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 67 GLN : amide:sc= -0.0625 X(o=-0.57,f=-0.51) USER MOD Set 1.2: A 68 GLN : amide:sc= -0.509 K(o=-0.57,f=0.28) USER MOD Set 2.1: A 30 SER OG : rot 133:sc= 1.24 USER MOD Set 2.2: A 72 THR OG1 : rot 149:sc= 0.91 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -15.3! C(o=-15!,f=-19!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.821 K(o=-0.82,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 -111:sc= 1.18 USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.551 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 54 CYS SG : rot 180:sc= -3.96! USER MOD Single : A 57 LYS NZ :NH3+ -132:sc= -0.284 (180deg=-0.68) USER MOD Single : A 58 SER OG : rot 180:sc= -0.152 USER MOD Single : A 59 LYS NZ :NH3+ 159:sc= -0.453 (180deg=-1.35) USER MOD Single : A 63 LYS NZ :NH3+ -153:sc= -0.103 (180deg=-1.27) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.379 -9.425 2.150 1.00 0.00 N ATOM 240 CA TYR A 18 0.198 -8.262 2.889 1.00 0.00 C ATOM 241 C TYR A 18 1.649 -8.059 2.447 1.00 0.00 C ATOM 242 O TYR A 18 2.447 -8.975 2.465 1.00 0.00 O ATOM 243 CB TYR A 18 0.127 -8.621 4.372 1.00 0.00 C ATOM 244 CG TYR A 18 -1.168 -8.116 4.982 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.142 -7.492 4.184 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.389 -8.265 6.356 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.328 -7.025 4.761 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.575 -7.794 6.933 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.544 -7.175 6.135 1.00 0.00 C ATOM 250 OH TYR A 18 -4.714 -6.711 6.703 1.00 0.00 O ATOM 0 HA TYR A 18 -0.343 -7.337 2.692 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.195 -9.702 4.494 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.977 -8.186 4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.975 -7.373 3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.643 -8.744 6.973 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.077 -6.549 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.742 -7.908 7.994 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.706 -6.895 7.666 1.00 0.00 H new ATOM 260 N GLN A 19 1.991 -6.872 2.038 1.00 0.00 N ATOM 261 CA GLN A 19 3.384 -6.615 1.581 1.00 0.00 C ATOM 262 C GLN A 19 4.389 -7.092 2.630 1.00 0.00 C ATOM 263 O GLN A 19 4.312 -6.738 3.790 1.00 0.00 O ATOM 264 CB GLN A 19 3.463 -5.095 1.387 1.00 0.00 C ATOM 265 CG GLN A 19 4.884 -4.599 1.651 1.00 0.00 C ATOM 266 CD GLN A 19 5.722 -4.777 0.387 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.363 -3.851 -0.066 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.747 -5.938 -0.203 1.00 0.00 N ATOM 0 H GLN A 19 1.366 -6.067 2.000 1.00 0.00 H new ATOM 0 HA GLN A 19 3.625 -7.151 0.663 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.163 -4.835 0.372 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.766 -4.599 2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.867 -3.550 1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.328 -5.154 2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.208 -6.716 0.178 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.305 -6.070 -1.046 1.00 0.00 H new ATOM 277 N LYS A 20 5.344 -7.882 2.222 1.00 0.00 N ATOM 278 CA LYS A 20 6.373 -8.374 3.183 1.00 0.00 C ATOM 279 C LYS A 20 7.599 -7.462 3.120 1.00 0.00 C ATOM 280 O LYS A 20 8.187 -7.118 4.126 1.00 0.00 O ATOM 281 CB LYS A 20 6.724 -9.784 2.705 1.00 0.00 C ATOM 282 CG LYS A 20 6.603 -10.765 3.873 1.00 0.00 C ATOM 283 CD LYS A 20 5.230 -10.610 4.530 1.00 0.00 C ATOM 284 CE LYS A 20 5.390 -9.948 5.899 1.00 0.00 C ATOM 285 NZ LYS A 20 4.575 -10.781 6.827 1.00 0.00 N ATOM 0 H LYS A 20 5.457 -8.209 1.262 1.00 0.00 H new ATOM 0 HA LYS A 20 6.020 -8.379 4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.057 -10.082 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.738 -9.802 2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.735 -11.787 3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.390 -10.577 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.578 -10.008 3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.755 -11.585 4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.436 -9.923 6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.038 -8.916 5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.635 -10.389 7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.583 -10.780 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.937 -11.756 6.827 1.00 0.00 H new ATOM 299 N ARG A 21 7.973 -7.056 1.939 1.00 0.00 N ATOM 300 CA ARG A 21 9.146 -6.150 1.790 1.00 0.00 C ATOM 301 C ARG A 21 8.721 -4.716 2.091 1.00 0.00 C ATOM 302 O ARG A 21 7.591 -4.343 1.858 1.00 0.00 O ATOM 303 CB ARG A 21 9.568 -6.295 0.326 1.00 0.00 C ATOM 304 CG ARG A 21 10.640 -5.257 -0.009 1.00 0.00 C ATOM 305 CD ARG A 21 10.782 -5.140 -1.528 1.00 0.00 C ATOM 306 NE ARG A 21 12.239 -4.950 -1.764 1.00 0.00 N ATOM 307 CZ ARG A 21 12.853 -3.915 -1.258 1.00 0.00 C ATOM 308 NH1 ARG A 21 12.381 -2.715 -1.457 1.00 0.00 N ATOM 309 NH2 ARG A 21 13.938 -4.081 -0.552 1.00 0.00 N ATOM 0 H ARG A 21 7.514 -7.314 1.066 1.00 0.00 H new ATOM 0 HA ARG A 21 9.962 -6.395 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.952 -7.299 0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.704 -6.163 -0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.371 -4.290 0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.593 -5.547 0.434 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.414 -6.035 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.206 -4.299 -1.915 1.00 0.00 H new ATOM 0 HE ARG A 21 12.758 -5.629 -2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.532 -2.586 -2.008 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.861 -1.906 -1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.306 -5.019 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.418 -3.272 -0.157 1.00 0.00 H new ATOM 323 N PRO A 22 9.640 -3.954 2.601 1.00 0.00 N ATOM 324 CA PRO A 22 9.346 -2.543 2.932 1.00 0.00 C ATOM 325 C PRO A 22 9.043 -1.743 1.672 1.00 0.00 C ATOM 326 O PRO A 22 9.707 -1.861 0.661 1.00 0.00 O ATOM 327 CB PRO A 22 10.617 -2.060 3.615 1.00 0.00 C ATOM 328 CG PRO A 22 11.685 -2.985 3.125 1.00 0.00 C ATOM 329 CD PRO A 22 11.023 -4.318 2.912 1.00 0.00 C ATOM 0 HA PRO A 22 8.467 -2.426 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.839 -1.025 3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.524 -2.102 4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.124 -2.616 2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.494 -3.064 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.487 -4.873 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.085 -4.946 3.801 1.00 0.00 H new ATOM 337 N LEU A 23 8.025 -0.941 1.732 1.00 0.00 N ATOM 338 CA LEU A 23 7.633 -0.129 0.551 1.00 0.00 C ATOM 339 C LEU A 23 7.586 1.359 0.905 1.00 0.00 C ATOM 340 O LEU A 23 6.976 1.749 1.880 1.00 0.00 O ATOM 341 CB LEU A 23 6.248 -0.641 0.182 1.00 0.00 C ATOM 342 CG LEU A 23 6.344 -1.436 -1.112 1.00 0.00 C ATOM 343 CD1 LEU A 23 5.014 -2.143 -1.382 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.660 -0.482 -2.267 1.00 0.00 C ATOM 0 H LEU A 23 7.440 -0.810 2.557 1.00 0.00 H new ATOM 0 HA LEU A 23 8.343 -0.223 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.853 -1.268 0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.558 0.194 0.061 1.00 0.00 H new ATOM 0 HG LEU A 23 7.135 -2.181 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.086 -2.711 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.788 -2.820 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.220 -1.402 -1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.730 -1.047 -3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.867 0.261 -2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.608 0.020 -2.075 1.00 0.00 H new ATOM 356 N PRO A 24 8.234 2.139 0.086 1.00 0.00 N ATOM 357 CA PRO A 24 8.275 3.603 0.296 1.00 0.00 C ATOM 358 C PRO A 24 6.941 4.233 -0.111 1.00 0.00 C ATOM 359 O PRO A 24 5.983 3.548 -0.407 1.00 0.00 O ATOM 360 CB PRO A 24 9.397 4.067 -0.627 1.00 0.00 C ATOM 361 CG PRO A 24 9.480 3.024 -1.697 1.00 0.00 C ATOM 362 CD PRO A 24 8.986 1.728 -1.104 1.00 0.00 C ATOM 0 HA PRO A 24 8.443 3.884 1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.179 5.048 -1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.340 4.154 -0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.874 3.308 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.506 2.918 -2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.354 1.184 -1.806 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.814 1.068 -0.844 1.00 0.00 H new ATOM 370 N GLN A 25 6.874 5.534 -0.124 1.00 0.00 N ATOM 371 CA GLN A 25 5.608 6.215 -0.506 1.00 0.00 C ATOM 372 C GLN A 25 5.844 7.167 -1.682 1.00 0.00 C ATOM 373 O GLN A 25 4.997 7.336 -2.534 1.00 0.00 O ATOM 374 CB GLN A 25 5.199 6.995 0.742 1.00 0.00 C ATOM 375 CG GLN A 25 3.868 7.705 0.490 1.00 0.00 C ATOM 376 CD GLN A 25 4.112 9.207 0.330 1.00 0.00 C ATOM 377 OE1 GLN A 25 4.090 9.944 1.296 1.00 0.00 O ATOM 378 NE2 GLN A 25 4.348 9.694 -0.857 1.00 0.00 N ATOM 0 H GLN A 25 7.645 6.157 0.115 1.00 0.00 H new ATOM 0 HA GLN A 25 4.839 5.512 -0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.107 6.319 1.592 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.969 7.723 0.996 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.395 7.305 -0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.184 7.523 1.319 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.366 9.075 -1.668 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.514 10.694 -0.974 1.00 0.00 H new ATOM 387 N VAL A 26 6.990 7.789 -1.734 1.00 0.00 N ATOM 388 CA VAL A 26 7.280 8.727 -2.850 1.00 0.00 C ATOM 389 C VAL A 26 7.358 7.965 -4.178 1.00 0.00 C ATOM 390 O VAL A 26 7.468 8.552 -5.235 1.00 0.00 O ATOM 391 CB VAL A 26 8.629 9.342 -2.487 1.00 0.00 C ATOM 392 CG1 VAL A 26 9.396 9.693 -3.759 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.403 10.612 -1.665 1.00 0.00 C ATOM 0 H VAL A 26 7.739 7.686 -1.049 1.00 0.00 H new ATOM 0 HA VAL A 26 6.507 9.485 -2.978 1.00 0.00 H new ATOM 0 HB VAL A 26 9.207 8.624 -1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.358 10.132 -3.494 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.558 8.790 -4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.820 10.409 -4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.365 11.053 -1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.823 11.326 -2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.859 10.364 -0.754 1.00 0.00 H new ATOM 403 N LEU A 27 7.301 6.663 -4.131 1.00 0.00 N ATOM 404 CA LEU A 27 7.371 5.869 -5.390 1.00 0.00 C ATOM 405 C LEU A 27 5.969 5.440 -5.828 1.00 0.00 C ATOM 406 O LEU A 27 5.721 5.192 -6.992 1.00 0.00 O ATOM 407 CB LEU A 27 8.222 4.647 -5.041 1.00 0.00 C ATOM 408 CG LEU A 27 9.479 4.634 -5.913 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.289 5.907 -5.661 1.00 0.00 C ATOM 410 CD2 LEU A 27 10.330 3.411 -5.561 1.00 0.00 C ATOM 0 H LEU A 27 7.209 6.115 -3.276 1.00 0.00 H new ATOM 0 HA LEU A 27 7.797 6.441 -6.214 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.498 4.672 -3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.648 3.734 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 27 9.192 4.588 -6.963 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.184 5.897 -6.282 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.684 6.779 -5.910 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.577 5.953 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.226 3.400 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.617 3.457 -4.510 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.754 2.503 -5.740 1.00 0.00 H new ATOM 422 N LEU A 28 5.047 5.345 -4.907 1.00 0.00 N ATOM 423 CA LEU A 28 3.669 4.927 -5.277 1.00 0.00 C ATOM 424 C LEU A 28 2.768 6.152 -5.452 1.00 0.00 C ATOM 425 O LEU A 28 3.131 7.255 -5.096 1.00 0.00 O ATOM 426 CB LEU A 28 3.190 4.080 -4.103 1.00 0.00 C ATOM 427 CG LEU A 28 4.219 2.988 -3.803 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.089 2.550 -2.344 1.00 0.00 C ATOM 429 CD2 LEU A 28 3.970 1.787 -4.719 1.00 0.00 C ATOM 0 H LEU A 28 5.191 5.539 -3.916 1.00 0.00 H new ATOM 0 HA LEU A 28 3.644 4.379 -6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.045 4.708 -3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.225 3.630 -4.336 1.00 0.00 H new ATOM 0 HG LEU A 28 5.222 3.378 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.822 1.772 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.266 3.404 -1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.086 2.161 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.703 1.009 -4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.967 1.398 -4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.063 2.098 -5.760 1.00 0.00 H new ATOM 441 N SER A 29 1.597 5.970 -5.999 1.00 0.00 N ATOM 442 CA SER A 29 0.685 7.133 -6.193 1.00 0.00 C ATOM 443 C SER A 29 -0.336 7.225 -5.056 1.00 0.00 C ATOM 444 O SER A 29 -0.279 8.111 -4.227 1.00 0.00 O ATOM 445 CB SER A 29 -0.023 6.872 -7.522 1.00 0.00 C ATOM 446 OG SER A 29 -0.793 8.013 -7.874 1.00 0.00 O ATOM 0 H SER A 29 1.234 5.072 -6.318 1.00 0.00 H new ATOM 0 HA SER A 29 1.233 8.075 -6.196 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.708 6.658 -8.301 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.666 5.996 -7.439 1.00 0.00 H new ATOM 0 HG SER A 29 -1.248 7.850 -8.727 1.00 0.00 H new ATOM 452 N SER A 30 -1.274 6.323 -5.020 1.00 0.00 N ATOM 453 CA SER A 30 -2.310 6.364 -3.945 1.00 0.00 C ATOM 454 C SER A 30 -2.615 4.951 -3.443 1.00 0.00 C ATOM 455 O SER A 30 -1.830 4.041 -3.607 1.00 0.00 O ATOM 456 CB SER A 30 -3.544 6.971 -4.610 1.00 0.00 C ATOM 457 OG SER A 30 -3.870 6.217 -5.771 1.00 0.00 O ATOM 0 H SER A 30 -1.371 5.558 -5.687 1.00 0.00 H new ATOM 0 HA SER A 30 -1.983 6.942 -3.081 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.383 6.971 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.353 8.010 -4.879 1.00 0.00 H new ATOM 0 HG SER A 30 -4.832 6.029 -5.780 1.00 0.00 H new ATOM 463 N TRP A 31 -3.752 4.766 -2.829 1.00 0.00 N ATOM 464 CA TRP A 31 -4.117 3.414 -2.312 1.00 0.00 C ATOM 465 C TRP A 31 -5.632 3.303 -2.167 1.00 0.00 C ATOM 466 O TRP A 31 -6.326 4.291 -2.040 1.00 0.00 O ATOM 467 CB TRP A 31 -3.469 3.322 -0.934 1.00 0.00 C ATOM 468 CG TRP A 31 -4.062 4.368 -0.055 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.791 5.685 -0.143 1.00 0.00 C ATOM 470 CD2 TRP A 31 -5.024 4.217 1.027 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.512 6.359 0.825 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.291 5.496 1.572 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.680 3.107 1.587 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.179 5.667 2.635 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.576 3.276 2.657 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.824 4.553 3.179 1.00 0.00 C ATOM 0 H TRP A 31 -4.446 5.494 -2.662 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.785 2.621 -2.982 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.631 2.333 -0.506 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.391 3.462 -1.014 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.119 6.141 -0.855 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.474 7.368 0.970 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.495 2.119 1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.366 6.653 3.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.076 2.417 3.079 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.513 4.676 4.001 1.00 0.00 H new ATOM 487 N TYR A 32 -6.150 2.111 -2.158 1.00 0.00 N ATOM 488 CA TYR A 32 -7.621 1.950 -1.990 1.00 0.00 C ATOM 489 C TYR A 32 -7.910 0.737 -1.103 1.00 0.00 C ATOM 490 O TYR A 32 -7.298 -0.303 -1.245 1.00 0.00 O ATOM 491 CB TYR A 32 -8.192 1.805 -3.410 1.00 0.00 C ATOM 492 CG TYR A 32 -8.069 0.389 -3.915 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.775 -0.641 -3.294 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.262 0.115 -5.024 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.677 -1.951 -3.776 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.158 -1.194 -5.508 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.868 -2.228 -4.884 1.00 0.00 C ATOM 498 OH TYR A 32 -7.769 -3.519 -5.361 1.00 0.00 O ATOM 0 H TYR A 32 -5.624 1.243 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.087 2.800 -1.492 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.240 2.104 -3.414 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.666 2.480 -4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.399 -0.427 -2.439 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.719 0.914 -5.507 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.225 -2.747 -3.294 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.531 -1.407 -6.361 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.168 -3.537 -6.135 1.00 0.00 H new ATOM 508 N PRO A 33 -8.822 0.933 -0.188 1.00 0.00 N ATOM 509 CA PRO A 33 -9.191 -0.134 0.782 1.00 0.00 C ATOM 510 C PRO A 33 -9.848 -1.323 0.077 1.00 0.00 C ATOM 511 O PRO A 33 -10.320 -1.219 -1.035 1.00 0.00 O ATOM 512 CB PRO A 33 -10.167 0.567 1.723 1.00 0.00 C ATOM 513 CG PRO A 33 -10.717 1.692 0.918 1.00 0.00 C ATOM 514 CD PRO A 33 -9.600 2.154 0.027 1.00 0.00 C ATOM 0 HA PRO A 33 -8.330 -0.553 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.956 -0.109 2.052 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.664 0.929 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.575 1.367 0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.061 2.501 1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.975 2.564 -0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.004 2.934 0.500 1.00 0.00 H new ATOM 522 N THR A 34 -9.874 -2.459 0.718 1.00 0.00 N ATOM 523 CA THR A 34 -10.485 -3.660 0.077 1.00 0.00 C ATOM 524 C THR A 34 -11.809 -4.016 0.759 1.00 0.00 C ATOM 525 O THR A 34 -12.195 -3.417 1.742 1.00 0.00 O ATOM 526 CB THR A 34 -9.466 -4.787 0.276 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.689 -5.405 1.535 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.042 -4.223 0.229 1.00 0.00 C ATOM 0 H THR A 34 -9.500 -2.609 1.655 1.00 0.00 H new ATOM 0 HA THR A 34 -10.705 -3.489 -0.977 1.00 0.00 H new ATOM 0 HB THR A 34 -9.584 -5.521 -0.521 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.941 -5.203 2.135 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.325 -5.032 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.869 -3.751 -0.738 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.917 -3.484 1.020 1.00 0.00 H new ATOM 640 N GLY A 42 -7.992 -5.313 3.851 1.00 0.00 N ATOM 641 CA GLY A 42 -6.749 -4.564 4.191 1.00 0.00 C ATOM 642 C GLY A 42 -6.618 -3.339 3.289 1.00 0.00 C ATOM 643 O GLY A 42 -7.583 -2.867 2.721 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.774 -4.256 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.880 -5.210 4.070 1.00 0.00 H new ATOM 647 N VAL A 43 -5.429 -2.819 3.153 1.00 0.00 N ATOM 648 CA VAL A 43 -5.237 -1.626 2.282 1.00 0.00 C ATOM 649 C VAL A 43 -4.245 -1.945 1.171 1.00 0.00 C ATOM 650 O VAL A 43 -3.163 -2.441 1.410 1.00 0.00 O ATOM 651 CB VAL A 43 -4.684 -0.532 3.199 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.761 0.395 2.402 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.843 0.294 3.756 1.00 0.00 C ATOM 0 H VAL A 43 -4.584 -3.168 3.606 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.166 -1.315 1.804 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.127 -0.996 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.370 1.172 3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.933 -0.182 1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.322 0.856 1.589 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.453 1.074 4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.392 0.751 2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.512 -0.354 4.323 1.00 0.00 H new ATOM 663 N ILE A 44 -4.603 -1.652 -0.044 1.00 0.00 N ATOM 664 CA ILE A 44 -3.677 -1.925 -1.170 1.00 0.00 C ATOM 665 C ILE A 44 -3.154 -0.602 -1.723 1.00 0.00 C ATOM 666 O ILE A 44 -3.847 0.396 -1.723 1.00 0.00 O ATOM 667 CB ILE A 44 -4.519 -2.661 -2.208 1.00 0.00 C ATOM 668 CG1 ILE A 44 -5.418 -1.660 -2.928 1.00 0.00 C ATOM 669 CG2 ILE A 44 -5.386 -3.711 -1.516 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.735 -1.212 -4.215 1.00 0.00 C ATOM 0 H ILE A 44 -5.497 -1.235 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.810 -2.516 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.862 -3.151 -2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.383 -2.115 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.613 -0.800 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -5.986 -4.235 -2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.747 -4.425 -0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.044 -3.223 -0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.372 -0.496 -4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -3.781 -0.742 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.563 -2.077 -4.856 1.00 0.00 H new ATOM 682 N PHE A 45 -1.935 -0.576 -2.173 1.00 0.00 N ATOM 683 CA PHE A 45 -1.375 0.694 -2.696 1.00 0.00 C ATOM 684 C PHE A 45 -1.198 0.630 -4.213 1.00 0.00 C ATOM 685 O PHE A 45 -0.797 -0.375 -4.763 1.00 0.00 O ATOM 686 CB PHE A 45 -0.015 0.815 -2.013 1.00 0.00 C ATOM 687 CG PHE A 45 -0.208 1.064 -0.537 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.513 2.351 -0.078 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.083 0.007 0.372 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.692 2.579 1.293 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.261 0.236 1.740 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.566 1.520 2.200 1.00 0.00 C ATOM 0 H PHE A 45 -1.304 -1.377 -2.201 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.028 1.544 -2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.562 -0.097 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.555 1.631 -2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.610 3.167 -0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.151 -0.986 0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.927 3.571 1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.163 -0.580 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.705 1.696 3.257 1.00 0.00 H new ATOM 702 N LEU A 46 -1.472 1.708 -4.888 1.00 0.00 N ATOM 703 CA LEU A 46 -1.301 1.728 -6.364 1.00 0.00 C ATOM 704 C LEU A 46 -0.106 2.614 -6.714 1.00 0.00 C ATOM 705 O LEU A 46 -0.039 3.765 -6.329 1.00 0.00 O ATOM 706 CB LEU A 46 -2.594 2.330 -6.915 1.00 0.00 C ATOM 707 CG LEU A 46 -3.360 1.281 -7.726 1.00 0.00 C ATOM 708 CD1 LEU A 46 -3.250 -0.083 -7.044 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.832 1.686 -7.817 1.00 0.00 C ATOM 0 H LEU A 46 -1.808 2.580 -4.479 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.117 0.738 -6.781 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.215 2.691 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.365 3.190 -7.544 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.934 1.218 -8.727 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.797 -0.826 -7.625 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.201 -0.374 -6.979 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.673 -0.024 -6.041 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.379 0.941 -8.394 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.254 1.751 -6.814 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.913 2.656 -8.308 1.00 0.00 H new ATOM 721 N THR A 47 0.842 2.080 -7.427 1.00 0.00 N ATOM 722 CA THR A 47 2.045 2.884 -7.790 1.00 0.00 C ATOM 723 C THR A 47 1.649 4.101 -8.619 1.00 0.00 C ATOM 724 O THR A 47 0.554 4.612 -8.510 1.00 0.00 O ATOM 725 CB THR A 47 2.920 1.941 -8.619 1.00 0.00 C ATOM 726 OG1 THR A 47 2.288 1.686 -9.870 1.00 0.00 O ATOM 727 CG2 THR A 47 3.112 0.624 -7.865 1.00 0.00 C ATOM 0 H THR A 47 0.839 1.121 -7.776 1.00 0.00 H new ATOM 0 HA THR A 47 2.563 3.258 -6.907 1.00 0.00 H new ATOM 0 HB THR A 47 3.892 2.404 -8.790 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.954 1.365 -10.514 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.735 -0.046 -8.457 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.596 0.820 -6.908 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.141 0.159 -7.692 1.00 0.00 H new ATOM 735 N LYS A 48 2.538 4.558 -9.455 1.00 0.00 N ATOM 736 CA LYS A 48 2.232 5.729 -10.321 1.00 0.00 C ATOM 737 C LYS A 48 2.057 5.238 -11.758 1.00 0.00 C ATOM 738 O LYS A 48 1.794 6.000 -12.667 1.00 0.00 O ATOM 739 CB LYS A 48 3.456 6.640 -10.209 1.00 0.00 C ATOM 740 CG LYS A 48 3.320 7.537 -8.976 1.00 0.00 C ATOM 741 CD LYS A 48 3.209 8.997 -9.418 1.00 0.00 C ATOM 742 CE LYS A 48 4.514 9.729 -9.097 1.00 0.00 C ATOM 743 NZ LYS A 48 4.237 11.160 -9.403 1.00 0.00 N ATOM 0 H LYS A 48 3.472 4.166 -9.576 1.00 0.00 H new ATOM 0 HA LYS A 48 1.321 6.253 -10.030 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.363 6.040 -10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.550 7.251 -11.107 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.439 7.252 -8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.183 7.408 -8.322 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.004 9.050 -10.487 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.374 9.480 -8.909 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.795 9.596 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.339 9.349 -9.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.086 11.727 -9.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.979 11.257 -10.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.452 11.496 -8.809 1.00 0.00 H new ATOM 757 N ARG A 49 2.210 3.957 -11.956 1.00 0.00 N ATOM 758 CA ARG A 49 2.066 3.374 -13.318 1.00 0.00 C ATOM 759 C ARG A 49 0.811 2.502 -13.392 1.00 0.00 C ATOM 760 O ARG A 49 -0.237 2.937 -13.826 1.00 0.00 O ATOM 761 CB ARG A 49 3.321 2.521 -13.499 1.00 0.00 C ATOM 762 CG ARG A 49 4.429 3.363 -14.134 1.00 0.00 C ATOM 763 CD ARG A 49 5.756 2.606 -14.054 1.00 0.00 C ATOM 764 NE ARG A 49 6.687 3.535 -13.357 1.00 0.00 N ATOM 765 CZ ARG A 49 7.190 3.208 -12.197 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.465 2.553 -11.333 1.00 0.00 N ATOM 767 NH2 ARG A 49 8.418 3.537 -11.903 1.00 0.00 N ATOM 0 H ARG A 49 2.431 3.283 -11.223 1.00 0.00 H new ATOM 0 HA ARG A 49 1.965 4.135 -14.091 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.652 2.134 -12.535 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.099 1.660 -14.129 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.184 3.580 -15.174 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.513 4.320 -13.620 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.645 1.672 -13.504 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.125 2.349 -15.047 1.00 0.00 H new ATOM 0 HE ARG A 49 6.932 4.427 -13.786 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.505 2.296 -11.563 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.858 2.298 -10.427 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.985 4.049 -12.579 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.811 3.282 -10.997 1.00 0.00 H new ATOM 781 N GLY A 50 0.911 1.272 -12.970 1.00 0.00 N ATOM 782 CA GLY A 50 -0.273 0.368 -13.014 1.00 0.00 C ATOM 783 C GLY A 50 -0.029 -0.846 -12.114 1.00 0.00 C ATOM 784 O GLY A 50 -0.630 -1.888 -12.285 1.00 0.00 O ATOM 0 H GLY A 50 1.763 0.853 -12.596 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.164 0.903 -12.685 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.456 0.043 -14.038 1.00 0.00 H new ATOM 788 N ARG A 51 0.846 -0.721 -11.152 1.00 0.00 N ATOM 789 CA ARG A 51 1.122 -1.869 -10.240 1.00 0.00 C ATOM 790 C ARG A 51 0.395 -1.665 -8.909 1.00 0.00 C ATOM 791 O ARG A 51 0.380 -0.580 -8.361 1.00 0.00 O ATOM 792 CB ARG A 51 2.637 -1.859 -10.034 1.00 0.00 C ATOM 793 CG ARG A 51 3.233 -3.165 -10.564 1.00 0.00 C ATOM 794 CD ARG A 51 4.753 -3.027 -10.672 1.00 0.00 C ATOM 795 NE ARG A 51 5.064 -3.300 -12.103 1.00 0.00 N ATOM 796 CZ ARG A 51 5.926 -2.554 -12.738 1.00 0.00 C ATOM 797 NH1 ARG A 51 6.919 -2.009 -12.090 1.00 0.00 N ATOM 798 NH2 ARG A 51 5.795 -2.354 -14.022 1.00 0.00 N ATOM 0 H ARG A 51 1.381 0.126 -10.958 1.00 0.00 H new ATOM 0 HA ARG A 51 0.777 -2.818 -10.650 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.080 -1.008 -10.552 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.870 -1.744 -8.975 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.979 -3.990 -9.898 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.809 -3.401 -11.540 1.00 0.00 H new ATOM 0 HD2 ARG A 51 5.080 -2.029 -10.380 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.261 -3.734 -10.016 1.00 0.00 H new ATOM 0 HE ARG A 51 4.603 -4.071 -12.587 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.021 -2.166 -11.087 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.593 -1.426 -12.586 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.019 -2.781 -14.528 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.469 -1.771 -14.519 1.00 0.00 H new ATOM 812 N GLN A 52 -0.218 -2.692 -8.390 1.00 0.00 N ATOM 813 CA GLN A 52 -0.952 -2.548 -7.106 1.00 0.00 C ATOM 814 C GLN A 52 -0.225 -3.285 -5.980 1.00 0.00 C ATOM 815 O GLN A 52 0.519 -4.220 -6.209 1.00 0.00 O ATOM 816 CB GLN A 52 -2.317 -3.184 -7.362 1.00 0.00 C ATOM 817 CG GLN A 52 -2.705 -3.011 -8.833 1.00 0.00 C ATOM 818 CD GLN A 52 -4.090 -3.618 -9.070 1.00 0.00 C ATOM 819 OE1 GLN A 52 -4.688 -4.167 -8.165 1.00 0.00 O ATOM 820 NE2 GLN A 52 -4.627 -3.543 -10.256 1.00 0.00 N ATOM 0 H GLN A 52 -0.241 -3.625 -8.801 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.031 -1.506 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.288 -4.243 -7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.069 -2.722 -6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -2.710 -1.953 -9.097 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.969 -3.496 -9.474 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.125 -3.082 -11.015 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.549 -3.945 -10.425 1.00 0.00 H new ATOM 829 N VAL A 53 -0.439 -2.869 -4.764 1.00 0.00 N ATOM 830 CA VAL A 53 0.225 -3.529 -3.609 1.00 0.00 C ATOM 831 C VAL A 53 -0.797 -3.765 -2.490 1.00 0.00 C ATOM 832 O VAL A 53 -1.832 -3.134 -2.449 1.00 0.00 O ATOM 833 CB VAL A 53 1.298 -2.532 -3.169 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.527 -2.659 -1.664 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.603 -2.830 -3.908 1.00 0.00 C ATOM 0 H VAL A 53 -1.052 -2.092 -4.520 1.00 0.00 H new ATOM 0 HA VAL A 53 0.650 -4.502 -3.857 1.00 0.00 H new ATOM 0 HB VAL A 53 0.969 -1.519 -3.402 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.292 -1.948 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.597 -2.448 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.855 -3.672 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.369 -2.120 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.930 -3.843 -3.674 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.442 -2.740 -4.982 1.00 0.00 H new ATOM 845 N CYS A 54 -0.515 -4.662 -1.584 1.00 0.00 N ATOM 846 CA CYS A 54 -1.475 -4.925 -0.473 1.00 0.00 C ATOM 847 C CYS A 54 -0.728 -5.050 0.855 1.00 0.00 C ATOM 848 O CYS A 54 0.129 -5.894 1.011 1.00 0.00 O ATOM 849 CB CYS A 54 -2.144 -6.252 -0.821 1.00 0.00 C ATOM 850 SG CYS A 54 -3.796 -6.295 -0.087 1.00 0.00 S ATOM 0 H CYS A 54 0.337 -5.223 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.199 -4.117 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.211 -6.367 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.546 -7.083 -0.448 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.373 -7.422 -0.382 1.00 0.00 H new ATOM 855 N ALA A 55 -1.041 -4.222 1.813 1.00 0.00 N ATOM 856 CA ALA A 55 -0.338 -4.313 3.121 1.00 0.00 C ATOM 857 C ALA A 55 -1.309 -4.037 4.272 1.00 0.00 C ATOM 858 O ALA A 55 -2.387 -3.507 4.078 1.00 0.00 O ATOM 859 CB ALA A 55 0.743 -3.236 3.060 1.00 0.00 C ATOM 0 H ALA A 55 -1.749 -3.491 1.747 1.00 0.00 H new ATOM 0 HA ALA A 55 0.080 -5.304 3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.310 -3.236 3.991 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.414 -3.441 2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.277 -2.261 2.919 1.00 0.00 H new ATOM 865 N ASP A 56 -0.932 -4.394 5.468 1.00 0.00 N ATOM 866 CA ASP A 56 -1.824 -4.157 6.636 1.00 0.00 C ATOM 867 C ASP A 56 -1.707 -2.703 7.098 1.00 0.00 C ATOM 868 O ASP A 56 -0.647 -2.247 7.479 1.00 0.00 O ATOM 869 CB ASP A 56 -1.315 -5.106 7.720 1.00 0.00 C ATOM 870 CG ASP A 56 -2.400 -5.300 8.781 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.278 -4.456 8.864 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.336 -6.289 9.493 1.00 0.00 O ATOM 0 H ASP A 56 -0.042 -4.841 5.687 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.873 -4.334 6.400 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.046 -6.066 7.280 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.412 -4.701 8.178 1.00 0.00 H new ATOM 877 N LYS A 57 -2.786 -1.971 7.069 1.00 0.00 N ATOM 878 CA LYS A 57 -2.728 -0.548 7.507 1.00 0.00 C ATOM 879 C LYS A 57 -1.929 -0.429 8.808 1.00 0.00 C ATOM 880 O LYS A 57 -1.245 0.547 9.041 1.00 0.00 O ATOM 881 CB LYS A 57 -4.184 -0.145 7.741 1.00 0.00 C ATOM 882 CG LYS A 57 -4.892 0.029 6.395 1.00 0.00 C ATOM 883 CD LYS A 57 -6.354 0.409 6.635 1.00 0.00 C ATOM 884 CE LYS A 57 -7.229 -0.843 6.546 1.00 0.00 C ATOM 885 NZ LYS A 57 -8.475 -0.391 5.864 1.00 0.00 N ATOM 0 H LYS A 57 -3.703 -2.295 6.762 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.240 0.090 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.691 -0.906 8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.228 0.784 8.309 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.396 0.802 5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.835 -0.895 5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.464 0.873 7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.676 1.143 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.733 -1.632 5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.444 -1.246 7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.303 -0.733 6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.493 0.648 5.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.499 -0.772 4.897 1.00 0.00 H new ATOM 899 N SER A 58 -2.015 -1.416 9.659 1.00 0.00 N ATOM 900 CA SER A 58 -1.264 -1.358 10.947 1.00 0.00 C ATOM 901 C SER A 58 0.220 -1.101 10.687 1.00 0.00 C ATOM 902 O SER A 58 0.864 -0.357 11.400 1.00 0.00 O ATOM 903 CB SER A 58 -1.469 -2.730 11.586 1.00 0.00 C ATOM 904 OG SER A 58 -0.680 -3.691 10.897 1.00 0.00 O ATOM 0 H SER A 58 -2.572 -2.259 9.519 1.00 0.00 H new ATOM 0 HA SER A 58 -1.614 -0.552 11.592 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.188 -2.699 12.639 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.522 -3.010 11.545 1.00 0.00 H new ATOM 0 HG SER A 58 -0.808 -4.573 11.305 1.00 0.00 H new ATOM 910 N LYS A 59 0.766 -1.706 9.673 1.00 0.00 N ATOM 911 CA LYS A 59 2.207 -1.494 9.370 1.00 0.00 C ATOM 912 C LYS A 59 2.560 -0.016 9.492 1.00 0.00 C ATOM 913 O LYS A 59 2.016 0.827 8.806 1.00 0.00 O ATOM 914 CB LYS A 59 2.375 -1.973 7.932 1.00 0.00 C ATOM 915 CG LYS A 59 2.836 -3.431 7.933 1.00 0.00 C ATOM 916 CD LYS A 59 2.390 -4.110 6.637 1.00 0.00 C ATOM 917 CE LYS A 59 1.938 -5.539 6.943 1.00 0.00 C ATOM 918 NZ LYS A 59 2.414 -6.349 5.788 1.00 0.00 N ATOM 0 H LYS A 59 0.277 -2.339 9.040 1.00 0.00 H new ATOM 0 HA LYS A 59 2.861 -2.029 10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.432 -1.879 7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.103 -1.350 7.412 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.921 -3.480 8.027 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.418 -3.955 8.793 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.575 -3.548 6.181 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.210 -4.122 5.919 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.367 -5.897 7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.854 -5.597 7.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.470 -7.350 6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.750 -6.246 4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.356 -6.018 5.496 1.00 0.00 H new ATOM 932 N ASP A 60 3.470 0.298 10.363 1.00 0.00 N ATOM 933 CA ASP A 60 3.875 1.715 10.548 1.00 0.00 C ATOM 934 C ASP A 60 4.198 2.356 9.196 1.00 0.00 C ATOM 935 O ASP A 60 3.648 3.379 8.837 1.00 0.00 O ATOM 936 CB ASP A 60 5.122 1.645 11.423 1.00 0.00 C ATOM 937 CG ASP A 60 4.839 0.775 12.649 1.00 0.00 C ATOM 938 OD1 ASP A 60 3.691 0.406 12.836 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.774 0.492 13.378 1.00 0.00 O ATOM 0 H ASP A 60 3.956 -0.371 10.960 1.00 0.00 H new ATOM 0 HA ASP A 60 3.088 2.320 11.000 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.955 1.231 10.855 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.416 2.647 11.735 1.00 0.00 H new ATOM 944 N TRP A 61 5.083 1.764 8.442 1.00 0.00 N ATOM 945 CA TRP A 61 5.432 2.345 7.114 1.00 0.00 C ATOM 946 C TRP A 61 4.171 2.499 6.268 1.00 0.00 C ATOM 947 O TRP A 61 4.008 3.459 5.538 1.00 0.00 O ATOM 948 CB TRP A 61 6.399 1.342 6.483 1.00 0.00 C ATOM 949 CG TRP A 61 5.658 0.138 5.994 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.355 -0.939 6.747 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.137 -0.137 4.661 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.694 -1.866 5.962 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.533 -1.417 4.667 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.131 0.588 3.459 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.948 -1.956 3.518 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.541 0.049 2.304 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.951 -1.222 2.334 1.00 0.00 C ATOM 0 H TRP A 61 5.578 0.906 8.686 1.00 0.00 H new ATOM 0 HA TRP A 61 5.881 3.335 7.194 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.930 1.811 5.655 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.150 1.042 7.214 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.591 -1.058 7.794 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.366 -2.771 6.299 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.584 1.568 3.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.496 -2.936 3.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.542 0.618 1.386 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.500 -1.631 1.442 1.00 0.00 H new ATOM 968 N VAL A 62 3.270 1.567 6.371 1.00 0.00 N ATOM 969 CA VAL A 62 2.012 1.657 5.592 1.00 0.00 C ATOM 970 C VAL A 62 1.175 2.837 6.090 1.00 0.00 C ATOM 971 O VAL A 62 0.793 3.704 5.330 1.00 0.00 O ATOM 972 CB VAL A 62 1.312 0.329 5.862 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.193 0.529 5.810 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.714 -0.686 4.796 1.00 0.00 C ATOM 0 H VAL A 62 3.353 0.742 6.965 1.00 0.00 H new ATOM 0 HA VAL A 62 2.175 1.823 4.527 1.00 0.00 H new ATOM 0 HB VAL A 62 1.603 -0.036 6.847 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.693 -0.420 6.003 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.490 1.256 6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.478 0.895 4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.213 -1.635 4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.423 -0.316 3.813 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.794 -0.833 4.823 1.00 0.00 H new ATOM 984 N LYS A 63 0.893 2.886 7.362 1.00 0.00 N ATOM 985 CA LYS A 63 0.093 4.013 7.895 1.00 0.00 C ATOM 986 C LYS A 63 0.584 5.322 7.281 1.00 0.00 C ATOM 987 O LYS A 63 -0.189 6.109 6.773 1.00 0.00 O ATOM 988 CB LYS A 63 0.345 3.981 9.400 1.00 0.00 C ATOM 989 CG LYS A 63 -0.883 4.507 10.130 1.00 0.00 C ATOM 990 CD LYS A 63 -0.677 5.981 10.488 1.00 0.00 C ATOM 991 CE LYS A 63 -1.802 6.444 11.414 1.00 0.00 C ATOM 992 NZ LYS A 63 -3.059 6.143 10.674 1.00 0.00 N ATOM 0 H LYS A 63 1.184 2.193 8.052 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.969 3.935 7.663 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.564 2.963 9.721 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.216 4.588 9.647 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.767 4.395 9.502 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.058 3.924 11.034 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.288 6.116 10.976 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.664 6.588 9.582 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.770 5.917 12.368 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.719 7.508 11.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.807 6.798 10.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.896 6.255 9.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.353 5.165 10.872 1.00 0.00 H new ATOM 1006 N LYS A 64 1.868 5.553 7.301 1.00 0.00 N ATOM 1007 CA LYS A 64 2.395 6.802 6.690 1.00 0.00 C ATOM 1008 C LYS A 64 1.948 6.859 5.231 1.00 0.00 C ATOM 1009 O LYS A 64 1.581 7.898 4.720 1.00 0.00 O ATOM 1010 CB LYS A 64 3.917 6.688 6.789 1.00 0.00 C ATOM 1011 CG LYS A 64 4.569 7.633 5.776 1.00 0.00 C ATOM 1012 CD LYS A 64 5.844 8.226 6.378 1.00 0.00 C ATOM 1013 CE LYS A 64 5.495 9.488 7.171 1.00 0.00 C ATOM 1014 NZ LYS A 64 6.104 10.606 6.398 1.00 0.00 N ATOM 0 H LYS A 64 2.569 4.935 7.711 1.00 0.00 H new ATOM 0 HA LYS A 64 2.037 7.705 7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.246 6.937 7.798 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.228 5.661 6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.804 7.093 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.876 8.430 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.325 7.496 7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.555 8.465 5.587 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.416 9.612 7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.897 9.442 8.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.908 11.507 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.132 10.464 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.697 10.628 5.441 1.00 0.00 H new ATOM 1028 N LEU A 65 1.963 5.739 4.560 1.00 0.00 N ATOM 1029 CA LEU A 65 1.525 5.720 3.139 1.00 0.00 C ATOM 1030 C LEU A 65 0.050 6.110 3.048 1.00 0.00 C ATOM 1031 O LEU A 65 -0.307 7.070 2.403 1.00 0.00 O ATOM 1032 CB LEU A 65 1.724 4.276 2.677 1.00 0.00 C ATOM 1033 CG LEU A 65 3.169 4.086 2.216 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.599 2.646 2.475 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.265 4.377 0.719 1.00 0.00 C ATOM 0 H LEU A 65 2.260 4.838 4.936 1.00 0.00 H new ATOM 0 HA LEU A 65 2.086 6.422 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.497 3.587 3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.037 4.045 1.863 1.00 0.00 H new ATOM 0 HG LEU A 65 3.819 4.767 2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.629 2.509 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.526 2.431 3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.949 1.967 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.295 4.242 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.615 3.693 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.954 5.404 0.527 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.584 7.622 4.968 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.760 8.990 5.535 1.00 0.00 C ATOM 1066 C GLN A 67 -1.400 10.053 4.491 1.00 0.00 C ATOM 1067 O GLN A 67 -2.051 11.072 4.381 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.795 9.053 6.719 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.128 10.269 7.585 1.00 0.00 C ATOM 1070 CD GLN A 67 -0.068 11.351 7.378 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -0.368 12.432 6.914 1.00 0.00 O ATOM 1072 NE2 GLN A 67 1.172 11.104 7.705 1.00 0.00 N ATOM 0 HA GLN A 67 -2.790 9.181 5.835 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.869 8.141 7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 67 0.233 9.119 6.361 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -2.113 10.656 7.323 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.167 9.980 8.635 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.425 10.196 8.095 1.00 0.00 H new ATOM 0 HE22 GLN A 67 1.887 11.819 7.570 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.366 9.825 3.728 1.00 0.00 N ATOM 1082 CA GLN A 68 0.035 10.827 2.697 1.00 0.00 C ATOM 1083 C GLN A 68 -0.668 10.538 1.368 1.00 0.00 C ATOM 1084 O GLN A 68 -0.947 11.429 0.591 1.00 0.00 O ATOM 1085 CB GLN A 68 1.546 10.652 2.546 1.00 0.00 C ATOM 1086 CG GLN A 68 2.267 11.448 3.636 1.00 0.00 C ATOM 1087 CD GLN A 68 1.777 12.898 3.620 1.00 0.00 C ATOM 1088 OE1 GLN A 68 1.015 13.302 4.474 1.00 0.00 O ATOM 1089 NE2 GLN A 68 2.187 13.701 2.677 1.00 0.00 N ATOM 0 H GLN A 68 0.218 8.990 3.773 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.237 11.843 2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.809 9.597 2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.865 10.993 1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 68 2.079 11.001 4.612 1.00 0.00 H new ATOM 0 HG3 GLN A 68 3.344 11.415 3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.827 13.360 1.960 1.00 0.00 H new ATOM 0 HE22 GLN A 68 1.867 14.669 2.657 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.952 9.294 1.102 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.631 8.932 -0.173 1.00 0.00 C ATOM 1100 C LEU A 69 -3.148 9.088 -0.029 1.00 0.00 C ATOM 1101 O LEU A 69 -3.688 8.950 1.050 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.278 7.463 -0.414 1.00 0.00 C ATOM 1103 CG LEU A 69 0.197 7.203 -0.104 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.375 5.742 0.306 1.00 0.00 C ATOM 1105 CD2 LEU A 69 1.040 7.472 -1.348 1.00 0.00 C ATOM 0 H LEU A 69 -0.742 8.508 1.717 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.315 9.572 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.904 6.826 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.489 7.198 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 69 0.516 7.861 0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.425 5.552 0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.226 5.537 1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.053 5.094 -0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.090 7.286 -1.123 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.719 6.813 -2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.913 8.510 -1.656 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.782 9.366 -1.134 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.248 9.537 -1.154 1.00 0.00 C ATOM 1119 C PRO A 70 -5.940 8.181 -1.332 1.00 0.00 C ATOM 1120 O PRO A 70 -5.606 7.419 -2.216 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.475 10.424 -2.372 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.297 10.186 -3.276 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.194 9.549 -2.460 1.00 0.00 C ATOM 0 HA PRO A 70 -5.648 9.964 -0.234 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.410 10.170 -2.872 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.542 11.473 -2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.579 9.537 -4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.955 11.126 -3.709 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.880 8.598 -2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.311 10.187 -2.419 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.900 7.873 -0.502 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.606 6.565 -0.637 1.00 0.00 C ATOM 1133 C VAL A 71 -8.344 6.503 -1.976 1.00 0.00 C ATOM 1134 O VAL A 71 -9.471 6.940 -2.099 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.599 6.523 0.521 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.400 7.823 0.536 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.552 5.342 0.331 1.00 0.00 C ATOM 0 H VAL A 71 -7.225 8.467 0.261 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.917 5.721 -0.610 1.00 0.00 H new ATOM 0 HB VAL A 71 -8.063 6.408 1.463 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -10.112 7.802 1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.722 8.667 0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.938 7.930 -0.406 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.262 5.311 1.158 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.093 5.459 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -8.981 4.414 0.308 1.00 0.00 H new ATOM 1147 N THR A 72 -7.709 5.962 -2.976 1.00 0.00 N ATOM 1148 CA THR A 72 -8.351 5.855 -4.319 1.00 0.00 C ATOM 1149 C THR A 72 -9.690 5.119 -4.222 1.00 0.00 C ATOM 1150 O THR A 72 -10.445 5.298 -3.287 1.00 0.00 O ATOM 1151 CB THR A 72 -7.358 5.051 -5.159 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.034 5.351 -4.739 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.521 5.409 -6.636 1.00 0.00 C ATOM 0 H THR A 72 -6.763 5.585 -2.922 1.00 0.00 H new ATOM 0 HA THR A 72 -8.565 6.832 -4.752 1.00 0.00 H new ATOM 0 HB THR A 72 -7.551 3.986 -5.026 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.464 4.565 -4.868 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.811 4.834 -7.230 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.536 5.176 -6.957 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.332 6.473 -6.775 1.00 0.00 H new