USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 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 117:sc= 1.24 USER MOD Set 1.2: A 72 THR OG1 : rot -101:sc= 0.204 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -18.5! C(o=-18!,f=-22!) USER MOD Single : A 20 LYS NZ :NH3+ -133:sc= -0.0441 (180deg=-0.445) USER MOD Single : A 25 GLN : amide:sc= -1.72 X(o=-1.7,f=-1.6) 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 -101:sc= 0.422 USER MOD Single : A 47 THR OG1 : rot 140:sc= 0.799 USER MOD Single : A 48 LYS NZ :NH3+ 160:sc= 0.0367 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -1.41 X(o=-1.4,f=-1.3) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.161 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 170:sc= -3.7! USER MOD Single : A 59 LYS NZ :NH3+ 160:sc= -0.232 (180deg=-0.619) 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= -0.406 X(o=-0.41,f=-0.074) USER MOD Single : A 68 GLN : amide:sc= -5.85! C(o=-5.8!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.655 -9.387 2.010 1.00 0.00 N ATOM 240 CA TYR A 18 -0.026 -8.256 2.756 1.00 0.00 C ATOM 241 C TYR A 18 1.434 -8.114 2.317 1.00 0.00 C ATOM 242 O TYR A 18 2.189 -9.066 2.318 1.00 0.00 O ATOM 243 CB TYR A 18 -0.116 -8.624 4.236 1.00 0.00 C ATOM 244 CG TYR A 18 -1.390 -8.074 4.847 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.327 -7.388 4.057 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.629 -8.245 6.216 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.496 -6.881 4.637 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.798 -7.738 6.794 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.732 -7.056 6.005 1.00 0.00 C ATOM 250 OH TYR A 18 -4.884 -6.555 6.577 1.00 0.00 O ATOM 0 HA TYR A 18 -0.523 -7.305 2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.091 -9.708 4.349 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.749 -8.228 4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.146 -7.251 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.909 -8.769 6.827 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.216 -6.354 4.028 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.980 -7.873 7.850 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.892 -6.765 7.534 1.00 0.00 H new ATOM 260 N GLN A 19 1.833 -6.935 1.930 1.00 0.00 N ATOM 261 CA GLN A 19 3.236 -6.731 1.478 1.00 0.00 C ATOM 262 C GLN A 19 4.218 -7.298 2.504 1.00 0.00 C ATOM 263 O GLN A 19 4.176 -6.966 3.673 1.00 0.00 O ATOM 264 CB GLN A 19 3.391 -5.212 1.339 1.00 0.00 C ATOM 265 CG GLN A 19 4.831 -4.793 1.624 1.00 0.00 C ATOM 266 CD GLN A 19 5.666 -4.982 0.360 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.328 -4.068 -0.088 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.665 -6.138 -0.235 1.00 0.00 N ATOM 0 H GLN A 19 1.245 -6.102 1.907 1.00 0.00 H new ATOM 0 HA GLN A 19 3.448 -7.244 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.108 -4.902 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.716 -4.707 2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.863 -3.751 1.944 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.242 -5.389 2.439 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.109 -6.905 0.142 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.221 -6.278 -1.079 1.00 0.00 H new ATOM 277 N LYS A 20 5.110 -8.142 2.068 1.00 0.00 N ATOM 278 CA LYS A 20 6.111 -8.726 3.005 1.00 0.00 C ATOM 279 C LYS A 20 7.340 -7.819 3.067 1.00 0.00 C ATOM 280 O LYS A 20 7.909 -7.592 4.116 1.00 0.00 O ATOM 281 CB LYS A 20 6.472 -10.086 2.405 1.00 0.00 C ATOM 282 CG LYS A 20 5.574 -11.168 3.010 1.00 0.00 C ATOM 283 CD LYS A 20 4.595 -11.671 1.948 1.00 0.00 C ATOM 284 CE LYS A 20 4.554 -13.200 1.972 1.00 0.00 C ATOM 285 NZ LYS A 20 5.865 -13.628 1.408 1.00 0.00 N ATOM 0 H LYS A 20 5.190 -8.454 1.100 1.00 0.00 H new ATOM 0 HA LYS A 20 5.729 -8.826 4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.350 -10.061 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.519 -10.316 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.181 -11.994 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.027 -10.767 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.600 -11.267 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.900 -11.321 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.419 -13.576 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.724 -13.582 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.711 -14.371 0.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.334 -12.814 0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.467 -13.999 2.171 1.00 0.00 H new ATOM 299 N ARG A 21 7.746 -7.291 1.944 1.00 0.00 N ATOM 300 CA ARG A 21 8.929 -6.386 1.923 1.00 0.00 C ATOM 301 C ARG A 21 8.494 -4.955 2.221 1.00 0.00 C ATOM 302 O ARG A 21 7.337 -4.613 2.095 1.00 0.00 O ATOM 303 CB ARG A 21 9.496 -6.505 0.504 1.00 0.00 C ATOM 304 CG ARG A 21 8.859 -5.447 -0.404 1.00 0.00 C ATOM 305 CD ARG A 21 9.482 -5.533 -1.800 1.00 0.00 C ATOM 306 NE ARG A 21 8.381 -5.171 -2.734 1.00 0.00 N ATOM 307 CZ ARG A 21 8.657 -4.820 -3.960 1.00 0.00 C ATOM 308 NH1 ARG A 21 8.882 -3.568 -4.245 1.00 0.00 N ATOM 309 NH2 ARG A 21 8.707 -5.723 -4.901 1.00 0.00 N ATOM 0 H ARG A 21 7.307 -7.449 1.037 1.00 0.00 H new ATOM 0 HA ARG A 21 9.673 -6.651 2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.578 -6.376 0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.301 -7.502 0.108 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.782 -5.604 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.013 -4.452 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.325 -4.849 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.859 -6.535 -2.003 1.00 0.00 H new ATOM 0 HE ARG A 21 7.412 -5.197 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.842 -2.862 -3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.098 -3.294 -5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.530 -6.702 -4.678 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.923 -5.449 -5.860 1.00 0.00 H new ATOM 323 N PRO A 22 9.445 -4.167 2.608 1.00 0.00 N ATOM 324 CA PRO A 22 9.173 -2.749 2.925 1.00 0.00 C ATOM 325 C PRO A 22 8.867 -1.961 1.657 1.00 0.00 C ATOM 326 O PRO A 22 9.490 -2.138 0.629 1.00 0.00 O ATOM 327 CB PRO A 22 10.461 -2.272 3.577 1.00 0.00 C ATOM 328 CG PRO A 22 11.519 -3.203 3.068 1.00 0.00 C ATOM 329 CD PRO A 22 10.854 -4.518 2.783 1.00 0.00 C ATOM 0 HA PRO A 22 8.305 -2.615 3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.681 -1.239 3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.391 -2.310 4.664 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.982 -2.803 2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.312 -3.325 3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.263 -4.987 1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 22 10.992 -5.222 3.604 1.00 0.00 H new ATOM 337 N LEU A 23 7.899 -1.099 1.729 1.00 0.00 N ATOM 338 CA LEU A 23 7.519 -0.294 0.538 1.00 0.00 C ATOM 339 C LEU A 23 7.493 1.198 0.873 1.00 0.00 C ATOM 340 O LEU A 23 6.899 1.609 1.849 1.00 0.00 O ATOM 341 CB LEU A 23 6.127 -0.790 0.174 1.00 0.00 C ATOM 342 CG LEU A 23 6.218 -1.600 -1.110 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.905 -2.350 -1.340 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.482 -0.651 -2.282 1.00 0.00 C ATOM 0 H LEU A 23 7.349 -0.914 2.568 1.00 0.00 H new ATOM 0 HA LEU A 23 8.229 -0.408 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.722 -1.403 0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.448 0.053 0.042 1.00 0.00 H new ATOM 0 HG LEU A 23 7.031 -2.322 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.973 -2.929 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.718 -3.021 -0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.087 -1.635 -1.422 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.549 -1.224 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.666 0.068 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.419 -0.120 -2.116 1.00 0.00 H new ATOM 356 N PRO A 24 8.145 1.959 0.037 1.00 0.00 N ATOM 357 CA PRO A 24 8.209 3.426 0.227 1.00 0.00 C ATOM 358 C PRO A 24 6.882 4.075 -0.174 1.00 0.00 C ATOM 359 O PRO A 24 5.937 3.407 -0.544 1.00 0.00 O ATOM 360 CB PRO A 24 9.328 3.861 -0.714 1.00 0.00 C ATOM 361 CG PRO A 24 9.383 2.804 -1.770 1.00 0.00 C ATOM 362 CD PRO A 24 8.881 1.523 -1.154 1.00 0.00 C ATOM 0 HA PRO A 24 8.390 3.715 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.121 4.840 -1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.278 3.940 -0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.769 3.084 -2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.402 2.680 -2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.236 0.976 -1.842 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.704 0.858 -0.892 1.00 0.00 H new ATOM 370 N GLN A 25 6.809 5.374 -0.101 1.00 0.00 N ATOM 371 CA GLN A 25 5.553 6.081 -0.470 1.00 0.00 C ATOM 372 C GLN A 25 5.807 7.068 -1.613 1.00 0.00 C ATOM 373 O GLN A 25 4.966 7.274 -2.466 1.00 0.00 O ATOM 374 CB GLN A 25 5.143 6.831 0.796 1.00 0.00 C ATOM 375 CG GLN A 25 3.840 7.592 0.542 1.00 0.00 C ATOM 376 CD GLN A 25 4.085 9.092 0.707 1.00 0.00 C ATOM 377 OE1 GLN A 25 4.653 9.523 1.691 1.00 0.00 O ATOM 378 NE2 GLN A 25 3.679 9.914 -0.222 1.00 0.00 N ATOM 0 H GLN A 25 7.572 5.980 0.201 1.00 0.00 H new ATOM 0 HA GLN A 25 4.781 5.393 -0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.012 6.130 1.620 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.930 7.525 1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.473 7.381 -0.462 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.071 7.260 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.202 9.554 -1.049 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.839 10.916 -0.121 1.00 0.00 H new ATOM 387 N VAL A 26 6.960 7.679 -1.637 1.00 0.00 N ATOM 388 CA VAL A 26 7.267 8.649 -2.721 1.00 0.00 C ATOM 389 C VAL A 26 7.338 7.930 -4.071 1.00 0.00 C ATOM 390 O VAL A 26 7.443 8.550 -5.111 1.00 0.00 O ATOM 391 CB VAL A 26 8.625 9.232 -2.334 1.00 0.00 C ATOM 392 CG1 VAL A 26 9.401 9.613 -3.591 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.414 10.477 -1.469 1.00 0.00 C ATOM 0 H VAL A 26 7.703 7.547 -0.950 1.00 0.00 H new ATOM 0 HA VAL A 26 6.506 9.422 -2.826 1.00 0.00 H new ATOM 0 HB VAL A 26 9.191 8.487 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.369 10.028 -3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.552 8.727 -4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.838 10.356 -4.155 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.381 10.895 -1.191 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.846 11.218 -2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.864 10.205 -0.568 1.00 0.00 H new ATOM 403 N LEU A 27 7.283 6.627 -4.064 1.00 0.00 N ATOM 404 CA LEU A 27 7.346 5.871 -5.345 1.00 0.00 C ATOM 405 C LEU A 27 5.942 5.445 -5.779 1.00 0.00 C ATOM 406 O LEU A 27 5.684 5.217 -6.944 1.00 0.00 O ATOM 407 CB LEU A 27 8.208 4.645 -5.040 1.00 0.00 C ATOM 408 CG LEU A 27 8.689 4.020 -6.349 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.133 4.446 -6.618 1.00 0.00 C ATOM 410 CD2 LEU A 27 8.620 2.494 -6.240 1.00 0.00 C ATOM 0 H LEU A 27 7.197 6.053 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 27 7.760 6.469 -6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.062 4.932 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.634 3.917 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 27 8.053 4.356 -7.168 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.476 4.000 -7.552 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.184 5.532 -6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.770 4.110 -5.800 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.963 2.047 -7.173 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.257 2.159 -5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.591 2.189 -6.048 1.00 0.00 H new ATOM 422 N LEU A 28 5.030 5.331 -4.851 1.00 0.00 N ATOM 423 CA LEU A 28 3.649 4.913 -5.211 1.00 0.00 C ATOM 424 C LEU A 28 2.754 6.138 -5.417 1.00 0.00 C ATOM 425 O LEU A 28 3.090 7.236 -5.020 1.00 0.00 O ATOM 426 CB LEU A 28 3.163 4.098 -4.015 1.00 0.00 C ATOM 427 CG LEU A 28 4.256 3.118 -3.580 1.00 0.00 C ATOM 428 CD1 LEU A 28 3.898 2.525 -2.216 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.366 1.991 -4.610 1.00 0.00 C ATOM 0 H LEU A 28 5.184 5.510 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 28 3.622 4.343 -6.139 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.907 4.762 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.256 3.553 -4.278 1.00 0.00 H new ATOM 0 HG LEU A 28 5.208 3.644 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.676 1.827 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.816 3.326 -1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.946 1.998 -2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.144 1.292 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.413 1.467 -4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.620 2.411 -5.583 1.00 0.00 H new ATOM 441 N SER A 29 1.617 5.961 -6.036 1.00 0.00 N ATOM 442 CA SER A 29 0.711 7.123 -6.261 1.00 0.00 C ATOM 443 C SER A 29 -0.312 7.242 -5.130 1.00 0.00 C ATOM 444 O SER A 29 -0.264 8.156 -4.330 1.00 0.00 O ATOM 445 CB SER A 29 0.009 6.835 -7.587 1.00 0.00 C ATOM 446 OG SER A 29 -0.816 7.939 -7.931 1.00 0.00 O ATOM 0 H SER A 29 1.279 5.068 -6.393 1.00 0.00 H new ATOM 0 HA SER A 29 1.261 8.064 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.746 6.659 -8.371 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.592 5.929 -7.504 1.00 0.00 H new ATOM 0 HG SER A 29 -1.267 7.758 -8.782 1.00 0.00 H new ATOM 452 N SER A 30 -1.243 6.334 -5.062 1.00 0.00 N ATOM 453 CA SER A 30 -2.276 6.408 -3.984 1.00 0.00 C ATOM 454 C SER A 30 -2.589 5.013 -3.434 1.00 0.00 C ATOM 455 O SER A 30 -1.817 4.088 -3.581 1.00 0.00 O ATOM 456 CB SER A 30 -3.509 7.003 -4.661 1.00 0.00 C ATOM 457 OG SER A 30 -3.852 6.210 -5.791 1.00 0.00 O ATOM 0 H SER A 30 -1.337 5.545 -5.702 1.00 0.00 H new ATOM 0 HA SER A 30 -1.939 7.007 -3.138 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.343 7.037 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.309 8.029 -4.969 1.00 0.00 H new ATOM 0 HG SER A 30 -4.737 5.813 -5.655 1.00 0.00 H new ATOM 463 N TRP A 31 -3.721 4.861 -2.800 1.00 0.00 N ATOM 464 CA TRP A 31 -4.096 3.532 -2.235 1.00 0.00 C ATOM 465 C TRP A 31 -5.608 3.456 -2.029 1.00 0.00 C ATOM 466 O TRP A 31 -6.287 4.460 -1.968 1.00 0.00 O ATOM 467 CB TRP A 31 -3.391 3.457 -0.883 1.00 0.00 C ATOM 468 CG TRP A 31 -3.962 4.498 0.020 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.769 5.822 -0.127 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.811 4.331 1.191 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.433 6.488 0.885 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.096 5.611 1.722 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.353 3.208 1.839 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -5.892 5.772 2.856 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.156 3.366 2.982 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.425 4.645 3.489 1.00 0.00 C ATOM 0 H TRP A 31 -4.405 5.603 -2.649 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.811 2.715 -2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.520 2.467 -0.445 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.320 3.613 -1.008 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.189 6.288 -0.910 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.434 7.501 1.000 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.152 2.218 1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.095 6.760 3.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.568 2.497 3.473 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.043 4.760 4.367 1.00 0.00 H new ATOM 487 N TYR A 32 -6.137 2.274 -1.902 1.00 0.00 N ATOM 488 CA TYR A 32 -7.603 2.139 -1.676 1.00 0.00 C ATOM 489 C TYR A 32 -7.890 0.901 -0.822 1.00 0.00 C ATOM 490 O TYR A 32 -7.284 -0.136 -1.000 1.00 0.00 O ATOM 491 CB TYR A 32 -8.229 2.043 -3.073 1.00 0.00 C ATOM 492 CG TYR A 32 -8.071 0.652 -3.632 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.770 -0.411 -3.062 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.236 0.433 -4.733 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.637 -1.700 -3.588 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.101 -0.856 -5.261 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.802 -1.924 -4.688 1.00 0.00 C ATOM 498 OH TYR A 32 -7.670 -3.194 -5.209 1.00 0.00 O ATOM 0 H TYR A 32 -5.620 1.396 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.024 2.983 -1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.287 2.302 -3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.756 2.764 -3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.415 -0.239 -2.213 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.696 1.258 -5.175 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.179 -2.523 -3.145 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.456 -1.027 -6.110 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.054 -3.173 -5.971 1.00 0.00 H new ATOM 508 N PRO A 33 -8.795 1.070 0.102 1.00 0.00 N ATOM 509 CA PRO A 33 -9.168 -0.026 1.036 1.00 0.00 C ATOM 510 C PRO A 33 -9.874 -1.167 0.298 1.00 0.00 C ATOM 511 O PRO A 33 -10.431 -0.984 -0.764 1.00 0.00 O ATOM 512 CB PRO A 33 -10.104 0.656 2.028 1.00 0.00 C ATOM 513 CG PRO A 33 -10.652 1.823 1.283 1.00 0.00 C ATOM 514 CD PRO A 33 -9.561 2.291 0.362 1.00 0.00 C ATOM 0 HA PRO A 33 -8.305 -0.486 1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.898 -0.017 2.351 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.570 0.972 2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.541 1.541 0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.948 2.617 1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.965 2.716 -0.557 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -8.945 3.061 0.826 1.00 0.00 H new ATOM 522 N THR A 34 -9.848 -2.349 0.854 1.00 0.00 N ATOM 523 CA THR A 34 -10.510 -3.504 0.178 1.00 0.00 C ATOM 524 C THR A 34 -11.768 -3.919 0.945 1.00 0.00 C ATOM 525 O THR A 34 -12.295 -3.171 1.745 1.00 0.00 O ATOM 526 CB THR A 34 -9.475 -4.638 0.199 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.747 -5.500 1.294 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.060 -4.065 0.340 1.00 0.00 C ATOM 0 H THR A 34 -9.399 -2.565 1.744 1.00 0.00 H new ATOM 0 HA THR A 34 -10.820 -3.256 -0.837 1.00 0.00 H new ATOM 0 HB THR A 34 -9.538 -5.194 -0.736 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.132 -5.299 2.030 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.337 -4.880 0.353 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.849 -3.406 -0.502 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.987 -3.500 1.269 1.00 0.00 H new ATOM 640 N GLY A 42 -7.983 -5.190 3.906 1.00 0.00 N ATOM 641 CA GLY A 42 -6.730 -4.461 4.251 1.00 0.00 C ATOM 642 C GLY A 42 -6.581 -3.234 3.352 1.00 0.00 C ATOM 643 O GLY A 42 -7.551 -2.683 2.872 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.752 -4.156 5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.870 -5.119 4.129 1.00 0.00 H new ATOM 647 N VAL A 43 -5.373 -2.801 3.121 1.00 0.00 N ATOM 648 CA VAL A 43 -5.166 -1.609 2.251 1.00 0.00 C ATOM 649 C VAL A 43 -4.246 -1.956 1.082 1.00 0.00 C ATOM 650 O VAL A 43 -3.243 -2.622 1.242 1.00 0.00 O ATOM 651 CB VAL A 43 -4.513 -0.558 3.153 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.591 0.338 2.322 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.599 0.310 3.789 1.00 0.00 C ATOM 0 H VAL A 43 -4.522 -3.220 3.496 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.102 -1.251 1.822 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.935 -1.063 3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.129 1.084 2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.815 -0.270 1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.172 0.839 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.136 1.059 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.172 0.807 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.264 -0.317 4.383 1.00 0.00 H new ATOM 663 N ILE A 44 -4.572 -1.489 -0.088 1.00 0.00 N ATOM 664 CA ILE A 44 -3.708 -1.769 -1.266 1.00 0.00 C ATOM 665 C ILE A 44 -3.195 -0.446 -1.832 1.00 0.00 C ATOM 666 O ILE A 44 -3.912 0.534 -1.888 1.00 0.00 O ATOM 667 CB ILE A 44 -4.597 -2.511 -2.278 1.00 0.00 C ATOM 668 CG1 ILE A 44 -4.094 -2.255 -3.707 1.00 0.00 C ATOM 669 CG2 ILE A 44 -6.048 -2.042 -2.155 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.536 -0.867 -4.185 1.00 0.00 C ATOM 0 H ILE A 44 -5.400 -0.925 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.837 -2.374 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.549 -3.579 -2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.007 -2.328 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -4.483 -3.020 -4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.665 -2.576 -2.877 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.412 -2.244 -1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.102 -0.971 -2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.173 -0.699 -5.199 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.624 -0.808 -4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.125 -0.106 -3.522 1.00 0.00 H new ATOM 682 N PHE A 45 -1.959 -0.400 -2.233 1.00 0.00 N ATOM 683 CA PHE A 45 -1.404 0.866 -2.768 1.00 0.00 C ATOM 684 C PHE A 45 -1.183 0.756 -4.277 1.00 0.00 C ATOM 685 O PHE A 45 -0.760 -0.263 -4.781 1.00 0.00 O ATOM 686 CB PHE A 45 -0.063 1.023 -2.053 1.00 0.00 C ATOM 687 CG PHE A 45 -0.293 1.240 -0.577 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.545 2.528 -0.090 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.251 0.154 0.305 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.756 2.729 1.279 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.462 0.355 1.674 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.715 1.642 2.161 1.00 0.00 C ATOM 0 H PHE A 45 -1.309 -1.186 -2.213 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.071 1.713 -2.606 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.549 0.134 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.487 1.866 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.577 3.366 -0.770 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.056 -0.839 -0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.950 3.723 1.655 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.430 -0.483 2.354 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.879 1.797 3.217 1.00 0.00 H new ATOM 702 N LEU A 46 -1.452 1.806 -4.997 1.00 0.00 N ATOM 703 CA LEU A 46 -1.243 1.770 -6.469 1.00 0.00 C ATOM 704 C LEU A 46 -0.050 2.651 -6.828 1.00 0.00 C ATOM 705 O LEU A 46 0.001 3.817 -6.487 1.00 0.00 O ATOM 706 CB LEU A 46 -2.528 2.339 -7.072 1.00 0.00 C ATOM 707 CG LEU A 46 -3.267 1.247 -7.852 1.00 0.00 C ATOM 708 CD1 LEU A 46 -3.209 -0.070 -7.077 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.728 1.662 -8.042 1.00 0.00 C ATOM 0 H LEU A 46 -1.808 2.689 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.038 0.766 -6.840 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.169 2.730 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.292 3.173 -7.733 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.793 1.113 -8.825 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.736 -0.844 -7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.169 -0.366 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.681 0.060 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.257 0.887 -8.597 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.198 1.796 -7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.771 2.599 -8.597 1.00 0.00 H new ATOM 721 N THR A 47 0.914 2.100 -7.507 1.00 0.00 N ATOM 722 CA THR A 47 2.112 2.905 -7.879 1.00 0.00 C ATOM 723 C THR A 47 1.691 4.121 -8.697 1.00 0.00 C ATOM 724 O THR A 47 0.585 4.604 -8.587 1.00 0.00 O ATOM 725 CB THR A 47 2.980 1.969 -8.725 1.00 0.00 C ATOM 726 OG1 THR A 47 2.272 1.599 -9.903 1.00 0.00 O ATOM 727 CG2 THR A 47 3.324 0.719 -7.916 1.00 0.00 C ATOM 0 H THR A 47 0.926 1.130 -7.821 1.00 0.00 H new ATOM 0 HA THR A 47 2.647 3.274 -7.004 1.00 0.00 H new ATOM 0 HB THR A 47 3.901 2.481 -9.004 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.888 1.590 -10.666 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.942 0.054 -8.519 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.870 1.006 -7.018 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.406 0.204 -7.633 1.00 0.00 H new ATOM 735 N LYS A 48 2.568 4.606 -9.527 1.00 0.00 N ATOM 736 CA LYS A 48 2.227 5.777 -10.381 1.00 0.00 C ATOM 737 C LYS A 48 2.161 5.309 -11.834 1.00 0.00 C ATOM 738 O LYS A 48 2.165 6.095 -12.761 1.00 0.00 O ATOM 739 CB LYS A 48 3.371 6.772 -10.177 1.00 0.00 C ATOM 740 CG LYS A 48 3.035 7.698 -9.007 1.00 0.00 C ATOM 741 CD LYS A 48 4.306 8.411 -8.539 1.00 0.00 C ATOM 742 CE LYS A 48 3.929 9.586 -7.633 1.00 0.00 C ATOM 743 NZ LYS A 48 4.890 9.518 -6.499 1.00 0.00 N ATOM 0 H LYS A 48 3.512 4.240 -9.652 1.00 0.00 H new ATOM 0 HA LYS A 48 1.268 6.231 -10.130 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.301 6.239 -9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.526 7.356 -11.084 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.286 8.429 -9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.604 7.124 -8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.949 7.715 -8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.873 8.768 -9.399 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.009 10.535 -8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.900 9.502 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.934 10.443 -6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.575 8.795 -5.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.834 9.268 -6.858 1.00 0.00 H new ATOM 757 N ARG A 49 2.107 4.019 -12.024 1.00 0.00 N ATOM 758 CA ARG A 49 2.049 3.451 -13.397 1.00 0.00 C ATOM 759 C ARG A 49 0.897 2.450 -13.507 1.00 0.00 C ATOM 760 O ARG A 49 -0.166 2.762 -14.005 1.00 0.00 O ATOM 761 CB ARG A 49 3.390 2.741 -13.569 1.00 0.00 C ATOM 762 CG ARG A 49 4.408 3.708 -14.177 1.00 0.00 C ATOM 763 CD ARG A 49 3.959 4.103 -15.585 1.00 0.00 C ATOM 764 NE ARG A 49 3.848 5.588 -15.551 1.00 0.00 N ATOM 765 CZ ARG A 49 4.900 6.315 -15.292 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.094 5.803 -15.413 1.00 0.00 N ATOM 767 NH2 ARG A 49 4.758 7.556 -14.912 1.00 0.00 N ATOM 0 H ARG A 49 2.101 3.327 -11.275 1.00 0.00 H new ATOM 0 HA ARG A 49 1.880 4.212 -14.159 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.748 2.379 -12.605 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.272 1.869 -14.213 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.501 4.596 -13.551 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.392 3.240 -14.215 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.680 3.778 -16.335 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.005 3.641 -15.839 1.00 0.00 H new ATOM 0 HE ARG A 49 2.950 6.037 -15.730 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.206 4.834 -15.710 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.916 6.372 -15.210 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.825 7.957 -14.818 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.580 8.125 -14.709 1.00 0.00 H new ATOM 781 N GLY A 50 1.104 1.248 -13.046 1.00 0.00 N ATOM 782 CA GLY A 50 0.026 0.223 -13.122 1.00 0.00 C ATOM 783 C GLY A 50 0.345 -0.934 -12.172 1.00 0.00 C ATOM 784 O GLY A 50 -0.138 -2.035 -12.337 1.00 0.00 O ATOM 0 H GLY A 50 1.974 0.931 -12.619 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.933 0.669 -12.858 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.066 -0.147 -14.143 1.00 0.00 H new ATOM 788 N ARG A 51 1.153 -0.693 -11.175 1.00 0.00 N ATOM 789 CA ARG A 51 1.496 -1.782 -10.214 1.00 0.00 C ATOM 790 C ARG A 51 0.713 -1.595 -8.913 1.00 0.00 C ATOM 791 O ARG A 51 0.594 -0.499 -8.402 1.00 0.00 O ATOM 792 CB ARG A 51 2.998 -1.636 -9.968 1.00 0.00 C ATOM 793 CG ARG A 51 3.753 -2.664 -10.813 1.00 0.00 C ATOM 794 CD ARG A 51 5.222 -2.702 -10.381 1.00 0.00 C ATOM 795 NE ARG A 51 5.780 -3.922 -11.027 1.00 0.00 N ATOM 796 CZ ARG A 51 6.277 -4.880 -10.292 1.00 0.00 C ATOM 797 NH1 ARG A 51 6.882 -4.594 -9.172 1.00 0.00 N ATOM 798 NH2 ARG A 51 6.168 -6.121 -10.678 1.00 0.00 N ATOM 0 H ARG A 51 1.590 0.209 -10.984 1.00 0.00 H new ATOM 0 HA ARG A 51 1.245 -2.771 -10.597 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.324 -0.628 -10.225 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.221 -1.783 -8.911 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.302 -3.649 -10.694 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.680 -2.406 -11.869 1.00 0.00 H new ATOM 0 HD2 ARG A 51 5.752 -1.806 -10.704 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.314 -2.752 -9.296 1.00 0.00 H new ATOM 0 HE ARG A 51 5.774 -4.009 -12.043 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.966 -3.623 -8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.271 -5.341 -8.597 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.695 -6.343 -11.554 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.556 -6.870 -10.104 1.00 0.00 H new ATOM 812 N GLN A 52 0.164 -2.651 -8.379 1.00 0.00 N ATOM 813 CA GLN A 52 -0.623 -2.527 -7.124 1.00 0.00 C ATOM 814 C GLN A 52 0.112 -3.179 -5.950 1.00 0.00 C ATOM 815 O GLN A 52 0.925 -4.067 -6.121 1.00 0.00 O ATOM 816 CB GLN A 52 -1.928 -3.268 -7.409 1.00 0.00 C ATOM 817 CG GLN A 52 -2.271 -3.169 -8.900 1.00 0.00 C ATOM 818 CD GLN A 52 -1.777 -4.424 -9.621 1.00 0.00 C ATOM 819 OE1 GLN A 52 -2.168 -5.525 -9.287 1.00 0.00 O ATOM 820 NE2 GLN A 52 -0.927 -4.305 -10.605 1.00 0.00 N ATOM 0 H GLN A 52 0.228 -3.595 -8.760 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.786 -1.485 -6.847 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.833 -4.314 -7.118 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.735 -2.843 -6.812 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.348 -3.062 -9.030 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.808 -2.282 -9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.598 -3.381 -10.886 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.592 -5.136 -11.093 1.00 0.00 H new ATOM 829 N VAL A 53 -0.178 -2.742 -4.755 1.00 0.00 N ATOM 830 CA VAL A 53 0.479 -3.318 -3.552 1.00 0.00 C ATOM 831 C VAL A 53 -0.577 -3.550 -2.464 1.00 0.00 C ATOM 832 O VAL A 53 -1.600 -2.901 -2.445 1.00 0.00 O ATOM 833 CB VAL A 53 1.487 -2.250 -3.117 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.669 -2.304 -1.603 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.830 -2.507 -3.802 1.00 0.00 C ATOM 0 H VAL A 53 -0.851 -2.001 -4.561 1.00 0.00 H new ATOM 0 HA VAL A 53 0.964 -4.276 -3.741 1.00 0.00 H new ATOM 0 HB VAL A 53 1.116 -1.265 -3.402 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.387 -1.543 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.712 -2.119 -1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.038 -3.288 -1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.548 -1.747 -3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.200 -3.492 -3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.701 -2.465 -4.883 1.00 0.00 H new ATOM 845 N CYS A 54 -0.352 -4.467 -1.563 1.00 0.00 N ATOM 846 CA CYS A 54 -1.367 -4.708 -0.500 1.00 0.00 C ATOM 847 C CYS A 54 -0.689 -5.014 0.833 1.00 0.00 C ATOM 848 O CYS A 54 0.065 -5.956 0.950 1.00 0.00 O ATOM 849 CB CYS A 54 -2.150 -5.923 -0.976 1.00 0.00 C ATOM 850 SG CYS A 54 -3.861 -5.788 -0.407 1.00 0.00 S ATOM 0 H CYS A 54 0.481 -5.054 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.003 -3.837 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.120 -5.987 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.697 -6.836 -0.591 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.536 -6.822 -0.812 1.00 0.00 H new ATOM 855 N ALA A 55 -0.960 -4.235 1.843 1.00 0.00 N ATOM 856 CA ALA A 55 -0.335 -4.497 3.169 1.00 0.00 C ATOM 857 C ALA A 55 -1.325 -4.167 4.288 1.00 0.00 C ATOM 858 O ALA A 55 -2.375 -3.599 4.054 1.00 0.00 O ATOM 859 CB ALA A 55 0.873 -3.567 3.233 1.00 0.00 C ATOM 0 H ALA A 55 -1.586 -3.430 1.808 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.048 -5.541 3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.387 -3.703 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.555 -3.800 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.541 -2.533 3.144 1.00 0.00 H new ATOM 865 N ASP A 56 -1.003 -4.518 5.500 1.00 0.00 N ATOM 866 CA ASP A 56 -1.929 -4.224 6.629 1.00 0.00 C ATOM 867 C ASP A 56 -1.863 -2.738 6.989 1.00 0.00 C ATOM 868 O ASP A 56 -0.829 -2.227 7.375 1.00 0.00 O ATOM 869 CB ASP A 56 -1.424 -5.083 7.789 1.00 0.00 C ATOM 870 CG ASP A 56 -2.436 -5.037 8.935 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.074 -4.009 9.096 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.556 -6.031 9.633 1.00 0.00 O ATOM 0 H ASP A 56 -0.140 -4.995 5.759 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.968 -4.445 6.383 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.280 -6.111 7.458 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.455 -4.719 8.130 1.00 0.00 H new ATOM 877 N LYS A 57 -2.957 -2.040 6.864 1.00 0.00 N ATOM 878 CA LYS A 57 -2.960 -0.586 7.194 1.00 0.00 C ATOM 879 C LYS A 57 -2.290 -0.347 8.550 1.00 0.00 C ATOM 880 O LYS A 57 -1.830 0.740 8.842 1.00 0.00 O ATOM 881 CB LYS A 57 -4.437 -0.197 7.249 1.00 0.00 C ATOM 882 CG LYS A 57 -4.570 1.319 7.089 1.00 0.00 C ATOM 883 CD LYS A 57 -6.024 1.673 6.772 1.00 0.00 C ATOM 884 CE LYS A 57 -6.850 1.644 8.059 1.00 0.00 C ATOM 885 NZ LYS A 57 -8.011 0.763 7.752 1.00 0.00 N ATOM 0 H LYS A 57 -3.851 -2.414 6.547 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.409 0.004 6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.988 -0.707 6.459 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.873 -0.513 8.197 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.253 1.821 8.003 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.917 1.670 6.290 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.077 2.661 6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.432 0.966 6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.267 1.253 8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.178 2.645 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.625 0.694 8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.551 1.164 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.669 -0.185 7.494 1.00 0.00 H new ATOM 899 N SER A 58 -2.234 -1.349 9.384 1.00 0.00 N ATOM 900 CA SER A 58 -1.599 -1.173 10.721 1.00 0.00 C ATOM 901 C SER A 58 -0.084 -1.011 10.575 1.00 0.00 C ATOM 902 O SER A 58 0.562 -0.373 11.382 1.00 0.00 O ATOM 903 CB SER A 58 -1.931 -2.450 11.487 1.00 0.00 C ATOM 904 OG SER A 58 -1.407 -3.569 10.785 1.00 0.00 O ATOM 0 H SER A 58 -2.601 -2.282 9.197 1.00 0.00 H new ATOM 0 HA SER A 58 -1.962 -0.283 11.235 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.509 -2.406 12.491 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.011 -2.550 11.600 1.00 0.00 H new ATOM 0 HG SER A 58 -1.475 -4.369 11.347 1.00 0.00 H new ATOM 910 N LYS A 59 0.487 -1.582 9.552 1.00 0.00 N ATOM 911 CA LYS A 59 1.958 -1.458 9.356 1.00 0.00 C ATOM 912 C LYS A 59 2.387 0.003 9.472 1.00 0.00 C ATOM 913 O LYS A 59 1.907 0.861 8.761 1.00 0.00 O ATOM 914 CB LYS A 59 2.210 -1.982 7.945 1.00 0.00 C ATOM 915 CG LYS A 59 2.744 -3.414 8.017 1.00 0.00 C ATOM 916 CD LYS A 59 1.945 -4.208 9.052 1.00 0.00 C ATOM 917 CE LYS A 59 1.666 -5.614 8.515 1.00 0.00 C ATOM 918 NZ LYS A 59 0.871 -6.283 9.582 1.00 0.00 N ATOM 0 H LYS A 59 -0.001 -2.129 8.843 1.00 0.00 H new ATOM 0 HA LYS A 59 2.524 -2.012 10.105 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.287 -1.956 7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.926 -1.341 7.431 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.668 -3.891 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.800 -3.406 8.286 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.501 -4.269 9.988 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.007 -3.698 9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.113 -5.576 7.576 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.593 -6.152 8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.360 -7.094 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.509 -6.615 10.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.188 -5.608 9.981 1.00 0.00 H new ATOM 932 N ASP A 60 3.288 0.288 10.365 1.00 0.00 N ATOM 933 CA ASP A 60 3.755 1.690 10.537 1.00 0.00 C ATOM 934 C ASP A 60 4.082 2.317 9.178 1.00 0.00 C ATOM 935 O ASP A 60 3.541 3.341 8.812 1.00 0.00 O ATOM 936 CB ASP A 60 5.015 1.573 11.392 1.00 0.00 C ATOM 937 CG ASP A 60 4.636 1.660 12.871 1.00 0.00 C ATOM 938 OD1 ASP A 60 3.556 1.210 13.213 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.434 2.176 13.636 1.00 0.00 O ATOM 0 H ASP A 60 3.724 -0.393 10.987 1.00 0.00 H new ATOM 0 HA ASP A 60 3.000 2.326 10.999 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.519 0.628 11.189 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.716 2.368 11.137 1.00 0.00 H new ATOM 944 N TRP A 61 4.963 1.715 8.428 1.00 0.00 N ATOM 945 CA TRP A 61 5.320 2.286 7.098 1.00 0.00 C ATOM 946 C TRP A 61 4.065 2.452 6.242 1.00 0.00 C ATOM 947 O TRP A 61 3.918 3.416 5.514 1.00 0.00 O ATOM 948 CB TRP A 61 6.280 1.272 6.472 1.00 0.00 C ATOM 949 CG TRP A 61 5.528 0.073 5.988 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.203 -0.991 6.749 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.018 -0.209 4.652 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.535 -1.917 5.967 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.394 -1.479 4.666 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.036 0.504 3.443 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.813 -2.021 3.517 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.449 -0.039 2.288 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.840 -1.301 2.324 1.00 0.00 C ATOM 0 H TRP A 61 5.450 0.854 8.677 1.00 0.00 H new ATOM 0 HA TRP A 61 5.776 3.273 7.179 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.816 1.733 5.642 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.028 0.969 7.205 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.428 -1.103 7.799 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.189 -2.813 6.310 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.504 1.476 3.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.345 -2.994 3.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.467 0.521 1.364 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.394 -1.714 1.431 1.00 0.00 H new ATOM 968 N VAL A 62 3.155 1.526 6.329 1.00 0.00 N ATOM 969 CA VAL A 62 1.909 1.633 5.532 1.00 0.00 C ATOM 970 C VAL A 62 1.061 2.805 6.034 1.00 0.00 C ATOM 971 O VAL A 62 0.713 3.696 5.287 1.00 0.00 O ATOM 972 CB VAL A 62 1.205 0.299 5.759 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.302 0.498 5.690 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.630 -0.684 4.670 1.00 0.00 C ATOM 0 H VAL A 62 3.222 0.698 6.920 1.00 0.00 H new ATOM 0 HA VAL A 62 2.092 1.822 4.474 1.00 0.00 H new ATOM 0 HB VAL A 62 1.476 -0.092 6.740 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.803 -0.456 5.852 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.611 1.206 6.459 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.573 0.888 4.709 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.130 -1.640 4.827 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.354 -0.286 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.710 -0.828 4.711 1.00 0.00 H new ATOM 984 N LYS A 63 0.729 2.819 7.294 1.00 0.00 N ATOM 985 CA LYS A 63 -0.085 3.935 7.829 1.00 0.00 C ATOM 986 C LYS A 63 0.432 5.260 7.270 1.00 0.00 C ATOM 987 O LYS A 63 -0.325 6.076 6.785 1.00 0.00 O ATOM 988 CB LYS A 63 0.112 3.857 9.341 1.00 0.00 C ATOM 989 CG LYS A 63 -1.145 4.363 10.038 1.00 0.00 C ATOM 990 CD LYS A 63 -0.901 4.443 11.546 1.00 0.00 C ATOM 991 CE LYS A 63 0.276 5.380 11.826 1.00 0.00 C ATOM 992 NZ LYS A 63 1.309 4.519 12.463 1.00 0.00 N ATOM 0 H LYS A 63 0.988 2.104 7.974 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.138 3.870 7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.319 2.829 9.640 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.973 4.455 9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.417 5.345 9.651 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.982 3.696 9.830 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.796 4.806 12.051 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.691 3.450 11.944 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.650 5.830 10.906 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.018 6.197 12.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.149 5.091 12.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.927 4.109 13.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.574 3.754 11.810 1.00 0.00 H new ATOM 1006 N LYS A 64 1.718 5.473 7.309 1.00 0.00 N ATOM 1007 CA LYS A 64 2.266 6.738 6.750 1.00 0.00 C ATOM 1008 C LYS A 64 1.866 6.835 5.278 1.00 0.00 C ATOM 1009 O LYS A 64 1.518 7.888 4.782 1.00 0.00 O ATOM 1010 CB LYS A 64 3.785 6.619 6.895 1.00 0.00 C ATOM 1011 CG LYS A 64 4.474 7.393 5.766 1.00 0.00 C ATOM 1012 CD LYS A 64 5.782 7.994 6.284 1.00 0.00 C ATOM 1013 CE LYS A 64 6.834 6.891 6.418 1.00 0.00 C ATOM 1014 NZ LYS A 64 8.089 7.492 5.884 1.00 0.00 N ATOM 0 H LYS A 64 2.407 4.831 7.700 1.00 0.00 H new ATOM 0 HA LYS A 64 1.893 7.628 7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.099 7.011 7.862 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.082 5.571 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.674 6.729 4.925 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.818 8.183 5.399 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.135 8.767 5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.617 8.473 7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.954 6.583 7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.550 6.003 5.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.859 6.796 5.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.946 7.769 4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.338 8.331 6.445 1.00 0.00 H new ATOM 1028 N LEU A 65 1.904 5.731 4.581 1.00 0.00 N ATOM 1029 CA LEU A 65 1.517 5.743 3.145 1.00 0.00 C ATOM 1030 C LEU A 65 0.069 6.212 3.002 1.00 0.00 C ATOM 1031 O LEU A 65 -0.211 7.195 2.355 1.00 0.00 O ATOM 1032 CB LEU A 65 1.658 4.293 2.681 1.00 0.00 C ATOM 1033 CG LEU A 65 3.106 4.022 2.277 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.443 2.558 2.549 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.277 4.304 0.783 1.00 0.00 C ATOM 0 H LEU A 65 2.187 4.822 4.946 1.00 0.00 H new ATOM 0 HA LEU A 65 2.135 6.418 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.360 3.614 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.993 4.104 1.838 1.00 0.00 H new ATOM 0 HG LEU A 65 3.770 4.666 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.476 2.363 2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.316 2.347 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.778 1.918 1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.310 4.111 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.612 3.656 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.031 5.346 0.579 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.541 7.856 4.774 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.629 9.263 5.257 1.00 0.00 C ATOM 1066 C GLN A 67 -1.271 10.238 4.129 1.00 0.00 C ATOM 1067 O GLN A 67 -1.972 11.200 3.883 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.606 9.356 6.389 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.332 9.366 7.736 1.00 0.00 C ATOM 1070 CD GLN A 67 -0.488 10.121 8.765 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -0.237 9.624 9.845 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -0.037 11.310 8.473 1.00 0.00 N ATOM 0 HA GLN A 67 -2.634 9.522 5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 67 0.082 8.512 6.341 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.008 10.261 6.280 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -2.308 9.840 7.632 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.509 8.345 8.074 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.248 11.727 7.566 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.526 11.823 9.151 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.183 10.001 3.446 1.00 0.00 N ATOM 1082 CA GLN A 68 0.219 10.919 2.341 1.00 0.00 C ATOM 1083 C GLN A 68 -0.518 10.554 1.050 1.00 0.00 C ATOM 1084 O GLN A 68 -0.750 11.386 0.195 1.00 0.00 O ATOM 1085 CB GLN A 68 1.720 10.693 2.175 1.00 0.00 C ATOM 1086 CG GLN A 68 2.485 11.618 3.124 1.00 0.00 C ATOM 1087 CD GLN A 68 2.066 11.328 4.567 1.00 0.00 C ATOM 1088 OE1 GLN A 68 1.743 10.207 4.905 1.00 0.00 O ATOM 1089 NE2 GLN A 68 2.060 12.299 5.438 1.00 0.00 N ATOM 0 H GLN A 68 0.444 9.212 3.605 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.022 11.959 2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.967 9.653 2.387 1.00 0.00 H new ATOM 0 HB3 GLN A 68 2.016 10.887 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 68 3.558 11.468 3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.280 12.660 2.877 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.331 13.240 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.784 12.117 6.403 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.883 9.312 0.904 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.598 8.876 -0.325 1.00 0.00 C ATOM 1100 C LEU A 69 -3.111 9.015 -0.132 1.00 0.00 C ATOM 1101 O LEU A 69 -3.616 8.854 0.961 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.222 7.402 -0.503 1.00 0.00 C ATOM 1103 CG LEU A 69 0.256 7.182 -0.180 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.465 5.737 0.273 1.00 0.00 C ATOM 1105 CD2 LEU A 69 1.098 7.435 -1.427 1.00 0.00 C ATOM 0 H LEU A 69 -0.715 8.575 1.589 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.326 9.477 -1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.838 6.782 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.427 7.090 -1.527 1.00 0.00 H new ATOM 0 HG LEU A 69 0.557 7.869 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.518 5.577 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.135 5.544 1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.161 5.058 -0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.151 7.277 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.795 6.747 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.951 8.461 -1.763 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.780 9.310 -1.211 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.249 9.474 -1.177 1.00 0.00 C ATOM 1119 C PRO A 70 -5.939 8.106 -1.228 1.00 0.00 C ATOM 1120 O PRO A 70 -5.658 7.291 -2.083 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.542 10.276 -2.440 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.404 9.984 -3.374 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.230 9.518 -2.551 1.00 0.00 C ATOM 0 HA PRO A 70 -5.609 9.963 -0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.495 9.982 -2.879 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.607 11.342 -2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.691 9.219 -4.096 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -4.140 10.876 -3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.804 8.598 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.432 10.261 -2.542 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.840 7.847 -0.318 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.541 6.529 -0.320 1.00 0.00 C ATOM 1133 C VAL A 71 -8.383 6.377 -1.590 1.00 0.00 C ATOM 1134 O VAL A 71 -9.597 6.417 -1.552 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.440 6.547 0.918 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.168 7.890 1.005 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.469 5.418 0.817 1.00 0.00 C ATOM 0 H VAL A 71 -7.120 8.488 0.424 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.840 5.694 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.829 6.407 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.808 7.901 1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.438 8.696 1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.778 8.032 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.110 5.430 1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.078 5.559 -0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -8.953 4.460 0.757 1.00 0.00 H new ATOM 1147 N THR A 72 -7.746 6.200 -2.716 1.00 0.00 N ATOM 1148 CA THR A 72 -8.508 6.042 -3.988 1.00 0.00 C ATOM 1149 C THR A 72 -9.659 5.051 -3.796 1.00 0.00 C ATOM 1150 O THR A 72 -9.788 4.428 -2.761 1.00 0.00 O ATOM 1151 CB THR A 72 -7.490 5.494 -4.990 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.287 6.245 -4.898 1.00 0.00 O ATOM 1153 CG2 THR A 72 -8.054 5.600 -6.407 1.00 0.00 C ATOM 0 H THR A 72 -6.731 6.158 -2.810 1.00 0.00 H new ATOM 0 HA THR A 72 -8.950 6.979 -4.325 1.00 0.00 H new ATOM 0 HB THR A 72 -7.284 4.448 -4.763 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.248 6.891 -5.634 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.327 5.209 -7.118 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.976 5.022 -6.476 1.00 0.00 H new ATOM 0 HG23 THR A 72 -8.262 6.645 -6.638 1.00 0.00 H new