.342 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.541 5.789 -7.465 1.00 0.00 H new ATOM 0 HG SER A 29 -1.281 7.589 -8.748 1.00 0.00 H new ATOM 452 N SER A 30 -1.259 6.283 -5.060 1.00 0.00 N ATOM 453 CA SER A 30 -2.302 6.377 -3.995 1.00 0.00 C ATOM 454 C SER A 30 -2.648 4.991 -3.446 1.00 0.00 C ATOM 455 O SER A 30 -1.898 4.046 -3.595 1.00 0.00 O ATOM 456 CB SER A 30 -3.518 6.989 -4.691 1.00 0.00 C ATOM 457 OG SER A 30 -3.928 6.137 -5.752 1.00 0.00 O ATOM 0 H SER A 30 -1.367 5.502 -5.707 1.00 0.00 H new ATOM 0 HA SER A 30 -1.964 6.972 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.332 7.119 -3.978 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.271 7.978 -5.078 1.00 0.00 H new ATOM 0 HG SER A 30 -4.763 5.687 -5.506 1.00 0.00 H new ATOM 463 N TRP A 31 -3.779 4.869 -2.809 1.00 0.00 N ATOM 464 CA TRP A 31 -4.186 3.551 -2.243 1.00 0.00 C ATOM 465 C TRP A 31 -5.700 3.506 -2.056 1.00 0.00 C ATOM 466 O TRP A 31 -6.387 4.497 -2.196 1.00 0.00 O ATOM 467 CB TRP A 31 -3.503 3.472 -0.879 1.00 0.00 C ATOM 468 CG TRP A 31 -4.093 4.506 0.020 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.934 5.832 -0.143 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.926 4.332 1.203 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.605 6.494 0.868 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.238 5.612 1.722 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.435 3.204 1.872 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.025 5.766 2.863 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.231 3.358 3.020 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.524 4.636 3.513 1.00 0.00 C ATOM 0 H TRP A 31 -4.442 5.628 -2.655 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.906 2.725 -2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.635 2.479 -0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.430 3.633 -0.985 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.372 6.303 -0.936 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.630 7.509 0.971 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.213 2.214 1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.247 6.753 3.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.619 2.486 3.525 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.136 4.747 4.396 1.00 0.00 H new ATOM 487 N TYR A 32 -6.220 2.364 -1.716 1.00 0.00 N ATOM 488 CA TYR A 32 -7.686 2.249 -1.489 1.00 0.00 C ATOM 489 C TYR A 32 -7.976 1.001 -0.651 1.00 0.00 C ATOM 490 O TYR A 32 -7.373 -0.035 -0.843 1.00 0.00 O ATOM 491 CB TYR A 32 -8.317 2.184 -2.885 1.00 0.00 C ATOM 492 CG TYR A 32 -8.195 0.800 -3.464 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.930 -0.250 -2.914 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.357 0.572 -4.561 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.830 -1.534 -3.457 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.257 -0.712 -5.108 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.994 -1.766 -4.556 1.00 0.00 C ATOM 498 OH TYR A 32 -7.896 -3.034 -5.095 1.00 0.00 O ATOM 0 H TYR A 32 -5.692 1.501 -1.585 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.100 3.090 -0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.368 2.467 -2.827 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.829 2.903 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.577 -0.071 -2.068 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.788 1.386 -4.985 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.397 -2.347 -3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.612 -0.890 -5.956 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.274 -3.020 -5.852 1.00 0.00 H new ATOM 508 N PRO A 33 -8.873 1.165 0.282 1.00 0.00 N ATOM 509 CA PRO A 33 -9.240 0.062 1.211 1.00 0.00 C ATOM 510 C PRO A 33 -9.896 -1.102 0.465 1.00 0.00 C ATOM 511 O PRO A 33 -10.368 -0.958 -0.644 1.00 0.00 O ATOM 512 CB PRO A 33 -10.212 0.726 2.182 1.00 0.00 C ATOM 513 CG PRO A 33 -10.762 1.881 1.421 1.00 0.00 C ATOM 514 CD PRO A 33 -9.642 2.380 0.555 1.00 0.00 C ATOM 0 HA PRO A 33 -8.377 -0.376 1.712 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.001 0.039 2.487 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.706 1.053 3.090 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.617 1.578 0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.110 2.662 2.096 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.013 2.837 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.041 3.132 1.066 1.00 0.00 H new ATOM 522 N THR A 34 -9.921 -2.262 1.064 1.00 0.00 N ATOM 523 CA THR A 34 -10.536 -3.438 0.383 1.00 0.00 C ATOM 524 C THR A 34 -11.855 -3.817 1.060 1.00 0.00 C ATOM 525 O THR A 34 -12.262 -3.214 2.032 1.00 0.00 O ATOM 526 CB THR A 34 -9.516 -4.572 0.537 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.756 -5.255 1.760 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.093 -4.004 0.542 1.00 0.00 C ATOM 0 H THR A 34 -9.543 -2.446 1.993 1.00 0.00 H new ATOM 0 HA THR A 34 -10.762 -3.230 -0.663 1.00 0.00 H new ATOM 0 HB THR A 34 -9.620 -5.263 -0.300 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.029 -5.065 2.389 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.377 -4.818 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.907 -3.481 -0.396 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.982 -3.308 1.374 1.00 0.00 H new ATOM 640 N GLY A 42 -8.015 -5.213 4.108 1.00 0.00 N ATOM 641 CA GLY A 42 -6.766 -4.470 4.443 1.00 0.00 C ATOM 642 C GLY A 42 -6.637 -3.246 3.537 1.00 0.00 C ATOM 643 O GLY A 42 -7.617 -2.664 3.118 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.784 -4.161 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.900 -5.120 4.318 1.00 0.00 H new ATOM 647 N VAL A 43 -5.432 -2.848 3.231 1.00 0.00 N ATOM 648 CA VAL A 43 -5.241 -1.662 2.351 1.00 0.00 C ATOM 649 C VAL A 43 -4.363 -2.024 1.153 1.00 0.00 C ATOM 650 O VAL A 43 -3.393 -2.746 1.275 1.00 0.00 O ATOM 651 CB VAL A 43 -4.544 -0.618 3.228 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.641 0.265 2.363 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.594 0.264 3.903 1.00 0.00 C ATOM 0 H VAL A 43 -4.572 -3.293 3.553 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.186 -1.293 1.952 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.946 -1.129 3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.147 1.006 2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.889 -0.353 1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.243 0.772 1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.098 1.007 4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.189 0.768 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.245 -0.354 4.522 1.00 0.00 H new ATOM 663 N ILE A 44 -4.689 -1.514 0.000 1.00 0.00 N ATOM 664 CA ILE A 44 -3.866 -1.810 -1.203 1.00 0.00 C ATOM 665 C ILE A 44 -3.353 -0.496 -1.794 1.00 0.00 C ATOM 666 O ILE A 44 -4.071 0.480 -1.874 1.00 0.00 O ATOM 667 CB ILE A 44 -4.803 -2.541 -2.173 1.00 0.00 C ATOM 668 CG1 ILE A 44 -4.299 -2.375 -3.614 1.00 0.00 C ATOM 669 CG2 ILE A 44 -6.221 -1.979 -2.055 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.656 -0.983 -4.143 1.00 0.00 C ATOM 0 H ILE A 44 -5.491 -0.904 -0.161 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.992 -2.423 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.817 -3.601 -1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.219 -2.519 -3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -4.743 -3.139 -4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.879 -2.504 -2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.583 -2.116 -1.036 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.213 -0.916 -2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.293 -0.878 -5.165 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.738 -0.854 -4.127 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.191 -0.224 -3.513 1.00 0.00 H new ATOM 682 N PHE A 45 -2.112 -0.455 -2.189 1.00 0.00 N ATOM 683 CA PHE A 45 -1.552 0.803 -2.746 1.00 0.00 C ATOM 684 C PHE A 45 -1.309 0.675 -4.250 1.00 0.00 C ATOM 685 O PHE A 45 -0.890 -0.354 -4.737 1.00 0.00 O ATOM 686 CB PHE A 45 -0.214 0.969 -2.032 1.00 0.00 C ATOM 687 CG PHE A 45 -0.436 1.230 -0.564 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.638 2.537 -0.108 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.429 0.164 0.341 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.837 2.778 1.256 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.625 0.405 1.705 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.829 1.710 2.162 1.00 0.00 C ATOM 0 H PHE A 45 -1.462 -1.240 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.228 1.646 -2.602 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.390 0.071 -2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.343 1.794 -2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.640 3.359 -0.808 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.272 -0.844 -0.013 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.997 3.786 1.610 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.619 -0.417 2.405 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.981 1.895 3.215 1.00 0.00 H new ATOM 702 N LEU A 46 -1.540 1.725 -4.984 1.00 0.00 N ATOM 703 CA LEU A 46 -1.291 1.675 -6.447 1.00 0.00 C ATOM 704 C LEU A 46 -0.077 2.546 -6.772 1.00 0.00 C ATOM 705 O LEU A 46 -0.037 3.718 -6.448 1.00 0.00 O ATOM 706 CB LEU A 46 -2.551 2.245 -7.096 1.00 0.00 C ATOM 707 CG LEU A 46 -3.263 1.143 -7.882 1.00 0.00 C ATOM 708 CD1 LEU A 46 -2.247 0.408 -8.755 1.00 0.00 C ATOM 709 CD2 LEU A 46 -3.906 0.154 -6.907 1.00 0.00 C ATOM 0 H LEU A 46 -1.891 2.616 -4.633 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.086 0.667 -6.806 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.215 2.649 -6.332 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.290 3.069 -7.760 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.035 1.585 -8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.751 -0.378 -9.317 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.787 1.112 -9.449 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.477 -0.034 -8.123 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.413 -0.631 -7.467 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.135 -0.290 -6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.628 0.678 -6.281 1.00 0.00 H new ATOM 721 N THR A 47 0.918 1.979 -7.393 1.00 0.00 N ATOM 722 CA THR A 47 2.139 2.767 -7.723 1.00 0.00 C ATOM 723 C THR A 47 1.781 3.980 -8.575 1.00 0.00 C ATOM 724 O THR A 47 0.686 4.497 -8.507 1.00 0.00 O ATOM 725 CB THR A 47 3.031 1.805 -8.514 1.00 0.00 C ATOM 726 OG1 THR A 47 2.445 1.555 -9.788 1.00 0.00 O ATOM 727 CG2 THR A 47 3.171 0.490 -7.746 1.00 0.00 C ATOM 0 H THR A 47 0.939 1.003 -7.687 1.00 0.00 H new ATOM 0 HA THR A 47 2.633 3.146 -6.828 1.00 0.00 H new ATOM 0 HB THR A 47 4.017 2.250 -8.650 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.152 1.438 -10.456 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.806 -0.194 -8.309 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.620 0.684 -6.772 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.187 0.042 -7.609 1.00 0.00 H new ATOM 735 N LYS A 48 2.700 4.425 -9.386 1.00 0.00 N ATOM 736 CA LYS A 48 2.427 5.592 -10.267 1.00 0.00 C ATOM 737 C LYS A 48 2.324 5.097 -11.710 1.00 0.00 C ATOM 738 O LYS A 48 2.241 5.867 -12.646 1.00 0.00 O ATOM 739 CB LYS A 48 3.633 6.514 -10.097 1.00 0.00 C ATOM 740 CG LYS A 48 3.419 7.420 -8.882 1.00 0.00 C ATOM 741 CD LYS A 48 3.928 8.827 -9.199 1.00 0.00 C ATOM 742 CE LYS A 48 2.754 9.809 -9.188 1.00 0.00 C ATOM 743 NZ LYS A 48 3.076 10.779 -8.104 1.00 0.00 N ATOM 0 H LYS A 48 3.635 4.027 -9.476 1.00 0.00 H new ATOM 0 HA LYS A 48 1.499 6.109 -10.021 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.540 5.923 -9.968 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.771 7.118 -10.994 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.361 7.454 -8.623 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.946 7.017 -8.017 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.675 9.129 -8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.416 8.838 -10.174 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.650 10.311 -10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.812 9.297 -8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.317 11.486 -8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.162 10.273 -7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.974 11.256 -8.321 1.00 0.00 H new ATOM 757 N ARG A 49 2.339 3.803 -11.882 1.00 0.00 N ATOM 758 CA ARG A 49 2.254 3.215 -13.247 1.00 0.00 C ATOM 759 C ARG A 49 1.033 2.300 -13.352 1.00 0.00 C ATOM 760 O ARG A 49 -0.010 2.689 -13.839 1.00 0.00 O ATOM 761 CB ARG A 49 3.543 2.407 -13.394 1.00 0.00 C ATOM 762 CG ARG A 49 4.636 3.289 -14.001 1.00 0.00 C ATOM 763 CD ARG A 49 5.512 3.860 -12.884 1.00 0.00 C ATOM 764 NE ARG A 49 6.802 4.200 -13.545 1.00 0.00 N ATOM 765 CZ ARG A 49 6.842 5.122 -14.465 1.00 0.00 C ATOM 766 NH1 ARG A 49 5.855 5.968 -14.585 1.00 0.00 N ATOM 767 NH2 ARG A 49 7.867 5.200 -15.269 1.00 0.00 N ATOM 0 H ARG A 49 2.407 3.122 -11.126 1.00 0.00 H new ATOM 0 HA ARG A 49 2.148 3.972 -14.024 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.862 2.033 -12.421 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.369 1.538 -14.028 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.245 2.707 -14.693 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.187 4.099 -14.575 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.054 4.741 -12.434 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.657 3.133 -12.085 1.00 0.00 H new ATOM 0 HE ARG A 49 7.656 3.710 -13.277 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.052 5.907 -13.959 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.887 6.690 -15.305 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.638 4.539 -15.178 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.897 5.922 -15.989 1.00 0.00 H new ATOM 781 N GLY A 50 1.157 1.083 -12.898 1.00 0.00 N ATOM 782 CA GLY A 50 0.009 0.138 -12.969 1.00 0.00 C ATOM 783 C GLY A 50 0.253 -1.039 -12.022 1.00 0.00 C ATOM 784 O GLY A 50 -0.311 -2.104 -12.182 1.00 0.00 O ATOM 0 H GLY A 50 2.006 0.702 -12.480 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.914 0.650 -12.698 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.115 -0.223 -13.990 1.00 0.00 H new ATOM 788 N ARG A 51 1.087 -0.858 -11.035 1.00 0.00 N ATOM 789 CA ARG A 51 1.364 -1.967 -10.078 1.00 0.00 C ATOM 790 C ARG A 51 0.560 -1.760 -8.793 1.00 0.00 C ATOM 791 O ARG A 51 0.450 -0.659 -8.290 1.00 0.00 O ATOM 792 CB ARG A 51 2.863 -1.879 -9.792 1.00 0.00 C ATOM 793 CG ARG A 51 3.610 -2.887 -10.668 1.00 0.00 C ATOM 794 CD ARG A 51 5.078 -2.472 -10.785 1.00 0.00 C ATOM 795 NE ARG A 51 5.747 -3.083 -9.603 1.00 0.00 N ATOM 796 CZ ARG A 51 7.035 -3.288 -9.615 1.00 0.00 C ATOM 797 NH1 ARG A 51 7.853 -2.324 -9.288 1.00 0.00 N ATOM 798 NH2 ARG A 51 7.508 -4.456 -9.954 1.00 0.00 N ATOM 0 H ARG A 51 1.589 0.010 -10.850 1.00 0.00 H new ATOM 0 HA ARG A 51 1.084 -2.941 -10.479 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.224 -0.870 -9.992 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.056 -2.083 -8.739 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.537 -3.885 -10.236 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.154 -2.933 -11.657 1.00 0.00 H new ATOM 0 HD2 ARG A 51 5.517 -2.831 -11.716 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.183 -1.387 -10.781 1.00 0.00 H new ATOM 0 HE ARG A 51 5.197 -3.341 -8.783 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.485 -1.410 -9.023 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.860 -2.485 -9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.870 -5.210 -10.210 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.515 -4.615 -9.963 1.00 0.00 H new ATOM 812 N GLN A 52 -0.013 -2.805 -8.260 1.00 0.00 N ATOM 813 CA GLN A 52 -0.815 -2.659 -7.017 1.00 0.00 C ATOM 814 C GLN A 52 -0.093 -3.304 -5.832 1.00 0.00 C ATOM 815 O GLN A 52 0.700 -4.211 -5.989 1.00 0.00 O ATOM 816 CB GLN A 52 -2.122 -3.395 -7.303 1.00 0.00 C ATOM 817 CG GLN A 52 -2.446 -3.328 -8.799 1.00 0.00 C ATOM 818 CD GLN A 52 -3.772 -4.044 -9.070 1.00 0.00 C ATOM 819 OE1 GLN A 52 -4.624 -4.208 -8.095 1.00 0.00 O flip ATOM 820 NE2 GLN A 52 -4.034 -4.458 -10.182 1.00 0.00 N flip ATOM 0 H GLN A 52 0.041 -3.753 -8.633 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.977 -1.613 -6.757 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.040 -4.435 -6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.933 -2.950 -6.727 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -2.510 -2.289 -9.121 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.646 -3.792 -9.376 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.368 -4.330 -10.944 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.920 -4.934 -10.353 1.00 0.00 H new ATOM 829 N VAL A 53 -0.369 -2.839 -4.646 1.00 0.00 N ATOM 830 CA VAL A 53 0.283 -3.408 -3.437 1.00 0.00 C ATOM 831 C VAL A 53 -0.768 -3.613 -2.339 1.00 0.00 C ATOM 832 O VAL A 53 -1.784 -2.955 -2.324 1.00 0.00 O ATOM 833 CB VAL A 53 1.304 -2.347 -3.022 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.489 -2.378 -1.508 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.643 -2.637 -3.704 1.00 0.00 C ATOM 0 H VAL A 53 -1.026 -2.081 -4.462 1.00 0.00 H new ATOM 0 HA VAL A 53 0.752 -4.376 -3.616 1.00 0.00 H new ATOM 0 HB VAL A 53 0.946 -1.362 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.217 -1.621 -1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.536 -2.173 -1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.847 -3.362 -1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.372 -1.882 -3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.999 -3.622 -3.403 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.513 -2.613 -4.786 1.00 0.00 H new ATOM 845 N CYS A 54 -0.545 -4.520 -1.428 1.00 0.00 N ATOM 846 CA CYS A 54 -1.548 -4.743 -0.355 1.00 0.00 C ATOM 847 C CYS A 54 -0.854 -5.035 0.976 1.00 0.00 C ATOM 848 O CYS A 54 -0.121 -5.995 1.102 1.00 0.00 O ATOM 849 CB CYS A 54 -2.329 -5.964 -0.814 1.00 0.00 C ATOM 850 SG CYS A 54 -4.087 -5.728 -0.460 1.00 0.00 S ATOM 0 H CYS A 54 0.284 -5.112 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.183 -3.872 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.181 -6.123 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.962 -6.855 -0.306 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.249 -4.636 0.227 1.00 0.00 H new ATOM 855 N ALA A 55 -1.082 -4.224 1.973 1.00 0.00 N ATOM 856 CA ALA A 55 -0.435 -4.475 3.290 1.00 0.00 C ATOM 857 C ALA A 55 -1.412 -4.167 4.427 1.00 0.00 C ATOM 858 O ALA A 55 -2.410 -3.496 4.238 1.00 0.00 O ATOM 859 CB ALA A 55 0.758 -3.523 3.338 1.00 0.00 C ATOM 0 H ALA A 55 -1.685 -3.403 1.932 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.130 -5.515 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.287 -3.650 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.433 -3.744 2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.406 -2.495 3.254 1.00 0.00 H new ATOM 865 N ASP A 56 -1.133 -4.651 5.606 1.00 0.00 N ATOM 866 CA ASP A 56 -2.042 -4.381 6.754 1.00 0.00 C ATOM 867 C ASP A 56 -1.829 -2.952 7.255 1.00 0.00 C ATOM 868 O ASP A 56 -0.783 -2.618 7.776 1.00 0.00 O ATOM 869 CB ASP A 56 -1.644 -5.394 7.827 1.00 0.00 C ATOM 870 CG ASP A 56 -2.581 -5.259 9.029 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.515 -4.480 8.942 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.347 -5.936 10.017 1.00 0.00 O ATOM 0 H ASP A 56 -0.316 -5.221 5.823 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.094 -4.475 6.485 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.695 -6.406 7.424 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.612 -5.226 8.136 1.00 0.00 H new ATOM 877 N LYS A 57 -2.807 -2.105 7.092 1.00 0.00 N ATOM 878 CA LYS A 57 -2.657 -0.694 7.549 1.00 0.00 C ATOM 879 C LYS A 57 -1.908 -0.637 8.884 1.00 0.00 C ATOM 880 O LYS A 57 -1.253 0.337 9.195 1.00 0.00 O ATOM 881 CB LYS A 57 -4.086 -0.176 7.714 1.00 0.00 C ATOM 882 CG LYS A 57 -4.159 1.277 7.241 1.00 0.00 C ATOM 883 CD LYS A 57 -5.610 1.638 6.920 1.00 0.00 C ATOM 884 CE LYS A 57 -6.048 2.814 7.797 1.00 0.00 C ATOM 885 NZ LYS A 57 -7.494 3.002 7.492 1.00 0.00 N ATOM 0 H LYS A 57 -3.704 -2.329 6.662 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.083 -0.095 6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.776 -0.792 7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.391 -0.246 8.758 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.770 1.941 8.013 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.535 1.415 6.358 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.706 1.900 5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.257 0.779 7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.892 2.598 8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.476 3.713 7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.868 3.792 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.611 3.213 6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.014 2.133 7.727 1.00 0.00 H new ATOM 899 N SER A 58 -1.998 -1.671 9.673 1.00 0.00 N ATOM 900 CA SER A 58 -1.290 -1.668 10.986 1.00 0.00 C ATOM 901 C SER A 58 0.214 -1.481 10.780 1.00 0.00 C ATOM 902 O SER A 58 0.943 -1.174 11.702 1.00 0.00 O ATOM 903 CB SER A 58 -1.583 -3.036 11.600 1.00 0.00 C ATOM 904 OG SER A 58 -0.750 -4.013 10.988 1.00 0.00 O ATOM 0 H SER A 58 -2.530 -2.517 9.467 1.00 0.00 H new ATOM 0 HA SER A 58 -1.623 -0.854 11.630 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.405 -3.011 12.675 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.632 -3.295 11.457 1.00 0.00 H new ATOM 0 HG SER A 58 -1.223 -4.871 10.954 1.00 0.00 H new ATOM 910 N LYS A 59 0.683 -1.660 9.578 1.00 0.00 N ATOM 911 CA LYS A 59 2.138 -1.489 9.314 1.00 0.00 C ATOM 912 C LYS A 59 2.521 -0.014 9.411 1.00 0.00 C ATOM 913 O LYS A 59 2.010 0.821 8.693 1.00 0.00 O ATOM 914 CB LYS A 59 2.339 -2.002 7.893 1.00 0.00 C ATOM 915 CG LYS A 59 2.867 -3.438 7.935 1.00 0.00 C ATOM 916 CD LYS A 59 4.232 -3.463 8.627 1.00 0.00 C ATOM 917 CE LYS A 59 4.068 -3.972 10.060 1.00 0.00 C ATOM 918 NZ LYS A 59 5.020 -5.113 10.174 1.00 0.00 N ATOM 0 H LYS A 59 0.122 -1.917 8.766 1.00 0.00 H new ATOM 0 HA LYS A 59 2.757 -2.025 10.034 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.397 -1.966 7.346 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.041 -1.361 7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.165 -4.079 8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.954 -3.834 6.923 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.919 -4.107 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.667 -2.464 8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.298 -3.191 10.785 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.044 -4.292 10.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.966 -5.516 11.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.772 -5.843 9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.988 -4.777 9.994 1.00 0.00 H new ATOM 932 N ASP A 60 3.419 0.308 10.294 1.00 0.00 N ATOM 933 CA ASP A 60 3.843 1.726 10.448 1.00 0.00 C ATOM 934 C ASP A 60 4.154 2.346 9.083 1.00 0.00 C ATOM 935 O ASP A 60 3.602 3.364 8.714 1.00 0.00 O ATOM 936 CB ASP A 60 5.104 1.661 11.307 1.00 0.00 C ATOM 937 CG ASP A 60 4.721 1.758 12.785 1.00 0.00 C ATOM 938 OD1 ASP A 60 4.213 0.781 13.311 1.00 0.00 O ATOM 939 OD2 ASP A 60 4.943 2.808 13.366 1.00 0.00 O ATOM 0 H ASP A 60 3.881 -0.352 10.920 1.00 0.00 H new ATOM 0 HA ASP A 60 3.066 2.343 10.900 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.637 0.729 11.119 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.780 2.474 11.042 1.00 0.00 H new ATOM 944 N TRP A 61 5.034 1.745 8.331 1.00 0.00 N ATOM 945 CA TRP A 61 5.378 2.308 6.994 1.00 0.00 C ATOM 946 C TRP A 61 4.116 2.454 6.142 1.00 0.00 C ATOM 947 O TRP A 61 3.949 3.418 5.417 1.00 0.00 O ATOM 948 CB TRP A 61 6.348 1.300 6.373 1.00 0.00 C ATOM 949 CG TRP A 61 5.611 0.103 5.863 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.302 -0.984 6.599 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.103 -0.154 4.521 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.645 -1.900 5.795 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.497 -1.432 4.505 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.111 0.587 3.331 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.921 -1.954 3.343 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.531 0.066 2.163 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.937 -1.204 2.169 1.00 0.00 C ATOM 0 H TRP A 61 5.529 0.890 8.583 1.00 0.00 H new ATOM 0 HA TRP A 61 5.823 3.300 7.064 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.896 1.771 5.557 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.084 0.991 7.115 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.530 -1.118 7.646 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.311 -2.809 6.116 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.567 1.566 3.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.466 -2.933 3.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.543 0.648 1.253 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.494 -1.599 1.267 1.00 0.00 H new ATOM 968 N VAL A 62 3.222 1.514 6.231 1.00 0.00 N ATOM 969 CA VAL A 62 1.972 1.600 5.439 1.00 0.00 C ATOM 970 C VAL A 62 1.103 2.753 5.950 1.00 0.00 C ATOM 971 O VAL A 62 0.738 3.642 5.207 1.00 0.00 O ATOM 972 CB VAL A 62 1.289 0.255 5.667 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.219 0.432 5.601 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.722 -0.726 4.580 1.00 0.00 C ATOM 0 H VAL A 62 3.305 0.686 6.821 1.00 0.00 H new ATOM 0 HA VAL A 62 2.151 1.794 4.381 1.00 0.00 H new ATOM 0 HB VAL A 62 1.572 -0.130 6.647 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.706 -0.530 5.764 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.537 1.135 6.371 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.497 0.818 4.620 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.234 -1.687 4.742 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.438 -0.335 3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.803 -0.857 4.618 1.00 0.00 H new ATOM 984 N LYS A 63 0.769 2.750 7.210 1.00 0.00 N ATOM 985 CA LYS A 63 -0.068 3.845 7.754 1.00 0.00 C ATOM 986 C LYS A 63 0.398 5.179 7.172 1.00 0.00 C ATOM 987 O LYS A 63 -0.386 5.947 6.652 1.00 0.00 O ATOM 988 CB LYS A 63 0.165 3.787 9.260 1.00 0.00 C ATOM 989 CG LYS A 63 -1.090 4.262 9.983 1.00 0.00 C ATOM 990 CD LYS A 63 -0.724 4.753 11.384 1.00 0.00 C ATOM 991 CE LYS A 63 -1.355 3.830 12.430 1.00 0.00 C ATOM 992 NZ LYS A 63 -2.717 4.387 12.661 1.00 0.00 N ATOM 0 H LYS A 63 1.042 2.034 7.884 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.125 3.746 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.410 2.769 9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.015 4.413 9.532 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.565 5.065 9.418 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.813 3.449 10.050 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.359 4.769 11.504 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.075 5.775 11.526 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.404 2.802 12.071 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.771 3.819 13.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.214 3.808 13.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.638 5.364 13.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.251 4.379 11.769 1.00 0.00 H new ATOM 1006 N LYS A 64 1.673 5.451 7.229 1.00 0.00 N ATOM 1007 CA LYS A 64 2.175 6.725 6.649 1.00 0.00 C ATOM 1008 C LYS A 64 1.740 6.798 5.186 1.00 0.00 C ATOM 1009 O LYS A 64 1.306 7.825 4.705 1.00 0.00 O ATOM 1010 CB LYS A 64 3.700 6.647 6.763 1.00 0.00 C ATOM 1011 CG LYS A 64 4.343 7.531 5.690 1.00 0.00 C ATOM 1012 CD LYS A 64 5.600 8.192 6.258 1.00 0.00 C ATOM 1013 CE LYS A 64 6.385 8.858 5.125 1.00 0.00 C ATOM 1014 NZ LYS A 64 6.814 10.173 5.676 1.00 0.00 N ATOM 0 H LYS A 64 2.383 4.851 7.649 1.00 0.00 H new ATOM 0 HA LYS A 64 1.790 7.610 7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.017 6.972 7.754 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.031 5.615 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.598 6.932 4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.636 8.293 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.326 8.933 7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.221 7.448 6.756 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.243 8.254 4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.766 8.985 4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.359 10.690 4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.976 10.729 5.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.408 10.020 6.516 1.00 0.00 H new ATOM 1028 N LEU A 65 1.838 5.702 4.484 1.00 0.00 N ATOM 1029 CA LEU A 65 1.415 5.693 3.057 1.00 0.00 C ATOM 1030 C LEU A 65 -0.073 6.036 2.961 1.00 0.00 C ATOM 1031 O LEU A 65 -0.460 6.993 2.326 1.00 0.00 O ATOM 1032 CB LEU A 65 1.665 4.262 2.576 1.00 0.00 C ATOM 1033 CG LEU A 65 3.145 4.091 2.231 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.558 2.646 2.485 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.374 4.425 0.755 1.00 0.00 C ATOM 0 H LEU A 65 2.193 4.813 4.838 1.00 0.00 H new ATOM 0 HA LEU A 65 1.958 6.422 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.377 3.551 3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.050 4.048 1.702 1.00 0.00 H new ATOM 0 HG LEU A 65 3.739 4.762 2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.613 2.521 2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.398 2.401 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.959 1.982 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.430 4.302 0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.779 3.755 0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.076 5.456 0.565 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.810 7.471 4.894 1.00 0.00 N ATOM 1065 CA GLN A 67 -2.060 8.831 5.457 1.00 0.00 C ATOM 1066 C GLN A 67 -1.634 9.912 4.459 1.00 0.00 C ATOM 1067 O GLN A 67 -2.284 10.928 4.317 1.00 0.00 O ATOM 1068 CB GLN A 67 -1.205 8.901 6.721 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.894 9.794 7.755 1.00 0.00 C ATOM 1070 CD GLN A 67 -0.837 10.532 8.580 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -0.594 10.191 9.721 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -0.196 11.536 8.048 1.00 0.00 N ATOM 0 HA GLN A 67 -3.116 8.998 5.668 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.058 7.901 7.129 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.218 9.297 6.483 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -2.546 10.511 7.255 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.525 9.191 8.409 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.400 11.822 7.090 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.510 12.035 8.590 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.547 9.702 3.768 1.00 0.00 N ATOM 1082 CA GLN A 68 -0.082 10.722 2.783 1.00 0.00 C ATOM 1083 C GLN A 68 -0.763 10.500 1.430 1.00 0.00 C ATOM 1084 O GLN A 68 -0.980 11.424 0.673 1.00 0.00 O ATOM 1085 CB GLN A 68 1.425 10.496 2.668 1.00 0.00 C ATOM 1086 CG GLN A 68 2.144 11.274 3.772 1.00 0.00 C ATOM 1087 CD GLN A 68 2.682 12.589 3.203 1.00 0.00 C ATOM 1088 OE1 GLN A 68 2.055 13.203 2.364 1.00 0.00 O ATOM 1089 NE2 GLN A 68 3.827 13.049 3.629 1.00 0.00 N ATOM 0 H GLN A 68 0.039 8.870 3.842 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.321 11.739 3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.651 9.433 2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.779 10.822 1.690 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.458 11.475 4.595 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.962 10.679 4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 68 4.354 12.533 4.334 1.00 0.00 H new ATOM 0 HE22 GLN A 68 4.195 13.925 3.257 1.00 0.00 H new ATOM 1098 N LEU A 69 -1.100 9.279 1.125 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.765 8.984 -0.174 1.00 0.00 C ATOM 1100 C LEU A 69 -3.276 9.186 -0.053 1.00 0.00 C ATOM 1101 O LEU A 69 -3.836 9.090 1.022 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.456 7.513 -0.456 1.00 0.00 C ATOM 1103 CG LEU A 69 0.015 7.217 -0.173 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.172 5.741 0.196 1.00 0.00 C ATOM 1105 CD2 LEU A 69 0.841 7.507 -1.422 1.00 0.00 C ATOM 0 H LEU A 69 -0.943 8.468 1.723 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.413 9.640 -0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.088 6.876 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.688 7.278 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 69 0.359 7.844 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.221 5.526 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.421 5.523 1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.172 5.121 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 69 1.891 7.296 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.495 6.877 -2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.728 8.556 -1.698 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.884 9.456 -1.173 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.343 9.672 -1.220 1.00 0.00 C ATOM 1119 C PRO A 70 -6.073 8.333 -1.369 1.00 0.00 C ATOM 1120 O PRO A 70 -5.955 7.662 -2.374 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.524 10.526 -2.470 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.341 10.222 -3.347 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.268 9.589 -2.492 1.00 0.00 C ATOM 0 HA PRO A 70 -5.743 10.140 -0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.459 10.285 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.562 11.586 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.630 9.549 -4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.968 11.135 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.965 8.620 -2.888 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.374 10.211 -2.452 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.827 7.937 -0.377 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.561 6.640 -0.474 1.00 0.00 C ATOM 1133 C VAL A 71 -8.429 6.622 -1.734 1.00 0.00 C ATOM 1134 O VAL A 71 -9.605 6.920 -1.691 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.440 6.583 0.773 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.157 7.921 0.943 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.477 5.468 0.613 1.00 0.00 C ATOM 0 H VAL A 71 -6.966 8.452 0.492 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.884 5.788 -0.535 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.823 6.383 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.786 7.886 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.421 8.717 1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.776 8.116 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.106 5.426 1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.097 5.670 -0.260 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -8.968 4.513 0.483 1.00 0.00 H new ATOM 1147 N THR A 72 -7.851 6.277 -2.852 1.00 0.00 N ATOM 1148 CA THR A 72 -8.630 6.236 -4.126 1.00 0.00 C ATOM 1149 C THR A 72 -10.088 5.854 -3.854 1.00 0.00 C ATOM 1150 O THR A 72 -10.386 5.119 -2.933 1.00 0.00 O ATOM 1151 CB THR A 72 -7.947 5.160 -4.970 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.631 4.942 -4.482 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.885 5.612 -6.429 1.00 0.00 C ATOM 0 H THR A 72 -6.868 6.020 -2.940 1.00 0.00 H new ATOM 0 HA THR A 72 -8.647 7.204 -4.626 1.00 0.00 H new ATOM 0 HB THR A 72 -8.517 4.233 -4.906 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.192 4.251 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.398 4.843 -7.028 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.896 5.776 -6.802 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.317 6.540 -6.499 1.00 0.00 H new