USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot -168:sc= 0.025 USER MOD Set 1.2: A 75 GLN : amide:sc= -4.29! C(o=-4.3!,f=-1.1!) USER MOD Single : A 15 SER OG : rot 25:sc= 0.4 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0.626 K(o=0.63,f=-0.0043) USER MOD Single : A 26 THR OG1 : rot 142:sc= -0.0428 USER MOD Single : A 38 ASN : amide:sc= -0.0712 X(o=-0.071,f=-0.17) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.83 K(o=-1.8,f=-1.3) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.344 K(o=-0.34,f=-1.3) USER MOD Single : A 51 SER OG : rot -29:sc= 0.16 USER MOD Single : A 52 THR OG1 : rot 55:sc= 0.0239 USER MOD Single : A 58 GLN : amide:sc= -0.454 K(o=-0.45,f=-5!) USER MOD Single : A 70 GLN : amide:sc= -2.59! K(o=-2.6!,f=-1.3) USER MOD Single : A 76 THR OG1 : rot -84:sc= 0.38 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.428 6.000 2.662 1.00 0.00 N ATOM 198 CA CYS A 14 -1.315 6.154 3.603 1.00 0.00 C ATOM 199 C CYS A 14 -0.787 7.583 3.643 1.00 0.00 C ATOM 200 O CYS A 14 -0.253 8.092 2.657 1.00 0.00 O ATOM 201 CB CYS A 14 -0.178 5.186 3.245 1.00 0.00 C ATOM 202 SG CYS A 14 0.442 5.349 1.540 1.00 0.00 S ATOM 0 HA CYS A 14 -1.698 5.918 4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.650 5.346 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.526 4.164 3.396 1.00 0.00 H new ATOM 207 N SER A 15 -0.943 8.224 4.797 1.00 0.00 N ATOM 208 CA SER A 15 -0.485 9.593 4.973 1.00 0.00 C ATOM 209 C SER A 15 0.901 9.582 5.599 1.00 0.00 C ATOM 210 O SER A 15 1.087 9.100 6.717 1.00 0.00 O ATOM 211 CB SER A 15 -1.459 10.381 5.852 1.00 0.00 C ATOM 212 OG SER A 15 -1.608 9.774 7.123 1.00 0.00 O ATOM 0 H SER A 15 -1.383 7.816 5.622 1.00 0.00 H new ATOM 0 HA SER A 15 -0.440 10.081 3.999 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.098 11.402 5.974 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.429 10.442 5.359 1.00 0.00 H new ATOM 0 HG SER A 15 -0.806 9.251 7.332 1.00 0.00 H new ATOM 218 N GLY A 16 1.867 10.114 4.870 1.00 0.00 N ATOM 219 CA GLY A 16 3.228 10.109 5.342 1.00 0.00 C ATOM 220 C GLY A 16 4.217 10.587 4.307 1.00 0.00 C ATOM 221 O GLY A 16 3.846 11.157 3.281 1.00 0.00 O ATOM 0 H GLY A 16 1.730 10.550 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.302 10.743 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.495 9.098 5.651 1.00 0.00 H new ATOM 225 N LEU A 17 5.485 10.342 4.597 1.00 0.00 N ATOM 226 CA LEU A 17 6.578 10.688 3.703 1.00 0.00 C ATOM 227 C LEU A 17 6.382 10.035 2.338 1.00 0.00 C ATOM 228 O LEU A 17 6.678 10.630 1.302 1.00 0.00 O ATOM 229 CB LEU A 17 7.900 10.216 4.326 1.00 0.00 C ATOM 230 CG LEU A 17 9.164 10.904 3.813 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.502 10.443 2.403 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.981 12.408 3.862 1.00 0.00 C ATOM 0 H LEU A 17 5.786 9.895 5.463 1.00 0.00 H new ATOM 0 HA LEU A 17 6.600 11.769 3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.843 10.362 5.405 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.998 9.144 4.154 1.00 0.00 H new ATOM 0 HG LEU A 17 10.000 10.629 4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.406 10.948 2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.666 9.365 2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.677 10.685 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.884 12.897 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.135 12.692 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.792 12.718 4.890 1.00 0.00 H new ATOM 244 N TYR A 18 5.865 8.812 2.348 1.00 0.00 N ATOM 245 CA TYR A 18 5.654 8.060 1.111 1.00 0.00 C ATOM 246 C TYR A 18 4.367 8.490 0.411 1.00 0.00 C ATOM 247 O TYR A 18 4.308 8.597 -0.814 1.00 0.00 O ATOM 248 CB TYR A 18 5.590 6.576 1.454 1.00 0.00 C ATOM 249 CG TYR A 18 6.086 6.263 2.850 1.00 0.00 C ATOM 250 CD1 TYR A 18 7.439 6.332 3.155 1.00 0.00 C ATOM 251 CD2 TYR A 18 5.201 5.911 3.865 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.901 6.059 4.428 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.656 5.635 5.141 1.00 0.00 C ATOM 254 CZ TYR A 18 7.007 5.712 5.417 1.00 0.00 C ATOM 255 OH TYR A 18 7.462 5.441 6.687 1.00 0.00 O ATOM 0 H TYR A 18 5.584 8.319 3.195 1.00 0.00 H new ATOM 0 HA TYR A 18 6.480 8.258 0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.561 6.231 1.356 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.184 6.017 0.731 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.143 6.604 2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.144 5.853 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.957 6.117 4.647 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.958 5.360 5.918 1.00 0.00 H new ATOM 0 HH TYR A 18 6.743 5.032 7.212 1.00 0.00 H new ATOM 265 N GLY A 19 3.357 8.740 1.221 1.00 0.00 N ATOM 266 CA GLY A 19 2.072 9.233 0.744 1.00 0.00 C ATOM 267 C GLY A 19 1.379 8.369 -0.307 1.00 0.00 C ATOM 268 O GLY A 19 0.227 8.638 -0.645 1.00 0.00 O ATOM 0 H GLY A 19 3.401 8.608 2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.404 9.338 1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.218 10.230 0.329 1.00 0.00 H new ATOM 272 N THR A 20 2.048 7.339 -0.832 1.00 0.00 N ATOM 273 CA THR A 20 1.435 6.513 -1.873 1.00 0.00 C ATOM 274 C THR A 20 1.209 5.071 -1.433 1.00 0.00 C ATOM 275 O THR A 20 2.133 4.385 -0.996 1.00 0.00 O ATOM 276 CB THR A 20 2.285 6.504 -3.154 1.00 0.00 C ATOM 277 OG1 THR A 20 2.637 7.843 -3.519 1.00 0.00 O ATOM 278 CG2 THR A 20 1.518 5.848 -4.294 1.00 0.00 C ATOM 0 H THR A 20 2.992 7.062 -0.561 1.00 0.00 H new ATOM 0 HA THR A 20 0.465 6.969 -2.069 1.00 0.00 H new ATOM 0 HB THR A 20 3.193 5.932 -2.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.180 7.828 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.133 5.849 -5.194 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.272 4.821 -4.024 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.599 6.404 -4.481 1.00 0.00 H new ATOM 286 N ALA A 21 -0.034 4.621 -1.573 1.00 0.00 N ATOM 287 CA ALA A 21 -0.413 3.260 -1.219 1.00 0.00 C ATOM 288 C ALA A 21 -0.183 2.327 -2.404 1.00 0.00 C ATOM 289 O ALA A 21 -0.954 2.328 -3.363 1.00 0.00 O ATOM 290 CB ALA A 21 -1.872 3.223 -0.786 1.00 0.00 C ATOM 0 H ALA A 21 -0.802 5.187 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 21 0.206 2.922 -0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.148 2.202 -0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.011 3.871 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.503 3.570 -1.604 1.00 0.00 H new ATOM 296 N GLN A 22 0.876 1.527 -2.329 1.00 0.00 N ATOM 297 CA GLN A 22 1.221 0.611 -3.414 1.00 0.00 C ATOM 298 C GLN A 22 1.417 -0.813 -2.908 1.00 0.00 C ATOM 299 O GLN A 22 1.098 -1.131 -1.761 1.00 0.00 O ATOM 300 CB GLN A 22 2.495 1.083 -4.120 1.00 0.00 C ATOM 301 CG GLN A 22 2.354 2.426 -4.817 1.00 0.00 C ATOM 302 CD GLN A 22 1.511 2.348 -6.077 1.00 0.00 C ATOM 303 OE1 GLN A 22 2.022 2.075 -7.163 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.214 2.596 -5.939 1.00 0.00 N ATOM 0 H GLN A 22 1.510 1.493 -1.531 1.00 0.00 H new ATOM 0 HA GLN A 22 0.389 0.610 -4.118 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.301 1.148 -3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.790 0.333 -4.854 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.905 3.142 -4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.344 2.805 -5.070 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.168 2.818 -5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.401 2.564 -6.752 1.00 0.00 H new ATOM 313 N CYS A 23 1.944 -1.665 -3.782 1.00 0.00 N ATOM 314 CA CYS A 23 2.192 -3.059 -3.456 1.00 0.00 C ATOM 315 C CYS A 23 3.523 -3.502 -4.046 1.00 0.00 C ATOM 316 O CYS A 23 3.871 -3.123 -5.165 1.00 0.00 O ATOM 317 CB CYS A 23 1.063 -3.935 -3.994 1.00 0.00 C ATOM 318 SG CYS A 23 0.771 -5.441 -3.019 1.00 0.00 S ATOM 0 H CYS A 23 2.209 -1.406 -4.732 1.00 0.00 H new ATOM 0 HA CYS A 23 2.232 -3.165 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.144 -3.349 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.294 -4.218 -5.021 1.00 0.00 H new ATOM 323 N CYS A 24 4.264 -4.305 -3.295 1.00 0.00 N ATOM 324 CA CYS A 24 5.563 -4.781 -3.751 1.00 0.00 C ATOM 325 C CYS A 24 6.015 -6.004 -2.957 1.00 0.00 C ATOM 326 O CYS A 24 5.589 -6.218 -1.823 1.00 0.00 O ATOM 327 CB CYS A 24 6.603 -3.666 -3.625 1.00 0.00 C ATOM 328 SG CYS A 24 7.705 -3.501 -5.068 1.00 0.00 S ATOM 0 H CYS A 24 3.990 -4.639 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 24 5.467 -5.072 -4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.086 -2.719 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.210 -3.850 -2.738 1.00 0.00 H new ATOM 333 N ALA A 25 6.884 -6.799 -3.572 1.00 0.00 N ATOM 334 CA ALA A 25 7.413 -8.002 -2.946 1.00 0.00 C ATOM 335 C ALA A 25 8.525 -7.652 -1.969 1.00 0.00 C ATOM 336 O ALA A 25 9.035 -6.532 -1.974 1.00 0.00 O ATOM 337 CB ALA A 25 7.919 -8.966 -4.009 1.00 0.00 C ATOM 0 H ALA A 25 7.239 -6.628 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 25 6.611 -8.486 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.313 -9.862 -3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.098 -9.240 -4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.709 -8.487 -4.588 1.00 0.00 H new ATOM 343 N THR A 26 8.900 -8.612 -1.134 1.00 0.00 N ATOM 344 CA THR A 26 9.946 -8.386 -0.146 1.00 0.00 C ATOM 345 C THR A 26 10.945 -9.538 -0.095 1.00 0.00 C ATOM 346 O THR A 26 10.640 -10.658 -0.507 1.00 0.00 O ATOM 347 CB THR A 26 9.359 -8.172 1.259 1.00 0.00 C ATOM 348 OG1 THR A 26 10.382 -7.709 2.144 1.00 0.00 O ATOM 349 CG2 THR A 26 8.765 -9.462 1.800 1.00 0.00 C ATOM 0 H THR A 26 8.498 -9.549 -1.121 1.00 0.00 H new ATOM 0 HA THR A 26 10.468 -7.482 -0.461 1.00 0.00 H new ATOM 0 HB THR A 26 8.566 -7.427 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.008 -7.041 2.756 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.356 -9.285 2.795 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.970 -9.803 1.136 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.542 -10.224 1.857 1.00 0.00 H new ATOM 357 N ASP A 27 12.140 -9.250 0.414 1.00 0.00 N ATOM 358 CA ASP A 27 13.196 -10.249 0.518 1.00 0.00 C ATOM 359 C ASP A 27 12.948 -11.186 1.695 1.00 0.00 C ATOM 360 O ASP A 27 11.871 -11.184 2.291 1.00 0.00 O ATOM 361 CB ASP A 27 14.556 -9.564 0.670 1.00 0.00 C ATOM 362 CG ASP A 27 14.841 -9.148 2.099 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.051 -8.360 2.654 1.00 0.00 O ATOM 364 OD2 ASP A 27 15.856 -9.611 2.660 1.00 0.00 O ATOM 0 H ASP A 27 12.401 -8.327 0.762 1.00 0.00 H new ATOM 0 HA ASP A 27 13.194 -10.842 -0.397 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.340 -10.240 0.329 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.591 -8.685 0.026 1.00 0.00 H new ATOM 369 N VAL A 28 13.955 -11.984 2.021 1.00 0.00 N ATOM 370 CA VAL A 28 13.862 -12.938 3.118 1.00 0.00 C ATOM 371 C VAL A 28 13.713 -12.257 4.479 1.00 0.00 C ATOM 372 O VAL A 28 12.887 -12.665 5.296 1.00 0.00 O ATOM 373 CB VAL A 28 15.089 -13.866 3.153 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.024 -14.850 2.000 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.380 -13.065 3.107 1.00 0.00 C ATOM 0 H VAL A 28 14.853 -11.989 1.537 1.00 0.00 H new ATOM 0 HA VAL A 28 12.962 -13.524 2.930 1.00 0.00 H new ATOM 0 HB VAL A 28 15.078 -14.421 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.895 -15.504 2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.117 -15.449 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.012 -14.305 1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.231 -13.745 3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.412 -12.479 2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.424 -12.396 3.966 1.00 0.00 H new ATOM 385 N LEU A 29 14.509 -11.220 4.719 1.00 0.00 N ATOM 386 CA LEU A 29 14.478 -10.507 5.993 1.00 0.00 C ATOM 387 C LEU A 29 13.291 -9.547 6.086 1.00 0.00 C ATOM 388 O LEU A 29 12.903 -9.138 7.181 1.00 0.00 O ATOM 389 CB LEU A 29 15.792 -9.757 6.194 1.00 0.00 C ATOM 390 CG LEU A 29 17.038 -10.616 5.996 1.00 0.00 C ATOM 391 CD1 LEU A 29 18.287 -9.749 5.974 1.00 0.00 C ATOM 392 CD2 LEU A 29 17.130 -11.664 7.093 1.00 0.00 C ATOM 0 H LEU A 29 15.184 -10.854 4.048 1.00 0.00 H new ATOM 0 HA LEU A 29 14.354 -11.244 6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 29 15.829 -8.918 5.499 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.809 -9.339 7.200 1.00 0.00 H new ATOM 0 HG LEU A 29 16.963 -11.125 5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.165 -10.379 5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.218 -9.033 5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.374 -9.213 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.022 -12.271 6.942 1.00 0.00 H new ATOM 0 HD22 LEU A 29 17.186 -11.171 8.063 1.00 0.00 H new ATOM 0 HD23 LEU A 29 16.247 -12.302 7.061 1.00 0.00 H new ATOM 404 N GLY A 30 12.718 -9.190 4.940 1.00 0.00 N ATOM 405 CA GLY A 30 11.574 -8.292 4.934 1.00 0.00 C ATOM 406 C GLY A 30 11.884 -6.911 4.378 1.00 0.00 C ATOM 407 O GLY A 30 10.968 -6.151 4.062 1.00 0.00 O ATOM 0 H GLY A 30 13.023 -9.504 4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.774 -8.740 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.199 -8.188 5.952 1.00 0.00 H new ATOM 411 N VAL A 31 13.165 -6.572 4.266 1.00 0.00 N ATOM 412 CA VAL A 31 13.557 -5.272 3.734 1.00 0.00 C ATOM 413 C VAL A 31 14.012 -5.385 2.281 1.00 0.00 C ATOM 414 O VAL A 31 15.093 -5.905 2.001 1.00 0.00 O ATOM 415 CB VAL A 31 14.689 -4.643 4.569 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.022 -3.249 4.060 1.00 0.00 C ATOM 417 CG2 VAL A 31 14.305 -4.604 6.041 1.00 0.00 C ATOM 0 H VAL A 31 13.943 -7.174 4.534 1.00 0.00 H new ATOM 0 HA VAL A 31 12.677 -4.630 3.786 1.00 0.00 H new ATOM 0 HB VAL A 31 15.580 -5.262 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.824 -2.823 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.343 -3.308 3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.138 -2.615 4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.115 -4.157 6.617 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.400 -4.009 6.165 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.124 -5.618 6.397 1.00 0.00 H new ATOM 427 N ALA A 32 13.186 -4.883 1.363 1.00 0.00 N ATOM 428 CA ALA A 32 13.500 -4.918 -0.062 1.00 0.00 C ATOM 429 C ALA A 32 12.385 -4.290 -0.891 1.00 0.00 C ATOM 430 O ALA A 32 11.310 -3.978 -0.379 1.00 0.00 O ATOM 431 CB ALA A 32 13.738 -6.349 -0.522 1.00 0.00 C ATOM 0 H ALA A 32 12.291 -4.446 1.584 1.00 0.00 H new ATOM 0 HA ALA A 32 14.410 -4.337 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.971 -6.355 -1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.573 -6.776 0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.841 -6.943 -0.343 1.00 0.00 H new ATOM 437 N ASP A 33 12.657 -4.113 -2.180 1.00 0.00 N ATOM 438 CA ASP A 33 11.689 -3.537 -3.106 1.00 0.00 C ATOM 439 C ASP A 33 11.736 -4.286 -4.433 1.00 0.00 C ATOM 440 O ASP A 33 12.536 -3.966 -5.312 1.00 0.00 O ATOM 441 CB ASP A 33 11.980 -2.048 -3.324 1.00 0.00 C ATOM 442 CG ASP A 33 11.018 -1.408 -4.304 1.00 0.00 C ATOM 443 OD1 ASP A 33 11.268 -1.493 -5.525 1.00 0.00 O ATOM 444 OD2 ASP A 33 10.012 -0.822 -3.850 1.00 0.00 O ATOM 0 H ASP A 33 13.548 -4.363 -2.609 1.00 0.00 H new ATOM 0 HA ASP A 33 10.690 -3.633 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.922 -1.526 -2.369 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.000 -1.930 -3.691 1.00 0.00 H new ATOM 449 N LEU A 34 10.871 -5.288 -4.570 1.00 0.00 N ATOM 450 CA LEU A 34 10.830 -6.106 -5.778 1.00 0.00 C ATOM 451 C LEU A 34 9.438 -6.129 -6.390 1.00 0.00 C ATOM 452 O LEU A 34 8.449 -6.307 -5.688 1.00 0.00 O ATOM 453 CB LEU A 34 11.253 -7.533 -5.438 1.00 0.00 C ATOM 454 CG LEU A 34 12.258 -7.635 -4.294 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.309 -9.048 -3.739 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.631 -7.195 -4.769 1.00 0.00 C ATOM 0 H LEU A 34 10.189 -5.553 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 34 11.515 -5.669 -6.505 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.366 -8.110 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.684 -7.993 -6.327 1.00 0.00 H new ATOM 0 HG LEU A 34 11.936 -6.973 -3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.033 -9.093 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.324 -9.328 -3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.607 -9.738 -4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.342 -7.271 -3.946 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.955 -7.836 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.583 -6.162 -5.113 1.00 0.00 H new ATOM 468 N ASP A 35 9.370 -5.958 -7.705 1.00 0.00 N ATOM 469 CA ASP A 35 8.096 -5.973 -8.415 1.00 0.00 C ATOM 470 C ASP A 35 7.105 -4.992 -7.792 1.00 0.00 C ATOM 471 O ASP A 35 6.297 -5.369 -6.942 1.00 0.00 O ATOM 472 CB ASP A 35 7.505 -7.386 -8.405 1.00 0.00 C ATOM 473 CG ASP A 35 6.152 -7.452 -9.087 1.00 0.00 C ATOM 474 OD1 ASP A 35 6.119 -7.533 -10.333 1.00 0.00 O ATOM 475 OD2 ASP A 35 5.127 -7.425 -8.375 1.00 0.00 O ATOM 0 H ASP A 35 10.183 -5.807 -8.302 1.00 0.00 H new ATOM 0 HA ASP A 35 8.280 -5.665 -9.444 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.194 -8.068 -8.903 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.407 -7.728 -7.375 1.00 0.00 H new ATOM 480 N CYS A 36 7.168 -3.736 -8.221 1.00 0.00 N ATOM 481 CA CYS A 36 6.271 -2.708 -7.701 1.00 0.00 C ATOM 482 C CYS A 36 5.236 -2.305 -8.749 1.00 0.00 C ATOM 483 O CYS A 36 5.572 -2.077 -9.913 1.00 0.00 O ATOM 484 CB CYS A 36 7.069 -1.478 -7.259 1.00 0.00 C ATOM 485 SG CYS A 36 7.621 -1.521 -5.520 1.00 0.00 S ATOM 0 H CYS A 36 7.828 -3.405 -8.925 1.00 0.00 H new ATOM 0 HA CYS A 36 5.748 -3.123 -6.839 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.943 -1.377 -7.902 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.457 -0.589 -7.411 1.00 0.00 H new ATOM 490 N ALA A 37 3.976 -2.220 -8.327 1.00 0.00 N ATOM 491 CA ALA A 37 2.888 -1.853 -9.223 1.00 0.00 C ATOM 492 C ALA A 37 1.715 -1.271 -8.445 1.00 0.00 C ATOM 493 O ALA A 37 1.778 -1.128 -7.224 1.00 0.00 O ATOM 494 CB ALA A 37 2.440 -3.063 -10.027 1.00 0.00 C ATOM 0 H ALA A 37 3.685 -2.402 -7.366 1.00 0.00 H new ATOM 0 HA ALA A 37 3.253 -1.088 -9.909 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.626 -2.776 -10.693 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.277 -3.438 -10.617 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.095 -3.843 -9.349 1.00 0.00 H new ATOM 500 N ASN A 38 0.646 -0.936 -9.159 1.00 0.00 N ATOM 501 CA ASN A 38 -0.541 -0.368 -8.532 1.00 0.00 C ATOM 502 C ASN A 38 -1.435 -1.477 -7.971 1.00 0.00 C ATOM 503 O ASN A 38 -1.624 -2.512 -8.613 1.00 0.00 O ATOM 504 CB ASN A 38 -1.330 0.478 -9.549 1.00 0.00 C ATOM 505 CG ASN A 38 -2.287 -0.359 -10.379 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.458 -0.510 -10.030 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.790 -0.914 -11.479 1.00 0.00 N ATOM 0 H ASN A 38 0.577 -1.048 -10.171 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.221 0.273 -7.710 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.891 1.248 -9.019 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.632 0.990 -10.211 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.385 -1.492 -12.072 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.813 -0.762 -11.730 1.00 0.00 H new ATOM 514 N PRO A 39 -1.995 -1.280 -6.760 1.00 0.00 N ATOM 515 CA PRO A 39 -2.869 -2.259 -6.125 1.00 0.00 C ATOM 516 C PRO A 39 -4.334 -2.038 -6.492 1.00 0.00 C ATOM 517 O PRO A 39 -4.917 -1.015 -6.126 1.00 0.00 O ATOM 518 CB PRO A 39 -2.637 -1.986 -4.643 1.00 0.00 C ATOM 519 CG PRO A 39 -2.348 -0.520 -4.559 1.00 0.00 C ATOM 520 CD PRO A 39 -1.826 -0.086 -5.911 1.00 0.00 C ATOM 0 HA PRO A 39 -2.655 -3.283 -6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.514 -2.250 -4.051 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.804 -2.575 -4.259 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.249 0.035 -4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.613 -0.317 -3.780 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.387 0.764 -6.301 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.781 0.220 -5.856 1.00 0.00 H new ATOM 528 N PRO A 40 -4.961 -2.985 -7.217 1.00 0.00 N ATOM 529 CA PRO A 40 -6.353 -2.850 -7.623 1.00 0.00 C ATOM 530 C PRO A 40 -7.324 -3.442 -6.608 1.00 0.00 C ATOM 531 O PRO A 40 -7.348 -4.654 -6.386 1.00 0.00 O ATOM 532 CB PRO A 40 -6.380 -3.659 -8.914 1.00 0.00 C ATOM 533 CG PRO A 40 -5.391 -4.764 -8.690 1.00 0.00 C ATOM 534 CD PRO A 40 -4.377 -4.251 -7.692 1.00 0.00 C ATOM 0 HA PRO A 40 -6.663 -1.810 -7.723 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.376 -4.053 -9.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.102 -3.046 -9.772 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.889 -5.656 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.905 -5.043 -9.625 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.230 -4.956 -6.873 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.403 -4.093 -8.156 1.00 0.00 H new ATOM 542 N ALA A 41 -8.123 -2.574 -5.995 1.00 0.00 N ATOM 543 CA ALA A 41 -9.119 -2.994 -5.018 1.00 0.00 C ATOM 544 C ALA A 41 -9.958 -1.807 -4.567 1.00 0.00 C ATOM 545 O ALA A 41 -9.760 -0.683 -5.030 1.00 0.00 O ATOM 546 CB ALA A 41 -8.451 -3.649 -3.821 1.00 0.00 C ATOM 0 H ALA A 41 -8.098 -1.568 -6.160 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.775 -3.724 -5.492 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.211 -3.956 -3.103 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.890 -4.523 -4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.772 -2.939 -3.349 1.00 0.00 H new ATOM 552 N THR A 42 -10.895 -2.060 -3.662 1.00 0.00 N ATOM 553 CA THR A 42 -11.728 -1.006 -3.116 1.00 0.00 C ATOM 554 C THR A 42 -11.317 -0.743 -1.672 1.00 0.00 C ATOM 555 O THR A 42 -11.871 -1.328 -0.743 1.00 0.00 O ATOM 556 CB THR A 42 -13.215 -1.385 -3.165 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.586 -1.751 -4.501 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.071 -0.223 -2.697 1.00 0.00 C ATOM 0 H THR A 42 -11.094 -2.990 -3.292 1.00 0.00 H new ATOM 0 HA THR A 42 -11.589 -0.109 -3.719 1.00 0.00 H new ATOM 0 HB THR A 42 -13.378 -2.235 -2.502 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.535 -1.993 -4.522 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.123 -0.506 -2.737 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.804 0.036 -1.672 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.902 0.637 -3.345 1.00 0.00 H new ATOM 566 N LEU A 43 -10.344 0.146 -1.494 1.00 0.00 N ATOM 567 CA LEU A 43 -9.837 0.466 -0.161 1.00 0.00 C ATOM 568 C LEU A 43 -10.932 1.053 0.721 1.00 0.00 C ATOM 569 O LEU A 43 -11.551 2.061 0.375 1.00 0.00 O ATOM 570 CB LEU A 43 -8.655 1.441 -0.238 1.00 0.00 C ATOM 571 CG LEU A 43 -7.558 1.083 -1.254 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.306 1.907 -0.991 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.235 -0.405 -1.214 1.00 0.00 C ATOM 0 H LEU A 43 -9.891 0.657 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.494 -0.467 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.040 2.431 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.200 1.510 0.750 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.931 1.318 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.538 1.643 -1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.542 2.967 -1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.940 1.702 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.456 -0.628 -1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.887 -0.675 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.131 -0.978 -1.453 1.00 0.00 H new ATOM 585 N ALA A 44 -11.166 0.415 1.863 1.00 0.00 N ATOM 586 CA ALA A 44 -12.179 0.872 2.803 1.00 0.00 C ATOM 587 C ALA A 44 -11.556 1.213 4.150 1.00 0.00 C ATOM 588 O ALA A 44 -11.921 2.207 4.780 1.00 0.00 O ATOM 589 CB ALA A 44 -13.260 -0.183 2.968 1.00 0.00 C ATOM 0 H ALA A 44 -10.665 -0.423 2.159 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.634 1.778 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.011 0.173 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.731 -0.376 2.004 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.815 -1.104 3.345 1.00 0.00 H new ATOM 595 N ASN A 45 -10.609 0.386 4.587 1.00 0.00 N ATOM 596 CA ASN A 45 -9.927 0.603 5.858 1.00 0.00 C ATOM 597 C ASN A 45 -8.525 -0.004 5.839 1.00 0.00 C ATOM 598 O ASN A 45 -8.023 -0.394 4.785 1.00 0.00 O ATOM 599 CB ASN A 45 -10.737 0.001 7.010 1.00 0.00 C ATOM 600 CG ASN A 45 -12.117 0.616 7.138 1.00 0.00 C ATOM 601 OD1 ASN A 45 -12.304 1.606 7.847 1.00 0.00 O ATOM 602 ND2 ASN A 45 -13.093 0.032 6.452 1.00 0.00 N ATOM 0 H ASN A 45 -10.297 -0.441 4.078 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.837 1.679 6.009 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.835 -1.074 6.857 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.193 0.142 7.944 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.042 0.402 6.500 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.893 -0.786 5.877 1.00 0.00 H new ATOM 609 N ALA A 46 -7.900 -0.081 7.012 1.00 0.00 N ATOM 610 CA ALA A 46 -6.556 -0.638 7.132 1.00 0.00 C ATOM 611 C ALA A 46 -6.538 -2.120 6.775 1.00 0.00 C ATOM 612 O ALA A 46 -5.650 -2.584 6.059 1.00 0.00 O ATOM 613 CB ALA A 46 -6.022 -0.429 8.541 1.00 0.00 C ATOM 0 H ALA A 46 -8.304 0.236 7.893 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.911 -0.114 6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.019 -0.849 8.616 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.986 0.638 8.762 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.678 -0.926 9.256 1.00 0.00 H new ATOM 619 N THR A 47 -7.523 -2.857 7.275 1.00 0.00 N ATOM 620 CA THR A 47 -7.616 -4.281 7.014 1.00 0.00 C ATOM 621 C THR A 47 -7.993 -4.541 5.562 1.00 0.00 C ATOM 622 O THR A 47 -7.445 -5.437 4.920 1.00 0.00 O ATOM 623 CB THR A 47 -8.648 -4.938 7.944 1.00 0.00 C ATOM 624 OG1 THR A 47 -8.188 -4.888 9.300 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.901 -6.381 7.543 1.00 0.00 C ATOM 0 H THR A 47 -8.269 -2.487 7.865 1.00 0.00 H new ATOM 0 HA THR A 47 -6.637 -4.720 7.207 1.00 0.00 H new ATOM 0 HB THR A 47 -9.584 -4.386 7.857 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.852 -5.307 9.886 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.635 -6.823 8.217 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.280 -6.414 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.969 -6.944 7.602 1.00 0.00 H new ATOM 633 N HIS A 48 -8.933 -3.753 5.050 1.00 0.00 N ATOM 634 CA HIS A 48 -9.370 -3.894 3.669 1.00 0.00 C ATOM 635 C HIS A 48 -8.195 -3.665 2.729 1.00 0.00 C ATOM 636 O HIS A 48 -8.101 -4.280 1.666 1.00 0.00 O ATOM 637 CB HIS A 48 -10.497 -2.908 3.364 1.00 0.00 C ATOM 638 CG HIS A 48 -11.381 -3.342 2.236 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.749 -3.472 2.359 1.00 0.00 N ATOM 640 CD2 HIS A 48 -11.087 -3.679 0.958 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.257 -3.870 1.206 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.270 -4.001 0.340 1.00 0.00 N ATOM 0 H HIS A 48 -9.404 -3.013 5.570 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.749 -4.905 3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.104 -2.773 4.260 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.064 -1.937 3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.105 -3.692 0.509 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.302 -4.056 1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -12.370 -4.294 -0.632 1.00 0.00 H new ATOM 651 N PHE A 49 -7.297 -2.769 3.134 1.00 0.00 N ATOM 652 CA PHE A 49 -6.110 -2.458 2.348 1.00 0.00 C ATOM 653 C PHE A 49 -5.155 -3.648 2.353 1.00 0.00 C ATOM 654 O PHE A 49 -4.488 -3.927 1.358 1.00 0.00 O ATOM 655 CB PHE A 49 -5.414 -1.211 2.908 1.00 0.00 C ATOM 656 CG PHE A 49 -4.180 -0.795 2.148 1.00 0.00 C ATOM 657 CD1 PHE A 49 -4.131 -0.882 0.764 1.00 0.00 C ATOM 658 CD2 PHE A 49 -3.072 -0.310 2.824 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.997 -0.495 0.071 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.937 0.079 2.136 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.899 -0.013 0.759 1.00 0.00 C ATOM 0 H PHE A 49 -7.372 -2.245 4.006 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.410 -2.254 1.320 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -6.123 -0.383 2.908 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.141 -1.397 3.947 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.987 -1.256 0.222 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.095 -0.235 3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.970 -0.570 -1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.080 0.455 2.676 1.00 0.00 H new ATOM 0 HZ PHE A 49 -1.014 0.291 0.220 1.00 0.00 H new ATOM 671 N GLU A 50 -5.095 -4.349 3.485 1.00 0.00 N ATOM 672 CA GLU A 50 -4.238 -5.520 3.614 1.00 0.00 C ATOM 673 C GLU A 50 -4.739 -6.641 2.712 1.00 0.00 C ATOM 674 O GLU A 50 -3.955 -7.440 2.197 1.00 0.00 O ATOM 675 CB GLU A 50 -4.202 -5.994 5.066 1.00 0.00 C ATOM 676 CG GLU A 50 -3.340 -7.228 5.280 1.00 0.00 C ATOM 677 CD GLU A 50 -1.877 -6.981 4.970 1.00 0.00 C ATOM 678 OE1 GLU A 50 -1.503 -7.042 3.779 1.00 0.00 O ATOM 679 OE2 GLU A 50 -1.103 -6.729 5.917 1.00 0.00 O ATOM 0 H GLU A 50 -5.630 -4.124 4.323 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.228 -5.246 3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.828 -5.186 5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.219 -6.209 5.395 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.437 -7.559 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.709 -8.037 4.650 1.00 0.00 H new ATOM 686 N SER A 51 -6.055 -6.689 2.526 1.00 0.00 N ATOM 687 CA SER A 51 -6.680 -7.703 1.684 1.00 0.00 C ATOM 688 C SER A 51 -6.481 -7.377 0.205 1.00 0.00 C ATOM 689 O SER A 51 -6.723 -8.216 -0.662 1.00 0.00 O ATOM 690 CB SER A 51 -8.177 -7.803 1.999 1.00 0.00 C ATOM 691 OG SER A 51 -8.777 -8.875 1.294 1.00 0.00 O ATOM 0 H SER A 51 -6.712 -6.034 2.950 1.00 0.00 H new ATOM 0 HA SER A 51 -6.205 -8.661 1.895 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.317 -7.945 3.071 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.671 -6.868 1.734 1.00 0.00 H new ATOM 0 HG SER A 51 -8.293 -9.027 0.456 1.00 0.00 H new ATOM 697 N THR A 52 -6.041 -6.154 -0.072 1.00 0.00 N ATOM 698 CA THR A 52 -5.806 -5.714 -1.444 1.00 0.00 C ATOM 699 C THR A 52 -4.544 -6.350 -2.015 1.00 0.00 C ATOM 700 O THR A 52 -4.511 -6.761 -3.175 1.00 0.00 O ATOM 701 CB THR A 52 -5.675 -4.180 -1.524 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.912 -3.562 -1.151 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.282 -3.735 -2.926 1.00 0.00 C ATOM 0 H THR A 52 -5.839 -5.448 0.636 1.00 0.00 H new ATOM 0 HA THR A 52 -6.667 -6.031 -2.032 1.00 0.00 H new ATOM 0 HB THR A 52 -4.891 -3.872 -0.833 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.182 -3.880 -0.264 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.197 -2.649 -2.952 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.324 -4.181 -3.194 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.043 -4.057 -3.637 1.00 0.00 H new ATOM 711 N CYS A 53 -3.508 -6.427 -1.189 1.00 0.00 N ATOM 712 CA CYS A 53 -2.236 -7.006 -1.608 1.00 0.00 C ATOM 713 C CYS A 53 -2.223 -8.518 -1.424 1.00 0.00 C ATOM 714 O CYS A 53 -1.592 -9.235 -2.197 1.00 0.00 O ATOM 715 CB CYS A 53 -1.078 -6.379 -0.830 1.00 0.00 C ATOM 716 SG CYS A 53 -0.470 -4.821 -1.541 1.00 0.00 S ATOM 0 H CYS A 53 -3.523 -6.096 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.113 -6.791 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.399 -6.198 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.255 -7.092 -0.786 1.00 0.00 H new ATOM 721 N ALA A 54 -2.934 -8.998 -0.411 1.00 0.00 N ATOM 722 CA ALA A 54 -2.992 -10.424 -0.128 1.00 0.00 C ATOM 723 C ALA A 54 -3.780 -11.132 -1.213 1.00 0.00 C ATOM 724 O ALA A 54 -3.672 -12.343 -1.404 1.00 0.00 O ATOM 725 CB ALA A 54 -3.620 -10.660 1.232 1.00 0.00 C ATOM 0 H ALA A 54 -3.479 -8.419 0.228 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.980 -10.829 -0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.659 -11.730 1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.023 -10.167 1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.631 -10.252 1.242 1.00 0.00 H new ATOM 731 N ALA A 55 -4.574 -10.344 -1.917 1.00 0.00 N ATOM 732 CA ALA A 55 -5.409 -10.832 -2.993 1.00 0.00 C ATOM 733 C ALA A 55 -4.582 -11.365 -4.159 1.00 0.00 C ATOM 734 O ALA A 55 -4.932 -12.377 -4.767 1.00 0.00 O ATOM 735 CB ALA A 55 -6.314 -9.712 -3.455 1.00 0.00 C ATOM 0 H ALA A 55 -4.656 -9.340 -1.754 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.005 -11.665 -2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.949 -10.068 -4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.938 -9.382 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.709 -8.877 -3.808 1.00 0.00 H new ATOM 741 N ILE A 56 -3.483 -10.680 -4.468 1.00 0.00 N ATOM 742 CA ILE A 56 -2.621 -11.082 -5.577 1.00 0.00 C ATOM 743 C ILE A 56 -1.345 -11.781 -5.104 1.00 0.00 C ATOM 744 O ILE A 56 -0.507 -12.164 -5.922 1.00 0.00 O ATOM 745 CB ILE A 56 -2.249 -9.880 -6.468 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.907 -8.658 -5.609 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.392 -9.566 -7.424 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.609 -7.409 -6.416 1.00 0.00 C ATOM 0 H ILE A 56 -3.169 -9.848 -3.969 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.200 -11.796 -6.162 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.367 -10.137 -7.054 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.739 -8.454 -4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.043 -8.893 -4.987 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.120 -8.716 -8.049 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.587 -10.433 -8.055 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.288 -9.324 -6.853 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.376 -6.586 -5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.757 -7.593 -7.071 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.480 -7.148 -7.018 1.00 0.00 H new ATOM 760 N GLY A 57 -1.194 -11.944 -3.791 1.00 0.00 N ATOM 761 CA GLY A 57 -0.015 -12.622 -3.264 1.00 0.00 C ATOM 762 C GLY A 57 1.083 -11.669 -2.807 1.00 0.00 C ATOM 763 O GLY A 57 2.260 -11.906 -3.081 1.00 0.00 O ATOM 0 H GLY A 57 -1.858 -11.623 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.312 -13.250 -2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.386 -13.284 -4.031 1.00 0.00 H new ATOM 767 N GLN A 58 0.706 -10.599 -2.110 1.00 0.00 N ATOM 768 CA GLN A 58 1.677 -9.623 -1.617 1.00 0.00 C ATOM 769 C GLN A 58 1.182 -8.959 -0.331 1.00 0.00 C ATOM 770 O GLN A 58 0.139 -9.333 0.204 1.00 0.00 O ATOM 771 CB GLN A 58 1.962 -8.564 -2.686 1.00 0.00 C ATOM 772 CG GLN A 58 2.952 -9.032 -3.749 1.00 0.00 C ATOM 773 CD GLN A 58 3.154 -8.013 -4.853 1.00 0.00 C ATOM 774 OE1 GLN A 58 4.034 -7.159 -4.771 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.336 -8.097 -5.895 1.00 0.00 N ATOM 0 H GLN A 58 -0.263 -10.386 -1.874 1.00 0.00 H new ATOM 0 HA GLN A 58 2.603 -10.152 -1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.026 -8.284 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.353 -7.668 -2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.911 -9.245 -3.277 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.597 -9.966 -4.184 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.619 -8.822 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.425 -7.437 -6.668 1.00 0.00 H new ATOM 784 N ARG A 59 1.936 -7.974 0.161 1.00 0.00 N ATOM 785 CA ARG A 59 1.565 -7.274 1.393 1.00 0.00 C ATOM 786 C ARG A 59 1.380 -5.778 1.142 1.00 0.00 C ATOM 787 O ARG A 59 1.967 -5.213 0.219 1.00 0.00 O ATOM 788 CB ARG A 59 2.632 -7.493 2.475 1.00 0.00 C ATOM 789 CG ARG A 59 3.231 -8.896 2.495 1.00 0.00 C ATOM 790 CD ARG A 59 4.339 -9.008 3.529 1.00 0.00 C ATOM 791 NE ARG A 59 4.921 -10.346 3.566 1.00 0.00 N ATOM 792 CZ ARG A 59 5.840 -10.728 4.448 1.00 0.00 C ATOM 793 NH1 ARG A 59 6.280 -9.874 5.364 1.00 0.00 N ATOM 794 NH2 ARG A 59 6.318 -11.964 4.417 1.00 0.00 N ATOM 0 H ARG A 59 2.800 -7.645 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 59 0.616 -7.685 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.435 -6.771 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.191 -7.285 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.450 -9.624 2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.625 -9.140 1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.119 -8.280 3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.943 -8.758 4.513 1.00 0.00 H new ATOM 0 HE ARG A 59 4.605 -11.027 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.913 -8.923 5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.985 -10.169 6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.981 -12.624 3.716 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.023 -12.255 5.094 1.00 0.00 H new ATOM 808 N ALA A 60 0.558 -5.143 1.980 1.00 0.00 N ATOM 809 CA ALA A 60 0.273 -3.717 1.859 1.00 0.00 C ATOM 810 C ALA A 60 1.434 -2.874 2.384 1.00 0.00 C ATOM 811 O ALA A 60 1.872 -3.054 3.520 1.00 0.00 O ATOM 812 CB ALA A 60 -1.009 -3.390 2.619 1.00 0.00 C ATOM 0 H ALA A 60 0.076 -5.600 2.754 1.00 0.00 H new ATOM 0 HA ALA A 60 0.142 -3.476 0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.223 -2.325 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.836 -3.963 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.884 -3.648 3.671 1.00 0.00 H new ATOM 818 N ARG A 61 1.930 -1.950 1.556 1.00 0.00 N ATOM 819 CA ARG A 61 3.035 -1.083 1.967 1.00 0.00 C ATOM 820 C ARG A 61 2.948 0.276 1.276 1.00 0.00 C ATOM 821 O ARG A 61 2.359 0.406 0.203 1.00 0.00 O ATOM 822 CB ARG A 61 4.406 -1.734 1.694 1.00 0.00 C ATOM 823 CG ARG A 61 4.392 -2.828 0.639 1.00 0.00 C ATOM 824 CD ARG A 61 5.750 -3.501 0.522 1.00 0.00 C ATOM 825 NE ARG A 61 6.810 -2.547 0.210 1.00 0.00 N ATOM 826 CZ ARG A 61 8.027 -2.902 -0.189 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.335 -4.184 -0.333 1.00 0.00 N ATOM 828 NH2 ARG A 61 8.939 -1.973 -0.443 1.00 0.00 N ATOM 0 H ARG A 61 1.588 -1.785 0.609 1.00 0.00 H new ATOM 0 HA ARG A 61 2.944 -0.936 3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.106 -0.958 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.786 -2.152 2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.636 -3.571 0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.110 -2.403 -0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.984 -4.009 1.457 1.00 0.00 H new ATOM 0 HD3 ARG A 61 5.710 -4.265 -0.255 1.00 0.00 H new ATOM 0 HE ARG A 61 6.605 -1.552 0.303 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.637 -4.901 -0.137 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.270 -4.453 -0.639 1.00 0.00 H new ATOM 0 HH21 ARG A 61 8.706 -0.986 -0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 61 9.873 -2.245 -0.749 1.00 0.00 H new ATOM 842 N CYS A 62 3.543 1.282 1.908 1.00 0.00 N ATOM 843 CA CYS A 62 3.542 2.643 1.384 1.00 0.00 C ATOM 844 C CYS A 62 4.985 3.107 1.189 1.00 0.00 C ATOM 845 O CYS A 62 5.680 3.412 2.156 1.00 0.00 O ATOM 846 CB CYS A 62 2.795 3.569 2.357 1.00 0.00 C ATOM 847 SG CYS A 62 2.469 5.248 1.722 1.00 0.00 S ATOM 0 H CYS A 62 4.037 1.178 2.794 1.00 0.00 H new ATOM 0 HA CYS A 62 3.031 2.673 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.844 3.105 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.375 3.650 3.276 1.00 0.00 H new ATOM 852 N CYS A 63 5.436 3.142 -0.064 1.00 0.00 N ATOM 853 CA CYS A 63 6.812 3.532 -0.368 1.00 0.00 C ATOM 854 C CYS A 63 6.888 4.894 -1.062 1.00 0.00 C ATOM 855 O CYS A 63 6.016 5.253 -1.853 1.00 0.00 O ATOM 856 CB CYS A 63 7.467 2.461 -1.241 1.00 0.00 C ATOM 857 SG CYS A 63 7.091 0.746 -0.736 1.00 0.00 S ATOM 0 H CYS A 63 4.872 2.907 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 63 7.348 3.621 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.145 2.603 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.547 2.604 -1.222 1.00 0.00 H new ATOM 862 N VAL A 64 7.946 5.643 -0.748 1.00 0.00 N ATOM 863 CA VAL A 64 8.171 6.971 -1.323 1.00 0.00 C ATOM 864 C VAL A 64 9.007 6.874 -2.598 1.00 0.00 C ATOM 865 O VAL A 64 9.881 6.016 -2.718 1.00 0.00 O ATOM 866 CB VAL A 64 8.857 7.916 -0.296 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.831 7.161 0.572 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.574 9.076 -0.957 1.00 0.00 C ATOM 0 H VAL A 64 8.668 5.348 -0.091 1.00 0.00 H new ATOM 0 HA VAL A 64 7.199 7.393 -1.577 1.00 0.00 H new ATOM 0 HB VAL A 64 8.055 8.322 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.295 7.847 1.280 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.302 6.380 1.118 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.601 6.709 -0.053 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.034 9.702 -0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.345 8.694 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.859 9.668 -1.529 1.00 0.00 H new ATOM 878 N LEU A 65 8.721 7.763 -3.547 1.00 0.00 N ATOM 879 CA LEU A 65 9.426 7.790 -4.828 1.00 0.00 C ATOM 880 C LEU A 65 10.944 7.773 -4.632 1.00 0.00 C ATOM 881 O LEU A 65 11.466 8.447 -3.746 1.00 0.00 O ATOM 882 CB LEU A 65 9.021 9.031 -5.624 1.00 0.00 C ATOM 883 CG LEU A 65 7.805 8.849 -6.536 1.00 0.00 C ATOM 884 CD1 LEU A 65 7.246 10.199 -6.953 1.00 0.00 C ATOM 885 CD2 LEU A 65 8.173 8.026 -7.762 1.00 0.00 C ATOM 0 H LEU A 65 8.001 8.479 -3.452 1.00 0.00 H new ATOM 0 HA LEU A 65 9.146 6.894 -5.382 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.813 9.841 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.869 9.346 -6.233 1.00 0.00 H new ATOM 0 HG LEU A 65 7.037 8.313 -5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.382 10.051 -7.601 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.943 10.757 -6.067 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.011 10.759 -7.491 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.295 7.908 -8.398 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.959 8.535 -8.320 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.528 7.045 -7.448 1.00 0.00 H new ATOM 897 N PRO A 66 11.674 6.997 -5.463 1.00 0.00 N ATOM 898 CA PRO A 66 13.137 6.898 -5.372 1.00 0.00 C ATOM 899 C PRO A 66 13.831 8.231 -5.633 1.00 0.00 C ATOM 900 O PRO A 66 13.451 8.973 -6.538 1.00 0.00 O ATOM 901 CB PRO A 66 13.510 5.892 -6.468 1.00 0.00 C ATOM 902 CG PRO A 66 12.244 5.167 -6.784 1.00 0.00 C ATOM 903 CD PRO A 66 11.138 6.153 -6.546 1.00 0.00 C ATOM 0 HA PRO A 66 13.451 6.597 -4.373 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.904 6.398 -7.349 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.282 5.204 -6.124 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.241 4.817 -7.816 1.00 0.00 H new ATOM 0 HG3 PRO A 66 12.128 4.288 -6.150 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.917 6.736 -7.440 1.00 0.00 H new ATOM 0 HD3 PRO A 66 10.212 5.658 -6.252 1.00 0.00 H new ATOM 911 N ILE A 67 14.857 8.520 -4.836 1.00 0.00 N ATOM 912 CA ILE A 67 15.618 9.756 -4.976 1.00 0.00 C ATOM 913 C ILE A 67 17.116 9.466 -5.001 1.00 0.00 C ATOM 914 O ILE A 67 17.707 9.108 -3.983 1.00 0.00 O ATOM 915 CB ILE A 67 15.310 10.745 -3.834 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.812 11.058 -3.776 1.00 0.00 C ATOM 917 CG2 ILE A 67 16.119 12.025 -4.000 1.00 0.00 C ATOM 918 CD1 ILE A 67 13.275 11.699 -5.037 1.00 0.00 C ATOM 0 H ILE A 67 15.180 7.911 -4.084 1.00 0.00 H new ATOM 0 HA ILE A 67 15.319 10.212 -5.920 1.00 0.00 H new ATOM 0 HB ILE A 67 15.597 10.277 -2.892 1.00 0.00 H new ATOM 0 HG12 ILE A 67 13.264 10.135 -3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.621 11.721 -2.932 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.888 12.710 -3.184 1.00 0.00 H new ATOM 0 HG22 ILE A 67 17.183 11.788 -3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.866 12.494 -4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 67 12.208 11.891 -4.922 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.796 12.639 -5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 67 13.433 11.029 -5.882 1.00 0.00 H new ATOM 930 N LEU A 68 17.721 9.620 -6.176 1.00 0.00 N ATOM 931 CA LEU A 68 19.152 9.372 -6.352 1.00 0.00 C ATOM 932 C LEU A 68 19.974 10.090 -5.284 1.00 0.00 C ATOM 933 O LEU A 68 20.074 11.317 -5.287 1.00 0.00 O ATOM 934 CB LEU A 68 19.601 9.834 -7.746 1.00 0.00 C ATOM 935 CG LEU A 68 19.305 8.881 -8.914 1.00 0.00 C ATOM 936 CD1 LEU A 68 20.504 7.985 -9.190 1.00 0.00 C ATOM 937 CD2 LEU A 68 18.072 8.038 -8.637 1.00 0.00 C ATOM 0 H LEU A 68 17.241 9.917 -7.025 1.00 0.00 H new ATOM 0 HA LEU A 68 19.320 8.300 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 68 19.124 10.791 -7.958 1.00 0.00 H new ATOM 0 HB3 LEU A 68 20.676 10.013 -7.716 1.00 0.00 H new ATOM 0 HG LEU A 68 19.109 9.488 -9.798 1.00 0.00 H new ATOM 0 HD11 LEU A 68 20.275 7.317 -10.020 1.00 0.00 H new ATOM 0 HD12 LEU A 68 21.367 8.600 -9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 68 20.730 7.395 -8.302 1.00 0.00 H new ATOM 0 HD21 LEU A 68 17.888 7.374 -9.481 1.00 0.00 H new ATOM 0 HD22 LEU A 68 18.232 7.445 -7.737 1.00 0.00 H new ATOM 0 HD23 LEU A 68 17.210 8.690 -8.494 1.00 0.00 H new ATOM 949 N GLY A 69 20.560 9.318 -4.371 1.00 0.00 N ATOM 950 CA GLY A 69 21.368 9.901 -3.315 1.00 0.00 C ATOM 951 C GLY A 69 20.957 9.425 -1.935 1.00 0.00 C ATOM 952 O GLY A 69 21.677 9.639 -0.959 1.00 0.00 O ATOM 0 H GLY A 69 20.489 8.301 -4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.415 9.651 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.288 10.987 -3.359 1.00 0.00 H new ATOM 956 N GLN A 70 19.799 8.777 -1.852 1.00 0.00 N ATOM 957 CA GLN A 70 19.293 8.273 -0.582 1.00 0.00 C ATOM 958 C GLN A 70 18.723 6.874 -0.733 1.00 0.00 C ATOM 959 O GLN A 70 18.535 6.374 -1.842 1.00 0.00 O ATOM 960 CB GLN A 70 18.211 9.206 -0.033 1.00 0.00 C ATOM 961 CG GLN A 70 16.897 9.120 -0.798 1.00 0.00 C ATOM 962 CD GLN A 70 15.912 10.203 -0.400 1.00 0.00 C ATOM 963 OE1 GLN A 70 14.701 9.984 -0.392 1.00 0.00 O ATOM 964 NE2 GLN A 70 16.427 11.385 -0.079 1.00 0.00 N ATOM 0 H GLN A 70 19.193 8.589 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 70 20.130 8.234 0.115 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.030 8.965 1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.576 10.233 -0.065 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.099 9.194 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.445 8.143 -0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 70 17.437 11.523 -0.099 1.00 0.00 H new ATOM 0 HE22 GLN A 70 15.812 12.154 0.187 1.00 0.00 H new ATOM 973 N ASP A 71 18.456 6.259 0.404 1.00 0.00 N ATOM 974 CA ASP A 71 17.892 4.915 0.444 1.00 0.00 C ATOM 975 C ASP A 71 16.378 4.975 0.254 1.00 0.00 C ATOM 976 O ASP A 71 15.780 6.047 0.331 1.00 0.00 O ATOM 977 CB ASP A 71 18.231 4.240 1.776 1.00 0.00 C ATOM 978 CG ASP A 71 17.743 2.806 1.846 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.474 1.905 1.382 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.629 2.582 2.366 1.00 0.00 O ATOM 0 H ASP A 71 18.621 6.670 1.323 1.00 0.00 H new ATOM 0 HA ASP A 71 18.324 4.328 -0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.311 4.260 1.924 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.787 4.811 2.591 1.00 0.00 H new ATOM 985 N ILE A 72 15.763 3.823 -0.002 1.00 0.00 N ATOM 986 CA ILE A 72 14.320 3.763 -0.199 1.00 0.00 C ATOM 987 C ILE A 72 13.585 3.689 1.144 1.00 0.00 C ATOM 988 O ILE A 72 13.856 2.817 1.969 1.00 0.00 O ATOM 989 CB ILE A 72 13.915 2.564 -1.093 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.443 2.679 -1.498 1.00 0.00 C ATOM 991 CG2 ILE A 72 14.172 1.235 -0.391 1.00 0.00 C ATOM 992 CD1 ILE A 72 12.008 1.643 -2.514 1.00 0.00 C ATOM 0 H ILE A 72 16.239 2.924 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 72 14.027 4.681 -0.709 1.00 0.00 H new ATOM 0 HB ILE A 72 14.533 2.590 -1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.822 2.585 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 72 12.265 3.673 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.877 0.415 -1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 72 15.232 1.147 -0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.590 1.191 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.954 1.787 -2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.603 1.751 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 72 12.153 0.645 -2.101 1.00 0.00 H new ATOM 1004 N LEU A 73 12.664 4.629 1.362 1.00 0.00 N ATOM 1005 CA LEU A 73 11.894 4.682 2.598 1.00 0.00 C ATOM 1006 C LEU A 73 10.518 4.051 2.404 1.00 0.00 C ATOM 1007 O LEU A 73 9.696 4.559 1.648 1.00 0.00 O ATOM 1008 CB LEU A 73 11.748 6.139 3.065 1.00 0.00 C ATOM 1009 CG LEU A 73 12.991 6.749 3.727 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.444 5.904 4.909 1.00 0.00 C ATOM 1011 CD2 LEU A 73 14.118 6.902 2.715 1.00 0.00 C ATOM 0 H LEU A 73 12.435 5.365 0.694 1.00 0.00 H new ATOM 0 HA LEU A 73 12.427 4.115 3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.478 6.752 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.918 6.195 3.770 1.00 0.00 H new ATOM 0 HG LEU A 73 12.726 7.739 4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.326 6.356 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.643 5.852 5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.687 4.899 4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.990 7.336 3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.379 5.924 2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.794 7.555 1.905 1.00 0.00 H new ATOM 1023 N CYS A 74 10.267 2.932 3.071 1.00 0.00 N ATOM 1024 CA CYS A 74 8.969 2.270 2.947 1.00 0.00 C ATOM 1025 C CYS A 74 8.721 1.296 4.099 1.00 0.00 C ATOM 1026 O CYS A 74 9.622 0.568 4.515 1.00 0.00 O ATOM 1027 CB CYS A 74 8.860 1.545 1.598 1.00 0.00 C ATOM 1028 SG CYS A 74 7.245 0.761 1.296 1.00 0.00 S ATOM 0 H CYS A 74 10.929 2.468 3.693 1.00 0.00 H new ATOM 0 HA CYS A 74 8.200 3.041 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.059 2.258 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 74 9.637 0.782 1.545 1.00 0.00 H new ATOM 1033 N GLN A 75 7.489 1.293 4.608 1.00 0.00 N ATOM 1034 CA GLN A 75 7.112 0.410 5.708 1.00 0.00 C ATOM 1035 C GLN A 75 5.595 0.235 5.773 1.00 0.00 C ATOM 1036 O GLN A 75 4.845 1.012 5.181 1.00 0.00 O ATOM 1037 CB GLN A 75 7.641 0.965 7.036 1.00 0.00 C ATOM 1038 CG GLN A 75 7.245 2.424 7.294 1.00 0.00 C ATOM 1039 CD GLN A 75 5.803 2.571 7.741 1.00 0.00 C ATOM 1040 OE1 GLN A 75 5.147 3.567 7.441 1.00 0.00 O ATOM 1041 NE2 GLN A 75 5.305 1.581 8.473 1.00 0.00 N ATOM 0 H GLN A 75 6.735 1.894 4.274 1.00 0.00 H new ATOM 0 HA GLN A 75 7.559 -0.568 5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.268 0.347 7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.728 0.885 7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 75 7.901 2.845 8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 75 7.400 3.004 6.384 1.00 0.00 H new ATOM 0 HE21 GLN A 75 5.884 0.772 8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 75 4.343 1.629 8.809 1.00 0.00 H new ATOM 1050 N THR A 76 5.150 -0.793 6.492 1.00 0.00 N ATOM 1051 CA THR A 76 3.725 -1.077 6.632 1.00 0.00 C ATOM 1052 C THR A 76 3.134 -0.356 7.846 1.00 0.00 C ATOM 1053 O THR A 76 3.643 -0.492 8.958 1.00 0.00 O ATOM 1054 CB THR A 76 3.481 -2.589 6.781 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.022 -3.285 5.652 1.00 0.00 O ATOM 1056 CG2 THR A 76 1.996 -2.893 6.902 1.00 0.00 C ATOM 0 H THR A 76 5.758 -1.445 6.988 1.00 0.00 H new ATOM 0 HA THR A 76 3.234 -0.716 5.728 1.00 0.00 H new ATOM 0 HB THR A 76 3.978 -2.924 7.691 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.373 -3.271 4.918 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.852 -3.968 7.006 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.591 -2.386 7.778 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.479 -2.543 6.009 1.00 0.00 H new ATOM 1064 N PRO A 77 2.045 0.422 7.654 1.00 0.00 N ATOM 1065 CA PRO A 77 1.399 1.165 8.744 1.00 0.00 C ATOM 1066 C PRO A 77 1.027 0.282 9.937 1.00 0.00 C ATOM 1067 O PRO A 77 0.099 -0.518 9.864 1.00 0.00 O ATOM 1068 CB PRO A 77 0.125 1.733 8.093 1.00 0.00 C ATOM 1069 CG PRO A 77 -0.032 0.976 6.818 1.00 0.00 C ATOM 1070 CD PRO A 77 1.360 0.659 6.374 1.00 0.00 C ATOM 0 HA PRO A 77 2.068 1.922 9.153 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.742 1.599 8.740 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.221 2.803 7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.613 0.066 6.970 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.558 1.570 6.070 1.00 0.00 H new ATOM 0 HD2 PRO A 77 1.392 -0.217 5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.808 1.483 5.818 1.00 0.00 H new ATOM 1078 N ALA A 78 1.753 0.455 11.037 1.00 0.00 N ATOM 1079 CA ALA A 78 1.512 -0.301 12.269 1.00 0.00 C ATOM 1080 C ALA A 78 1.513 -1.813 12.039 1.00 0.00 C ATOM 1081 O ALA A 78 0.772 -2.544 12.697 1.00 0.00 O ATOM 1082 CB ALA A 78 0.196 0.125 12.909 1.00 0.00 C ATOM 0 H ALA A 78 2.523 1.120 11.103 1.00 0.00 H new ATOM 0 HA ALA A 78 2.337 -0.073 12.944 1.00 0.00 H new ATOM 0 HB1 ALA A 78 0.034 -0.447 13.823 1.00 0.00 H new ATOM 0 HB2 ALA A 78 0.235 1.188 13.148 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -0.623 -0.061 12.214 1.00 0.00 H new ATOM 1088 N GLY A 79 2.342 -2.281 11.110 1.00 0.00 N ATOM 1089 CA GLY A 79 2.412 -3.703 10.834 1.00 0.00 C ATOM 1090 C GLY A 79 1.094 -4.245 10.320 1.00 0.00 C ATOM 1091 O GLY A 79 0.829 -5.445 10.393 1.00 0.00 O ATOM 0 H GLY A 79 2.964 -1.702 10.546 1.00 0.00 H new ATOM 0 HA2 GLY A 79 3.194 -3.892 10.098 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.694 -4.236 11.742 1.00 0.00 H new ATOM 1095 N LEU A 80 0.274 -3.343 9.803 1.00 0.00 N ATOM 1096 CA LEU A 80 -1.034 -3.690 9.264 1.00 0.00 C ATOM 1097 C LEU A 80 -0.912 -4.738 8.158 1.00 0.00 C ATOM 1098 O LEU A 80 -0.360 -4.419 7.088 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.724 -2.412 8.780 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.940 -2.572 7.883 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.529 -2.756 6.437 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.803 -3.710 8.382 1.00 0.00 C ATOM 1103 OXT LEU A 80 -1.372 -5.879 8.380 1.00 0.00 O ATOM 0 H LEU A 80 0.496 -2.349 9.745 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.648 -4.141 10.044 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.025 -1.839 9.657 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.987 -1.813 8.245 1.00 0.00 H new ATOM 0 HG LEU A 80 -3.535 -1.660 7.924 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.419 -2.868 5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.963 -1.885 6.106 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.909 -3.648 6.346 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.673 -3.818 7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.226 -4.635 8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -4.133 -3.498 9.399 1.00 0.00 H new