USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 394 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 47 CYS SG : rot 80:sc= -0.0599 USER MOD Set 1.2: A 50 CYS SG : rot -60:sc= 0.0901 USER MOD Set 1.3: A 52 CYS SG : rot 89:sc= -0.307 USER MOD Set 1.4: A 62 HIS : no HD1:sc= -12.6! C(o=-15!,f=-13!) USER MOD Set 1.5: A 66 CYS SG : rot 120:sc= -1.83 USER MOD Set 2.1: A 37 GLN : amide:sc= -0.2 K(o=-0.29,f=-8.1!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -0.094 K(o=-0.29,f=-4.4!) USER MOD Set 3.1: A 19 CYS SG : rot -168:sc= -5.97! USER MOD Set 3.2: A 21 ASN : amide:sc= -2.71! C(o=-15!,f=-17!) USER MOD Set 3.3: A 23 CYS SG : rot -3:sc= -1.35 USER MOD Set 3.4: A 35 HIS : no HD1:sc= -4.55 K(o=-15,f=-14) USER MOD Set 3.5: A 40 CYS SG : rot -100:sc= -0.649 USER MOD Single : A 25 MET CE :methyl -112:sc= -0.93 (180deg=-3.62!) USER MOD Single : A 26 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.951) USER MOD Single : A 28 SER OG : rot 180:sc= -0.792 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -130:sc= -0.249 (180deg=-2.51!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0501 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 4:sc= 0.542! USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.303 1.881 9.486 1.00 0.00 N ATOM 203 CA ILE A 17 -15.910 3.267 9.705 1.00 0.00 C ATOM 204 C ILE A 17 -14.655 3.615 8.911 1.00 0.00 C ATOM 205 O ILE A 17 -13.837 2.753 8.588 1.00 0.00 O ATOM 206 CB ILE A 17 -15.655 3.551 11.197 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.831 2.422 11.819 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.973 3.721 11.937 1.00 0.00 C ATOM 209 CD1 ILE A 17 -14.515 2.640 13.283 1.00 0.00 C ATOM 0 HA ILE A 17 -16.738 3.887 9.362 1.00 0.00 H new ATOM 0 HB ILE A 17 -15.090 4.479 11.284 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.374 1.483 11.709 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.898 2.317 11.266 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.776 3.921 12.990 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.527 4.555 11.507 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.562 2.809 11.845 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.929 1.801 13.658 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.944 3.562 13.399 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.444 2.715 13.848 1.00 0.00 H new ATOM 221 N PRO A 18 -14.497 4.907 8.590 1.00 0.00 N ATOM 222 CA PRO A 18 -13.342 5.399 7.832 1.00 0.00 C ATOM 223 C PRO A 18 -12.051 5.340 8.641 1.00 0.00 C ATOM 224 O PRO A 18 -12.024 5.706 9.816 1.00 0.00 O ATOM 225 CB PRO A 18 -13.714 6.852 7.523 1.00 0.00 C ATOM 226 CG PRO A 18 -14.667 7.237 8.602 1.00 0.00 C ATOM 227 CD PRO A 18 -15.432 5.988 8.943 1.00 0.00 C ATOM 0 HA PRO A 18 -13.149 4.796 6.945 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.834 7.495 7.524 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.173 6.942 6.539 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.136 7.620 9.474 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.339 8.027 8.266 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.701 5.957 9.999 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.360 5.918 8.375 1.00 0.00 H new ATOM 235 N CYS A 19 -10.980 4.879 8.003 1.00 0.00 N ATOM 236 CA CYS A 19 -9.684 4.772 8.662 1.00 0.00 C ATOM 237 C CYS A 19 -9.223 6.131 9.181 1.00 0.00 C ATOM 238 O CYS A 19 -9.301 7.146 8.488 1.00 0.00 O ATOM 239 CB CYS A 19 -8.643 4.202 7.697 1.00 0.00 C ATOM 240 SG CYS A 19 -7.048 3.796 8.478 1.00 0.00 S ATOM 0 H CYS A 19 -10.984 4.573 7.030 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.791 4.096 9.511 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.048 3.302 7.233 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.471 4.923 6.898 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.160 3.566 7.557 1.00 0.00 H new ATOM 245 N PRO A 20 -8.732 6.153 10.429 1.00 0.00 N ATOM 246 CA PRO A 20 -8.249 7.381 11.068 1.00 0.00 C ATOM 247 C PRO A 20 -6.953 7.887 10.444 1.00 0.00 C ATOM 248 O PRO A 20 -6.660 9.081 10.483 1.00 0.00 O ATOM 249 CB PRO A 20 -8.013 6.956 12.519 1.00 0.00 C ATOM 250 CG PRO A 20 -7.768 5.488 12.449 1.00 0.00 C ATOM 251 CD PRO A 20 -8.611 4.981 11.312 1.00 0.00 C ATOM 0 HA PRO A 20 -8.957 8.203 10.960 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.160 7.479 12.951 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.877 7.184 13.144 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.713 5.276 12.277 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.042 5.002 13.385 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.137 4.142 10.803 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.585 4.635 11.657 1.00 0.00 H new ATOM 259 N ASN A 21 -6.181 6.971 9.869 1.00 0.00 N ATOM 260 CA ASN A 21 -4.915 7.326 9.236 1.00 0.00 C ATOM 261 C ASN A 21 -5.146 8.224 8.025 1.00 0.00 C ATOM 262 O ASN A 21 -4.197 8.727 7.423 1.00 0.00 O ATOM 263 CB ASN A 21 -4.161 6.063 8.814 1.00 0.00 C ATOM 264 CG ASN A 21 -3.281 5.518 9.922 1.00 0.00 C ATOM 265 OD1 ASN A 21 -3.283 6.031 11.041 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.524 4.471 9.614 1.00 0.00 N ATOM 0 H ASN A 21 -6.409 5.978 9.828 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.314 7.874 9.962 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.878 5.299 8.514 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.547 6.284 7.941 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.912 4.059 10.318 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.555 4.079 8.673 1.00 0.00 H new ATOM 273 N ARG A 22 -6.412 8.420 7.673 1.00 0.00 N ATOM 274 CA ARG A 22 -6.767 9.256 6.533 1.00 0.00 C ATOM 275 C ARG A 22 -6.526 8.518 5.220 1.00 0.00 C ATOM 276 O ARG A 22 -5.897 9.048 4.303 1.00 0.00 O ATOM 277 CB ARG A 22 -5.960 10.556 6.555 1.00 0.00 C ATOM 278 CG ARG A 22 -5.812 11.157 7.943 1.00 0.00 C ATOM 279 CD ARG A 22 -4.487 11.886 8.096 1.00 0.00 C ATOM 280 NE ARG A 22 -4.382 13.027 7.190 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.280 13.755 7.050 1.00 0.00 C ATOM 282 NH1 ARG A 22 -2.194 13.463 7.753 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.262 14.778 6.205 1.00 0.00 N ATOM 0 H ARG A 22 -7.209 8.011 8.161 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.828 9.493 6.606 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.969 10.366 6.143 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.442 11.284 5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.633 11.849 8.130 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.883 10.368 8.692 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.379 12.229 9.125 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.668 11.193 7.903 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.200 13.278 6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.203 12.677 8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.349 14.024 7.643 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.095 15.006 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.415 15.336 6.098 1.00 0.00 H new ATOM 297 N CYS A 23 -7.028 7.290 5.136 1.00 0.00 N ATOM 298 CA CYS A 23 -6.867 6.477 3.937 1.00 0.00 C ATOM 299 C CYS A 23 -8.221 6.009 3.411 1.00 0.00 C ATOM 300 O CYS A 23 -9.132 5.685 4.173 1.00 0.00 O ATOM 301 CB CYS A 23 -5.976 5.269 4.231 1.00 0.00 C ATOM 302 SG CYS A 23 -6.880 3.808 4.838 1.00 0.00 S ATOM 0 H CYS A 23 -7.550 6.836 5.885 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.393 7.092 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.438 4.998 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.229 5.554 4.971 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.139 4.102 4.972 1.00 0.00 H new ATOM 307 N PRO A 24 -8.356 5.970 2.077 1.00 0.00 N ATOM 308 CA PRO A 24 -9.594 5.542 1.419 1.00 0.00 C ATOM 309 C PRO A 24 -9.853 4.049 1.587 1.00 0.00 C ATOM 310 O PRO A 24 -9.857 3.297 0.612 1.00 0.00 O ATOM 311 CB PRO A 24 -9.349 5.881 -0.053 1.00 0.00 C ATOM 312 CG PRO A 24 -7.867 5.863 -0.204 1.00 0.00 C ATOM 313 CD PRO A 24 -7.311 6.342 1.109 1.00 0.00 C ATOM 0 HA PRO A 24 -10.471 6.031 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.823 5.153 -0.711 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.761 6.857 -0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.511 4.859 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.550 6.511 -1.022 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.359 5.864 1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.134 7.417 1.102 1.00 0.00 H new ATOM 321 N MET A 25 -10.069 3.626 2.828 1.00 0.00 N ATOM 322 CA MET A 25 -10.330 2.221 3.122 1.00 0.00 C ATOM 323 C MET A 25 -11.058 2.071 4.454 1.00 0.00 C ATOM 324 O MET A 25 -10.530 2.434 5.506 1.00 0.00 O ATOM 325 CB MET A 25 -9.020 1.432 3.151 1.00 0.00 C ATOM 326 CG MET A 25 -8.678 0.773 1.824 1.00 0.00 C ATOM 327 SD MET A 25 -7.920 -0.849 2.029 1.00 0.00 S ATOM 328 CE MET A 25 -9.162 -1.682 3.015 1.00 0.00 C ATOM 0 H MET A 25 -10.069 4.235 3.646 1.00 0.00 H new ATOM 0 HA MET A 25 -10.968 1.822 2.333 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.208 2.102 3.435 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.084 0.665 3.922 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.585 0.673 1.228 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.000 1.419 1.266 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.769 -1.868 4.014 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.051 -1.055 3.086 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.423 -2.630 2.545 1.00 0.00 H new ATOM 338 N LYS A 26 -12.272 1.534 4.403 1.00 0.00 N ATOM 339 CA LYS A 26 -13.072 1.335 5.605 1.00 0.00 C ATOM 340 C LYS A 26 -13.091 -0.136 6.009 1.00 0.00 C ATOM 341 O LYS A 26 -13.463 -1.003 5.216 1.00 0.00 O ATOM 342 CB LYS A 26 -14.503 1.830 5.379 1.00 0.00 C ATOM 343 CG LYS A 26 -14.642 3.341 5.453 1.00 0.00 C ATOM 344 CD LYS A 26 -15.790 3.838 4.591 1.00 0.00 C ATOM 345 CE LYS A 26 -15.867 5.357 4.587 1.00 0.00 C ATOM 346 NZ LYS A 26 -16.756 5.870 5.666 1.00 0.00 N ATOM 0 H LYS A 26 -12.724 1.229 3.541 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.618 1.910 6.412 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.847 1.489 4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.157 1.376 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.806 3.642 6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.713 3.809 5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -15.663 3.476 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.729 3.426 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.867 5.772 4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -16.235 5.699 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -17.635 6.235 5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -16.981 5.099 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.273 6.635 6.179 1.00 0.00 H new ATOM 360 N LEU A 27 -12.689 -0.411 7.244 1.00 0.00 N ATOM 361 CA LEU A 27 -12.661 -1.778 7.754 1.00 0.00 C ATOM 362 C LEU A 27 -13.772 -2.002 8.774 1.00 0.00 C ATOM 363 O LEU A 27 -14.743 -2.709 8.504 1.00 0.00 O ATOM 364 CB LEU A 27 -11.302 -2.079 8.389 1.00 0.00 C ATOM 365 CG LEU A 27 -10.111 -1.304 7.824 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.130 -1.331 6.303 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.116 0.129 8.334 1.00 0.00 C ATOM 0 H LEU A 27 -12.378 0.294 7.912 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.821 -2.455 6.915 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.369 -1.874 9.457 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.101 -3.145 8.281 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.194 -1.786 8.164 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.275 -0.775 5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.077 -2.363 5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.052 -0.875 5.942 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.261 0.665 7.921 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.037 0.622 8.024 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.053 0.128 9.422 1.00 0.00 H new ATOM 379 N SER A 28 -13.625 -1.393 9.946 1.00 0.00 N ATOM 380 CA SER A 28 -14.615 -1.527 11.007 1.00 0.00 C ATOM 381 C SER A 28 -14.008 -1.184 12.364 1.00 0.00 C ATOM 382 O SER A 28 -12.816 -0.893 12.467 1.00 0.00 O ATOM 383 CB SER A 28 -15.178 -2.949 11.032 1.00 0.00 C ATOM 384 OG SER A 28 -15.353 -3.405 12.363 1.00 0.00 O ATOM 0 H SER A 28 -12.829 -0.802 10.185 1.00 0.00 H new ATOM 0 HA SER A 28 -15.425 -0.827 10.804 1.00 0.00 H new ATOM 0 HB2 SER A 28 -16.133 -2.975 10.507 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.504 -3.620 10.500 1.00 0.00 H new ATOM 0 HG SER A 28 -15.715 -4.315 12.352 1.00 0.00 H new ATOM 390 N ARG A 29 -14.836 -1.221 13.403 1.00 0.00 N ATOM 391 CA ARG A 29 -14.382 -0.913 14.753 1.00 0.00 C ATOM 392 C ARG A 29 -13.642 -2.101 15.362 1.00 0.00 C ATOM 393 O ARG A 29 -13.400 -2.142 16.568 1.00 0.00 O ATOM 394 CB ARG A 29 -15.569 -0.531 15.639 1.00 0.00 C ATOM 395 CG ARG A 29 -16.197 0.805 15.273 1.00 0.00 C ATOM 396 CD ARG A 29 -15.559 1.949 16.046 1.00 0.00 C ATOM 397 NE ARG A 29 -15.453 1.655 17.472 1.00 0.00 N ATOM 398 CZ ARG A 29 -14.591 2.255 18.284 1.00 0.00 C ATOM 399 NH1 ARG A 29 -13.764 3.179 17.813 1.00 0.00 N ATOM 400 NH2 ARG A 29 -14.554 1.933 19.571 1.00 0.00 N ATOM 0 H ARG A 29 -15.825 -1.461 13.335 1.00 0.00 H new ATOM 0 HA ARG A 29 -13.695 -0.069 14.694 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.328 -1.310 15.571 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -15.240 -0.496 16.678 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.085 0.980 14.203 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.267 0.775 15.481 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.566 2.150 15.643 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.149 2.855 15.906 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.076 0.950 17.866 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.789 3.430 16.825 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.103 3.638 18.439 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.188 1.224 19.938 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.891 2.395 20.193 1.00 0.00 H new ATOM 414 N ARG A 30 -13.285 -3.064 14.519 1.00 0.00 N ATOM 415 CA ARG A 30 -12.575 -4.253 14.974 1.00 0.00 C ATOM 416 C ARG A 30 -11.239 -4.398 14.250 1.00 0.00 C ATOM 417 O ARG A 30 -10.208 -4.652 14.873 1.00 0.00 O ATOM 418 CB ARG A 30 -13.428 -5.502 14.747 1.00 0.00 C ATOM 419 CG ARG A 30 -14.669 -5.559 15.623 1.00 0.00 C ATOM 420 CD ARG A 30 -14.317 -5.876 17.067 1.00 0.00 C ATOM 421 NE ARG A 30 -15.482 -6.312 17.832 1.00 0.00 N ATOM 422 CZ ARG A 30 -15.921 -7.566 17.853 1.00 0.00 C ATOM 423 NH1 ARG A 30 -15.293 -8.502 17.155 1.00 0.00 N ATOM 424 NH2 ARG A 30 -16.989 -7.885 18.573 1.00 0.00 N ATOM 0 H ARG A 30 -13.476 -3.044 13.517 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.381 -4.143 16.041 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.730 -5.540 13.700 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.820 -6.387 14.935 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -15.193 -4.604 15.576 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.352 -6.317 15.239 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.555 -6.655 17.092 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.885 -4.993 17.537 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.987 -5.616 18.380 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.472 -8.260 16.601 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.631 -9.464 17.172 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.474 -7.167 19.111 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.325 -8.848 18.588 1.00 0.00 H new ATOM 438 N ASP A 31 -11.266 -4.236 12.932 1.00 0.00 N ATOM 439 CA ASP A 31 -10.058 -4.348 12.123 1.00 0.00 C ATOM 440 C ASP A 31 -9.350 -3.002 12.014 1.00 0.00 C ATOM 441 O ASP A 31 -8.389 -2.853 11.257 1.00 0.00 O ATOM 442 CB ASP A 31 -10.400 -4.873 10.727 1.00 0.00 C ATOM 443 CG ASP A 31 -10.016 -6.329 10.546 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.301 -7.134 11.457 1.00 0.00 O ATOM 445 OD2 ASP A 31 -9.431 -6.662 9.495 1.00 0.00 O ATOM 0 H ASP A 31 -12.111 -4.027 12.401 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.386 -5.053 12.613 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.469 -4.758 10.550 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.886 -4.269 9.979 1.00 0.00 H new ATOM 450 N LEU A 32 -9.831 -2.023 12.773 1.00 0.00 N ATOM 451 CA LEU A 32 -9.244 -0.687 12.761 1.00 0.00 C ATOM 452 C LEU A 32 -7.827 -0.710 13.324 1.00 0.00 C ATOM 453 O LEU A 32 -6.885 -0.195 12.721 1.00 0.00 O ATOM 454 CB LEU A 32 -10.111 0.279 13.571 1.00 0.00 C ATOM 455 CG LEU A 32 -10.134 1.728 13.085 1.00 0.00 C ATOM 456 CD1 LEU A 32 -10.245 1.782 11.569 1.00 0.00 C ATOM 457 CD2 LEU A 32 -11.281 2.490 13.732 1.00 0.00 C ATOM 0 H LEU A 32 -10.625 -2.129 13.404 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.199 -0.346 11.727 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.134 -0.098 13.575 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.763 0.269 14.604 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.197 2.203 13.377 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.260 2.822 11.242 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.390 1.274 11.123 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.165 1.289 11.254 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.282 3.520 13.374 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.227 2.015 13.471 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.158 2.482 14.815 1.00 0.00 H new ATOM 469 N PRO A 33 -7.669 -1.322 14.507 1.00 0.00 N ATOM 470 CA PRO A 33 -6.369 -1.429 15.176 1.00 0.00 C ATOM 471 C PRO A 33 -5.419 -2.375 14.449 1.00 0.00 C ATOM 472 O PRO A 33 -4.201 -2.212 14.507 1.00 0.00 O ATOM 473 CB PRO A 33 -6.726 -1.986 16.556 1.00 0.00 C ATOM 474 CG PRO A 33 -8.009 -2.714 16.352 1.00 0.00 C ATOM 475 CD PRO A 33 -8.748 -1.958 15.282 1.00 0.00 C ATOM 0 HA PRO A 33 -5.847 -0.473 15.209 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.948 -2.653 16.927 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.837 -1.187 17.289 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.829 -3.745 16.048 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.588 -2.751 17.275 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.349 -2.623 14.662 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.426 -1.219 15.708 1.00 0.00 H new ATOM 483 N ALA A 34 -5.985 -3.364 13.764 1.00 0.00 N ATOM 484 CA ALA A 34 -5.188 -4.334 13.024 1.00 0.00 C ATOM 485 C ALA A 34 -4.918 -3.853 11.603 1.00 0.00 C ATOM 486 O ALA A 34 -3.965 -4.292 10.958 1.00 0.00 O ATOM 487 CB ALA A 34 -5.888 -5.685 13.002 1.00 0.00 C ATOM 0 H ALA A 34 -6.992 -3.514 13.707 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.229 -4.442 13.531 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.282 -6.400 12.446 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.024 -6.041 14.023 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.861 -5.583 12.521 1.00 0.00 H new ATOM 493 N HIS A 35 -5.763 -2.948 11.119 1.00 0.00 N ATOM 494 CA HIS A 35 -5.615 -2.406 9.773 1.00 0.00 C ATOM 495 C HIS A 35 -4.525 -1.340 9.733 1.00 0.00 C ATOM 496 O HIS A 35 -3.820 -1.195 8.733 1.00 0.00 O ATOM 497 CB HIS A 35 -6.940 -1.816 9.289 1.00 0.00 C ATOM 498 CG HIS A 35 -6.795 -0.907 8.108 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.674 -1.368 6.813 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.753 0.444 8.030 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.563 -0.340 5.991 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.608 0.771 6.704 1.00 0.00 N ATOM 0 H HIS A 35 -6.557 -2.575 11.639 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.325 -3.221 9.110 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.617 -2.630 9.030 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.403 -1.264 10.107 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.821 1.136 8.857 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.454 -0.398 4.918 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.545 1.718 6.330 1.00 0.00 H new ATOM 510 N LEU A 36 -4.392 -0.596 10.825 1.00 0.00 N ATOM 511 CA LEU A 36 -3.387 0.458 10.915 1.00 0.00 C ATOM 512 C LEU A 36 -2.030 -0.115 11.309 1.00 0.00 C ATOM 513 O LEU A 36 -1.041 0.612 11.396 1.00 0.00 O ATOM 514 CB LEU A 36 -3.820 1.518 11.930 1.00 0.00 C ATOM 515 CG LEU A 36 -5.226 2.090 11.744 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.875 2.360 13.093 1.00 0.00 C ATOM 517 CD2 LEU A 36 -5.179 3.361 10.909 1.00 0.00 C ATOM 0 H LEU A 36 -4.967 -0.703 11.661 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.294 0.921 9.933 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.755 1.085 12.928 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.107 2.341 11.893 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.830 1.353 11.214 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.875 2.767 12.941 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.944 1.429 13.657 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.272 3.078 13.650 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.188 3.754 10.787 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.559 4.104 11.411 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.756 3.137 9.930 1.00 0.00 H new ATOM 529 N GLN A 37 -1.991 -1.423 11.544 1.00 0.00 N ATOM 530 CA GLN A 37 -0.754 -2.093 11.928 1.00 0.00 C ATOM 531 C GLN A 37 0.045 -2.506 10.696 1.00 0.00 C ATOM 532 O GLN A 37 1.192 -2.092 10.520 1.00 0.00 O ATOM 533 CB GLN A 37 -1.060 -3.321 12.787 1.00 0.00 C ATOM 534 CG GLN A 37 -0.001 -3.607 13.839 1.00 0.00 C ATOM 535 CD GLN A 37 1.079 -4.546 13.339 1.00 0.00 C ATOM 536 OE1 GLN A 37 1.103 -4.915 12.164 1.00 0.00 O ATOM 537 NE2 GLN A 37 1.981 -4.940 14.231 1.00 0.00 N ATOM 0 H GLN A 37 -2.801 -2.039 11.475 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.155 -1.392 12.509 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.021 -3.178 13.281 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.161 -4.192 12.139 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.456 -2.669 14.154 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.476 -4.041 14.719 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.924 -4.610 15.194 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.731 -5.573 13.953 1.00 0.00 H new ATOM 546 N HIS A 38 -0.567 -3.324 9.846 1.00 0.00 N ATOM 547 CA HIS A 38 0.088 -3.793 8.630 1.00 0.00 C ATOM 548 C HIS A 38 -0.934 -4.060 7.530 1.00 0.00 C ATOM 549 O HIS A 38 -0.727 -4.917 6.671 1.00 0.00 O ATOM 550 CB HIS A 38 0.891 -5.063 8.916 1.00 0.00 C ATOM 551 CG HIS A 38 0.040 -6.240 9.282 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.238 -7.502 8.765 1.00 0.00 N ATOM 553 CD2 HIS A 38 -1.016 -6.341 10.123 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.661 -8.329 9.269 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.434 -7.649 10.097 1.00 0.00 N ATOM 0 H HIS A 38 -1.515 -3.676 9.977 1.00 0.00 H new ATOM 0 HA HIS A 38 0.767 -3.012 8.288 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.484 -5.314 8.037 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.591 -4.865 9.727 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.965 -7.758 8.097 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.449 -5.542 10.706 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.749 -9.381 9.043 1.00 0.00 H new ATOM 563 N ASP A 39 -2.038 -3.322 7.564 1.00 0.00 N ATOM 564 CA ASP A 39 -3.094 -3.479 6.570 1.00 0.00 C ATOM 565 C ASP A 39 -3.534 -2.123 6.027 1.00 0.00 C ATOM 566 O ASP A 39 -4.470 -2.035 5.232 1.00 0.00 O ATOM 567 CB ASP A 39 -4.291 -4.213 7.177 1.00 0.00 C ATOM 568 CG ASP A 39 -4.626 -5.489 6.431 1.00 0.00 C ATOM 569 OD1 ASP A 39 -3.736 -6.020 5.733 1.00 0.00 O ATOM 570 OD2 ASP A 39 -5.777 -5.958 6.545 1.00 0.00 O ATOM 0 H ASP A 39 -2.225 -2.609 8.269 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.697 -4.070 5.744 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.078 -4.450 8.219 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.159 -3.554 7.171 1.00 0.00 H new ATOM 575 N CYS A 40 -2.855 -1.067 6.463 1.00 0.00 N ATOM 576 CA CYS A 40 -3.176 0.285 6.023 1.00 0.00 C ATOM 577 C CYS A 40 -2.184 0.763 4.966 1.00 0.00 C ATOM 578 O CYS A 40 -0.970 0.609 5.104 1.00 0.00 O ATOM 579 CB CYS A 40 -3.173 1.246 7.213 1.00 0.00 C ATOM 580 SG CYS A 40 -3.682 2.945 6.799 1.00 0.00 S ATOM 0 H CYS A 40 -2.078 -1.122 7.122 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.172 0.269 5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.839 0.856 7.983 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.171 1.273 7.642 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.628 3.695 6.671 1.00 0.00 H new ATOM 585 N PRO A 41 -2.711 1.358 3.886 1.00 0.00 N ATOM 586 CA PRO A 41 -1.891 1.872 2.785 1.00 0.00 C ATOM 587 C PRO A 41 -1.083 3.101 3.189 1.00 0.00 C ATOM 588 O PRO A 41 0.076 3.249 2.803 1.00 0.00 O ATOM 589 CB PRO A 41 -2.922 2.237 1.714 1.00 0.00 C ATOM 590 CG PRO A 41 -4.177 2.502 2.472 1.00 0.00 C ATOM 591 CD PRO A 41 -4.150 1.575 3.656 1.00 0.00 C ATOM 0 HA PRO A 41 -1.152 1.143 2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.610 3.113 1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.055 1.425 0.999 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.227 3.543 2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.054 2.317 1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.633 2.020 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.669 0.640 3.446 1.00 0.00 H new ATOM 599 N LYS A 42 -1.703 3.980 3.969 1.00 0.00 N ATOM 600 CA LYS A 42 -1.043 5.196 4.427 1.00 0.00 C ATOM 601 C LYS A 42 -0.382 4.978 5.785 1.00 0.00 C ATOM 602 O LYS A 42 -0.164 5.927 6.539 1.00 0.00 O ATOM 603 CB LYS A 42 -2.049 6.346 4.517 1.00 0.00 C ATOM 604 CG LYS A 42 -2.911 6.497 3.275 1.00 0.00 C ATOM 605 CD LYS A 42 -2.288 7.461 2.279 1.00 0.00 C ATOM 606 CE LYS A 42 -2.592 8.907 2.637 1.00 0.00 C ATOM 607 NZ LYS A 42 -1.559 9.839 2.105 1.00 0.00 N ATOM 0 H LYS A 42 -2.663 3.872 4.297 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.270 5.454 3.703 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.695 6.186 5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.510 7.277 4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.047 5.523 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.901 6.855 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.209 7.311 2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.664 7.246 1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.569 9.182 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.649 9.009 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.802 10.815 2.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.631 9.593 2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.522 9.761 1.069 1.00 0.00 H new ATOM 621 N ARG A 43 -0.065 3.724 6.089 1.00 0.00 N ATOM 622 CA ARG A 43 0.571 3.382 7.355 1.00 0.00 C ATOM 623 C ARG A 43 1.554 4.469 7.780 1.00 0.00 C ATOM 624 O ARG A 43 1.773 4.690 8.972 1.00 0.00 O ATOM 625 CB ARG A 43 1.295 2.040 7.241 1.00 0.00 C ATOM 626 CG ARG A 43 2.045 1.862 5.930 1.00 0.00 C ATOM 627 CD ARG A 43 2.122 0.398 5.526 1.00 0.00 C ATOM 628 NE ARG A 43 3.308 0.114 4.723 1.00 0.00 N ATOM 629 CZ ARG A 43 3.406 -0.925 3.900 1.00 0.00 C ATOM 630 NH1 ARG A 43 2.395 -1.772 3.773 1.00 0.00 N ATOM 631 NH2 ARG A 43 4.518 -1.116 3.202 1.00 0.00 N ATOM 0 H ARG A 43 -0.238 2.928 5.476 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.207 3.303 8.114 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.998 1.945 8.068 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.568 1.235 7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.548 2.431 5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.052 2.267 6.028 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.132 -0.225 6.420 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.229 0.130 4.961 1.00 0.00 H new ATOM 0 HE ARG A 43 4.104 0.747 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.538 -1.628 4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.473 -2.568 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.298 -0.465 3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.593 -1.913 2.570 1.00 0.00 H new ATOM 645 N ARG A 44 2.144 5.142 6.799 1.00 0.00 N ATOM 646 CA ARG A 44 3.106 6.204 7.071 1.00 0.00 C ATOM 647 C ARG A 44 4.320 5.659 7.818 1.00 0.00 C ATOM 648 O ARG A 44 4.839 6.301 8.733 1.00 0.00 O ATOM 649 CB ARG A 44 2.449 7.318 7.888 1.00 0.00 C ATOM 650 CG ARG A 44 1.562 8.236 7.062 1.00 0.00 C ATOM 651 CD ARG A 44 0.429 8.813 7.896 1.00 0.00 C ATOM 652 NE ARG A 44 0.924 9.597 9.025 1.00 0.00 N ATOM 653 CZ ARG A 44 0.141 10.322 9.816 1.00 0.00 C ATOM 654 NH1 ARG A 44 -1.167 10.362 9.604 1.00 0.00 N ATOM 655 NH2 ARG A 44 0.666 11.008 10.823 1.00 0.00 N ATOM 0 H ARG A 44 1.973 4.971 5.808 1.00 0.00 H new ATOM 0 HA ARG A 44 3.441 6.611 6.117 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.854 6.871 8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.227 7.913 8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.161 9.047 6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.149 7.683 6.218 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.201 9.442 7.266 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.199 8.002 8.265 1.00 0.00 H new ATOM 0 HE ARG A 44 1.926 9.587 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.575 9.835 8.832 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.766 10.920 10.213 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.672 10.979 10.990 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.064 11.564 11.430 1.00 0.00 H new ATOM 669 N LEU A 45 4.768 4.473 7.422 1.00 0.00 N ATOM 670 CA LEU A 45 5.922 3.842 8.053 1.00 0.00 C ATOM 671 C LEU A 45 7.072 3.694 7.063 1.00 0.00 C ATOM 672 O LEU A 45 6.991 2.915 6.112 1.00 0.00 O ATOM 673 CB LEU A 45 5.535 2.471 8.612 1.00 0.00 C ATOM 674 CG LEU A 45 4.986 2.458 10.039 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.238 1.163 10.311 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.112 2.648 11.045 1.00 0.00 C ATOM 0 H LEU A 45 4.350 3.929 6.667 1.00 0.00 H new ATOM 0 HA LEU A 45 6.253 4.482 8.871 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.787 2.030 7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.413 1.825 8.576 1.00 0.00 H new ATOM 0 HG LEU A 45 4.286 3.287 10.147 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.854 1.172 11.331 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.407 1.069 9.612 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.915 0.318 10.185 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.703 2.636 12.055 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.836 1.841 10.937 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.604 3.604 10.864 1.00 0.00 H new ATOM 688 N LYS A 46 8.144 4.445 7.292 1.00 0.00 N ATOM 689 CA LYS A 46 9.313 4.396 6.423 1.00 0.00 C ATOM 690 C LYS A 46 10.563 4.020 7.213 1.00 0.00 C ATOM 691 O LYS A 46 10.788 4.523 8.314 1.00 0.00 O ATOM 692 CB LYS A 46 9.519 5.746 5.734 1.00 0.00 C ATOM 693 CG LYS A 46 10.844 5.859 4.998 1.00 0.00 C ATOM 694 CD LYS A 46 10.900 4.919 3.805 1.00 0.00 C ATOM 695 CE LYS A 46 10.272 5.548 2.571 1.00 0.00 C ATOM 696 NZ LYS A 46 8.797 5.344 2.534 1.00 0.00 N ATOM 0 H LYS A 46 8.227 5.096 8.073 1.00 0.00 H new ATOM 0 HA LYS A 46 9.140 3.632 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.706 5.912 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 46 9.459 6.538 6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.988 6.886 4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.662 5.630 5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.937 4.658 3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.381 3.991 4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.491 6.616 2.556 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.721 5.118 1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.522 4.970 1.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.521 4.668 3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.317 6.252 2.698 1.00 0.00 H new ATOM 710 N CYS A 47 11.374 3.136 6.643 1.00 0.00 N ATOM 711 CA CYS A 47 12.602 2.693 7.292 1.00 0.00 C ATOM 712 C CYS A 47 13.648 3.805 7.294 1.00 0.00 C ATOM 713 O CYS A 47 13.927 4.409 6.258 1.00 0.00 O ATOM 714 CB CYS A 47 13.160 1.455 6.588 1.00 0.00 C ATOM 715 SG CYS A 47 14.558 0.673 7.454 1.00 0.00 S ATOM 0 H CYS A 47 11.203 2.712 5.731 1.00 0.00 H new ATOM 0 HA CYS A 47 12.365 2.438 8.325 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.360 0.723 6.476 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.479 1.734 5.584 1.00 0.00 H new ATOM 0 HG CYS A 47 14.109 -0.061 8.428 1.00 0.00 H new ATOM 720 N GLU A 48 14.222 4.069 8.463 1.00 0.00 N ATOM 721 CA GLU A 48 15.236 5.108 8.599 1.00 0.00 C ATOM 722 C GLU A 48 16.627 4.551 8.312 1.00 0.00 C ATOM 723 O GLU A 48 17.626 5.043 8.839 1.00 0.00 O ATOM 724 CB GLU A 48 15.195 5.711 10.004 1.00 0.00 C ATOM 725 CG GLU A 48 13.809 5.710 10.627 1.00 0.00 C ATOM 726 CD GLU A 48 13.646 6.781 11.688 1.00 0.00 C ATOM 727 OE1 GLU A 48 14.571 6.948 12.509 1.00 0.00 O ATOM 728 OE2 GLU A 48 12.593 7.452 11.697 1.00 0.00 O ATOM 0 H GLU A 48 14.002 3.578 9.330 1.00 0.00 H new ATOM 0 HA GLU A 48 15.019 5.889 7.870 1.00 0.00 H new ATOM 0 HB2 GLU A 48 15.874 5.154 10.649 1.00 0.00 H new ATOM 0 HB3 GLU A 48 15.564 6.736 9.961 1.00 0.00 H new ATOM 0 HG2 GLU A 48 13.064 5.861 9.846 1.00 0.00 H new ATOM 0 HG3 GLU A 48 13.614 4.733 11.069 1.00 0.00 H new ATOM 735 N PHE A 49 16.685 3.521 7.474 1.00 0.00 N ATOM 736 CA PHE A 49 17.953 2.895 7.118 1.00 0.00 C ATOM 737 C PHE A 49 18.073 2.730 5.606 1.00 0.00 C ATOM 738 O PHE A 49 18.936 3.335 4.970 1.00 0.00 O ATOM 739 CB PHE A 49 18.084 1.534 7.804 1.00 0.00 C ATOM 740 CG PHE A 49 17.867 1.587 9.289 1.00 0.00 C ATOM 741 CD1 PHE A 49 16.636 1.950 9.810 1.00 0.00 C ATOM 742 CD2 PHE A 49 18.895 1.273 10.164 1.00 0.00 C ATOM 743 CE1 PHE A 49 16.434 2.000 11.176 1.00 0.00 C ATOM 744 CE2 PHE A 49 18.699 1.322 11.532 1.00 0.00 C ATOM 745 CZ PHE A 49 17.466 1.685 12.038 1.00 0.00 C ATOM 0 H PHE A 49 15.868 3.102 7.029 1.00 0.00 H new ATOM 0 HA PHE A 49 18.759 3.545 7.459 1.00 0.00 H new ATOM 0 HB2 PHE A 49 17.364 0.844 7.364 1.00 0.00 H new ATOM 0 HB3 PHE A 49 19.076 1.130 7.604 1.00 0.00 H new ATOM 0 HD1 PHE A 49 15.825 2.197 9.141 1.00 0.00 H new ATOM 0 HD2 PHE A 49 19.860 0.987 9.773 1.00 0.00 H new ATOM 0 HE1 PHE A 49 15.470 2.285 11.569 1.00 0.00 H new ATOM 0 HE2 PHE A 49 19.508 1.077 12.204 1.00 0.00 H new ATOM 0 HZ PHE A 49 17.309 1.722 13.106 1.00 0.00 H new ATOM 755 N CYS A 50 17.200 1.905 5.037 1.00 0.00 N ATOM 756 CA CYS A 50 17.207 1.657 3.600 1.00 0.00 C ATOM 757 C CYS A 50 16.407 2.725 2.860 1.00 0.00 C ATOM 758 O CYS A 50 16.779 3.149 1.767 1.00 0.00 O ATOM 759 CB CYS A 50 16.631 0.272 3.298 1.00 0.00 C ATOM 760 SG CYS A 50 14.921 0.035 3.879 1.00 0.00 S ATOM 0 H CYS A 50 16.479 1.397 5.549 1.00 0.00 H new ATOM 0 HA CYS A 50 18.240 1.697 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.664 0.103 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 50 17.268 -0.483 3.759 1.00 0.00 H new ATOM 0 HG CYS A 50 14.875 0.192 5.169 1.00 0.00 H new ATOM 765 N GLY A 51 15.304 3.156 3.466 1.00 0.00 N ATOM 766 CA GLY A 51 14.468 4.171 2.851 1.00 0.00 C ATOM 767 C GLY A 51 13.347 3.575 2.024 1.00 0.00 C ATOM 768 O GLY A 51 13.173 3.927 0.857 1.00 0.00 O ATOM 0 H GLY A 51 14.975 2.820 4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.044 4.807 3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.084 4.809 2.217 1.00 0.00 H new ATOM 772 N CYS A 52 12.585 2.670 2.628 1.00 0.00 N ATOM 773 CA CYS A 52 11.475 2.022 1.939 1.00 0.00 C ATOM 774 C CYS A 52 10.284 1.842 2.875 1.00 0.00 C ATOM 775 O CYS A 52 10.446 1.470 4.037 1.00 0.00 O ATOM 776 CB CYS A 52 11.913 0.665 1.386 1.00 0.00 C ATOM 777 SG CYS A 52 13.491 0.703 0.503 1.00 0.00 S ATOM 0 H CYS A 52 12.716 2.368 3.594 1.00 0.00 H new ATOM 0 HA CYS A 52 11.170 2.663 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.987 -0.045 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 52 11.141 0.292 0.713 1.00 0.00 H new ATOM 0 HG CYS A 52 14.463 0.496 1.342 1.00 0.00 H new ATOM 783 N ASP A 53 9.089 2.110 2.361 1.00 0.00 N ATOM 784 CA ASP A 53 7.870 1.979 3.151 1.00 0.00 C ATOM 785 C ASP A 53 7.682 0.541 3.625 1.00 0.00 C ATOM 786 O ASP A 53 7.972 -0.407 2.896 1.00 0.00 O ATOM 787 CB ASP A 53 6.656 2.421 2.332 1.00 0.00 C ATOM 788 CG ASP A 53 6.807 2.107 0.857 1.00 0.00 C ATOM 789 OD1 ASP A 53 7.047 0.927 0.523 1.00 0.00 O ATOM 790 OD2 ASP A 53 6.684 3.039 0.036 1.00 0.00 O ATOM 0 H ASP A 53 8.938 2.419 1.401 1.00 0.00 H new ATOM 0 HA ASP A 53 7.963 2.623 4.026 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.763 1.927 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.507 3.493 2.459 1.00 0.00 H new ATOM 795 N PHE A 54 7.196 0.387 4.852 1.00 0.00 N ATOM 796 CA PHE A 54 6.972 -0.935 5.426 1.00 0.00 C ATOM 797 C PHE A 54 5.716 -0.946 6.293 1.00 0.00 C ATOM 798 O PHE A 54 5.086 0.090 6.503 1.00 0.00 O ATOM 799 CB PHE A 54 8.183 -1.366 6.256 1.00 0.00 C ATOM 800 CG PHE A 54 9.394 -1.687 5.428 1.00 0.00 C ATOM 801 CD1 PHE A 54 9.401 -2.784 4.582 1.00 0.00 C ATOM 802 CD2 PHE A 54 10.526 -0.891 5.495 1.00 0.00 C ATOM 803 CE1 PHE A 54 10.514 -3.082 3.818 1.00 0.00 C ATOM 804 CE2 PHE A 54 11.642 -1.183 4.733 1.00 0.00 C ATOM 805 CZ PHE A 54 11.636 -2.281 3.895 1.00 0.00 C ATOM 0 H PHE A 54 6.950 1.161 5.468 1.00 0.00 H new ATOM 0 HA PHE A 54 6.833 -1.640 4.607 1.00 0.00 H new ATOM 0 HB2 PHE A 54 8.433 -0.571 6.958 1.00 0.00 H new ATOM 0 HB3 PHE A 54 7.915 -2.241 6.848 1.00 0.00 H new ATOM 0 HD1 PHE A 54 8.526 -3.414 4.519 1.00 0.00 H new ATOM 0 HD2 PHE A 54 10.537 -0.032 6.150 1.00 0.00 H new ATOM 0 HE1 PHE A 54 10.506 -3.940 3.162 1.00 0.00 H new ATOM 0 HE2 PHE A 54 12.517 -0.553 4.793 1.00 0.00 H new ATOM 0 HZ PHE A 54 12.508 -2.513 3.301 1.00 0.00 H new ATOM 815 N SER A 55 5.360 -2.124 6.792 1.00 0.00 N ATOM 816 CA SER A 55 4.177 -2.272 7.633 1.00 0.00 C ATOM 817 C SER A 55 4.559 -2.285 9.110 1.00 0.00 C ATOM 818 O SER A 55 5.721 -2.087 9.464 1.00 0.00 O ATOM 819 CB SER A 55 3.430 -3.559 7.277 1.00 0.00 C ATOM 820 OG SER A 55 2.569 -3.359 6.170 1.00 0.00 O ATOM 0 H SER A 55 5.873 -2.990 6.629 1.00 0.00 H new ATOM 0 HA SER A 55 3.524 -1.419 7.452 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.147 -4.347 7.047 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.850 -3.896 8.136 1.00 0.00 H new ATOM 0 HG SER A 55 2.105 -4.196 5.961 1.00 0.00 H new ATOM 826 N GLY A 56 3.571 -2.518 9.969 1.00 0.00 N ATOM 827 CA GLY A 56 3.822 -2.552 11.398 1.00 0.00 C ATOM 828 C GLY A 56 4.565 -3.802 11.826 1.00 0.00 C ATOM 829 O GLY A 56 5.647 -3.720 12.405 1.00 0.00 O ATOM 0 H GLY A 56 2.601 -2.684 9.700 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.401 -1.673 11.683 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.873 -2.496 11.932 1.00 0.00 H new ATOM 833 N GLU A 57 3.980 -4.962 11.543 1.00 0.00 N ATOM 834 CA GLU A 57 4.593 -6.234 11.907 1.00 0.00 C ATOM 835 C GLU A 57 5.910 -6.435 11.163 1.00 0.00 C ATOM 836 O GLU A 57 6.769 -7.203 11.596 1.00 0.00 O ATOM 837 CB GLU A 57 3.639 -7.391 11.600 1.00 0.00 C ATOM 838 CG GLU A 57 3.816 -7.972 10.207 1.00 0.00 C ATOM 839 CD GLU A 57 3.393 -7.008 9.116 1.00 0.00 C ATOM 840 OE1 GLU A 57 3.734 -5.811 9.215 1.00 0.00 O ATOM 841 OE2 GLU A 57 2.721 -7.452 8.161 1.00 0.00 O ATOM 0 H GLU A 57 3.084 -5.047 11.064 1.00 0.00 H new ATOM 0 HA GLU A 57 4.799 -6.217 12.977 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.790 -8.181 12.336 1.00 0.00 H new ATOM 0 HB3 GLU A 57 2.612 -7.044 11.712 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.861 -8.244 10.061 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.233 -8.889 10.123 1.00 0.00 H new ATOM 848 N ALA A 58 6.061 -5.740 10.041 1.00 0.00 N ATOM 849 CA ALA A 58 7.273 -5.841 9.237 1.00 0.00 C ATOM 850 C ALA A 58 8.335 -4.858 9.720 1.00 0.00 C ATOM 851 O ALA A 58 9.459 -5.249 10.036 1.00 0.00 O ATOM 852 CB ALA A 58 6.955 -5.598 7.769 1.00 0.00 C ATOM 0 H ALA A 58 5.359 -5.101 9.668 1.00 0.00 H new ATOM 0 HA ALA A 58 7.671 -6.850 9.349 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.869 -5.677 7.181 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.237 -6.342 7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.531 -4.601 7.649 1.00 0.00 H new ATOM 858 N TYR A 59 7.972 -3.581 9.773 1.00 0.00 N ATOM 859 CA TYR A 59 8.895 -2.542 10.214 1.00 0.00 C ATOM 860 C TYR A 59 9.634 -2.971 11.478 1.00 0.00 C ATOM 861 O TYR A 59 10.781 -2.586 11.700 1.00 0.00 O ATOM 862 CB TYR A 59 8.141 -1.236 10.469 1.00 0.00 C ATOM 863 CG TYR A 59 9.029 -0.106 10.939 1.00 0.00 C ATOM 864 CD1 TYR A 59 9.551 -0.097 12.227 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.346 0.952 10.097 1.00 0.00 C ATOM 866 CE1 TYR A 59 10.362 0.934 12.662 1.00 0.00 C ATOM 867 CE2 TYR A 59 10.158 1.985 10.522 1.00 0.00 C ATOM 868 CZ TYR A 59 10.663 1.972 11.805 1.00 0.00 C ATOM 869 OH TYR A 59 11.471 3.001 12.233 1.00 0.00 O ATOM 0 H TYR A 59 7.045 -3.241 9.516 1.00 0.00 H new ATOM 0 HA TYR A 59 9.628 -2.382 9.423 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.636 -0.933 9.552 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.367 -1.413 11.216 1.00 0.00 H new ATOM 0 HD1 TYR A 59 9.319 -0.910 12.899 1.00 0.00 H new ATOM 0 HD2 TYR A 59 8.951 0.967 9.092 1.00 0.00 H new ATOM 0 HE1 TYR A 59 10.758 0.927 13.667 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.396 2.799 9.853 1.00 0.00 H new ATOM 0 HH TYR A 59 11.585 3.650 11.508 1.00 0.00 H new ATOM 879 N GLU A 60 8.967 -3.771 12.304 1.00 0.00 N ATOM 880 CA GLU A 60 9.560 -4.253 13.546 1.00 0.00 C ATOM 881 C GLU A 60 10.619 -5.315 13.267 1.00 0.00 C ATOM 882 O GLU A 60 11.751 -5.217 13.740 1.00 0.00 O ATOM 883 CB GLU A 60 8.478 -4.824 14.466 1.00 0.00 C ATOM 884 CG GLU A 60 7.587 -3.763 15.088 1.00 0.00 C ATOM 885 CD GLU A 60 6.461 -4.357 15.913 1.00 0.00 C ATOM 886 OE1 GLU A 60 6.694 -4.661 17.102 1.00 0.00 O ATOM 887 OE2 GLU A 60 5.349 -4.519 15.369 1.00 0.00 O ATOM 0 H GLU A 60 8.016 -4.099 12.136 1.00 0.00 H new ATOM 0 HA GLU A 60 10.039 -3.409 14.042 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.859 -5.519 13.898 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.954 -5.398 15.261 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.191 -3.112 15.720 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.165 -3.140 14.299 1.00 0.00 H new ATOM 894 N SER A 61 10.242 -6.330 12.496 1.00 0.00 N ATOM 895 CA SER A 61 11.157 -7.414 12.158 1.00 0.00 C ATOM 896 C SER A 61 12.087 -7.004 11.019 1.00 0.00 C ATOM 897 O SER A 61 13.006 -7.739 10.657 1.00 0.00 O ATOM 898 CB SER A 61 10.374 -8.668 11.765 1.00 0.00 C ATOM 899 OG SER A 61 11.201 -9.594 11.083 1.00 0.00 O ATOM 0 H SER A 61 9.309 -6.424 12.094 1.00 0.00 H new ATOM 0 HA SER A 61 11.762 -7.633 13.038 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.959 -9.136 12.658 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.533 -8.391 11.130 1.00 0.00 H new ATOM 0 HG SER A 61 12.121 -9.258 11.063 1.00 0.00 H new ATOM 905 N HIS A 62 11.840 -5.825 10.458 1.00 0.00 N ATOM 906 CA HIS A 62 12.654 -5.315 9.360 1.00 0.00 C ATOM 907 C HIS A 62 13.801 -4.458 9.887 1.00 0.00 C ATOM 908 O HIS A 62 14.702 -4.083 9.137 1.00 0.00 O ATOM 909 CB HIS A 62 11.794 -4.499 8.395 1.00 0.00 C ATOM 910 CG HIS A 62 12.584 -3.810 7.325 1.00 0.00 C ATOM 911 ND1 HIS A 62 12.816 -4.366 6.084 1.00 0.00 N ATOM 912 CD2 HIS A 62 13.195 -2.603 7.314 1.00 0.00 C ATOM 913 CE1 HIS A 62 13.537 -3.531 5.358 1.00 0.00 C ATOM 914 NE2 HIS A 62 13.780 -2.453 6.081 1.00 0.00 N ATOM 0 H HIS A 62 11.083 -5.205 10.745 1.00 0.00 H new ATOM 0 HA HIS A 62 13.075 -6.167 8.827 1.00 0.00 H new ATOM 0 HB2 HIS A 62 11.062 -5.158 7.928 1.00 0.00 H new ATOM 0 HB3 HIS A 62 11.236 -3.753 8.961 1.00 0.00 H new ATOM 0 HD2 HIS A 62 13.218 -1.890 8.125 1.00 0.00 H new ATOM 0 HE1 HIS A 62 13.871 -3.701 4.345 1.00 0.00 H new ATOM 0 HE2 HIS A 62 14.315 -1.641 5.773 1.00 0.00 H new ATOM 922 N GLU A 63 13.760 -4.152 11.180 1.00 0.00 N ATOM 923 CA GLU A 63 14.795 -3.338 11.805 1.00 0.00 C ATOM 924 C GLU A 63 16.127 -4.082 11.837 1.00 0.00 C ATOM 925 O GLU A 63 17.193 -3.473 11.757 1.00 0.00 O ATOM 926 CB GLU A 63 14.381 -2.949 13.226 1.00 0.00 C ATOM 927 CG GLU A 63 14.732 -3.996 14.270 1.00 0.00 C ATOM 928 CD GLU A 63 13.834 -3.927 15.490 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.828 -2.875 16.163 1.00 0.00 O ATOM 930 OE2 GLU A 63 13.139 -4.925 15.773 1.00 0.00 O ATOM 0 H GLU A 63 13.021 -4.456 11.815 1.00 0.00 H new ATOM 0 HA GLU A 63 14.918 -2.433 11.210 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.863 -2.008 13.491 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.305 -2.773 13.247 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.657 -4.988 13.824 1.00 0.00 H new ATOM 0 HG3 GLU A 63 15.769 -3.863 14.579 1.00 0.00 H new ATOM 937 N GLY A 64 16.057 -5.404 11.957 1.00 0.00 N ATOM 938 CA GLY A 64 17.263 -6.210 11.998 1.00 0.00 C ATOM 939 C GLY A 64 17.526 -6.929 10.690 1.00 0.00 C ATOM 940 O GLY A 64 18.656 -7.326 10.408 1.00 0.00 O ATOM 0 H GLY A 64 15.187 -5.931 12.027 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.114 -5.572 12.236 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.179 -6.942 12.801 1.00 0.00 H new ATOM 944 N MET A 65 16.478 -7.099 9.889 1.00 0.00 N ATOM 945 CA MET A 65 16.602 -7.775 8.603 1.00 0.00 C ATOM 946 C MET A 65 16.599 -6.769 7.457 1.00 0.00 C ATOM 947 O MET A 65 16.423 -7.137 6.295 1.00 0.00 O ATOM 948 CB MET A 65 15.461 -8.779 8.420 1.00 0.00 C ATOM 949 CG MET A 65 15.452 -9.445 7.053 1.00 0.00 C ATOM 950 SD MET A 65 14.630 -11.049 7.068 1.00 0.00 S ATOM 951 CE MET A 65 13.259 -10.738 5.958 1.00 0.00 C ATOM 0 H MET A 65 15.535 -6.778 10.108 1.00 0.00 H new ATOM 0 HA MET A 65 17.552 -8.309 8.591 1.00 0.00 H new ATOM 0 HB2 MET A 65 15.537 -9.548 9.189 1.00 0.00 H new ATOM 0 HB3 MET A 65 14.510 -8.268 8.573 1.00 0.00 H new ATOM 0 HG2 MET A 65 14.952 -8.792 6.338 1.00 0.00 H new ATOM 0 HG3 MET A 65 16.478 -9.570 6.707 1.00 0.00 H new ATOM 0 HE1 MET A 65 12.655 -11.640 5.864 1.00 0.00 H new ATOM 0 HE2 MET A 65 12.645 -9.930 6.356 1.00 0.00 H new ATOM 0 HE3 MET A 65 13.642 -10.454 4.978 1.00 0.00 H new ATOM 961 N CYS A 66 16.794 -5.498 7.791 1.00 0.00 N ATOM 962 CA CYS A 66 16.813 -4.438 6.790 1.00 0.00 C ATOM 963 C CYS A 66 17.922 -4.675 5.769 1.00 0.00 C ATOM 964 O CYS A 66 19.037 -5.073 6.107 1.00 0.00 O ATOM 965 CB CYS A 66 17.005 -3.077 7.462 1.00 0.00 C ATOM 966 SG CYS A 66 17.349 -1.717 6.300 1.00 0.00 S ATOM 0 H CYS A 66 16.941 -5.177 8.748 1.00 0.00 H new ATOM 0 HA CYS A 66 15.856 -4.446 6.269 1.00 0.00 H new ATOM 0 HB2 CYS A 66 16.108 -2.835 8.032 1.00 0.00 H new ATOM 0 HB3 CYS A 66 17.826 -3.148 8.175 1.00 0.00 H new ATOM 0 HG CYS A 66 16.427 -0.807 6.411 1.00 0.00 H new ATOM 971 N PRO A 67 17.611 -4.423 4.488 1.00 0.00 N ATOM 972 CA PRO A 67 18.567 -4.600 3.392 1.00 0.00 C ATOM 973 C PRO A 67 19.686 -3.565 3.425 1.00 0.00 C ATOM 974 O PRO A 67 20.832 -3.866 3.092 1.00 0.00 O ATOM 975 CB PRO A 67 17.707 -4.418 2.139 1.00 0.00 C ATOM 976 CG PRO A 67 16.567 -3.569 2.582 1.00 0.00 C ATOM 977 CD PRO A 67 16.301 -3.946 4.013 1.00 0.00 C ATOM 0 HA PRO A 67 19.072 -5.565 3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 67 18.270 -3.938 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 67 17.360 -5.377 1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 67 16.813 -2.510 2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 67 15.687 -3.743 1.963 1.00 0.00 H new ATOM 0 HD2 PRO A 67 15.948 -3.094 4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 67 15.539 -4.721 4.089 1.00 0.00 H new ATOM 985 N GLN A 68 19.346 -2.346 3.830 1.00 0.00 N ATOM 986 CA GLN A 68 20.323 -1.266 3.907 1.00 0.00 C ATOM 987 C GLN A 68 20.363 -0.666 5.308 1.00 0.00 C ATOM 988 O GLN A 68 19.719 0.348 5.577 1.00 0.00 O ATOM 989 CB GLN A 68 19.995 -0.179 2.882 1.00 0.00 C ATOM 990 CG GLN A 68 20.657 -0.397 1.531 1.00 0.00 C ATOM 991 CD GLN A 68 20.817 0.890 0.746 1.00 0.00 C ATOM 992 OE1 GLN A 68 21.886 1.172 0.204 1.00 0.00 O ATOM 993 NE2 GLN A 68 19.751 1.680 0.679 1.00 0.00 N ATOM 0 H GLN A 68 18.402 -2.081 4.110 1.00 0.00 H new ATOM 0 HA GLN A 68 21.305 -1.682 3.683 1.00 0.00 H new ATOM 0 HB2 GLN A 68 18.915 -0.135 2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 68 20.306 0.788 3.278 1.00 0.00 H new ATOM 0 HG2 GLN A 68 21.636 -0.852 1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 68 20.063 -1.102 0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.884 1.408 1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 68 19.799 2.559 0.163 1.00 0.00 H new ATOM 1002 N GLU A 69 21.122 -1.299 6.197 1.00 0.00 N ATOM 1003 CA GLU A 69 21.243 -0.827 7.571 1.00 0.00 C ATOM 1004 C GLU A 69 22.289 0.279 7.676 1.00 0.00 C ATOM 1005 O GLU A 69 23.458 0.018 7.960 1.00 0.00 O ATOM 1006 CB GLU A 69 21.614 -1.984 8.501 1.00 0.00 C ATOM 1007 CG GLU A 69 20.417 -2.789 8.978 1.00 0.00 C ATOM 1008 CD GLU A 69 20.819 -4.035 9.744 1.00 0.00 C ATOM 1009 OE1 GLU A 69 21.049 -5.080 9.100 1.00 0.00 O ATOM 1010 OE2 GLU A 69 20.905 -3.964 10.988 1.00 0.00 O ATOM 0 H GLU A 69 21.662 -2.139 5.990 1.00 0.00 H new ATOM 0 HA GLU A 69 20.278 -0.421 7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 69 22.305 -2.649 7.982 1.00 0.00 H new ATOM 0 HB3 GLU A 69 22.143 -1.587 9.367 1.00 0.00 H new ATOM 0 HG2 GLU A 69 19.792 -2.162 9.614 1.00 0.00 H new ATOM 0 HG3 GLU A 69 19.811 -3.075 8.119 1.00 0.00 H new