USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 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 33 CYS SG : rot 141:sc= 1.16 USER MOD Set 1.2: A 38 CYS SG : rot 140:sc= -0.439 USER MOD Set 1.3: A 66 CYS SG : rot -132:sc= -0.226 USER MOD Set 1.4: A 69 CYS SG : rot 148:sc= 1.41 USER MOD Set 2.1: A 19 CYS SG : rot -100:sc= 0.544 USER MOD Set 2.2: A 21 CYS SG : rot -80:sc= 0.335 USER MOD Set 2.3: A 27 THR OG1 : rot 93:sc= 0.278 USER MOD Set 2.4: A 43 HIS : no HD1:sc= -6! C(o=-6.2!,f=-9.4!) USER MOD Set 2.5: A 46 CYS SG : rot -149:sc= -1.37 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.26! K(o=-6.3!,f=-2.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 82:sc= 1.02 USER MOD Single : A 30 MET CE :methyl -129:sc= -1.13 (180deg=-3.14!) USER MOD Single : A 32 GLN : amide:sc= -0.0707 X(o=-0.071,f=-0.056) USER MOD Single : A 39 HIS : no HD1:sc= -0.673 X(o=-0.67,f=-0.67) USER MOD Single : A 42 GLN : amide:sc= -1.21 K(o=-1.2,f=-2.6!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 2:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.165 6.308 4.615 1.00 0.00 N ATOM 193 CA LYS A 16 0.259 5.696 5.935 1.00 0.00 C ATOM 194 C LYS A 16 1.684 5.235 6.222 1.00 0.00 C ATOM 195 O LYS A 16 2.248 5.546 7.271 1.00 0.00 O ATOM 196 CB LYS A 16 -0.703 4.510 6.039 1.00 0.00 C ATOM 197 CG LYS A 16 -0.567 3.729 7.335 1.00 0.00 C ATOM 198 CD LYS A 16 -1.399 4.347 8.448 1.00 0.00 C ATOM 199 CE LYS A 16 -1.017 3.783 9.808 1.00 0.00 C ATOM 200 NZ LYS A 16 0.235 4.396 10.331 1.00 0.00 N ATOM 0 HA LYS A 16 -0.017 6.446 6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.726 4.874 5.950 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.529 3.837 5.199 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.881 2.698 7.174 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.480 3.700 7.635 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.261 5.428 8.449 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.456 4.161 8.260 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.829 3.957 10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.888 2.703 9.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.461 3.985 11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.016 4.209 9.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.104 5.423 10.430 1.00 0.00 H new ATOM 214 N VAL A 17 2.262 4.494 5.282 1.00 0.00 N ATOM 215 CA VAL A 17 3.623 3.993 5.433 1.00 0.00 C ATOM 216 C VAL A 17 3.691 2.896 6.490 1.00 0.00 C ATOM 217 O VAL A 17 4.509 2.954 7.408 1.00 0.00 O ATOM 218 CB VAL A 17 4.597 5.122 5.818 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.037 4.681 5.603 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.292 6.382 5.023 1.00 0.00 C ATOM 0 H VAL A 17 1.809 4.227 4.408 1.00 0.00 H new ATOM 0 HA VAL A 17 3.918 3.582 4.467 1.00 0.00 H new ATOM 0 HB VAL A 17 4.466 5.347 6.876 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.711 5.492 5.880 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.246 3.808 6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.187 4.427 4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.990 7.170 5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.394 6.174 3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.273 6.707 5.233 1.00 0.00 H new ATOM 230 N ARG A 18 2.825 1.897 6.354 1.00 0.00 N ATOM 231 CA ARG A 18 2.786 0.786 7.298 1.00 0.00 C ATOM 232 C ARG A 18 3.763 -0.311 6.886 1.00 0.00 C ATOM 233 O ARG A 18 3.468 -1.500 7.016 1.00 0.00 O ATOM 234 CB ARG A 18 1.369 0.216 7.388 1.00 0.00 C ATOM 235 CG ARG A 18 0.539 0.822 8.508 1.00 0.00 C ATOM 236 CD ARG A 18 1.093 0.453 9.875 1.00 0.00 C ATOM 237 NE ARG A 18 1.136 -0.992 10.076 1.00 0.00 N ATOM 238 CZ ARG A 18 1.094 -1.569 11.272 1.00 0.00 C ATOM 239 NH1 ARG A 18 1.008 -0.827 12.368 1.00 0.00 N ATOM 240 NH2 ARG A 18 1.137 -2.892 11.374 1.00 0.00 N ATOM 0 H ARG A 18 2.141 1.834 5.600 1.00 0.00 H new ATOM 0 HA ARG A 18 3.082 1.162 8.277 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.859 0.381 6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.429 -0.862 7.534 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.521 1.907 8.403 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.491 0.476 8.427 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.097 0.864 9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.478 0.909 10.651 1.00 0.00 H new ATOM 0 HE ARG A 18 1.202 -1.592 9.253 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.974 0.190 12.294 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.976 -1.273 13.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.202 -3.466 10.534 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.105 -3.334 12.293 1.00 0.00 H new ATOM 254 N CYS A 19 4.926 0.095 6.389 1.00 0.00 N ATOM 255 CA CYS A 19 5.946 -0.853 5.957 1.00 0.00 C ATOM 256 C CYS A 19 6.203 -1.903 7.033 1.00 0.00 C ATOM 257 O CYS A 19 5.576 -1.889 8.093 1.00 0.00 O ATOM 258 CB CYS A 19 7.246 -0.118 5.625 1.00 0.00 C ATOM 259 SG CYS A 19 8.242 -0.918 4.326 1.00 0.00 S ATOM 0 H CYS A 19 5.186 1.075 6.275 1.00 0.00 H new ATOM 0 HA CYS A 19 5.582 -1.357 5.062 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.006 0.898 5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.847 -0.038 6.531 1.00 0.00 H new ATOM 0 HG CYS A 19 9.205 -1.597 4.874 1.00 0.00 H new ATOM 264 N VAL A 20 7.131 -2.814 6.754 1.00 0.00 N ATOM 265 CA VAL A 20 7.472 -3.871 7.698 1.00 0.00 C ATOM 266 C VAL A 20 8.724 -3.515 8.493 1.00 0.00 C ATOM 267 O VAL A 20 8.847 -3.864 9.667 1.00 0.00 O ATOM 268 CB VAL A 20 7.699 -5.214 6.978 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.395 -5.734 6.393 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.758 -5.066 5.896 1.00 0.00 C ATOM 0 H VAL A 20 7.659 -2.841 5.882 1.00 0.00 H new ATOM 0 HA VAL A 20 6.628 -3.971 8.380 1.00 0.00 H new ATOM 0 HB VAL A 20 8.057 -5.941 7.707 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.575 -6.683 5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.670 -5.881 7.194 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.004 -5.011 5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.906 -6.024 5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.432 -4.324 5.167 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.696 -4.743 6.347 1.00 0.00 H new ATOM 280 N CYS A 21 9.651 -2.818 7.845 1.00 0.00 N ATOM 281 CA CYS A 21 10.894 -2.414 8.490 1.00 0.00 C ATOM 282 C CYS A 21 10.615 -1.693 9.806 1.00 0.00 C ATOM 283 O CYS A 21 11.443 -1.696 10.715 1.00 0.00 O ATOM 284 CB CYS A 21 11.703 -1.506 7.561 1.00 0.00 C ATOM 285 SG CYS A 21 10.872 0.059 7.140 1.00 0.00 S ATOM 0 H CYS A 21 9.565 -2.521 6.873 1.00 0.00 H new ATOM 0 HA CYS A 21 11.472 -3.313 8.704 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.659 -1.281 8.033 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.921 -2.048 6.641 1.00 0.00 H new ATOM 0 HG CYS A 21 9.998 -0.153 6.201 1.00 0.00 H new ATOM 290 N GLY A 22 9.440 -1.076 9.899 1.00 0.00 N ATOM 291 CA GLY A 22 9.072 -0.360 11.106 1.00 0.00 C ATOM 292 C GLY A 22 9.099 1.144 10.919 1.00 0.00 C ATOM 293 O GLY A 22 8.373 1.873 11.593 1.00 0.00 O ATOM 0 H GLY A 22 8.737 -1.060 9.160 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.073 -0.667 11.416 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.754 -0.635 11.910 1.00 0.00 H new ATOM 297 N ASN A 23 9.941 1.610 10.002 1.00 0.00 N ATOM 298 CA ASN A 23 10.062 3.037 9.731 1.00 0.00 C ATOM 299 C ASN A 23 8.835 3.555 8.986 1.00 0.00 C ATOM 300 O ASN A 23 8.231 2.837 8.189 1.00 0.00 O ATOM 301 CB ASN A 23 11.324 3.317 8.913 1.00 0.00 C ATOM 302 CG ASN A 23 11.907 4.687 9.200 1.00 0.00 C ATOM 303 OD1 ASN A 23 13.024 4.805 9.706 1.00 0.00 O ATOM 304 ND2 ASN A 23 11.152 5.731 8.879 1.00 0.00 N ATOM 0 H ASN A 23 10.549 1.020 9.434 1.00 0.00 H new ATOM 0 HA ASN A 23 10.133 3.558 10.686 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.072 2.554 9.131 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.090 3.240 7.851 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.491 6.678 9.050 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.233 5.586 8.462 1.00 0.00 H new ATOM 311 N SER A 24 8.472 4.806 9.252 1.00 0.00 N ATOM 312 CA SER A 24 7.315 5.419 8.610 1.00 0.00 C ATOM 313 C SER A 24 7.737 6.607 7.750 1.00 0.00 C ATOM 314 O SER A 24 7.111 7.667 7.784 1.00 0.00 O ATOM 315 CB SER A 24 6.302 5.873 9.663 1.00 0.00 C ATOM 316 OG SER A 24 5.881 4.784 10.467 1.00 0.00 O ATOM 0 H SER A 24 8.962 5.415 9.907 1.00 0.00 H new ATOM 0 HA SER A 24 6.850 4.673 7.966 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.747 6.643 10.293 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.439 6.322 9.172 1.00 0.00 H new ATOM 0 HG SER A 24 5.235 5.100 11.133 1.00 0.00 H new ATOM 322 N LEU A 25 8.803 6.421 6.979 1.00 0.00 N ATOM 323 CA LEU A 25 9.311 7.476 6.109 1.00 0.00 C ATOM 324 C LEU A 25 8.955 7.198 4.652 1.00 0.00 C ATOM 325 O LEU A 25 8.620 6.071 4.289 1.00 0.00 O ATOM 326 CB LEU A 25 10.828 7.602 6.259 1.00 0.00 C ATOM 327 CG LEU A 25 11.655 6.427 5.736 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.853 6.541 4.233 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.997 6.360 6.449 1.00 0.00 C ATOM 0 H LEU A 25 9.332 5.550 6.939 1.00 0.00 H new ATOM 0 HA LEU A 25 8.843 8.415 6.406 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.150 8.506 5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.058 7.740 7.315 1.00 0.00 H new ATOM 0 HG LEU A 25 11.111 5.505 5.941 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.444 5.696 3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.882 6.539 3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.375 7.470 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.572 5.518 6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.548 7.285 6.276 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.834 6.229 7.519 1.00 0.00 H new ATOM 341 N GLU A 26 9.031 8.234 3.822 1.00 0.00 N ATOM 342 CA GLU A 26 8.717 8.100 2.404 1.00 0.00 C ATOM 343 C GLU A 26 9.990 7.941 1.578 1.00 0.00 C ATOM 344 O GLU A 26 11.021 8.542 1.881 1.00 0.00 O ATOM 345 CB GLU A 26 7.929 9.317 1.916 1.00 0.00 C ATOM 346 CG GLU A 26 6.473 9.314 2.352 1.00 0.00 C ATOM 347 CD GLU A 26 5.570 8.598 1.366 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.713 8.836 0.149 1.00 0.00 O ATOM 349 OE2 GLU A 26 4.721 7.799 1.813 1.00 0.00 O ATOM 0 H GLU A 26 9.307 9.174 4.107 1.00 0.00 H new ATOM 0 HA GLU A 26 8.107 7.206 2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.409 10.223 2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.974 9.356 0.828 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.391 8.835 3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.131 10.342 2.471 1.00 0.00 H new ATOM 356 N THR A 27 9.911 7.125 0.531 1.00 0.00 N ATOM 357 CA THR A 27 11.055 6.884 -0.338 1.00 0.00 C ATOM 358 C THR A 27 10.775 7.355 -1.761 1.00 0.00 C ATOM 359 O THR A 27 9.679 7.828 -2.063 1.00 0.00 O ATOM 360 CB THR A 27 11.432 5.391 -0.370 1.00 0.00 C ATOM 361 OG1 THR A 27 10.308 4.610 -0.792 1.00 0.00 O ATOM 362 CG2 THR A 27 11.896 4.921 1.001 1.00 0.00 C ATOM 0 H THR A 27 9.066 6.620 0.265 1.00 0.00 H new ATOM 0 HA THR A 27 11.888 7.454 0.073 1.00 0.00 H new ATOM 0 HB THR A 27 12.250 5.261 -1.078 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.347 4.477 -1.762 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.157 3.864 0.954 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.769 5.497 1.307 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.095 5.065 1.726 1.00 0.00 H new ATOM 370 N ASP A 28 11.770 7.224 -2.630 1.00 0.00 N ATOM 371 CA ASP A 28 11.629 7.635 -4.022 1.00 0.00 C ATOM 372 C ASP A 28 10.346 7.075 -4.627 1.00 0.00 C ATOM 373 O ASP A 28 9.635 7.770 -5.353 1.00 0.00 O ATOM 374 CB ASP A 28 12.837 7.171 -4.838 1.00 0.00 C ATOM 375 CG ASP A 28 12.596 7.263 -6.332 1.00 0.00 C ATOM 376 OD1 ASP A 28 11.961 6.343 -6.889 1.00 0.00 O ATOM 377 OD2 ASP A 28 13.043 8.256 -6.944 1.00 0.00 O ATOM 0 H ASP A 28 12.684 6.836 -2.395 1.00 0.00 H new ATOM 0 HA ASP A 28 11.578 8.723 -4.050 1.00 0.00 H new ATOM 0 HB2 ASP A 28 13.704 7.777 -4.575 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.076 6.141 -4.574 1.00 0.00 H new ATOM 382 N SER A 29 10.056 5.814 -4.324 1.00 0.00 N ATOM 383 CA SER A 29 8.861 5.158 -4.841 1.00 0.00 C ATOM 384 C SER A 29 8.353 4.103 -3.864 1.00 0.00 C ATOM 385 O SER A 29 9.134 3.480 -3.146 1.00 0.00 O ATOM 386 CB SER A 29 9.153 4.514 -6.198 1.00 0.00 C ATOM 387 OG SER A 29 9.296 5.497 -7.209 1.00 0.00 O ATOM 0 H SER A 29 10.633 5.226 -3.723 1.00 0.00 H new ATOM 0 HA SER A 29 8.087 5.915 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.064 3.919 -6.133 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.345 3.832 -6.462 1.00 0.00 H new ATOM 0 HG SER A 29 10.205 5.863 -7.183 1.00 0.00 H new ATOM 393 N MET A 30 7.038 3.910 -3.842 1.00 0.00 N ATOM 394 CA MET A 30 6.425 2.929 -2.953 1.00 0.00 C ATOM 395 C MET A 30 5.213 2.280 -3.614 1.00 0.00 C ATOM 396 O MET A 30 4.642 2.827 -4.558 1.00 0.00 O ATOM 397 CB MET A 30 6.010 3.591 -1.638 1.00 0.00 C ATOM 398 CG MET A 30 7.157 3.765 -0.656 1.00 0.00 C ATOM 399 SD MET A 30 6.650 3.515 1.056 1.00 0.00 S ATOM 400 CE MET A 30 6.521 5.210 1.621 1.00 0.00 C ATOM 0 H MET A 30 6.377 4.419 -4.429 1.00 0.00 H new ATOM 0 HA MET A 30 7.162 2.153 -2.744 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.576 4.567 -1.854 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.229 2.992 -1.170 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.951 3.060 -0.902 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.574 4.766 -0.765 1.00 0.00 H new ATOM 0 HE1 MET A 30 7.085 5.329 2.546 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.925 5.879 0.861 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.474 5.455 1.800 1.00 0.00 H new ATOM 410 N ILE A 31 4.827 1.111 -3.112 1.00 0.00 N ATOM 411 CA ILE A 31 3.683 0.389 -3.654 1.00 0.00 C ATOM 412 C ILE A 31 2.496 0.443 -2.699 1.00 0.00 C ATOM 413 O ILE A 31 2.637 0.185 -1.504 1.00 0.00 O ATOM 414 CB ILE A 31 4.031 -1.084 -3.939 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.661 -1.730 -2.704 1.00 0.00 C ATOM 416 CG2 ILE A 31 4.968 -1.185 -5.133 1.00 0.00 C ATOM 417 CD1 ILE A 31 4.946 -3.206 -2.873 1.00 0.00 C ATOM 0 H ILE A 31 5.290 0.645 -2.332 1.00 0.00 H new ATOM 0 HA ILE A 31 3.416 0.879 -4.590 1.00 0.00 H new ATOM 0 HB ILE A 31 3.112 -1.620 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.591 -1.213 -2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.995 -1.592 -1.852 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.205 -2.232 -5.322 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.485 -0.758 -6.012 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.887 -0.638 -4.922 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.392 -3.597 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.015 -3.735 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.636 -3.350 -3.704 1.00 0.00 H new ATOM 429 N GLN A 32 1.327 0.779 -3.234 1.00 0.00 N ATOM 430 CA GLN A 32 0.114 0.866 -2.429 1.00 0.00 C ATOM 431 C GLN A 32 -0.610 -0.475 -2.389 1.00 0.00 C ATOM 432 O GLN A 32 -0.553 -1.252 -3.342 1.00 0.00 O ATOM 433 CB GLN A 32 -0.816 1.946 -2.984 1.00 0.00 C ATOM 434 CG GLN A 32 -2.040 2.198 -2.119 1.00 0.00 C ATOM 435 CD GLN A 32 -2.843 3.399 -2.579 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.088 3.576 -3.773 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.257 4.233 -1.632 1.00 0.00 N ATOM 0 H GLN A 32 1.194 0.996 -4.222 1.00 0.00 H new ATOM 0 HA GLN A 32 0.402 1.133 -1.412 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.257 2.876 -3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.141 1.656 -3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.677 1.314 -2.131 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.725 2.350 -1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.031 4.048 -0.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.801 5.059 -1.882 1.00 0.00 H new ATOM 446 N CYS A 33 -1.290 -0.742 -1.279 1.00 0.00 N ATOM 447 CA CYS A 33 -2.026 -1.990 -1.113 1.00 0.00 C ATOM 448 C CYS A 33 -3.315 -1.973 -1.928 1.00 0.00 C ATOM 449 O CYS A 33 -4.198 -1.149 -1.694 1.00 0.00 O ATOM 450 CB CYS A 33 -2.346 -2.224 0.365 1.00 0.00 C ATOM 451 SG CYS A 33 -2.798 -3.944 0.763 1.00 0.00 S ATOM 0 H CYS A 33 -1.347 -0.110 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.399 -2.805 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.480 -1.939 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.165 -1.567 0.657 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.276 -4.277 1.906 1.00 0.00 H new ATOM 456 N GLU A 34 -3.415 -2.890 -2.886 1.00 0.00 N ATOM 457 CA GLU A 34 -4.597 -2.981 -3.736 1.00 0.00 C ATOM 458 C GLU A 34 -5.870 -2.767 -2.922 1.00 0.00 C ATOM 459 O GLU A 34 -6.834 -2.172 -3.404 1.00 0.00 O ATOM 460 CB GLU A 34 -4.647 -4.341 -4.434 1.00 0.00 C ATOM 461 CG GLU A 34 -3.824 -4.402 -5.710 1.00 0.00 C ATOM 462 CD GLU A 34 -4.323 -3.442 -6.772 1.00 0.00 C ATOM 463 OE1 GLU A 34 -3.920 -2.261 -6.741 1.00 0.00 O ATOM 464 OE2 GLU A 34 -5.117 -3.872 -7.635 1.00 0.00 O ATOM 0 H GLU A 34 -2.692 -3.580 -3.093 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.532 -2.196 -4.490 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.290 -5.107 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.684 -4.581 -4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.784 -4.173 -5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.847 -5.418 -6.104 1.00 0.00 H new ATOM 471 N ASP A 35 -5.865 -3.257 -1.687 1.00 0.00 N ATOM 472 CA ASP A 35 -7.019 -3.119 -0.806 1.00 0.00 C ATOM 473 C ASP A 35 -7.390 -1.651 -0.622 1.00 0.00 C ATOM 474 O ASP A 35 -6.534 -0.789 -0.426 1.00 0.00 O ATOM 475 CB ASP A 35 -6.728 -3.759 0.553 1.00 0.00 C ATOM 476 CG ASP A 35 -7.979 -4.304 1.215 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.741 -5.026 0.540 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.194 -4.008 2.409 1.00 0.00 O ATOM 0 H ASP A 35 -5.075 -3.753 -1.274 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.862 -3.632 -1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.007 -4.566 0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.266 -3.020 1.208 1.00 0.00 H new ATOM 483 N PRO A 36 -8.697 -1.358 -0.687 1.00 0.00 N ATOM 484 CA PRO A 36 -9.212 0.005 -0.530 1.00 0.00 C ATOM 485 C PRO A 36 -9.068 0.519 0.898 1.00 0.00 C ATOM 486 O PRO A 36 -8.543 1.609 1.126 1.00 0.00 O ATOM 487 CB PRO A 36 -10.690 -0.129 -0.904 1.00 0.00 C ATOM 488 CG PRO A 36 -11.024 -1.553 -0.625 1.00 0.00 C ATOM 489 CD PRO A 36 -9.774 -2.336 -0.918 1.00 0.00 C ATOM 0 HA PRO A 36 -8.666 0.720 -1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.310 0.546 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.857 0.119 -1.952 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.334 -1.685 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.851 -1.890 -1.250 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.679 -3.201 -0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.765 -2.710 -1.942 1.00 0.00 H new ATOM 497 N ARG A 37 -9.537 -0.273 1.857 1.00 0.00 N ATOM 498 CA ARG A 37 -9.461 0.102 3.264 1.00 0.00 C ATOM 499 C ARG A 37 -8.009 0.215 3.719 1.00 0.00 C ATOM 500 O ARG A 37 -7.656 1.106 4.491 1.00 0.00 O ATOM 501 CB ARG A 37 -10.199 -0.922 4.128 1.00 0.00 C ATOM 502 CG ARG A 37 -9.741 -2.353 3.902 1.00 0.00 C ATOM 503 CD ARG A 37 -10.595 -3.341 4.680 1.00 0.00 C ATOM 504 NE ARG A 37 -10.360 -4.719 4.257 1.00 0.00 N ATOM 505 CZ ARG A 37 -9.345 -5.458 4.691 1.00 0.00 C ATOM 506 NH1 ARG A 37 -8.476 -4.954 5.556 1.00 0.00 N ATOM 507 NH2 ARG A 37 -9.198 -6.705 4.260 1.00 0.00 N ATOM 0 H ARG A 37 -9.974 -1.179 1.685 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.937 1.076 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.059 -0.666 5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.267 -0.855 3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.789 -2.588 2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.699 -2.455 4.204 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.380 -3.247 5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.648 -3.095 4.545 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.011 -5.137 3.592 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.586 -3.997 5.890 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.698 -5.524 5.888 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.865 -7.097 3.595 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.418 -7.271 4.594 1.00 0.00 H new ATOM 521 N CYS A 38 -7.170 -0.696 3.235 1.00 0.00 N ATOM 522 CA CYS A 38 -5.757 -0.701 3.591 1.00 0.00 C ATOM 523 C CYS A 38 -5.031 0.481 2.955 1.00 0.00 C ATOM 524 O CYS A 38 -4.632 1.422 3.643 1.00 0.00 O ATOM 525 CB CYS A 38 -5.103 -2.012 3.150 1.00 0.00 C ATOM 526 SG CYS A 38 -3.696 -2.526 4.187 1.00 0.00 S ATOM 0 H CYS A 38 -7.446 -1.441 2.595 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.681 -0.611 4.675 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.855 -2.801 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.762 -1.907 2.120 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.737 -3.813 4.367 1.00 0.00 H new ATOM 531 N HIS A 39 -4.864 0.426 1.638 1.00 0.00 N ATOM 532 CA HIS A 39 -4.187 1.493 0.908 1.00 0.00 C ATOM 533 C HIS A 39 -2.924 1.935 1.640 1.00 0.00 C ATOM 534 O HIS A 39 -2.656 3.130 1.771 1.00 0.00 O ATOM 535 CB HIS A 39 -5.125 2.685 0.719 1.00 0.00 C ATOM 536 CG HIS A 39 -5.947 2.608 -0.532 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.093 3.350 -0.726 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.781 1.873 -1.656 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.598 3.073 -1.914 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.820 2.180 -2.500 1.00 0.00 N ATOM 0 H HIS A 39 -5.188 -0.345 1.054 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.902 1.106 -0.070 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.792 2.752 1.579 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.535 3.602 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.981 1.175 -1.853 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.495 3.503 -2.335 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.967 1.783 -3.428 1.00 0.00 H new ATOM 549 N VAL A 40 -2.151 0.965 2.117 1.00 0.00 N ATOM 550 CA VAL A 40 -0.916 1.254 2.835 1.00 0.00 C ATOM 551 C VAL A 40 0.275 1.302 1.885 1.00 0.00 C ATOM 552 O VAL A 40 0.286 0.632 0.853 1.00 0.00 O ATOM 553 CB VAL A 40 -0.644 0.204 3.929 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.781 0.177 4.938 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.437 -1.169 3.309 1.00 0.00 C ATOM 0 H VAL A 40 -2.359 -0.029 2.019 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.043 2.231 3.302 1.00 0.00 H new ATOM 0 HB VAL A 40 0.269 0.481 4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.571 -0.571 5.703 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.876 1.157 5.405 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.712 -0.075 4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.246 -1.899 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.331 -1.457 2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.415 -1.137 2.630 1.00 0.00 H new ATOM 565 N TRP A 41 1.277 2.099 2.240 1.00 0.00 N ATOM 566 CA TRP A 41 2.474 2.234 1.418 1.00 0.00 C ATOM 567 C TRP A 41 3.637 1.453 2.019 1.00 0.00 C ATOM 568 O TRP A 41 3.956 1.605 3.198 1.00 0.00 O ATOM 569 CB TRP A 41 2.854 3.708 1.274 1.00 0.00 C ATOM 570 CG TRP A 41 1.843 4.511 0.513 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.759 5.164 1.028 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.820 4.744 -0.899 1.00 0.00 C ATOM 573 NE1 TRP A 41 0.064 5.788 0.021 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.694 5.547 -1.171 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.641 4.354 -1.961 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.372 5.964 -2.459 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.319 4.769 -3.239 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.193 5.568 -3.479 1.00 0.00 C ATOM 0 H TRP A 41 1.284 2.661 3.091 1.00 0.00 H new ATOM 0 HA TRP A 41 2.256 1.824 0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.980 4.142 2.266 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.818 3.780 0.770 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.488 5.186 2.073 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.784 6.341 0.141 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.511 3.739 -1.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.496 6.579 -2.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.946 4.473 -4.067 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.969 5.877 -4.489 1.00 0.00 H new ATOM 589 N GLN A 42 4.268 0.616 1.201 1.00 0.00 N ATOM 590 CA GLN A 42 5.396 -0.189 1.653 1.00 0.00 C ATOM 591 C GLN A 42 6.618 0.041 0.770 1.00 0.00 C ATOM 592 O GLN A 42 6.561 -0.140 -0.447 1.00 0.00 O ATOM 593 CB GLN A 42 5.024 -1.673 1.652 1.00 0.00 C ATOM 594 CG GLN A 42 3.940 -2.028 2.656 1.00 0.00 C ATOM 595 CD GLN A 42 3.951 -3.497 3.031 1.00 0.00 C ATOM 596 OE1 GLN A 42 4.036 -4.370 2.167 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.864 -3.779 4.326 1.00 0.00 N ATOM 0 H GLN A 42 4.017 0.478 0.222 1.00 0.00 H new ATOM 0 HA GLN A 42 5.643 0.116 2.670 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.689 -1.955 0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.915 -2.263 1.868 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.072 -1.426 3.555 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.966 -1.770 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.795 -3.024 5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.866 -4.750 4.638 1.00 0.00 H new ATOM 606 N HIS A 43 7.723 0.442 1.390 1.00 0.00 N ATOM 607 CA HIS A 43 8.960 0.697 0.660 1.00 0.00 C ATOM 608 C HIS A 43 9.203 -0.382 -0.391 1.00 0.00 C ATOM 609 O HIS A 43 8.959 -1.564 -0.150 1.00 0.00 O ATOM 610 CB HIS A 43 10.144 0.760 1.626 1.00 0.00 C ATOM 611 CG HIS A 43 10.137 1.974 2.503 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.411 1.928 3.853 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.888 3.273 2.215 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.330 3.146 4.358 1.00 0.00 C ATOM 615 NE2 HIS A 43 10.015 3.981 3.385 1.00 0.00 N ATOM 0 H HIS A 43 7.787 0.597 2.396 1.00 0.00 H new ATOM 0 HA HIS A 43 8.862 1.657 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.138 -0.131 2.253 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.071 0.741 1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.636 3.677 1.246 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.494 3.413 5.391 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.887 4.988 3.486 1.00 0.00 H new ATOM 623 N VAL A 44 9.685 0.033 -1.558 1.00 0.00 N ATOM 624 CA VAL A 44 9.961 -0.898 -2.646 1.00 0.00 C ATOM 625 C VAL A 44 11.124 -1.819 -2.299 1.00 0.00 C ATOM 626 O VAL A 44 11.083 -3.018 -2.571 1.00 0.00 O ATOM 627 CB VAL A 44 10.284 -0.152 -3.954 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.641 -1.137 -5.057 1.00 0.00 C ATOM 629 CG2 VAL A 44 9.112 0.725 -4.371 1.00 0.00 C ATOM 0 H VAL A 44 9.893 1.008 -1.774 1.00 0.00 H new ATOM 0 HA VAL A 44 9.060 -1.494 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 44 11.147 0.491 -3.781 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.866 -0.591 -5.973 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.513 -1.718 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.800 -1.808 -5.232 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.358 1.245 -5.297 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.230 0.104 -4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.908 1.456 -3.588 1.00 0.00 H new ATOM 639 N GLY A 45 12.163 -1.250 -1.694 1.00 0.00 N ATOM 640 CA GLY A 45 13.324 -2.036 -1.318 1.00 0.00 C ATOM 641 C GLY A 45 13.194 -2.636 0.068 1.00 0.00 C ATOM 642 O GLY A 45 14.179 -2.748 0.799 1.00 0.00 O ATOM 0 H GLY A 45 12.221 -0.259 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.468 -2.836 -2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.213 -1.406 -1.356 1.00 0.00 H new ATOM 646 N CYS A 46 11.976 -3.023 0.432 1.00 0.00 N ATOM 647 CA CYS A 46 11.719 -3.613 1.740 1.00 0.00 C ATOM 648 C CYS A 46 11.002 -4.953 1.600 1.00 0.00 C ATOM 649 O CYS A 46 11.404 -5.950 2.198 1.00 0.00 O ATOM 650 CB CYS A 46 10.883 -2.661 2.597 1.00 0.00 C ATOM 651 SG CYS A 46 11.870 -1.500 3.596 1.00 0.00 S ATOM 0 H CYS A 46 11.151 -2.938 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 46 12.678 -3.783 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.220 -2.091 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.250 -3.249 3.262 1.00 0.00 H new ATOM 0 HG CYS A 46 11.235 -1.226 4.697 1.00 0.00 H new ATOM 656 N VAL A 47 9.936 -4.967 0.806 1.00 0.00 N ATOM 657 CA VAL A 47 9.162 -6.183 0.587 1.00 0.00 C ATOM 658 C VAL A 47 9.399 -6.740 -0.812 1.00 0.00 C ATOM 659 O VAL A 47 9.520 -7.952 -0.997 1.00 0.00 O ATOM 660 CB VAL A 47 7.654 -5.932 0.779 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.363 -5.493 2.206 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.157 -4.896 -0.218 1.00 0.00 C ATOM 0 H VAL A 47 9.589 -4.150 0.304 1.00 0.00 H new ATOM 0 HA VAL A 47 9.498 -6.910 1.327 1.00 0.00 H new ATOM 0 HB VAL A 47 7.121 -6.865 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.293 -5.320 2.323 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.683 -6.272 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.905 -4.572 2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.090 -4.730 -0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.694 -3.960 -0.068 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.330 -5.255 -1.233 1.00 0.00 H new ATOM 672 N ILE A 48 9.465 -5.848 -1.795 1.00 0.00 N ATOM 673 CA ILE A 48 9.690 -6.251 -3.178 1.00 0.00 C ATOM 674 C ILE A 48 11.139 -6.671 -3.399 1.00 0.00 C ATOM 675 O ILE A 48 12.068 -5.989 -2.967 1.00 0.00 O ATOM 676 CB ILE A 48 9.341 -5.116 -4.158 1.00 0.00 C ATOM 677 CG1 ILE A 48 7.923 -4.605 -3.897 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.480 -5.596 -5.595 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.852 -5.648 -4.129 1.00 0.00 C ATOM 0 H ILE A 48 9.366 -4.842 -1.659 1.00 0.00 H new ATOM 0 HA ILE A 48 9.035 -7.101 -3.370 1.00 0.00 H new ATOM 0 HB ILE A 48 10.038 -4.293 -4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.857 -4.251 -2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.730 -3.748 -4.542 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.230 -4.783 -6.276 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.506 -5.917 -5.774 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.803 -6.433 -5.766 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.873 -5.215 -3.925 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.891 -5.985 -5.165 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.020 -6.496 -3.465 1.00 0.00 H new ATOM 850 N LEU A 60 7.289 -4.399 -11.480 1.00 0.00 N ATOM 851 CA LEU A 60 6.485 -4.528 -10.270 1.00 0.00 C ATOM 852 C LEU A 60 5.184 -5.271 -10.557 1.00 0.00 C ATOM 853 O LEU A 60 4.651 -5.233 -11.666 1.00 0.00 O ATOM 854 CB LEU A 60 6.179 -3.147 -9.687 1.00 0.00 C ATOM 855 CG LEU A 60 7.380 -2.362 -9.158 1.00 0.00 C ATOM 856 CD1 LEU A 60 7.019 -0.895 -8.975 1.00 0.00 C ATOM 857 CD2 LEU A 60 7.872 -2.959 -7.848 1.00 0.00 C ATOM 0 HA LEU A 60 7.058 -5.104 -9.543 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.690 -2.550 -10.457 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.463 -3.268 -8.874 1.00 0.00 H new ATOM 0 HG LEU A 60 8.185 -2.429 -9.890 1.00 0.00 H new ATOM 0 HD11 LEU A 60 7.885 -0.351 -8.598 1.00 0.00 H new ATOM 0 HD12 LEU A 60 6.714 -0.473 -9.933 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.198 -0.808 -8.263 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.727 -2.388 -7.486 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.072 -2.923 -7.108 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.170 -3.995 -8.009 1.00 0.00 H new ATOM 869 N PRO A 61 4.658 -5.961 -9.534 1.00 0.00 N ATOM 870 CA PRO A 61 3.411 -6.723 -9.652 1.00 0.00 C ATOM 871 C PRO A 61 2.191 -5.820 -9.798 1.00 0.00 C ATOM 872 O PRO A 61 2.181 -4.692 -9.306 1.00 0.00 O ATOM 873 CB PRO A 61 3.346 -7.501 -8.335 1.00 0.00 C ATOM 874 CG PRO A 61 4.145 -6.689 -7.375 1.00 0.00 C ATOM 875 CD PRO A 61 5.239 -6.050 -8.184 1.00 0.00 C ATOM 0 HA PRO A 61 3.403 -7.357 -10.539 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.317 -7.617 -7.994 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.760 -8.503 -8.446 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.525 -5.934 -6.892 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.559 -7.315 -6.584 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.504 -5.067 -7.795 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.148 -6.652 -8.177 1.00 0.00 H new ATOM 883 N GLU A 62 1.165 -6.324 -10.476 1.00 0.00 N ATOM 884 CA GLU A 62 -0.060 -5.561 -10.686 1.00 0.00 C ATOM 885 C GLU A 62 -0.886 -5.494 -9.405 1.00 0.00 C ATOM 886 O GLU A 62 -1.327 -4.421 -8.993 1.00 0.00 O ATOM 887 CB GLU A 62 -0.890 -6.186 -11.809 1.00 0.00 C ATOM 888 CG GLU A 62 -2.134 -5.388 -12.163 1.00 0.00 C ATOM 889 CD GLU A 62 -2.810 -5.890 -13.424 1.00 0.00 C ATOM 890 OE1 GLU A 62 -2.130 -6.541 -14.244 1.00 0.00 O ATOM 891 OE2 GLU A 62 -4.021 -5.633 -13.589 1.00 0.00 O ATOM 0 H GLU A 62 1.157 -7.257 -10.889 1.00 0.00 H new ATOM 0 HA GLU A 62 0.219 -4.547 -10.971 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.267 -6.285 -12.698 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.186 -7.193 -11.514 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.840 -5.435 -11.334 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.864 -4.340 -12.293 1.00 0.00 H new ATOM 898 N SER A 63 -1.091 -6.649 -8.779 1.00 0.00 N ATOM 899 CA SER A 63 -1.868 -6.723 -7.547 1.00 0.00 C ATOM 900 C SER A 63 -0.983 -7.123 -6.371 1.00 0.00 C ATOM 901 O SER A 63 -0.657 -8.297 -6.195 1.00 0.00 O ATOM 902 CB SER A 63 -3.014 -7.725 -7.701 1.00 0.00 C ATOM 903 OG SER A 63 -4.102 -7.151 -8.405 1.00 0.00 O ATOM 0 H SER A 63 -0.730 -7.546 -9.105 1.00 0.00 H new ATOM 0 HA SER A 63 -2.283 -5.735 -7.348 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.660 -8.609 -8.231 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.347 -8.055 -6.717 1.00 0.00 H new ATOM 0 HG SER A 63 -4.821 -7.812 -8.492 1.00 0.00 H new ATOM 909 N PHE A 64 -0.597 -6.137 -5.567 1.00 0.00 N ATOM 910 CA PHE A 64 0.251 -6.384 -4.407 1.00 0.00 C ATOM 911 C PHE A 64 -0.567 -6.361 -3.120 1.00 0.00 C ATOM 912 O PHE A 64 -1.684 -5.844 -3.090 1.00 0.00 O ATOM 913 CB PHE A 64 1.368 -5.340 -4.333 1.00 0.00 C ATOM 914 CG PHE A 64 2.163 -5.402 -3.061 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.229 -6.279 -2.936 1.00 0.00 C ATOM 916 CD2 PHE A 64 1.845 -4.584 -1.989 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.963 -6.338 -1.767 1.00 0.00 C ATOM 918 CE2 PHE A 64 2.576 -4.638 -0.817 1.00 0.00 C ATOM 919 CZ PHE A 64 3.635 -5.517 -0.705 1.00 0.00 C ATOM 0 H PHE A 64 -0.858 -5.160 -5.698 1.00 0.00 H new ATOM 0 HA PHE A 64 0.694 -7.374 -4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.041 -5.479 -5.179 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.932 -4.346 -4.432 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.489 -6.924 -3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.016 -3.896 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.792 -7.025 -1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.319 -3.993 0.010 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.206 -5.563 0.211 1.00 0.00 H new ATOM 929 N TYR A 65 -0.004 -6.927 -2.058 1.00 0.00 N ATOM 930 CA TYR A 65 -0.683 -6.975 -0.768 1.00 0.00 C ATOM 931 C TYR A 65 0.322 -6.906 0.379 1.00 0.00 C ATOM 932 O TYR A 65 1.209 -7.751 0.494 1.00 0.00 O ATOM 933 CB TYR A 65 -1.516 -8.252 -0.653 1.00 0.00 C ATOM 934 CG TYR A 65 -2.886 -8.139 -1.283 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.730 -7.080 -0.972 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.337 -9.091 -2.188 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.983 -6.973 -1.544 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.588 -8.992 -2.767 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.407 -7.931 -2.441 1.00 0.00 C ATOM 940 OH TYR A 65 -6.654 -7.829 -3.014 1.00 0.00 O ATOM 0 H TYR A 65 0.920 -7.359 -2.065 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.344 -6.111 -0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.975 -9.073 -1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.630 -8.508 0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.401 -6.327 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.699 -9.924 -2.444 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.627 -6.144 -1.290 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.922 -9.741 -3.470 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.797 -8.583 -3.623 1.00 0.00 H new ATOM 950 N CYS A 66 0.175 -5.892 1.225 1.00 0.00 N ATOM 951 CA CYS A 66 1.067 -5.709 2.363 1.00 0.00 C ATOM 952 C CYS A 66 1.158 -6.987 3.193 1.00 0.00 C ATOM 953 O CYS A 66 0.605 -8.021 2.820 1.00 0.00 O ATOM 954 CB CYS A 66 0.581 -4.553 3.239 1.00 0.00 C ATOM 955 SG CYS A 66 -0.942 -4.916 4.172 1.00 0.00 S ATOM 0 H CYS A 66 -0.554 -5.184 1.143 1.00 0.00 H new ATOM 0 HA CYS A 66 2.060 -5.473 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.370 -4.287 3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.409 -3.681 2.608 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.779 -3.930 4.037 1.00 0.00 H new ATOM 960 N GLU A 67 1.860 -6.906 4.319 1.00 0.00 N ATOM 961 CA GLU A 67 2.024 -8.056 5.201 1.00 0.00 C ATOM 962 C GLU A 67 0.732 -8.348 5.959 1.00 0.00 C ATOM 963 O GLU A 67 0.479 -9.485 6.357 1.00 0.00 O ATOM 964 CB GLU A 67 3.164 -7.809 6.190 1.00 0.00 C ATOM 965 CG GLU A 67 2.855 -6.735 7.220 1.00 0.00 C ATOM 966 CD GLU A 67 3.610 -6.938 8.519 1.00 0.00 C ATOM 967 OE1 GLU A 67 3.470 -8.021 9.124 1.00 0.00 O ATOM 968 OE2 GLU A 67 4.341 -6.013 8.930 1.00 0.00 O ATOM 0 H GLU A 67 2.324 -6.057 4.642 1.00 0.00 H new ATOM 0 HA GLU A 67 2.268 -8.922 4.586 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.393 -8.741 6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.058 -7.523 5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.106 -5.758 6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 67 1.784 -6.729 7.424 1.00 0.00 H new ATOM 975 N ILE A 68 -0.079 -7.315 6.154 1.00 0.00 N ATOM 976 CA ILE A 68 -1.344 -7.461 6.863 1.00 0.00 C ATOM 977 C ILE A 68 -2.380 -8.174 6.000 1.00 0.00 C ATOM 978 O ILE A 68 -3.202 -8.940 6.502 1.00 0.00 O ATOM 979 CB ILE A 68 -1.908 -6.095 7.297 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.886 -5.347 8.155 1.00 0.00 C ATOM 981 CG2 ILE A 68 -3.213 -6.277 8.056 1.00 0.00 C ATOM 982 CD1 ILE A 68 0.033 -4.448 7.357 1.00 0.00 C ATOM 0 H ILE A 68 0.117 -6.367 5.831 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.140 -8.060 7.751 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.110 -5.502 6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -1.415 -4.747 8.895 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -0.285 -6.072 8.704 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.599 -5.303 8.356 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.941 -6.774 7.414 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -3.036 -6.886 8.943 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.730 -3.950 8.031 1.00 0.00 H new ATOM 0 HD12 ILE A 68 0.590 -5.046 6.635 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -0.558 -3.700 6.829 1.00 0.00 H new ATOM 994 N CYS A 69 -2.333 -7.917 4.697 1.00 0.00 N ATOM 995 CA CYS A 69 -3.265 -8.535 3.761 1.00 0.00 C ATOM 996 C CYS A 69 -2.788 -9.927 3.357 1.00 0.00 C ATOM 997 O CYS A 69 -3.516 -10.910 3.502 1.00 0.00 O ATOM 998 CB CYS A 69 -3.428 -7.659 2.518 1.00 0.00 C ATOM 999 SG CYS A 69 -4.470 -6.187 2.776 1.00 0.00 S ATOM 0 H CYS A 69 -1.659 -7.285 4.265 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.230 -8.631 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.442 -7.338 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.859 -8.260 1.717 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.047 -5.218 2.020 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.562 -10.003 2.851 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.988 -11.273 2.425 1.00 0.00 C ATOM 1006 C ARG A 70 -1.199 -12.348 3.487 1.00 0.00 C ATOM 1007 O ARG A 70 -1.344 -13.530 3.170 1.00 0.00 O ATOM 1008 CB ARG A 70 0.506 -11.112 2.138 1.00 0.00 C ATOM 1009 CG ARG A 70 1.352 -10.942 3.389 1.00 0.00 C ATOM 1010 CD ARG A 70 1.846 -12.281 3.913 1.00 0.00 C ATOM 1011 NE ARG A 70 2.918 -12.830 3.087 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.413 -14.053 3.243 1.00 0.00 C ATOM 1013 NH1 ARG A 70 2.935 -14.849 4.189 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.387 -14.482 2.451 1.00 0.00 N ATOM 0 H ARG A 70 -0.947 -9.199 2.726 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.495 -11.583 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.858 -11.985 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.652 -10.247 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.204 -10.299 3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.767 -10.442 4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.202 -12.161 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.016 -12.986 3.945 1.00 0.00 H new ATOM 0 HE ARG A 70 3.308 -12.242 2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.185 -14.523 4.799 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.317 -15.788 4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.757 -13.873 1.721 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.766 -15.421 2.572 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.215 -11.931 4.749 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.408 -12.858 5.859 1.00 0.00 C ATOM 1030 C LEU A 71 -2.856 -13.334 5.925 1.00 0.00 C ATOM 1031 O LEU A 71 -3.125 -14.499 6.221 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.017 -12.192 7.179 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.134 -11.449 7.913 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.915 -12.404 8.803 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.563 -10.301 8.731 1.00 0.00 C ATOM 0 H LEU A 71 -1.097 -10.957 5.029 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.768 -13.724 5.693 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.619 -12.957 7.845 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.208 -11.488 6.982 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.817 -11.035 7.171 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.706 -11.858 9.317 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.356 -13.192 8.192 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.243 -12.848 9.538 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.372 -9.784 9.246 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.857 -10.692 9.464 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.049 -9.603 8.070 1.00 0.00 H new ATOM 1047 N THR A 72 -3.785 -12.426 5.646 1.00 0.00 N ATOM 1048 CA THR A 72 -5.206 -12.752 5.673 1.00 0.00 C ATOM 1049 C THR A 72 -5.584 -13.657 4.506 1.00 0.00 C ATOM 1050 O THR A 72 -5.998 -13.183 3.449 1.00 0.00 O ATOM 1051 CB THR A 72 -6.075 -11.482 5.625 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.803 -10.747 4.427 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.813 -10.601 6.837 1.00 0.00 C ATOM 0 H THR A 72 -3.579 -11.458 5.398 1.00 0.00 H new ATOM 0 HA THR A 72 -5.392 -13.275 6.611 1.00 0.00 H new ATOM 0 HB THR A 72 -7.122 -11.785 5.635 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.150 -11.236 3.884 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.438 -9.710 6.781 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.049 -11.154 7.746 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.763 -10.307 6.853 1.00 0.00 H new