USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 : X 19 HIS : no HD1:sc= -0.143 K(o=-0.14,f=-0.81) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot -10:sc= 0.989 USER MOD Single : X 31 ASN : amide:sc= -1.82! C(o=-1.8!,f=-7.2!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 2.325 -2.745 2.454 1.00 0.00 N ATOM 188 CA CYS X 16 1.138 -2.449 1.670 1.00 0.00 C ATOM 189 C CYS X 16 0.574 -3.731 1.071 1.00 0.00 C ATOM 190 O CYS X 16 -0.626 -3.990 1.144 1.00 0.00 O ATOM 191 CB CYS X 16 1.478 -1.460 0.554 1.00 0.00 C ATOM 192 SG CYS X 16 0.070 -1.012 -0.518 1.00 0.00 S ATOM 0 HA CYS X 16 0.389 -2.002 2.323 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.881 -0.551 1.002 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.267 -1.887 -0.065 1.00 0.00 H new ATOM 197 N ALA X 17 1.452 -4.531 0.479 1.00 0.00 N ATOM 198 CA ALA X 17 1.049 -5.786 -0.139 1.00 0.00 C ATOM 199 C ALA X 17 2.085 -6.877 0.107 1.00 0.00 C ATOM 200 O ALA X 17 1.733 -8.038 0.320 1.00 0.00 O ATOM 201 CB ALA X 17 0.831 -5.592 -1.631 1.00 0.00 C ATOM 0 H ALA X 17 2.450 -4.331 0.414 1.00 0.00 H new ATOM 0 HA ALA X 17 0.111 -6.102 0.317 1.00 0.00 H new ATOM 0 HB1 ALA X 17 0.530 -6.538 -2.081 1.00 0.00 H new ATOM 0 HB2 ALA X 17 0.049 -4.849 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.757 -5.249 -2.092 1.00 0.00 H new ATOM 207 N ALA X 18 3.363 -6.501 0.086 1.00 0.00 N ATOM 208 CA ALA X 18 4.445 -7.456 0.311 1.00 0.00 C ATOM 209 C ALA X 18 4.326 -8.092 1.689 1.00 0.00 C ATOM 210 O ALA X 18 4.462 -9.308 1.835 1.00 0.00 O ATOM 211 CB ALA X 18 5.797 -6.779 0.152 1.00 0.00 C ATOM 0 H ALA X 18 3.673 -5.544 -0.084 1.00 0.00 H new ATOM 0 HA ALA X 18 4.364 -8.244 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.591 -7.506 0.323 1.00 0.00 H new ATOM 0 HB2 ALA X 18 5.886 -6.376 -0.857 1.00 0.00 H new ATOM 0 HB3 ALA X 18 5.885 -5.968 0.875 1.00 0.00 H new ATOM 217 N HIS X 19 4.052 -7.263 2.693 1.00 0.00 N ATOM 218 CA HIS X 19 3.894 -7.740 4.062 1.00 0.00 C ATOM 219 C HIS X 19 2.728 -8.715 4.142 1.00 0.00 C ATOM 220 O HIS X 19 2.776 -9.693 4.880 1.00 0.00 O ATOM 221 CB HIS X 19 3.675 -6.566 5.026 1.00 0.00 C ATOM 222 CG HIS X 19 3.622 -6.961 6.477 1.00 0.00 C ATOM 223 ND1 HIS X 19 2.549 -7.616 7.052 1.00 0.00 N ATOM 224 CD2 HIS X 19 4.531 -6.802 7.469 1.00 0.00 C ATOM 225 CE1 HIS X 19 2.802 -7.838 8.325 1.00 0.00 C ATOM 226 NE2 HIS X 19 3.994 -7.355 8.603 1.00 0.00 N ATOM 0 H HIS X 19 3.935 -6.256 2.583 1.00 0.00 H new ATOM 0 HA HIS X 19 4.808 -8.256 4.357 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.478 -5.842 4.887 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.744 -6.064 4.764 1.00 0.00 H new ATOM 0 HD2 HIS X 19 5.498 -6.328 7.383 1.00 0.00 H new ATOM 0 HE1 HIS X 19 2.143 -8.333 9.023 1.00 0.00 H new ATOM 0 HE2 HIS X 19 4.446 -7.387 9.517 1.00 0.00 H new ATOM 235 N CYS X 20 1.689 -8.446 3.364 1.00 0.00 N ATOM 236 CA CYS X 20 0.515 -9.303 3.333 1.00 0.00 C ATOM 237 C CYS X 20 0.891 -10.691 2.831 1.00 0.00 C ATOM 238 O CYS X 20 0.528 -11.701 3.438 1.00 0.00 O ATOM 239 CB CYS X 20 -0.559 -8.693 2.433 1.00 0.00 C ATOM 240 SG CYS X 20 -1.034 -6.996 2.895 1.00 0.00 S ATOM 0 H CYS X 20 1.637 -7.638 2.744 1.00 0.00 H new ATOM 0 HA CYS X 20 0.119 -9.390 4.345 1.00 0.00 H new ATOM 0 HB2 CYS X 20 -0.199 -8.692 1.404 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.445 -9.328 2.460 1.00 0.00 H new ATOM 245 N ILE X 21 1.637 -10.724 1.729 1.00 0.00 N ATOM 246 CA ILE X 21 2.088 -11.976 1.134 1.00 0.00 C ATOM 247 C ILE X 21 3.015 -12.715 2.091 1.00 0.00 C ATOM 248 O ILE X 21 2.887 -13.924 2.292 1.00 0.00 O ATOM 249 CB ILE X 21 2.817 -11.725 -0.204 1.00 0.00 C ATOM 250 CG1 ILE X 21 1.928 -10.899 -1.139 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.201 -13.045 -0.859 1.00 0.00 C ATOM 252 CD1 ILE X 21 2.610 -10.485 -2.424 1.00 0.00 C ATOM 0 H ILE X 21 1.943 -9.890 1.228 1.00 0.00 H new ATOM 0 HA ILE X 21 1.207 -12.588 0.940 1.00 0.00 H new ATOM 0 HB ILE X 21 3.731 -11.165 -0.005 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.037 -11.477 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE X 21 1.594 -10.005 -0.612 1.00 0.00 H new ATOM 0 HG21 ILE X 21 3.714 -12.848 -1.801 1.00 0.00 H new ATOM 0 HG22 ILE X 21 3.862 -13.602 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE X 21 2.302 -13.631 -1.051 1.00 0.00 H new ATOM 0 HD11 ILE X 21 1.917 -9.904 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.486 -9.879 -2.192 1.00 0.00 H new ATOM 0 HD13 ILE X 21 2.919 -11.374 -2.974 1.00 0.00 H new ATOM 264 N ALA X 22 3.940 -11.973 2.688 1.00 0.00 N ATOM 265 CA ALA X 22 4.889 -12.538 3.636 1.00 0.00 C ATOM 266 C ALA X 22 4.163 -13.096 4.856 1.00 0.00 C ATOM 267 O ALA X 22 4.544 -14.131 5.403 1.00 0.00 O ATOM 268 CB ALA X 22 5.903 -11.488 4.057 1.00 0.00 C ATOM 0 H ALA X 22 4.052 -10.972 2.530 1.00 0.00 H new ATOM 0 HA ALA X 22 5.417 -13.357 3.148 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.606 -11.925 4.766 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.445 -11.133 3.180 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.386 -10.651 4.527 1.00 0.00 H new ATOM 274 N ARG X 23 3.116 -12.396 5.278 1.00 0.00 N ATOM 275 CA ARG X 23 2.325 -12.801 6.432 1.00 0.00 C ATOM 276 C ARG X 23 1.636 -14.137 6.164 1.00 0.00 C ATOM 277 O ARG X 23 1.871 -15.112 6.878 1.00 0.00 O ATOM 278 CB ARG X 23 1.278 -11.729 6.747 1.00 0.00 C ATOM 279 CG ARG X 23 1.132 -11.405 8.226 1.00 0.00 C ATOM 280 CD ARG X 23 0.553 -12.566 9.020 1.00 0.00 C ATOM 281 NE ARG X 23 0.214 -12.164 10.384 1.00 0.00 N ATOM 282 CZ ARG X 23 -0.380 -12.954 11.277 1.00 0.00 C ATOM 283 NH1 ARG X 23 -0.621 -14.229 10.997 1.00 0.00 N ATOM 284 NH2 ARG X 23 -0.708 -12.467 12.465 1.00 0.00 N ATOM 0 H ARG X 23 2.794 -11.537 4.832 1.00 0.00 H new ATOM 0 HA ARG X 23 2.990 -12.917 7.288 1.00 0.00 H new ATOM 0 HB2 ARG X 23 1.539 -10.816 6.212 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.312 -12.058 6.363 1.00 0.00 H new ATOM 0 HG2 ARG X 23 2.107 -11.139 8.635 1.00 0.00 H new ATOM 0 HG3 ARG X 23 0.489 -10.533 8.342 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.338 -12.943 8.518 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.273 -13.384 9.049 1.00 0.00 H new ATOM 0 HE ARG X 23 0.448 -11.214 10.672 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -0.351 -14.612 10.091 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -1.076 -14.826 11.688 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -0.505 -11.493 12.691 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -1.163 -13.066 13.154 1.00 0.00 H new ATOM 298 N ARG X 24 0.805 -14.171 5.117 1.00 0.00 N ATOM 299 CA ARG X 24 0.080 -15.384 4.721 1.00 0.00 C ATOM 300 C ARG X 24 -0.887 -15.093 3.576 1.00 0.00 C ATOM 301 O ARG X 24 -1.211 -15.980 2.789 1.00 0.00 O ATOM 302 CB ARG X 24 -0.700 -16.000 5.894 1.00 0.00 C ATOM 303 CG ARG X 24 -1.699 -15.056 6.548 1.00 0.00 C ATOM 304 CD ARG X 24 -2.738 -15.823 7.349 1.00 0.00 C ATOM 305 NE ARG X 24 -2.143 -16.662 8.388 1.00 0.00 N ATOM 306 CZ ARG X 24 -2.818 -17.594 9.066 1.00 0.00 C ATOM 307 NH1 ARG X 24 -4.092 -17.838 8.776 1.00 0.00 N ATOM 308 NH2 ARG X 24 -2.214 -18.293 10.017 1.00 0.00 N ATOM 0 H ARG X 24 0.616 -13.364 4.523 1.00 0.00 H new ATOM 0 HA ARG X 24 0.832 -16.101 4.392 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -1.232 -16.882 5.538 1.00 0.00 H new ATOM 0 HB3 ARG X 24 0.010 -16.339 6.649 1.00 0.00 H new ATOM 0 HG2 ARG X 24 -1.172 -14.361 7.202 1.00 0.00 H new ATOM 0 HG3 ARG X 24 -2.194 -14.459 5.782 1.00 0.00 H new ATOM 0 HD2 ARG X 24 -3.429 -15.117 7.809 1.00 0.00 H new ATOM 0 HD3 ARG X 24 -3.323 -16.448 6.674 1.00 0.00 H new ATOM 0 HE ARG X 24 -1.156 -16.528 8.608 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -4.556 -17.313 8.035 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -4.606 -18.550 9.295 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -1.232 -18.119 10.232 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -2.731 -19.004 10.534 1.00 0.00 H new ATOM 322 N TYR X 25 -1.358 -13.852 3.504 1.00 0.00 N ATOM 323 CA TYR X 25 -2.305 -13.438 2.469 1.00 0.00 C ATOM 324 C TYR X 25 -1.697 -13.584 1.081 1.00 0.00 C ATOM 325 O TYR X 25 -0.484 -13.465 0.912 1.00 0.00 O ATOM 326 CB TYR X 25 -2.742 -11.983 2.673 1.00 0.00 C ATOM 327 CG TYR X 25 -3.337 -11.681 4.030 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.535 -11.580 5.160 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.701 -11.464 4.174 1.00 0.00 C ATOM 330 CE1 TYR X 25 -3.075 -11.282 6.394 1.00 0.00 C ATOM 331 CE2 TYR X 25 -5.249 -11.159 5.404 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.432 -11.071 6.510 1.00 0.00 C ATOM 333 OH TYR X 25 -4.973 -10.762 7.739 1.00 0.00 O ATOM 0 H TYR X 25 -1.098 -13.110 4.154 1.00 0.00 H new ATOM 0 HA TYR X 25 -3.175 -14.089 2.550 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.879 -11.335 2.518 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -3.474 -11.728 1.907 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.470 -11.738 5.071 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -5.344 -11.535 3.309 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.438 -11.214 7.264 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -6.312 -10.990 5.499 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.942 -10.643 7.649 1.00 0.00 H new ATOM 343 N ARG X 26 -2.544 -13.831 0.090 1.00 0.00 N ATOM 344 CA ARG X 26 -2.093 -13.983 -1.286 1.00 0.00 C ATOM 345 C ARG X 26 -1.504 -12.674 -1.804 1.00 0.00 C ATOM 346 O ARG X 26 -0.483 -12.672 -2.492 1.00 0.00 O ATOM 347 CB ARG X 26 -3.249 -14.435 -2.187 1.00 0.00 C ATOM 348 CG ARG X 26 -2.871 -14.574 -3.658 1.00 0.00 C ATOM 349 CD ARG X 26 -2.045 -15.826 -3.936 1.00 0.00 C ATOM 350 NE ARG X 26 -0.801 -15.872 -3.164 1.00 0.00 N ATOM 351 CZ ARG X 26 0.140 -16.801 -3.318 1.00 0.00 C ATOM 352 NH1 ARG X 26 0.030 -17.715 -4.273 1.00 0.00 N ATOM 353 NH2 ARG X 26 1.194 -16.813 -2.516 1.00 0.00 N ATOM 0 H ARG X 26 -3.551 -13.931 0.215 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.317 -14.748 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -3.624 -15.393 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -4.066 -13.719 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -3.778 -14.601 -4.261 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -2.307 -13.695 -3.969 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -2.643 -16.708 -3.705 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -1.809 -15.870 -4.999 1.00 0.00 H new ATOM 0 HE ARG X 26 -0.646 -15.146 -2.464 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -0.779 -17.709 -4.894 1.00 0.00 H new ATOM 0 HH12 ARG X 26 0.754 -18.424 -4.386 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.284 -16.111 -1.781 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.916 -17.524 -2.633 1.00 0.00 H new ATOM 367 N GLY X 27 -2.152 -11.570 -1.462 1.00 0.00 N ATOM 368 CA GLY X 27 -1.684 -10.271 -1.890 1.00 0.00 C ATOM 369 C GLY X 27 -2.351 -9.150 -1.123 1.00 0.00 C ATOM 370 O GLY X 27 -2.644 -9.291 0.067 1.00 0.00 O ATOM 0 H GLY X 27 -2.998 -11.553 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.604 -10.211 -1.754 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.879 -10.148 -2.955 1.00 0.00 H new ATOM 374 N GLY X 28 -2.601 -8.041 -1.799 1.00 0.00 N ATOM 375 CA GLY X 28 -3.237 -6.912 -1.161 1.00 0.00 C ATOM 376 C GLY X 28 -3.345 -5.721 -2.085 1.00 0.00 C ATOM 377 O GLY X 28 -2.399 -5.403 -2.806 1.00 0.00 O ATOM 0 H GLY X 28 -2.373 -7.903 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.233 -7.200 -0.825 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.670 -6.631 -0.274 1.00 0.00 H new ATOM 381 N TYR X 29 -4.490 -5.058 -2.062 1.00 0.00 N ATOM 382 CA TYR X 29 -4.706 -3.889 -2.898 1.00 0.00 C ATOM 383 C TYR X 29 -4.773 -2.637 -2.043 1.00 0.00 C ATOM 384 O TYR X 29 -5.080 -2.702 -0.851 1.00 0.00 O ATOM 385 CB TYR X 29 -5.979 -4.032 -3.752 1.00 0.00 C ATOM 386 CG TYR X 29 -7.250 -4.381 -2.990 1.00 0.00 C ATOM 387 CD1 TYR X 29 -7.842 -3.496 -2.089 1.00 0.00 C ATOM 388 CD2 TYR X 29 -7.867 -5.606 -3.191 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.009 -3.829 -1.422 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.025 -5.947 -2.522 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.592 -5.057 -1.640 1.00 0.00 C ATOM 392 OH TYR X 29 -10.751 -5.391 -0.978 1.00 0.00 O ATOM 0 H TYR X 29 -5.284 -5.310 -1.473 1.00 0.00 H new ATOM 0 HA TYR X 29 -3.861 -3.804 -3.581 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -6.143 -3.096 -4.286 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -5.805 -4.802 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -7.383 -2.535 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.432 -6.309 -3.886 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.460 -3.129 -0.734 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.484 -6.910 -2.691 1.00 0.00 H new ATOM 0 HH TYR X 29 -11.032 -6.291 -1.245 1.00 0.00 H new ATOM 402 N CYS X 30 -4.488 -1.500 -2.647 1.00 0.00 N ATOM 403 CA CYS X 30 -4.535 -0.245 -1.930 1.00 0.00 C ATOM 404 C CYS X 30 -5.975 0.137 -1.651 1.00 0.00 C ATOM 405 O CYS X 30 -6.712 0.498 -2.567 1.00 0.00 O ATOM 406 CB CYS X 30 -3.864 0.869 -2.729 1.00 0.00 C ATOM 407 SG CYS X 30 -2.249 1.375 -2.072 1.00 0.00 S ATOM 0 H CYS X 30 -4.223 -1.421 -3.629 1.00 0.00 H new ATOM 0 HA CYS X 30 -3.997 -0.373 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -3.738 0.538 -3.760 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -4.524 1.736 -2.750 1.00 0.00 H new ATOM 0 HG CYS X 30 -2.062 0.824 -0.909 1.00 0.00 H new ATOM 412 N ASN X 31 -6.371 0.074 -0.389 1.00 0.00 N ATOM 413 CA ASN X 31 -7.722 0.448 -0.025 1.00 0.00 C ATOM 414 C ASN X 31 -7.881 1.946 -0.241 1.00 0.00 C ATOM 415 O ASN X 31 -6.889 2.682 -0.250 1.00 0.00 O ATOM 416 CB ASN X 31 -8.070 0.041 1.418 1.00 0.00 C ATOM 417 CG ASN X 31 -7.167 0.654 2.483 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.788 1.823 2.416 1.00 0.00 O ATOM 419 ND2 ASN X 31 -6.840 -0.132 3.493 1.00 0.00 N ATOM 0 H ASN X 31 -5.783 -0.228 0.388 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.425 -0.091 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.101 0.328 1.625 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.020 -1.045 1.498 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -6.256 0.225 4.249 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -7.172 -1.096 3.517 1.00 0.00 H new ATOM 426 N SER X 32 -9.102 2.392 -0.463 1.00 0.00 N ATOM 427 CA SER X 32 -9.363 3.798 -0.727 1.00 0.00 C ATOM 428 C SER X 32 -8.844 4.712 0.378 1.00 0.00 C ATOM 429 O SER X 32 -8.477 5.859 0.112 1.00 0.00 O ATOM 430 CB SER X 32 -10.855 4.029 -0.956 1.00 0.00 C ATOM 431 OG SER X 32 -11.316 3.288 -2.072 1.00 0.00 O ATOM 0 H SER X 32 -9.933 1.801 -0.466 1.00 0.00 H new ATOM 0 HA SER X 32 -8.815 4.057 -1.633 1.00 0.00 H new ATOM 0 HB2 SER X 32 -11.413 3.738 -0.066 1.00 0.00 H new ATOM 0 HB3 SER X 32 -11.042 5.091 -1.117 1.00 0.00 H new ATOM 0 HG SER X 32 -12.274 3.450 -2.199 1.00 0.00 H new ATOM 437 N LYS X 33 -8.794 4.207 1.603 1.00 0.00 N ATOM 438 CA LYS X 33 -8.297 4.989 2.732 1.00 0.00 C ATOM 439 C LYS X 33 -6.803 5.298 2.577 1.00 0.00 C ATOM 440 O LYS X 33 -6.232 6.040 3.380 1.00 0.00 O ATOM 441 CB LYS X 33 -8.546 4.249 4.046 1.00 0.00 C ATOM 442 CG LYS X 33 -10.018 4.060 4.373 1.00 0.00 C ATOM 443 CD LYS X 33 -10.204 3.365 5.712 1.00 0.00 C ATOM 444 CE LYS X 33 -9.683 4.215 6.860 1.00 0.00 C ATOM 445 NZ LYS X 33 -9.661 3.466 8.143 1.00 0.00 N ATOM 0 H LYS X 33 -9.091 3.261 1.842 1.00 0.00 H new ATOM 0 HA LYS X 33 -8.841 5.933 2.749 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.065 3.272 3.999 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -8.071 4.799 4.858 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -10.515 5.030 4.393 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -10.494 3.473 3.588 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -11.261 3.151 5.868 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -9.683 2.408 5.701 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -8.677 4.562 6.626 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -10.309 5.101 6.968 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -9.299 4.082 8.899 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -10.625 3.156 8.381 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -9.043 2.635 8.049 1.00 0.00 H new ATOM 459 N ALA X 34 -6.189 4.716 1.541 1.00 0.00 N ATOM 460 CA ALA X 34 -4.768 4.898 1.238 1.00 0.00 C ATOM 461 C ALA X 34 -3.901 4.292 2.332 1.00 0.00 C ATOM 462 O ALA X 34 -2.876 4.854 2.724 1.00 0.00 O ATOM 463 CB ALA X 34 -4.435 6.371 1.029 1.00 0.00 C ATOM 0 H ALA X 34 -6.670 4.101 0.885 1.00 0.00 H new ATOM 0 HA ALA X 34 -4.553 4.374 0.307 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -3.373 6.476 0.806 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -5.021 6.762 0.197 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -4.672 6.930 1.934 1.00 0.00 H new ATOM 469 N VAL X 35 -4.328 3.142 2.822 1.00 0.00 N ATOM 470 CA VAL X 35 -3.610 2.441 3.873 1.00 0.00 C ATOM 471 C VAL X 35 -3.190 1.057 3.394 1.00 0.00 C ATOM 472 O VAL X 35 -2.327 0.420 4.005 1.00 0.00 O ATOM 473 CB VAL X 35 -4.473 2.295 5.151 1.00 0.00 C ATOM 474 CG1 VAL X 35 -3.650 1.759 6.314 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.115 3.620 5.523 1.00 0.00 C ATOM 0 H VAL X 35 -5.175 2.670 2.506 1.00 0.00 H new ATOM 0 HA VAL X 35 -2.727 3.033 4.115 1.00 0.00 H new ATOM 0 HB VAL X 35 -5.263 1.576 4.936 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -4.283 1.668 7.196 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -3.247 0.780 6.054 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -2.830 2.445 6.526 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -5.716 3.493 6.423 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -4.338 4.362 5.707 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -5.752 3.958 4.706 1.00 0.00 H new ATOM 485 N CYS X 36 -3.828 0.592 2.308 1.00 0.00 N ATOM 486 CA CYS X 36 -3.557 -0.741 1.744 1.00 0.00 C ATOM 487 C CYS X 36 -4.238 -1.810 2.594 1.00 0.00 C ATOM 488 O CYS X 36 -4.333 -1.682 3.814 1.00 0.00 O ATOM 489 CB CYS X 36 -2.056 -1.041 1.648 1.00 0.00 C ATOM 490 SG CYS X 36 -1.106 0.154 0.660 1.00 0.00 S ATOM 0 H CYS X 36 -4.538 1.121 1.801 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.959 -0.752 0.731 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -1.640 -1.072 2.655 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.924 -2.034 1.218 1.00 0.00 H new ATOM 495 N VAL X 37 -4.735 -2.846 1.951 1.00 0.00 N ATOM 496 CA VAL X 37 -5.429 -3.906 2.656 1.00 0.00 C ATOM 497 C VAL X 37 -5.003 -5.273 2.124 1.00 0.00 C ATOM 498 O VAL X 37 -4.880 -5.475 0.916 1.00 0.00 O ATOM 499 CB VAL X 37 -6.955 -3.720 2.510 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.370 -3.887 1.080 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.736 -4.672 3.392 1.00 0.00 C ATOM 0 H VAL X 37 -4.672 -2.978 0.942 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.167 -3.857 3.713 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.185 -2.706 2.837 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -8.448 -3.753 0.996 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -6.863 -3.144 0.465 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.101 -4.886 0.737 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.804 -4.503 3.254 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.494 -5.700 3.122 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.473 -4.500 4.436 1.00 0.00 H new ATOM 511 N CYS X 38 -4.764 -6.199 3.033 1.00 0.00 N ATOM 512 CA CYS X 38 -4.341 -7.543 2.670 1.00 0.00 C ATOM 513 C CYS X 38 -5.535 -8.387 2.234 1.00 0.00 C ATOM 514 O CYS X 38 -6.634 -8.246 2.776 1.00 0.00 O ATOM 515 CB CYS X 38 -3.644 -8.200 3.860 1.00 0.00 C ATOM 516 SG CYS X 38 -2.225 -7.260 4.515 1.00 0.00 S ATOM 0 H CYS X 38 -4.856 -6.045 4.037 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.646 -7.476 1.833 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -4.371 -8.340 4.659 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.302 -9.191 3.563 1.00 0.00 H new ATOM 521 N ARG X 39 -5.323 -9.271 1.266 1.00 0.00 N ATOM 522 CA ARG X 39 -6.389 -10.139 0.781 1.00 0.00 C ATOM 523 C ARG X 39 -5.846 -11.518 0.432 1.00 0.00 C ATOM 524 O ARG X 39 -4.687 -11.663 0.037 1.00 0.00 O ATOM 525 CB ARG X 39 -7.105 -9.531 -0.434 1.00 0.00 C ATOM 526 CG ARG X 39 -6.198 -9.252 -1.622 1.00 0.00 C ATOM 527 CD ARG X 39 -7.005 -8.972 -2.879 1.00 0.00 C ATOM 528 NE ARG X 39 -6.160 -8.566 -4.003 1.00 0.00 N ATOM 529 CZ ARG X 39 -6.630 -8.135 -5.174 1.00 0.00 C ATOM 530 NH1 ARG X 39 -7.942 -8.096 -5.398 1.00 0.00 N ATOM 531 NH2 ARG X 39 -5.786 -7.751 -6.124 1.00 0.00 N ATOM 0 H ARG X 39 -4.424 -9.405 0.802 1.00 0.00 H new ATOM 0 HA ARG X 39 -7.117 -10.239 1.586 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -7.899 -10.208 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -7.583 -8.600 -0.130 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -5.558 -8.398 -1.401 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -5.543 -10.107 -1.791 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -7.567 -9.865 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -7.733 -8.188 -2.673 1.00 0.00 H new ATOM 0 HE ARG X 39 -5.148 -8.616 -3.883 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -8.592 -8.397 -4.672 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -8.297 -7.765 -6.295 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -4.780 -7.786 -5.957 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -6.143 -7.421 -7.021 1.00 0.00 H new ATOM 545 N ASN X 40 -6.690 -12.526 0.589 1.00 0.00 N ATOM 546 CA ASN X 40 -6.321 -13.905 0.301 1.00 0.00 C ATOM 547 C ASN X 40 -7.581 -14.734 0.092 1.00 0.00 C ATOM 548 O ASN X 40 -7.468 -15.914 -0.294 1.00 0.00 O ATOM 549 CB ASN X 40 -5.484 -14.505 1.441 1.00 0.00 C ATOM 550 CG ASN X 40 -6.305 -14.834 2.675 1.00 0.00 C ATOM 551 OD1 ASN X 40 -6.924 -13.963 3.285 1.00 0.00 O ATOM 552 ND2 ASN X 40 -6.300 -16.098 3.063 1.00 0.00 N ATOM 553 OXT ASN X 40 -8.686 -14.188 0.307 1.00 0.00 O ATOM 0 H ASN X 40 -7.648 -12.413 0.919 1.00 0.00 H new ATOM 0 HA ASN X 40 -5.716 -13.918 -0.605 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -4.994 -15.412 1.086 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -4.696 -13.803 1.713 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -6.821 -16.379 3.894 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -5.775 -16.793 2.532 1.00 0.00 H new