USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 439 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 Single : A 17 LYS NZ :NH3+ -133:sc= 0.768 (180deg=-1.62!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00781 USER MOD Single : A 24 SER OG : rot -100:sc= 0.718! USER MOD Single : A 27 ASN : amide:sc= -6.48! K(o=-6.5!,f=-1.3) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0187 USER MOD Single : A 33 TYR OH : rot 111:sc= -1.28 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -7.36! C(o=-7.4!,f=-11!) USER MOD Single : A 40 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.5) USER MOD Single : A 44 SER OG : rot 70:sc= 1.22 USER MOD Single : A 64 ASN : amide:sc= -2.6! K(o=-2.6!,f=-0.25) USER MOD Single : A 67 MET CE :methyl 138:sc= -0.155 (180deg=-0.65) USER MOD Single : A 70 HIS : no HD1:sc= 1.01 K(o=2.5,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 5.209 -3.790 -1.915 1.00 0.00 N ATOM 203 CA VAL A 14 4.413 -3.205 -0.861 1.00 0.00 C ATOM 204 C VAL A 14 2.946 -3.568 -1.026 1.00 0.00 C ATOM 205 O VAL A 14 2.312 -3.219 -2.023 1.00 0.00 O ATOM 206 CB VAL A 14 4.573 -1.669 -0.847 1.00 0.00 C ATOM 207 CG1 VAL A 14 3.589 -1.015 0.109 1.00 0.00 C ATOM 208 CG2 VAL A 14 5.999 -1.288 -0.486 1.00 0.00 C ATOM 0 HA VAL A 14 4.768 -3.607 0.088 1.00 0.00 H new ATOM 0 HB VAL A 14 4.354 -1.302 -1.850 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.730 0.066 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.571 -1.253 -0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.760 -1.388 1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.095 -0.202 -0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.241 -1.679 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.685 -1.709 -1.221 1.00 0.00 H new ATOM 218 N VAL A 15 2.422 -4.294 -0.056 1.00 0.00 N ATOM 219 CA VAL A 15 1.013 -4.622 -0.030 1.00 0.00 C ATOM 220 C VAL A 15 0.227 -3.464 0.542 1.00 0.00 C ATOM 221 O VAL A 15 0.342 -3.134 1.720 1.00 0.00 O ATOM 222 CB VAL A 15 0.744 -5.916 0.777 1.00 0.00 C ATOM 223 CG1 VAL A 15 1.329 -5.820 2.184 1.00 0.00 C ATOM 224 CG2 VAL A 15 -0.745 -6.222 0.831 1.00 0.00 C ATOM 0 H VAL A 15 2.957 -4.669 0.728 1.00 0.00 H new ATOM 0 HA VAL A 15 0.687 -4.804 -1.054 1.00 0.00 H new ATOM 0 HB VAL A 15 1.242 -6.738 0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.125 -6.743 2.727 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.406 -5.667 2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.874 -4.981 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.908 -7.135 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.269 -5.395 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.126 -6.355 -0.182 1.00 0.00 H new ATOM 234 N LEU A 16 -0.546 -2.821 -0.305 1.00 0.00 N ATOM 235 CA LEU A 16 -1.305 -1.679 0.121 1.00 0.00 C ATOM 236 C LEU A 16 -2.791 -1.936 -0.038 1.00 0.00 C ATOM 237 O LEU A 16 -3.280 -2.228 -1.127 1.00 0.00 O ATOM 238 CB LEU A 16 -0.873 -0.427 -0.647 1.00 0.00 C ATOM 239 CG LEU A 16 -1.329 0.887 -0.021 1.00 0.00 C ATOM 240 CD1 LEU A 16 -0.413 2.027 -0.426 1.00 0.00 C ATOM 241 CD2 LEU A 16 -2.764 1.218 -0.409 1.00 0.00 C ATOM 0 H LEU A 16 -0.662 -3.072 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.107 -1.507 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.214 -0.420 -0.724 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.264 -0.486 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.283 0.763 1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.759 2.953 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.602 1.814 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.423 2.134 -1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.058 2.160 0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.836 1.308 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.426 0.423 -0.066 1.00 0.00 H new ATOM 253 N LYS A 17 -3.504 -1.829 1.061 1.00 0.00 N ATOM 254 CA LYS A 17 -4.934 -2.037 1.055 1.00 0.00 C ATOM 255 C LYS A 17 -5.647 -0.707 1.288 1.00 0.00 C ATOM 256 O LYS A 17 -5.204 0.115 2.096 1.00 0.00 O ATOM 257 CB LYS A 17 -5.325 -3.080 2.113 1.00 0.00 C ATOM 258 CG LYS A 17 -4.563 -4.393 1.983 1.00 0.00 C ATOM 259 CD LYS A 17 -4.834 -5.300 3.166 1.00 0.00 C ATOM 260 CE LYS A 17 -4.047 -6.602 3.083 1.00 0.00 C ATOM 261 NZ LYS A 17 -4.556 -7.530 2.036 1.00 0.00 N ATOM 0 H LYS A 17 -3.114 -1.598 1.975 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.242 -2.423 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.149 -2.664 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.394 -3.280 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.854 -4.896 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.494 -4.191 1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.576 -4.779 4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.900 -5.524 3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.001 -6.374 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.082 -7.102 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.643 -8.487 2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.488 -7.205 1.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.893 -7.547 1.235 1.00 0.00 H new ATOM 275 N LEU A 18 -6.748 -0.519 0.576 1.00 0.00 N ATOM 276 CA LEU A 18 -7.531 0.709 0.610 1.00 0.00 C ATOM 277 C LEU A 18 -8.729 0.499 1.517 1.00 0.00 C ATOM 278 O LEU A 18 -9.607 -0.311 1.227 1.00 0.00 O ATOM 279 CB LEU A 18 -7.985 1.042 -0.827 1.00 0.00 C ATOM 280 CG LEU A 18 -9.325 1.775 -0.988 1.00 0.00 C ATOM 281 CD1 LEU A 18 -9.227 3.225 -0.551 1.00 0.00 C ATOM 282 CD2 LEU A 18 -9.798 1.687 -2.431 1.00 0.00 C ATOM 0 H LEU A 18 -7.129 -1.226 -0.052 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.939 1.539 0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.210 1.649 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.041 0.109 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.053 1.286 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.195 3.710 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.935 3.270 0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.480 3.738 -1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.749 2.210 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.058 2.147 -3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.927 0.641 -2.708 1.00 0.00 H new ATOM 294 N TRP A 19 -8.733 1.201 2.631 1.00 0.00 N ATOM 295 CA TRP A 19 -9.765 1.039 3.633 1.00 0.00 C ATOM 296 C TRP A 19 -10.773 2.174 3.519 1.00 0.00 C ATOM 297 O TRP A 19 -10.756 2.930 2.550 1.00 0.00 O ATOM 298 CB TRP A 19 -9.141 1.045 5.030 1.00 0.00 C ATOM 299 CG TRP A 19 -7.907 0.207 5.155 1.00 0.00 C ATOM 300 CD1 TRP A 19 -6.624 0.652 5.250 1.00 0.00 C ATOM 301 CD2 TRP A 19 -7.836 -1.215 5.192 1.00 0.00 C ATOM 302 NE1 TRP A 19 -5.769 -0.406 5.409 1.00 0.00 N ATOM 303 CE2 TRP A 19 -6.488 -1.562 5.362 1.00 0.00 C ATOM 304 CE3 TRP A 19 -8.783 -2.223 5.111 1.00 0.00 C ATOM 305 CZ2 TRP A 19 -6.065 -2.879 5.461 1.00 0.00 C ATOM 306 CZ3 TRP A 19 -8.362 -3.534 5.194 1.00 0.00 C ATOM 307 CH2 TRP A 19 -7.015 -3.851 5.372 1.00 0.00 C ATOM 0 H TRP A 19 -8.025 1.896 2.866 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.272 0.087 3.472 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.898 2.072 5.303 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.881 0.691 5.748 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.324 1.689 5.206 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.760 -0.339 5.541 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.829 -1.987 4.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -5.023 -3.124 5.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -9.088 -4.330 5.120 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -6.720 -4.888 5.441 1.00 0.00 H new ATOM 318 N LYS A 20 -11.648 2.297 4.501 1.00 0.00 N ATOM 319 CA LYS A 20 -12.592 3.401 4.515 1.00 0.00 C ATOM 320 C LYS A 20 -11.968 4.638 5.157 1.00 0.00 C ATOM 321 O LYS A 20 -12.315 5.769 4.825 1.00 0.00 O ATOM 322 CB LYS A 20 -13.888 2.999 5.235 1.00 0.00 C ATOM 323 CG LYS A 20 -13.698 2.430 6.638 1.00 0.00 C ATOM 324 CD LYS A 20 -13.623 3.520 7.703 1.00 0.00 C ATOM 325 CE LYS A 20 -13.583 2.917 9.097 1.00 0.00 C ATOM 326 NZ LYS A 20 -13.772 3.934 10.165 1.00 0.00 N ATOM 0 H LYS A 20 -11.725 1.655 5.290 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.844 3.649 3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.536 3.873 5.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.409 2.259 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.523 1.757 6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.785 1.836 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.735 4.131 7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.485 4.181 7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.360 2.157 9.183 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.627 2.414 9.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.736 3.471 11.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.017 4.646 10.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.695 4.397 10.044 1.00 0.00 H new ATOM 340 N SER A 21 -11.033 4.409 6.069 1.00 0.00 N ATOM 341 CA SER A 21 -10.398 5.489 6.800 1.00 0.00 C ATOM 342 C SER A 21 -9.070 5.879 6.170 1.00 0.00 C ATOM 343 O SER A 21 -8.752 7.062 6.043 1.00 0.00 O ATOM 344 CB SER A 21 -10.186 5.064 8.249 1.00 0.00 C ATOM 345 OG SER A 21 -9.652 3.750 8.319 1.00 0.00 O ATOM 0 H SER A 21 -10.698 3.478 6.319 1.00 0.00 H new ATOM 0 HA SER A 21 -11.051 6.361 6.764 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.510 5.762 8.742 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.133 5.105 8.786 1.00 0.00 H new ATOM 0 HG SER A 21 -9.523 3.499 9.257 1.00 0.00 H new ATOM 351 N GLY A 22 -8.298 4.880 5.772 1.00 0.00 N ATOM 352 CA GLY A 22 -6.996 5.141 5.210 1.00 0.00 C ATOM 353 C GLY A 22 -6.469 3.976 4.412 1.00 0.00 C ATOM 354 O GLY A 22 -7.236 3.227 3.816 1.00 0.00 O ATOM 0 H GLY A 22 -8.552 3.894 5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.050 6.021 4.570 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.297 5.373 6.013 1.00 0.00 H new ATOM 358 N PHE A 23 -5.158 3.829 4.399 1.00 0.00 N ATOM 359 CA PHE A 23 -4.510 2.768 3.648 1.00 0.00 C ATOM 360 C PHE A 23 -3.392 2.156 4.476 1.00 0.00 C ATOM 361 O PHE A 23 -2.780 2.834 5.300 1.00 0.00 O ATOM 362 CB PHE A 23 -3.961 3.311 2.323 1.00 0.00 C ATOM 363 CG PHE A 23 -2.889 4.350 2.500 1.00 0.00 C ATOM 364 CD1 PHE A 23 -3.208 5.637 2.892 1.00 0.00 C ATOM 365 CD2 PHE A 23 -1.560 4.031 2.286 1.00 0.00 C ATOM 366 CE1 PHE A 23 -2.225 6.582 3.071 1.00 0.00 C ATOM 367 CE2 PHE A 23 -0.573 4.978 2.460 1.00 0.00 C ATOM 368 CZ PHE A 23 -0.908 6.255 2.854 1.00 0.00 C ATOM 0 H PHE A 23 -4.514 4.437 4.905 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.244 1.994 3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.561 2.483 1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.781 3.741 1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.241 5.903 3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.293 3.030 1.980 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.488 7.582 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.461 4.719 2.288 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.137 6.998 2.992 1.00 0.00 H new ATOM 378 N SER A 24 -3.151 0.875 4.280 1.00 0.00 N ATOM 379 CA SER A 24 -2.066 0.197 4.970 1.00 0.00 C ATOM 380 C SER A 24 -1.113 -0.402 3.971 1.00 0.00 C ATOM 381 O SER A 24 -1.528 -0.913 2.936 1.00 0.00 O ATOM 382 CB SER A 24 -2.601 -0.901 5.882 1.00 0.00 C ATOM 383 OG SER A 24 -3.276 -1.892 5.127 1.00 0.00 O ATOM 0 H SER A 24 -3.690 0.281 3.650 1.00 0.00 H new ATOM 0 HA SER A 24 -1.542 0.933 5.580 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.778 -1.355 6.435 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.281 -0.471 6.618 1.00 0.00 H new ATOM 0 HG SER A 24 -4.243 -1.739 5.177 1.00 0.00 H new ATOM 389 N LEU A 25 0.153 -0.353 4.306 1.00 0.00 N ATOM 390 CA LEU A 25 1.193 -0.812 3.418 1.00 0.00 C ATOM 391 C LEU A 25 1.940 -1.945 4.088 1.00 0.00 C ATOM 392 O LEU A 25 1.529 -2.409 5.147 1.00 0.00 O ATOM 393 CB LEU A 25 2.160 0.333 3.085 1.00 0.00 C ATOM 394 CG LEU A 25 1.526 1.709 2.832 1.00 0.00 C ATOM 395 CD1 LEU A 25 1.182 2.402 4.148 1.00 0.00 C ATOM 396 CD2 LEU A 25 2.441 2.590 1.990 1.00 0.00 C ATOM 0 H LEU A 25 0.491 0.005 5.199 1.00 0.00 H new ATOM 0 HA LEU A 25 0.747 -1.161 2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.871 0.430 3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.731 0.052 2.200 1.00 0.00 H new ATOM 0 HG LEU A 25 0.602 1.549 2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.735 3.374 3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.476 1.789 4.708 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.090 2.538 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.966 3.557 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.388 2.734 2.511 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.625 2.110 1.029 1.00 0.00 H new ATOM 408 N ASP A 26 3.020 -2.397 3.485 1.00 0.00 N ATOM 409 CA ASP A 26 3.848 -3.408 4.118 1.00 0.00 C ATOM 410 C ASP A 26 4.689 -2.778 5.222 1.00 0.00 C ATOM 411 O ASP A 26 4.791 -3.313 6.325 1.00 0.00 O ATOM 412 CB ASP A 26 4.748 -4.095 3.091 1.00 0.00 C ATOM 413 CG ASP A 26 5.732 -5.044 3.744 1.00 0.00 C ATOM 414 OD1 ASP A 26 5.309 -6.135 4.190 1.00 0.00 O ATOM 415 OD2 ASP A 26 6.926 -4.693 3.829 1.00 0.00 O ATOM 0 H ASP A 26 3.344 -2.087 2.569 1.00 0.00 H new ATOM 0 HA ASP A 26 3.196 -4.163 4.557 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.132 -4.645 2.379 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.293 -3.340 2.524 1.00 0.00 H new ATOM 420 N ASN A 27 5.251 -1.615 4.913 1.00 0.00 N ATOM 421 CA ASN A 27 6.126 -0.880 5.828 1.00 0.00 C ATOM 422 C ASN A 27 5.421 -0.532 7.143 1.00 0.00 C ATOM 423 O ASN A 27 6.037 -0.555 8.208 1.00 0.00 O ATOM 424 CB ASN A 27 6.626 0.408 5.153 1.00 0.00 C ATOM 425 CG ASN A 27 5.486 1.332 4.762 1.00 0.00 C ATOM 426 OD1 ASN A 27 5.079 2.198 5.534 1.00 0.00 O ATOM 427 ND2 ASN A 27 4.969 1.161 3.554 1.00 0.00 N ATOM 0 H ASN A 27 5.113 -1.150 4.016 1.00 0.00 H new ATOM 0 HA ASN A 27 6.970 -1.528 6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.300 0.932 5.830 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.203 0.150 4.265 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.206 1.759 3.236 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.334 0.431 2.942 1.00 0.00 H new ATOM 434 N GLY A 28 4.134 -0.219 7.066 1.00 0.00 N ATOM 435 CA GLY A 28 3.397 0.185 8.246 1.00 0.00 C ATOM 436 C GLY A 28 1.996 -0.384 8.265 1.00 0.00 C ATOM 437 O GLY A 28 1.729 -1.408 7.639 1.00 0.00 O ATOM 0 H GLY A 28 3.587 -0.238 6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.933 -0.142 9.137 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.346 1.273 8.286 1.00 0.00 H new ATOM 441 N GLU A 29 1.099 0.270 8.983 1.00 0.00 N ATOM 442 CA GLU A 29 -0.278 -0.188 9.078 1.00 0.00 C ATOM 443 C GLU A 29 -1.237 0.858 8.516 1.00 0.00 C ATOM 444 O GLU A 29 -0.819 1.734 7.760 1.00 0.00 O ATOM 445 CB GLU A 29 -0.605 -0.528 10.529 1.00 0.00 C ATOM 446 CG GLU A 29 0.330 -1.579 11.097 1.00 0.00 C ATOM 447 CD GLU A 29 0.071 -1.888 12.554 1.00 0.00 C ATOM 448 OE1 GLU A 29 0.228 -0.986 13.396 1.00 0.00 O ATOM 449 OE2 GLU A 29 -0.243 -3.056 12.861 1.00 0.00 O ATOM 0 H GLU A 29 1.299 1.121 9.509 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.399 -1.090 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.543 0.376 11.135 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.633 -0.886 10.594 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.231 -2.496 10.516 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.359 -1.239 10.983 1.00 0.00 H new ATOM 456 N LEU A 30 -2.517 0.751 8.868 1.00 0.00 N ATOM 457 CA LEU A 30 -3.549 1.635 8.333 1.00 0.00 C ATOM 458 C LEU A 30 -3.302 3.079 8.770 1.00 0.00 C ATOM 459 O LEU A 30 -3.302 3.396 9.962 1.00 0.00 O ATOM 460 CB LEU A 30 -4.940 1.138 8.788 1.00 0.00 C ATOM 461 CG LEU A 30 -6.170 1.743 8.084 1.00 0.00 C ATOM 462 CD1 LEU A 30 -7.441 1.087 8.556 1.00 0.00 C ATOM 463 CD2 LEU A 30 -6.299 3.228 8.295 1.00 0.00 C ATOM 0 H LEU A 30 -2.865 0.055 9.527 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.512 1.615 7.244 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.972 0.057 8.654 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.034 1.330 9.857 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.017 1.558 7.021 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.293 1.533 8.043 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.403 0.020 8.336 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.548 1.232 9.631 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.184 3.594 7.775 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.392 3.437 9.361 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.414 3.729 7.903 1.00 0.00 H new ATOM 475 N ARG A 31 -3.072 3.937 7.788 1.00 0.00 N ATOM 476 CA ARG A 31 -2.949 5.366 8.017 1.00 0.00 C ATOM 477 C ARG A 31 -4.076 6.088 7.287 1.00 0.00 C ATOM 478 O ARG A 31 -4.255 5.901 6.084 1.00 0.00 O ATOM 479 CB ARG A 31 -1.598 5.873 7.519 1.00 0.00 C ATOM 480 CG ARG A 31 -0.404 5.133 8.096 1.00 0.00 C ATOM 481 CD ARG A 31 0.878 5.945 7.964 1.00 0.00 C ATOM 482 NE ARG A 31 2.060 5.140 8.267 1.00 0.00 N ATOM 483 CZ ARG A 31 3.305 5.489 7.954 1.00 0.00 C ATOM 484 NH1 ARG A 31 3.544 6.639 7.340 1.00 0.00 N ATOM 485 NH2 ARG A 31 4.313 4.690 8.281 1.00 0.00 N ATOM 0 H ARG A 31 -2.966 3.662 6.812 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.017 5.564 9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.571 5.793 6.432 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.508 6.932 7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.587 4.910 9.147 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.285 4.178 7.584 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.956 6.340 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.838 6.801 8.638 1.00 0.00 H new ATOM 0 HE ARG A 31 1.921 4.252 8.750 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.771 7.262 7.105 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.501 6.901 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.131 3.813 8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.270 4.953 8.044 1.00 0.00 H new ATOM 499 N SER A 32 -4.830 6.906 8.013 1.00 0.00 N ATOM 500 CA SER A 32 -6.035 7.542 7.479 1.00 0.00 C ATOM 501 C SER A 32 -5.702 8.576 6.399 1.00 0.00 C ATOM 502 O SER A 32 -4.629 9.176 6.407 1.00 0.00 O ATOM 503 CB SER A 32 -6.808 8.206 8.616 1.00 0.00 C ATOM 504 OG SER A 32 -6.647 7.481 9.825 1.00 0.00 O ATOM 0 H SER A 32 -4.627 7.148 8.983 1.00 0.00 H new ATOM 0 HA SER A 32 -6.647 6.768 7.016 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.458 9.229 8.751 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.866 8.262 8.359 1.00 0.00 H new ATOM 0 HG SER A 32 -7.149 7.924 10.541 1.00 0.00 H new ATOM 510 N TYR A 33 -6.643 8.796 5.485 1.00 0.00 N ATOM 511 CA TYR A 33 -6.428 9.684 4.340 1.00 0.00 C ATOM 512 C TYR A 33 -6.497 11.165 4.732 1.00 0.00 C ATOM 513 O TYR A 33 -7.220 11.944 4.115 1.00 0.00 O ATOM 514 CB TYR A 33 -7.465 9.395 3.246 1.00 0.00 C ATOM 515 CG TYR A 33 -7.353 8.012 2.645 1.00 0.00 C ATOM 516 CD1 TYR A 33 -6.162 7.583 2.083 1.00 0.00 C ATOM 517 CD2 TYR A 33 -8.435 7.135 2.642 1.00 0.00 C ATOM 518 CE1 TYR A 33 -6.043 6.323 1.537 1.00 0.00 C ATOM 519 CE2 TYR A 33 -8.323 5.868 2.099 1.00 0.00 C ATOM 520 CZ TYR A 33 -7.119 5.471 1.545 1.00 0.00 C ATOM 521 OH TYR A 33 -6.979 4.213 1.016 1.00 0.00 O ATOM 0 H TYR A 33 -7.569 8.369 5.514 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.424 9.486 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -8.464 9.519 3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -7.358 10.135 2.453 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.311 8.248 2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -9.375 7.449 3.070 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.105 6.007 1.104 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -9.167 5.195 2.107 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.018 3.549 1.736 1.00 0.00 H new ATOM 531 N GLN A 34 -5.735 11.547 5.754 1.00 0.00 N ATOM 532 CA GLN A 34 -5.698 12.934 6.215 1.00 0.00 C ATOM 533 C GLN A 34 -4.303 13.330 6.701 1.00 0.00 C ATOM 534 O GLN A 34 -3.811 14.409 6.374 1.00 0.00 O ATOM 535 CB GLN A 34 -6.698 13.156 7.350 1.00 0.00 C ATOM 536 CG GLN A 34 -8.153 13.146 6.910 1.00 0.00 C ATOM 537 CD GLN A 34 -9.101 13.419 8.058 1.00 0.00 C ATOM 538 OE1 GLN A 34 -9.566 12.495 8.726 1.00 0.00 O ATOM 539 NE2 GLN A 34 -9.389 14.688 8.300 1.00 0.00 N ATOM 0 H GLN A 34 -5.133 10.914 6.280 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.965 13.558 5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.553 12.382 8.104 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.481 14.111 7.828 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -8.301 13.896 6.133 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.390 12.178 6.468 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.981 15.423 7.722 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.018 14.931 9.065 1.00 0.00 H new ATOM 548 N ASP A 35 -3.683 12.452 7.485 1.00 0.00 N ATOM 549 CA ASP A 35 -2.405 12.744 8.145 1.00 0.00 C ATOM 550 C ASP A 35 -1.314 13.129 7.139 1.00 0.00 C ATOM 551 O ASP A 35 -1.198 12.530 6.067 1.00 0.00 O ATOM 552 CB ASP A 35 -1.954 11.530 8.962 1.00 0.00 C ATOM 553 CG ASP A 35 -0.738 11.819 9.819 1.00 0.00 C ATOM 554 OD1 ASP A 35 0.397 11.727 9.304 1.00 0.00 O ATOM 555 OD2 ASP A 35 -0.920 12.155 11.009 1.00 0.00 O ATOM 0 H ASP A 35 -4.047 11.520 7.683 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.561 13.598 8.805 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.774 11.203 9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.729 10.706 8.285 1.00 0.00 H new ATOM 560 N PRO A 36 -0.507 14.155 7.493 1.00 0.00 N ATOM 561 CA PRO A 36 0.562 14.701 6.636 1.00 0.00 C ATOM 562 C PRO A 36 1.581 13.668 6.154 1.00 0.00 C ATOM 563 O PRO A 36 2.214 13.867 5.115 1.00 0.00 O ATOM 564 CB PRO A 36 1.254 15.729 7.536 1.00 0.00 C ATOM 565 CG PRO A 36 0.214 16.130 8.518 1.00 0.00 C ATOM 566 CD PRO A 36 -0.603 14.897 8.768 1.00 0.00 C ATOM 0 HA PRO A 36 0.138 15.105 5.716 1.00 0.00 H new ATOM 0 HB2 PRO A 36 2.123 15.299 8.033 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.607 16.585 6.961 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.666 16.494 9.441 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.405 16.937 8.126 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.208 14.316 9.601 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -1.636 15.143 9.012 1.00 0.00 H new ATOM 574 N SER A 37 1.749 12.572 6.890 1.00 0.00 N ATOM 575 CA SER A 37 2.692 11.540 6.486 1.00 0.00 C ATOM 576 C SER A 37 2.080 10.719 5.362 1.00 0.00 C ATOM 577 O SER A 37 2.762 10.258 4.442 1.00 0.00 O ATOM 578 CB SER A 37 3.032 10.637 7.678 1.00 0.00 C ATOM 579 OG SER A 37 3.931 9.604 7.309 1.00 0.00 O ATOM 0 H SER A 37 1.250 12.379 7.758 1.00 0.00 H new ATOM 0 HA SER A 37 3.613 12.006 6.135 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.472 11.236 8.475 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.117 10.199 8.076 1.00 0.00 H new ATOM 0 HG SER A 37 4.129 9.047 8.091 1.00 0.00 H new ATOM 585 N ASN A 38 0.769 10.591 5.430 1.00 0.00 N ATOM 586 CA ASN A 38 0.025 9.751 4.514 1.00 0.00 C ATOM 587 C ASN A 38 -0.210 10.486 3.208 1.00 0.00 C ATOM 588 O ASN A 38 -0.256 9.877 2.138 1.00 0.00 O ATOM 589 CB ASN A 38 -1.301 9.341 5.151 1.00 0.00 C ATOM 590 CG ASN A 38 -1.134 8.932 6.599 1.00 0.00 C ATOM 591 OD1 ASN A 38 -0.046 8.560 7.033 1.00 0.00 O ATOM 592 ND2 ASN A 38 -2.217 8.963 7.349 1.00 0.00 N ATOM 0 H ASN A 38 0.190 11.067 6.122 1.00 0.00 H new ATOM 0 HA ASN A 38 0.601 8.851 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.005 10.171 5.088 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -1.733 8.513 4.588 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.170 8.672 8.325 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -3.103 9.278 6.953 1.00 0.00 H new ATOM 599 N ALA A 39 -0.336 11.805 3.305 1.00 0.00 N ATOM 600 CA ALA A 39 -0.501 12.653 2.132 1.00 0.00 C ATOM 601 C ALA A 39 0.693 12.510 1.191 1.00 0.00 C ATOM 602 O ALA A 39 0.555 12.629 -0.028 1.00 0.00 O ATOM 603 CB ALA A 39 -0.678 14.105 2.551 1.00 0.00 C ATOM 0 H ALA A 39 -0.327 12.312 4.190 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.396 12.333 1.598 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.800 14.727 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.561 14.196 3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.201 14.433 3.106 1.00 0.00 H new ATOM 609 N GLN A 40 1.856 12.228 1.771 1.00 0.00 N ATOM 610 CA GLN A 40 3.078 12.033 1.003 1.00 0.00 C ATOM 611 C GLN A 40 2.922 10.853 0.048 1.00 0.00 C ATOM 612 O GLN A 40 3.170 10.987 -1.153 1.00 0.00 O ATOM 613 CB GLN A 40 4.266 11.837 1.957 1.00 0.00 C ATOM 614 CG GLN A 40 5.611 11.610 1.267 1.00 0.00 C ATOM 615 CD GLN A 40 5.883 10.166 0.855 1.00 0.00 C ATOM 616 OE1 GLN A 40 6.521 9.919 -0.171 1.00 0.00 O ATOM 617 NE2 GLN A 40 5.451 9.204 1.660 1.00 0.00 N ATOM 0 H GLN A 40 1.976 12.129 2.779 1.00 0.00 H new ATOM 0 HA GLN A 40 3.272 12.919 0.399 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.347 12.714 2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.057 10.985 2.605 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.660 12.241 0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.407 11.938 1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.926 9.441 2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.644 8.228 1.437 1.00 0.00 H new ATOM 626 N PHE A 41 2.499 9.702 0.580 1.00 0.00 N ATOM 627 CA PHE A 41 2.225 8.535 -0.255 1.00 0.00 C ATOM 628 C PHE A 41 1.207 8.911 -1.301 1.00 0.00 C ATOM 629 O PHE A 41 1.479 8.870 -2.492 1.00 0.00 O ATOM 630 CB PHE A 41 1.640 7.371 0.550 1.00 0.00 C ATOM 631 CG PHE A 41 2.460 6.932 1.715 1.00 0.00 C ATOM 632 CD1 PHE A 41 3.540 6.090 1.543 1.00 0.00 C ATOM 633 CD2 PHE A 41 2.126 7.345 2.985 1.00 0.00 C ATOM 634 CE1 PHE A 41 4.280 5.670 2.629 1.00 0.00 C ATOM 635 CE2 PHE A 41 2.860 6.934 4.078 1.00 0.00 C ATOM 636 CZ PHE A 41 3.940 6.094 3.900 1.00 0.00 C ATOM 0 H PHE A 41 2.341 9.557 1.577 1.00 0.00 H new ATOM 0 HA PHE A 41 3.172 8.221 -0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.652 7.658 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.502 6.521 -0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.808 5.757 0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.278 7.999 3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.124 5.011 2.486 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.591 7.268 5.069 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.519 5.768 4.752 1.00 0.00 H new ATOM 646 N LEU A 42 0.044 9.313 -0.810 1.00 0.00 N ATOM 647 CA LEU A 42 -1.105 9.636 -1.638 1.00 0.00 C ATOM 648 C LEU A 42 -0.736 10.444 -2.868 1.00 0.00 C ATOM 649 O LEU A 42 -0.952 10.004 -3.992 1.00 0.00 O ATOM 650 CB LEU A 42 -2.116 10.417 -0.813 1.00 0.00 C ATOM 651 CG LEU A 42 -3.296 9.603 -0.320 1.00 0.00 C ATOM 652 CD1 LEU A 42 -2.905 8.787 0.890 1.00 0.00 C ATOM 653 CD2 LEU A 42 -4.489 10.498 -0.019 1.00 0.00 C ATOM 0 H LEU A 42 -0.129 9.425 0.189 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.528 8.693 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.606 10.850 0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.490 11.247 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.593 8.915 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.763 8.208 1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.093 8.110 0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.576 9.453 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.321 9.889 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.217 11.220 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.784 11.027 -0.925 1.00 0.00 H new ATOM 665 N GLU A 43 -0.183 11.620 -2.644 1.00 0.00 N ATOM 666 CA GLU A 43 0.148 12.528 -3.732 1.00 0.00 C ATOM 667 C GLU A 43 1.223 11.943 -4.652 1.00 0.00 C ATOM 668 O GLU A 43 1.126 12.076 -5.871 1.00 0.00 O ATOM 669 CB GLU A 43 0.581 13.890 -3.191 1.00 0.00 C ATOM 670 CG GLU A 43 0.717 14.949 -4.272 1.00 0.00 C ATOM 671 CD GLU A 43 0.901 16.336 -3.703 1.00 0.00 C ATOM 672 OE1 GLU A 43 -0.113 16.997 -3.400 1.00 0.00 O ATOM 673 OE2 GLU A 43 2.057 16.770 -3.546 1.00 0.00 O ATOM 0 H GLU A 43 0.048 11.973 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.754 12.665 -4.328 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.145 14.227 -2.451 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.535 13.782 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.567 14.706 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.171 14.934 -4.905 1.00 0.00 H new ATOM 680 N SER A 44 2.232 11.282 -4.089 1.00 0.00 N ATOM 681 CA SER A 44 3.264 10.665 -4.907 1.00 0.00 C ATOM 682 C SER A 44 2.662 9.542 -5.742 1.00 0.00 C ATOM 683 O SER A 44 2.913 9.439 -6.940 1.00 0.00 O ATOM 684 CB SER A 44 4.386 10.129 -4.024 1.00 0.00 C ATOM 685 OG SER A 44 4.895 11.150 -3.185 1.00 0.00 O ATOM 0 H SER A 44 2.354 11.163 -3.083 1.00 0.00 H new ATOM 0 HA SER A 44 3.681 11.416 -5.578 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.014 9.304 -3.416 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.187 9.731 -4.647 1.00 0.00 H new ATOM 0 HG SER A 44 4.228 11.377 -2.504 1.00 0.00 H new ATOM 691 N ILE A 45 1.813 8.745 -5.107 1.00 0.00 N ATOM 692 CA ILE A 45 1.182 7.606 -5.762 1.00 0.00 C ATOM 693 C ILE A 45 0.133 8.106 -6.759 1.00 0.00 C ATOM 694 O ILE A 45 -0.206 7.431 -7.729 1.00 0.00 O ATOM 695 CB ILE A 45 0.545 6.654 -4.712 1.00 0.00 C ATOM 696 CG1 ILE A 45 1.608 6.171 -3.720 1.00 0.00 C ATOM 697 CG2 ILE A 45 -0.115 5.460 -5.373 1.00 0.00 C ATOM 698 CD1 ILE A 45 1.058 5.298 -2.610 1.00 0.00 C ATOM 0 H ILE A 45 1.544 8.868 -4.131 1.00 0.00 H new ATOM 0 HA ILE A 45 1.939 7.040 -6.304 1.00 0.00 H new ATOM 0 HB ILE A 45 -0.222 7.216 -4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.372 5.614 -4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 45 2.099 7.038 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.550 4.816 -4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.900 5.805 -6.047 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.629 4.900 -5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.870 4.996 -1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.316 5.858 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.592 4.412 -3.041 1.00 0.00 H new ATOM 710 N ARG A 46 -0.352 9.317 -6.508 1.00 0.00 N ATOM 711 CA ARG A 46 -1.271 10.007 -7.407 1.00 0.00 C ATOM 712 C ARG A 46 -0.560 10.386 -8.704 1.00 0.00 C ATOM 713 O ARG A 46 -1.065 10.136 -9.796 1.00 0.00 O ATOM 714 CB ARG A 46 -1.814 11.257 -6.704 1.00 0.00 C ATOM 715 CG ARG A 46 -2.679 12.159 -7.565 1.00 0.00 C ATOM 716 CD ARG A 46 -3.082 13.404 -6.790 1.00 0.00 C ATOM 717 NE ARG A 46 -3.832 14.358 -7.606 1.00 0.00 N ATOM 718 CZ ARG A 46 -4.319 15.511 -7.140 1.00 0.00 C ATOM 719 NH1 ARG A 46 -4.141 15.849 -5.872 1.00 0.00 N ATOM 720 NH2 ARG A 46 -4.987 16.327 -7.943 1.00 0.00 N ATOM 0 H ARG A 46 -0.118 9.851 -5.671 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.101 9.346 -7.659 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.395 10.943 -5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.971 11.838 -6.329 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.135 12.444 -8.466 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.570 11.620 -7.888 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.687 13.113 -5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.188 13.890 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.992 14.130 -8.587 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.630 15.227 -5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.515 16.731 -5.522 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.131 16.075 -8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.357 17.207 -7.583 1.00 0.00 H new ATOM 734 N ARG A 47 0.620 10.982 -8.571 1.00 0.00 N ATOM 735 CA ARG A 47 1.427 11.362 -9.729 1.00 0.00 C ATOM 736 C ARG A 47 1.954 10.117 -10.440 1.00 0.00 C ATOM 737 O ARG A 47 2.237 10.140 -11.639 1.00 0.00 O ATOM 738 CB ARG A 47 2.600 12.250 -9.296 1.00 0.00 C ATOM 739 CG ARG A 47 2.195 13.397 -8.383 1.00 0.00 C ATOM 740 CD ARG A 47 1.213 14.340 -9.054 1.00 0.00 C ATOM 741 NE ARG A 47 1.874 15.241 -9.995 1.00 0.00 N ATOM 742 CZ ARG A 47 1.261 15.853 -11.006 1.00 0.00 C ATOM 743 NH1 ARG A 47 -0.017 15.614 -11.260 1.00 0.00 N ATOM 744 NH2 ARG A 47 1.938 16.705 -11.763 1.00 0.00 N ATOM 0 H ARG A 47 1.041 11.214 -7.671 1.00 0.00 H new ATOM 0 HA ARG A 47 0.796 11.923 -10.418 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.340 11.635 -8.785 1.00 0.00 H new ATOM 0 HB3 ARG A 47 3.083 12.658 -10.184 1.00 0.00 H new ATOM 0 HG2 ARG A 47 1.748 12.996 -7.473 1.00 0.00 H new ATOM 0 HG3 ARG A 47 3.084 13.953 -8.083 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.455 13.760 -9.580 1.00 0.00 H new ATOM 0 HD3 ARG A 47 0.696 14.926 -8.294 1.00 0.00 H new ATOM 0 HE ARG A 47 2.872 15.413 -9.869 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.538 14.957 -10.679 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.480 16.087 -12.036 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.923 16.888 -11.569 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.474 17.177 -12.539 1.00 0.00 H new ATOM 758 N GLY A 48 2.075 9.031 -9.686 1.00 0.00 N ATOM 759 CA GLY A 48 2.585 7.792 -10.237 1.00 0.00 C ATOM 760 C GLY A 48 4.000 7.514 -9.778 1.00 0.00 C ATOM 761 O GLY A 48 4.649 6.584 -10.259 1.00 0.00 O ATOM 0 H GLY A 48 1.827 8.988 -8.698 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.937 6.968 -9.939 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.559 7.840 -11.326 1.00 0.00 H new ATOM 765 N GLU A 49 4.468 8.318 -8.835 1.00 0.00 N ATOM 766 CA GLU A 49 5.817 8.197 -8.312 1.00 0.00 C ATOM 767 C GLU A 49 5.870 7.195 -7.171 1.00 0.00 C ATOM 768 O GLU A 49 4.837 6.773 -6.646 1.00 0.00 O ATOM 769 CB GLU A 49 6.312 9.552 -7.825 1.00 0.00 C ATOM 770 CG GLU A 49 6.484 10.569 -8.938 1.00 0.00 C ATOM 771 CD GLU A 49 7.017 11.892 -8.437 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.108 11.909 -7.828 1.00 0.00 O ATOM 773 OE2 GLU A 49 6.359 12.925 -8.670 1.00 0.00 O ATOM 0 H GLU A 49 3.924 9.070 -8.413 1.00 0.00 H new ATOM 0 HA GLU A 49 6.461 7.842 -9.116 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.609 9.944 -7.091 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.266 9.419 -7.314 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.164 10.168 -9.690 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.525 10.730 -9.430 1.00 0.00 H new ATOM 780 N VAL A 50 7.082 6.836 -6.786 1.00 0.00 N ATOM 781 CA VAL A 50 7.294 5.859 -5.738 1.00 0.00 C ATOM 782 C VAL A 50 7.538 6.548 -4.403 1.00 0.00 C ATOM 783 O VAL A 50 8.427 7.393 -4.285 1.00 0.00 O ATOM 784 CB VAL A 50 8.494 4.947 -6.056 1.00 0.00 C ATOM 785 CG1 VAL A 50 8.683 3.924 -4.951 1.00 0.00 C ATOM 786 CG2 VAL A 50 8.308 4.261 -7.402 1.00 0.00 C ATOM 0 H VAL A 50 7.940 7.212 -7.189 1.00 0.00 H new ATOM 0 HA VAL A 50 6.392 5.250 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 50 9.392 5.563 -6.114 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.534 3.286 -5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.866 4.438 -4.007 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.785 3.313 -4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 50 9.167 3.622 -7.606 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.402 3.655 -7.380 1.00 0.00 H new ATOM 0 HG23 VAL A 50 8.221 5.014 -8.185 1.00 0.00 H new ATOM 796 N PRO A 51 6.743 6.197 -3.381 1.00 0.00 N ATOM 797 CA PRO A 51 6.923 6.716 -2.023 1.00 0.00 C ATOM 798 C PRO A 51 8.293 6.345 -1.451 1.00 0.00 C ATOM 799 O PRO A 51 8.783 5.225 -1.641 1.00 0.00 O ATOM 800 CB PRO A 51 5.806 6.043 -1.221 1.00 0.00 C ATOM 801 CG PRO A 51 4.820 5.579 -2.228 1.00 0.00 C ATOM 802 CD PRO A 51 5.601 5.271 -3.473 1.00 0.00 C ATOM 0 HA PRO A 51 6.878 7.805 -1.992 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.191 5.208 -0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.351 6.742 -0.519 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.289 4.695 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.070 6.346 -2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.925 4.231 -3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.011 5.444 -4.373 1.00 0.00 H new ATOM 810 N ALA A 52 8.893 7.285 -0.731 1.00 0.00 N ATOM 811 CA ALA A 52 10.269 7.148 -0.276 1.00 0.00 C ATOM 812 C ALA A 52 10.398 6.094 0.812 1.00 0.00 C ATOM 813 O ALA A 52 11.473 5.561 1.032 1.00 0.00 O ATOM 814 CB ALA A 52 10.800 8.487 0.216 1.00 0.00 C ATOM 0 H ALA A 52 8.443 8.156 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 52 10.867 6.820 -1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.830 8.368 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.765 9.213 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.186 8.840 1.044 1.00 0.00 H new ATOM 820 N GLU A 53 9.299 5.794 1.481 1.00 0.00 N ATOM 821 CA GLU A 53 9.281 4.798 2.545 1.00 0.00 C ATOM 822 C GLU A 53 9.719 3.437 2.016 1.00 0.00 C ATOM 823 O GLU A 53 10.427 2.688 2.690 1.00 0.00 O ATOM 824 CB GLU A 53 7.869 4.681 3.136 1.00 0.00 C ATOM 825 CG GLU A 53 7.387 5.912 3.899 1.00 0.00 C ATOM 826 CD GLU A 53 7.473 7.192 3.095 1.00 0.00 C ATOM 827 OE1 GLU A 53 7.089 7.173 1.903 1.00 0.00 O ATOM 828 OE2 GLU A 53 7.947 8.210 3.644 1.00 0.00 O ATOM 0 H GLU A 53 8.394 6.231 1.305 1.00 0.00 H new ATOM 0 HA GLU A 53 9.976 5.118 3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.168 4.476 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.842 3.822 3.807 1.00 0.00 H new ATOM 0 HG2 GLU A 53 6.354 5.756 4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.980 6.022 4.807 1.00 0.00 H new ATOM 835 N LEU A 54 9.284 3.129 0.802 1.00 0.00 N ATOM 836 CA LEU A 54 9.558 1.840 0.187 1.00 0.00 C ATOM 837 C LEU A 54 10.876 1.904 -0.568 1.00 0.00 C ATOM 838 O LEU A 54 11.627 0.930 -0.641 1.00 0.00 O ATOM 839 CB LEU A 54 8.418 1.412 -0.755 1.00 0.00 C ATOM 840 CG LEU A 54 7.324 2.447 -1.023 1.00 0.00 C ATOM 841 CD1 LEU A 54 6.503 2.007 -2.219 1.00 0.00 C ATOM 842 CD2 LEU A 54 6.425 2.615 0.197 1.00 0.00 C ATOM 0 H LEU A 54 8.735 3.762 0.220 1.00 0.00 H new ATOM 0 HA LEU A 54 9.629 1.091 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.856 1.124 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.949 0.521 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 54 7.791 3.409 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.722 2.742 -2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.149 1.924 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.047 1.039 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.655 3.356 -0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.954 1.661 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.022 2.948 1.046 1.00 0.00 H new ATOM 854 N ARG A 55 11.142 3.071 -1.135 1.00 0.00 N ATOM 855 CA ARG A 55 12.363 3.298 -1.882 1.00 0.00 C ATOM 856 C ARG A 55 13.552 3.388 -0.918 1.00 0.00 C ATOM 857 O ARG A 55 14.681 3.083 -1.281 1.00 0.00 O ATOM 858 CB ARG A 55 12.201 4.554 -2.750 1.00 0.00 C ATOM 859 CG ARG A 55 13.246 4.700 -3.845 1.00 0.00 C ATOM 860 CD ARG A 55 14.544 5.221 -3.277 1.00 0.00 C ATOM 861 NE ARG A 55 14.429 6.622 -2.882 1.00 0.00 N ATOM 862 CZ ARG A 55 15.421 7.349 -2.375 1.00 0.00 C ATOM 863 NH1 ARG A 55 16.632 6.822 -2.226 1.00 0.00 N ATOM 864 NH2 ARG A 55 15.203 8.612 -2.034 1.00 0.00 N ATOM 0 H ARG A 55 10.521 3.879 -1.089 1.00 0.00 H new ATOM 0 HA ARG A 55 12.563 2.463 -2.553 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.212 4.539 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.241 5.433 -2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.414 3.736 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.881 5.380 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 55 14.832 4.621 -2.414 1.00 0.00 H new ATOM 0 HD3 ARG A 55 15.336 5.114 -4.018 1.00 0.00 H new ATOM 0 HE ARG A 55 13.524 7.076 -3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 55 16.805 5.855 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 55 17.389 7.384 -1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.278 9.022 -2.161 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.961 9.173 -1.645 1.00 0.00 H new ATOM 980 N VAL A 63 11.084 -1.467 -6.713 1.00 0.00 N ATOM 981 CA VAL A 63 10.318 -0.945 -5.602 1.00 0.00 C ATOM 982 C VAL A 63 8.896 -0.638 -6.068 1.00 0.00 C ATOM 983 O VAL A 63 8.662 0.334 -6.792 1.00 0.00 O ATOM 984 CB VAL A 63 10.993 0.322 -5.009 1.00 0.00 C ATOM 985 CG1 VAL A 63 11.373 1.315 -6.101 1.00 0.00 C ATOM 986 CG2 VAL A 63 10.093 0.983 -3.976 1.00 0.00 C ATOM 0 HA VAL A 63 10.280 -1.695 -4.812 1.00 0.00 H new ATOM 0 HB VAL A 63 11.910 0.003 -4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 63 11.843 2.189 -5.650 1.00 0.00 H new ATOM 0 HG12 VAL A 63 12.071 0.845 -6.794 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.477 1.622 -6.641 1.00 0.00 H new ATOM 0 HG21 VAL A 63 10.588 1.868 -3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.153 1.274 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 63 9.892 0.282 -3.166 1.00 0.00 H new ATOM 996 N ASN A 64 7.952 -1.488 -5.699 1.00 0.00 N ATOM 997 CA ASN A 64 6.596 -1.342 -6.180 1.00 0.00 C ATOM 998 C ASN A 64 5.574 -1.648 -5.095 1.00 0.00 C ATOM 999 O ASN A 64 5.896 -2.238 -4.066 1.00 0.00 O ATOM 1000 CB ASN A 64 6.392 -2.284 -7.352 1.00 0.00 C ATOM 1001 CG ASN A 64 5.191 -1.918 -8.208 1.00 0.00 C ATOM 1002 OD1 ASN A 64 4.559 -2.786 -8.808 1.00 0.00 O ATOM 1003 ND2 ASN A 64 4.860 -0.632 -8.271 1.00 0.00 N ATOM 0 H ASN A 64 8.102 -2.279 -5.073 1.00 0.00 H new ATOM 0 HA ASN A 64 6.448 -0.306 -6.487 1.00 0.00 H new ATOM 0 HB2 ASN A 64 7.288 -2.281 -7.973 1.00 0.00 H new ATOM 0 HB3 ASN A 64 6.267 -3.300 -6.977 1.00 0.00 H new ATOM 0 HD21 ASN A 64 4.059 -0.338 -8.830 1.00 0.00 H new ATOM 0 HD22 ASN A 64 5.407 0.061 -7.760 1.00 0.00 H new ATOM 1010 N LEU A 65 4.342 -1.237 -5.341 1.00 0.00 N ATOM 1011 CA LEU A 65 3.244 -1.504 -4.441 1.00 0.00 C ATOM 1012 C LEU A 65 2.068 -2.077 -5.221 1.00 0.00 C ATOM 1013 O LEU A 65 2.007 -1.954 -6.445 1.00 0.00 O ATOM 1014 CB LEU A 65 2.811 -0.213 -3.747 1.00 0.00 C ATOM 1015 CG LEU A 65 1.921 0.694 -4.585 1.00 0.00 C ATOM 1016 CD1 LEU A 65 0.944 1.453 -3.702 1.00 0.00 C ATOM 1017 CD2 LEU A 65 2.777 1.666 -5.366 1.00 0.00 C ATOM 0 H LEU A 65 4.079 -0.708 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 65 3.570 -2.224 -3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.282 -0.470 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 65 3.702 0.343 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 65 1.348 0.078 -5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.318 2.095 -4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.316 0.745 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 65 1.497 2.064 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.137 2.314 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 65 3.362 2.272 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.449 1.113 -6.022 1.00 0.00 H new ATOM 1029 N ASP A 66 1.145 -2.696 -4.512 1.00 0.00 N ATOM 1030 CA ASP A 66 -0.097 -3.154 -5.112 1.00 0.00 C ATOM 1031 C ASP A 66 -1.263 -2.627 -4.307 1.00 0.00 C ATOM 1032 O ASP A 66 -1.160 -2.489 -3.091 1.00 0.00 O ATOM 1033 CB ASP A 66 -0.162 -4.684 -5.188 1.00 0.00 C ATOM 1034 CG ASP A 66 0.641 -5.248 -6.339 1.00 0.00 C ATOM 1035 OD1 ASP A 66 0.091 -5.354 -7.457 1.00 0.00 O ATOM 1036 OD2 ASP A 66 1.824 -5.594 -6.135 1.00 0.00 O ATOM 0 H ASP A 66 1.230 -2.895 -3.515 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.144 -2.773 -6.132 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.206 -5.106 -4.253 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -1.202 -4.994 -5.290 1.00 0.00 H new ATOM 1041 N MET A 67 -2.365 -2.329 -4.979 1.00 0.00 N ATOM 1042 CA MET A 67 -3.504 -1.704 -4.320 1.00 0.00 C ATOM 1043 C MET A 67 -4.699 -2.646 -4.250 1.00 0.00 C ATOM 1044 O MET A 67 -5.173 -3.151 -5.269 1.00 0.00 O ATOM 1045 CB MET A 67 -3.898 -0.414 -5.044 1.00 0.00 C ATOM 1046 CG MET A 67 -2.793 0.630 -5.065 1.00 0.00 C ATOM 1047 SD MET A 67 -3.296 2.172 -5.855 1.00 0.00 S ATOM 1048 CE MET A 67 -4.602 2.716 -4.754 1.00 0.00 C ATOM 0 H MET A 67 -2.495 -2.508 -5.975 1.00 0.00 H new ATOM 0 HA MET A 67 -3.202 -1.466 -3.300 1.00 0.00 H new ATOM 0 HB2 MET A 67 -4.180 -0.654 -6.069 1.00 0.00 H new ATOM 0 HB3 MET A 67 -4.779 0.010 -4.561 1.00 0.00 H new ATOM 0 HG2 MET A 67 -2.478 0.838 -4.043 1.00 0.00 H new ATOM 0 HG3 MET A 67 -1.928 0.225 -5.589 1.00 0.00 H new ATOM 0 HE1 MET A 67 -4.513 3.789 -4.587 1.00 0.00 H new ATOM 0 HE2 MET A 67 -5.571 2.497 -5.203 1.00 0.00 H new ATOM 0 HE3 MET A 67 -4.517 2.192 -3.802 1.00 0.00 H new ATOM 1058 N GLU A 68 -5.166 -2.883 -3.035 1.00 0.00 N ATOM 1059 CA GLU A 68 -6.362 -3.677 -2.797 1.00 0.00 C ATOM 1060 C GLU A 68 -7.499 -2.780 -2.340 1.00 0.00 C ATOM 1061 O GLU A 68 -7.262 -1.677 -1.865 1.00 0.00 O ATOM 1062 CB GLU A 68 -6.115 -4.705 -1.700 1.00 0.00 C ATOM 1063 CG GLU A 68 -5.107 -5.780 -2.035 1.00 0.00 C ATOM 1064 CD GLU A 68 -4.902 -6.712 -0.864 1.00 0.00 C ATOM 1065 OE1 GLU A 68 -5.904 -7.255 -0.351 1.00 0.00 O ATOM 1066 OE2 GLU A 68 -3.755 -6.864 -0.406 1.00 0.00 O ATOM 0 H GLU A 68 -4.727 -2.530 -2.185 1.00 0.00 H new ATOM 0 HA GLU A 68 -6.618 -4.179 -3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.779 -4.182 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -7.063 -5.183 -1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.449 -6.347 -2.901 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.157 -5.321 -2.310 1.00 0.00 H new ATOM 1073 N ASP A 69 -8.723 -3.265 -2.453 1.00 0.00 N ATOM 1074 CA ASP A 69 -9.877 -2.556 -1.914 1.00 0.00 C ATOM 1075 C ASP A 69 -10.463 -3.339 -0.746 1.00 0.00 C ATOM 1076 O ASP A 69 -10.832 -4.505 -0.889 1.00 0.00 O ATOM 1077 CB ASP A 69 -10.948 -2.357 -2.989 1.00 0.00 C ATOM 1078 CG ASP A 69 -12.089 -1.451 -2.540 1.00 0.00 C ATOM 1079 OD1 ASP A 69 -12.693 -1.704 -1.471 1.00 0.00 O ATOM 1080 OD2 ASP A 69 -12.406 -0.495 -3.275 1.00 0.00 O ATOM 0 H ASP A 69 -8.947 -4.147 -2.913 1.00 0.00 H new ATOM 0 HA ASP A 69 -9.547 -1.576 -1.570 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -10.485 -1.933 -3.880 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -11.354 -3.328 -3.272 1.00 0.00 H new ATOM 1085 N HIS A 70 -10.510 -2.707 0.411 1.00 0.00 N ATOM 1086 CA HIS A 70 -11.122 -3.292 1.596 1.00 0.00 C ATOM 1087 C HIS A 70 -11.795 -2.187 2.398 1.00 0.00 C ATOM 1088 O HIS A 70 -11.721 -2.155 3.626 1.00 0.00 O ATOM 1089 CB HIS A 70 -10.086 -4.015 2.470 1.00 0.00 C ATOM 1090 CG HIS A 70 -9.457 -5.226 1.845 1.00 0.00 C ATOM 1091 ND1 HIS A 70 -9.980 -6.503 1.953 1.00 0.00 N ATOM 1092 CD2 HIS A 70 -8.320 -5.352 1.119 1.00 0.00 C ATOM 1093 CE1 HIS A 70 -9.188 -7.353 1.326 1.00 0.00 C ATOM 1094 NE2 HIS A 70 -8.177 -6.680 0.810 1.00 0.00 N ATOM 0 H HIS A 70 -10.126 -1.774 0.559 1.00 0.00 H new ATOM 0 HA HIS A 70 -11.857 -4.032 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -9.297 -3.309 2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -10.566 -4.314 3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -7.650 -4.554 0.836 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -9.342 -8.419 1.248 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -7.412 -7.083 0.268 1.00 0.00 H new ATOM 1103 N ARG A 71 -12.441 -1.270 1.689 1.00 0.00 N ATOM 1104 CA ARG A 71 -13.077 -0.117 2.316 1.00 0.00 C ATOM 1105 C ARG A 71 -14.202 -0.553 3.243 1.00 0.00 C ATOM 1106 O ARG A 71 -14.226 -0.200 4.420 1.00 0.00 O ATOM 1107 CB ARG A 71 -13.617 0.835 1.251 1.00 0.00 C ATOM 1108 CG ARG A 71 -12.540 1.374 0.330 1.00 0.00 C ATOM 1109 CD ARG A 71 -13.133 2.163 -0.825 1.00 0.00 C ATOM 1110 NE ARG A 71 -13.899 3.323 -0.370 1.00 0.00 N ATOM 1111 CZ ARG A 71 -14.835 3.930 -1.100 1.00 0.00 C ATOM 1112 NH1 ARG A 71 -15.153 3.466 -2.304 1.00 0.00 N ATOM 1113 NH2 ARG A 71 -15.461 4.997 -0.620 1.00 0.00 N ATOM 0 H ARG A 71 -12.539 -1.302 0.674 1.00 0.00 H new ATOM 0 HA ARG A 71 -12.325 0.403 2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -14.368 0.316 0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -14.119 1.670 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -11.862 2.012 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -11.947 0.547 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -12.331 2.496 -1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -13.779 1.512 -1.413 1.00 0.00 H new ATOM 0 HE ARG A 71 -13.705 3.690 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -14.680 2.641 -2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -15.870 3.934 -2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -15.226 5.352 0.307 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -16.177 5.462 -1.178 1.00 0.00 H new ATOM 1127 N ASP A 72 -15.106 -1.363 2.708 1.00 0.00 N ATOM 1128 CA ASP A 72 -16.249 -1.867 3.468 1.00 0.00 C ATOM 1129 C ASP A 72 -15.818 -3.078 4.302 1.00 0.00 C ATOM 1130 O ASP A 72 -16.633 -3.862 4.786 1.00 0.00 O ATOM 1131 CB ASP A 72 -17.379 -2.242 2.496 1.00 0.00 C ATOM 1132 CG ASP A 72 -18.708 -2.524 3.175 1.00 0.00 C ATOM 1133 OD1 ASP A 72 -19.396 -1.557 3.570 1.00 0.00 O ATOM 1134 OD2 ASP A 72 -19.094 -3.710 3.273 1.00 0.00 O ATOM 0 H ASP A 72 -15.071 -1.689 1.742 1.00 0.00 H new ATOM 0 HA ASP A 72 -16.615 -1.097 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -17.513 -1.431 1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -17.079 -3.122 1.928 1.00 0.00 H new ATOM 1139 N GLU A 73 -14.511 -3.215 4.452 1.00 0.00 N ATOM 1140 CA GLU A 73 -13.911 -4.327 5.169 1.00 0.00 C ATOM 1141 C GLU A 73 -13.305 -3.864 6.487 1.00 0.00 C ATOM 1142 O GLU A 73 -13.220 -4.630 7.453 1.00 0.00 O ATOM 1143 CB GLU A 73 -12.821 -4.944 4.297 1.00 0.00 C ATOM 1144 CG GLU A 73 -13.348 -5.828 3.187 1.00 0.00 C ATOM 1145 CD GLU A 73 -13.156 -7.287 3.505 1.00 0.00 C ATOM 1146 OE1 GLU A 73 -14.016 -7.867 4.196 1.00 0.00 O ATOM 1147 OE2 GLU A 73 -12.122 -7.848 3.091 1.00 0.00 O ATOM 0 H GLU A 73 -13.832 -2.553 4.077 1.00 0.00 H new ATOM 0 HA GLU A 73 -14.684 -5.063 5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -12.225 -4.144 3.858 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -12.153 -5.530 4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -14.407 -5.625 3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -12.837 -5.587 2.255 1.00 0.00 H new ATOM 1154 N ASP A 74 -12.894 -2.596 6.499 1.00 0.00 N ATOM 1155 CA ASP A 74 -12.150 -1.994 7.609 1.00 0.00 C ATOM 1156 C ASP A 74 -10.792 -2.678 7.775 1.00 0.00 C ATOM 1157 O ASP A 74 -10.497 -3.643 7.078 1.00 0.00 O ATOM 1158 CB ASP A 74 -12.928 -2.045 8.924 1.00 0.00 C ATOM 1159 CG ASP A 74 -12.758 -0.775 9.732 1.00 0.00 C ATOM 1160 OD1 ASP A 74 -11.621 -0.480 10.159 1.00 0.00 O ATOM 1161 OD2 ASP A 74 -13.757 -0.053 9.922 1.00 0.00 O ATOM 0 H ASP A 74 -13.070 -1.949 5.730 1.00 0.00 H new ATOM 0 HA ASP A 74 -11.998 -0.944 7.360 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -13.986 -2.202 8.714 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -12.590 -2.898 9.513 1.00 0.00 H new ATOM 1166 N PHE A 75 -9.993 -2.203 8.719 1.00 0.00 N ATOM 1167 CA PHE A 75 -8.585 -2.602 8.818 1.00 0.00 C ATOM 1168 C PHE A 75 -8.414 -4.089 9.115 1.00 0.00 C ATOM 1169 O PHE A 75 -8.825 -4.587 10.163 1.00 0.00 O ATOM 1170 CB PHE A 75 -7.873 -1.766 9.881 1.00 0.00 C ATOM 1171 CG PHE A 75 -6.392 -2.033 10.030 1.00 0.00 C ATOM 1172 CD1 PHE A 75 -5.554 -2.150 8.920 1.00 0.00 C ATOM 1173 CD2 PHE A 75 -5.831 -2.130 11.294 1.00 0.00 C ATOM 1174 CE1 PHE A 75 -4.200 -2.355 9.083 1.00 0.00 C ATOM 1175 CE2 PHE A 75 -4.473 -2.332 11.455 1.00 0.00 C ATOM 1176 CZ PHE A 75 -3.660 -2.442 10.350 1.00 0.00 C ATOM 0 H PHE A 75 -10.291 -1.538 9.433 1.00 0.00 H new ATOM 0 HA PHE A 75 -8.133 -2.418 7.844 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -8.013 -0.711 9.644 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -8.356 -1.943 10.842 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.969 -2.079 7.926 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -6.464 -2.047 12.165 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -3.561 -2.448 8.217 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -4.051 -2.403 12.446 1.00 0.00 H new ATOM 0 HZ PHE A 75 -2.598 -2.597 10.475 1.00 0.00 H new ATOM 1186 N VAL A 76 -7.811 -4.773 8.154 1.00 0.00 N ATOM 1187 CA VAL A 76 -7.427 -6.172 8.274 1.00 0.00 C ATOM 1188 C VAL A 76 -6.197 -6.441 7.414 1.00 0.00 C ATOM 1189 O VAL A 76 -6.205 -7.315 6.547 1.00 0.00 O ATOM 1190 CB VAL A 76 -8.549 -7.143 7.839 1.00 0.00 C ATOM 1191 CG1 VAL A 76 -9.564 -7.350 8.953 1.00 0.00 C ATOM 1192 CG2 VAL A 76 -9.241 -6.650 6.574 1.00 0.00 C ATOM 0 H VAL A 76 -7.570 -4.363 7.251 1.00 0.00 H new ATOM 0 HA VAL A 76 -7.219 -6.350 9.329 1.00 0.00 H new ATOM 0 HB VAL A 76 -8.083 -8.104 7.623 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -10.340 -8.038 8.615 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.065 -7.767 9.827 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.016 -6.394 9.216 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -10.025 -7.352 6.291 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.681 -5.670 6.758 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -8.513 -6.575 5.767 1.00 0.00 H new