USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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+ -134:sc= -8.65! (180deg=-12.5!) USER MOD Single : A 21 ASN : amide:sc= 0.0271 K(o=0.027,f=-0.72) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 171:sc= -0.502 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 46 ASN : amide:sc= -4.46! C(o=-4.5!,f=-9.6!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.414 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.227 -1.043 -2.434 1.00 0.00 N ATOM 195 CA ARG A 12 -1.041 -1.879 -2.325 1.00 0.00 C ATOM 196 C ARG A 12 0.198 -1.008 -2.101 1.00 0.00 C ATOM 197 O ARG A 12 0.890 -0.614 -3.039 1.00 0.00 O ATOM 198 CB ARG A 12 -0.935 -2.770 -3.570 1.00 0.00 C ATOM 199 CG ARG A 12 -1.988 -3.870 -3.590 1.00 0.00 C ATOM 200 CD ARG A 12 -2.482 -4.152 -5.000 1.00 0.00 C ATOM 201 NE ARG A 12 -3.755 -4.871 -4.999 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.894 -6.156 -5.327 1.00 0.00 C ATOM 203 NH1 ARG A 12 -2.840 -6.884 -5.679 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.094 -6.717 -5.296 1.00 0.00 N ATOM 0 HA ARG A 12 -1.115 -2.537 -1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.040 -2.155 -4.463 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.057 -3.220 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.570 -4.781 -3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.830 -3.579 -2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.597 -3.212 -5.539 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.735 -4.738 -5.536 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.593 -4.355 -4.729 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.912 -6.461 -5.700 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.959 -7.866 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.908 -6.166 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.204 -7.700 -5.546 1.00 0.00 H new ATOM 218 N ILE A 13 0.425 -0.685 -0.825 1.00 0.00 N ATOM 219 CA ILE A 13 1.521 0.177 -0.380 1.00 0.00 C ATOM 220 C ILE A 13 1.059 1.629 -0.397 1.00 0.00 C ATOM 221 O ILE A 13 0.816 2.198 -1.460 1.00 0.00 O ATOM 222 CB ILE A 13 2.812 0.079 -1.224 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.230 -1.362 -1.495 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.941 0.803 -0.501 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.534 -2.146 -0.242 1.00 0.00 C ATOM 0 H ILE A 13 -0.159 -1.022 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 13 1.773 -0.172 0.621 1.00 0.00 H new ATOM 0 HB ILE A 13 2.606 0.544 -2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.435 -1.865 -2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.111 -1.362 -2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.854 0.736 -1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.673 1.851 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.105 0.341 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.824 -3.162 -0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.350 -1.666 0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.648 -2.177 0.392 1.00 0.00 H new ATOM 237 N VAL A 14 0.928 2.224 0.781 1.00 0.00 N ATOM 238 CA VAL A 14 0.486 3.614 0.883 1.00 0.00 C ATOM 239 C VAL A 14 1.666 4.557 1.097 1.00 0.00 C ATOM 240 O VAL A 14 1.561 5.755 0.838 1.00 0.00 O ATOM 241 CB VAL A 14 -0.554 3.813 2.019 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.293 2.851 3.154 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.555 5.245 2.543 1.00 0.00 C ATOM 0 H VAL A 14 1.119 1.772 1.675 1.00 0.00 H new ATOM 0 HA VAL A 14 0.006 3.856 -0.065 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.537 3.610 1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.032 3.006 3.940 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.364 1.827 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.705 3.024 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.296 5.342 3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.432 5.489 2.937 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.801 5.929 1.731 1.00 0.00 H new ATOM 253 N ASP A 15 2.790 4.021 1.559 1.00 0.00 N ATOM 254 CA ASP A 15 3.968 4.852 1.790 1.00 0.00 C ATOM 255 C ASP A 15 5.201 3.989 1.962 1.00 0.00 C ATOM 256 O ASP A 15 5.099 2.773 2.021 1.00 0.00 O ATOM 257 CB ASP A 15 3.772 5.735 3.021 1.00 0.00 C ATOM 258 CG ASP A 15 4.518 7.050 2.913 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.717 7.528 1.776 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.903 7.603 3.965 1.00 0.00 O ATOM 0 H ASP A 15 2.911 3.032 1.778 1.00 0.00 H new ATOM 0 HA ASP A 15 4.107 5.493 0.920 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.709 5.934 3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.112 5.199 3.907 1.00 0.00 H new ATOM 265 N GLU A 16 6.373 4.603 1.981 1.00 0.00 N ATOM 266 CA GLU A 16 7.603 3.837 2.099 1.00 0.00 C ATOM 267 C GLU A 16 8.717 4.651 2.753 1.00 0.00 C ATOM 268 O GLU A 16 8.835 5.857 2.538 1.00 0.00 O ATOM 269 CB GLU A 16 8.037 3.339 0.714 1.00 0.00 C ATOM 270 CG GLU A 16 7.326 4.040 -0.430 1.00 0.00 C ATOM 271 CD GLU A 16 7.508 5.546 -0.399 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.647 6.001 -0.162 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.512 6.269 -0.613 1.00 0.00 O ATOM 0 H GLU A 16 6.499 5.613 1.917 1.00 0.00 H new ATOM 0 HA GLU A 16 7.409 2.981 2.745 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.112 3.482 0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.849 2.267 0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.701 3.652 -1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.262 3.806 -0.389 1.00 0.00 H new ATOM 280 N LYS A 17 9.567 3.959 3.505 1.00 0.00 N ATOM 281 CA LYS A 17 10.712 4.571 4.152 1.00 0.00 C ATOM 282 C LYS A 17 11.998 3.976 3.614 1.00 0.00 C ATOM 283 O LYS A 17 12.276 2.775 3.803 1.00 0.00 O ATOM 284 CB LYS A 17 10.719 4.357 5.654 1.00 0.00 C ATOM 285 CG LYS A 17 10.014 5.444 6.451 1.00 0.00 C ATOM 286 CD LYS A 17 8.690 4.978 7.048 1.00 0.00 C ATOM 287 CE LYS A 17 8.601 3.464 7.200 1.00 0.00 C ATOM 288 NZ LYS A 17 8.192 2.801 5.925 1.00 0.00 N ATOM 0 H LYS A 17 9.477 2.958 3.680 1.00 0.00 H new ATOM 0 HA LYS A 17 10.641 5.638 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.247 3.399 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.753 4.288 5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.670 5.782 7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.833 6.302 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.555 5.443 8.024 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.872 5.322 6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.567 3.073 7.519 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.884 3.219 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.451 2.098 6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.825 3.515 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.015 2.327 5.500 1.00 0.00 H new ATOM 302 N LEU A 18 12.781 4.831 2.984 1.00 0.00 N ATOM 303 CA LEU A 18 14.066 4.462 2.432 1.00 0.00 C ATOM 304 C LEU A 18 15.155 4.727 3.457 1.00 0.00 C ATOM 305 O LEU A 18 14.888 5.242 4.543 1.00 0.00 O ATOM 306 CB LEU A 18 14.371 5.247 1.150 1.00 0.00 C ATOM 307 CG LEU A 18 13.167 5.565 0.263 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.580 6.485 -0.876 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.553 4.283 -0.282 1.00 0.00 C ATOM 0 H LEU A 18 12.538 5.811 2.841 1.00 0.00 H new ATOM 0 HA LEU A 18 14.035 3.401 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.853 6.185 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.092 4.680 0.562 1.00 0.00 H new ATOM 0 HG LEU A 18 12.416 6.075 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.713 6.703 -1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.976 7.414 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.347 5.997 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.697 4.528 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.296 3.746 -0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.226 3.655 0.547 1.00 0.00 H new ATOM 321 N ASP A 19 16.385 4.418 3.088 1.00 0.00 N ATOM 322 CA ASP A 19 17.529 4.667 3.959 1.00 0.00 C ATOM 323 C ASP A 19 18.507 5.624 3.270 1.00 0.00 C ATOM 324 O ASP A 19 18.253 6.077 2.155 1.00 0.00 O ATOM 325 CB ASP A 19 18.223 3.350 4.309 1.00 0.00 C ATOM 326 CG ASP A 19 18.476 2.484 3.091 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.256 2.968 1.961 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.897 1.321 3.267 1.00 0.00 O ATOM 0 H ASP A 19 16.622 3.994 2.191 1.00 0.00 H new ATOM 0 HA ASP A 19 17.181 5.127 4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.171 3.563 4.802 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.610 2.798 5.022 1.00 0.00 H new ATOM 333 N ARG A 20 19.641 5.904 3.915 1.00 0.00 N ATOM 334 CA ARG A 20 20.656 6.785 3.317 1.00 0.00 C ATOM 335 C ARG A 20 21.273 6.121 2.080 1.00 0.00 C ATOM 336 O ARG A 20 22.017 6.743 1.320 1.00 0.00 O ATOM 337 CB ARG A 20 21.754 7.132 4.331 1.00 0.00 C ATOM 338 CG ARG A 20 22.134 5.986 5.257 1.00 0.00 C ATOM 339 CD ARG A 20 21.722 6.268 6.697 1.00 0.00 C ATOM 340 NE ARG A 20 20.384 6.855 6.786 1.00 0.00 N ATOM 341 CZ ARG A 20 19.295 6.190 7.171 1.00 0.00 C ATOM 342 NH1 ARG A 20 19.365 4.906 7.502 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.127 6.816 7.226 1.00 0.00 N ATOM 0 H ARG A 20 19.881 5.542 4.838 1.00 0.00 H new ATOM 0 HA ARG A 20 20.164 7.711 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.643 7.457 3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.422 7.977 4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.657 5.068 4.915 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.211 5.822 5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.748 5.340 7.269 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.444 6.944 7.154 1.00 0.00 H new ATOM 0 HE ARG A 20 20.278 7.838 6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.260 4.417 7.463 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.524 4.408 7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.065 7.802 6.974 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.291 6.311 7.520 1.00 0.00 H new ATOM 357 N ASN A 21 20.932 4.853 1.899 1.00 0.00 N ATOM 358 CA ASN A 21 21.396 4.066 0.787 1.00 0.00 C ATOM 359 C ASN A 21 20.499 4.311 -0.415 1.00 0.00 C ATOM 360 O ASN A 21 20.778 3.860 -1.526 1.00 0.00 O ATOM 361 CB ASN A 21 21.380 2.596 1.175 1.00 0.00 C ATOM 362 CG ASN A 21 22.420 2.264 2.219 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.514 2.830 2.231 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.079 1.341 3.107 1.00 0.00 N ATOM 0 H ASN A 21 20.317 4.344 2.534 1.00 0.00 H new ATOM 0 HA ASN A 21 22.415 4.352 0.526 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.392 2.334 1.554 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.553 1.987 0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 21 22.735 1.072 3.841 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.161 0.900 3.057 1.00 0.00 H new ATOM 371 N GLY A 22 19.412 5.034 -0.168 1.00 0.00 N ATOM 372 CA GLY A 22 18.465 5.346 -1.202 1.00 0.00 C ATOM 373 C GLY A 22 17.560 4.176 -1.503 1.00 0.00 C ATOM 374 O GLY A 22 16.716 4.238 -2.397 1.00 0.00 O ATOM 0 H GLY A 22 19.175 5.412 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.863 6.202 -0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.998 5.636 -2.108 1.00 0.00 H new ATOM 378 N ALA A 23 17.742 3.107 -0.744 1.00 0.00 N ATOM 379 CA ALA A 23 16.975 1.915 -0.892 1.00 0.00 C ATOM 380 C ALA A 23 15.853 1.900 0.120 1.00 0.00 C ATOM 381 O ALA A 23 15.641 2.854 0.860 1.00 0.00 O ATOM 382 CB ALA A 23 17.882 0.710 -0.707 1.00 0.00 C ATOM 0 H ALA A 23 18.440 3.059 -0.002 1.00 0.00 H new ATOM 0 HA ALA A 23 16.538 1.878 -1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.300 -0.204 -0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.673 0.731 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.325 0.738 0.288 1.00 0.00 H new ATOM 388 N VAL A 24 15.129 0.821 0.123 1.00 0.00 N ATOM 389 CA VAL A 24 13.997 0.665 1.012 1.00 0.00 C ATOM 390 C VAL A 24 14.452 0.277 2.408 1.00 0.00 C ATOM 391 O VAL A 24 15.648 0.166 2.672 1.00 0.00 O ATOM 392 CB VAL A 24 13.028 -0.383 0.429 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.589 -0.125 0.870 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.144 -0.370 -1.094 1.00 0.00 C ATOM 0 H VAL A 24 15.299 0.021 -0.486 1.00 0.00 H new ATOM 0 HA VAL A 24 13.475 1.618 1.096 1.00 0.00 H new ATOM 0 HB VAL A 24 13.301 -1.368 0.808 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.935 -0.883 0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.528 -0.168 1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.275 0.861 0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.463 -1.108 -1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.886 0.620 -1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.167 -0.613 -1.383 1.00 0.00 H new ATOM 404 N LYS A 25 13.491 0.042 3.279 1.00 0.00 N ATOM 405 CA LYS A 25 13.749 -0.357 4.644 1.00 0.00 C ATOM 406 C LYS A 25 12.436 -0.760 5.281 1.00 0.00 C ATOM 407 O LYS A 25 12.353 -1.756 5.998 1.00 0.00 O ATOM 408 CB LYS A 25 14.367 0.782 5.445 1.00 0.00 C ATOM 409 CG LYS A 25 15.872 0.892 5.282 1.00 0.00 C ATOM 410 CD LYS A 25 16.572 1.036 6.624 1.00 0.00 C ATOM 411 CE LYS A 25 16.653 -0.295 7.356 1.00 0.00 C ATOM 412 NZ LYS A 25 18.062 -0.699 7.618 1.00 0.00 N ATOM 0 H LYS A 25 12.499 0.124 3.054 1.00 0.00 H new ATOM 0 HA LYS A 25 14.453 -1.190 4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.907 1.722 5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.133 0.642 6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.248 0.008 4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.109 1.751 4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.577 1.430 6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.036 1.759 7.239 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.114 -0.223 8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.158 -1.065 6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.074 -1.611 8.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.570 -0.792 6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.527 0.024 8.204 1.00 0.00 H new ATOM 426 N LEU A 26 11.402 0.035 5.005 1.00 0.00 N ATOM 427 CA LEU A 26 10.074 -0.232 5.560 1.00 0.00 C ATOM 428 C LEU A 26 8.970 0.298 4.652 1.00 0.00 C ATOM 429 O LEU A 26 9.219 1.148 3.814 1.00 0.00 O ATOM 430 CB LEU A 26 9.963 0.449 6.921 1.00 0.00 C ATOM 431 CG LEU A 26 10.032 -0.479 8.127 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.465 0.298 9.362 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.685 -1.146 8.358 1.00 0.00 C ATOM 0 H LEU A 26 11.456 0.860 4.408 1.00 0.00 H new ATOM 0 HA LEU A 26 9.952 -1.311 5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.762 1.186 7.005 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.021 0.995 6.959 1.00 0.00 H new ATOM 0 HG LEU A 26 10.770 -1.257 7.931 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.511 -0.375 10.218 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.449 0.735 9.191 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.746 1.092 9.563 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.749 -1.806 9.223 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.928 -0.383 8.539 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.411 -1.727 7.478 1.00 0.00 H new ATOM 445 N TYR A 27 7.743 -0.197 4.818 1.00 0.00 N ATOM 446 CA TYR A 27 6.615 0.269 4.003 1.00 0.00 C ATOM 447 C TYR A 27 5.369 0.460 4.862 1.00 0.00 C ATOM 448 O TYR A 27 5.184 -0.223 5.869 1.00 0.00 O ATOM 449 CB TYR A 27 6.245 -0.732 2.901 1.00 0.00 C ATOM 450 CG TYR A 27 7.259 -0.895 1.798 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.349 0.028 0.770 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.084 -2.003 1.761 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.249 -0.142 -0.267 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.980 -2.197 0.731 1.00 0.00 C ATOM 455 CZ TYR A 27 9.063 -1.262 -0.285 1.00 0.00 C ATOM 456 OH TYR A 27 9.952 -1.447 -1.316 1.00 0.00 O ATOM 0 H TYR A 27 7.504 -0.914 5.502 1.00 0.00 H new ATOM 0 HA TYR A 27 6.937 1.210 3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.077 -1.705 3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.299 -0.422 2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.706 0.895 0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.026 -2.732 2.555 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.316 0.593 -1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.612 -3.072 0.718 1.00 0.00 H new ATOM 0 HH TYR A 27 10.544 -2.199 -1.106 1.00 0.00 H new ATOM 466 N ARG A 28 4.501 1.356 4.415 1.00 0.00 N ATOM 467 CA ARG A 28 3.238 1.629 5.079 1.00 0.00 C ATOM 468 C ARG A 28 2.098 1.112 4.226 1.00 0.00 C ATOM 469 O ARG A 28 2.020 1.432 3.024 1.00 0.00 O ATOM 470 CB ARG A 28 3.037 3.124 5.307 1.00 0.00 C ATOM 471 CG ARG A 28 1.711 3.464 5.973 1.00 0.00 C ATOM 472 CD ARG A 28 1.614 4.946 6.281 1.00 0.00 C ATOM 473 NE ARG A 28 0.245 5.440 6.174 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.159 6.615 6.652 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.699 7.421 7.263 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.424 6.984 6.516 1.00 0.00 N ATOM 0 H ARG A 28 4.656 1.916 3.577 1.00 0.00 H new ATOM 0 HA ARG A 28 3.255 1.128 6.047 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.852 3.502 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.096 3.641 4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.888 3.171 5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.607 2.891 6.894 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.988 5.132 7.288 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.254 5.501 5.595 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.443 4.850 5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.674 7.142 7.369 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.384 8.320 7.627 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.087 6.368 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.735 7.884 6.882 1.00 0.00 H new ATOM 490 N ILE A 29 1.228 0.323 4.866 1.00 0.00 N ATOM 491 CA ILE A 29 0.060 -0.273 4.211 1.00 0.00 C ATOM 492 C ILE A 29 -1.241 0.165 4.891 1.00 0.00 C ATOM 493 O ILE A 29 -1.463 -0.132 6.063 1.00 0.00 O ATOM 494 CB ILE A 29 0.130 -1.813 4.252 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.480 -2.304 3.704 1.00 0.00 C ATOM 496 CG2 ILE A 29 -1.043 -2.425 3.493 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.489 -2.604 2.220 1.00 0.00 C ATOM 0 H ILE A 29 1.314 0.080 5.853 1.00 0.00 H new ATOM 0 HA ILE A 29 0.068 0.072 3.177 1.00 0.00 H new ATOM 0 HB ILE A 29 0.055 -2.140 5.289 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.238 -1.549 3.913 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.770 -3.205 4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.975 -3.512 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.979 -2.102 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.014 -2.098 2.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.481 -2.944 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.759 -3.383 2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.233 -1.701 1.665 1.00 0.00 H new ATOM 509 N ARG A 30 -2.110 0.838 4.142 1.00 0.00 N ATOM 510 CA ARG A 30 -3.392 1.294 4.673 1.00 0.00 C ATOM 511 C ARG A 30 -4.483 0.246 4.464 1.00 0.00 C ATOM 512 O ARG A 30 -4.362 -0.634 3.612 1.00 0.00 O ATOM 513 CB ARG A 30 -3.801 2.612 4.012 1.00 0.00 C ATOM 514 CG ARG A 30 -5.001 3.280 4.667 1.00 0.00 C ATOM 515 CD ARG A 30 -4.979 4.787 4.461 1.00 0.00 C ATOM 516 NE ARG A 30 -6.105 5.246 3.651 1.00 0.00 N ATOM 517 CZ ARG A 30 -6.143 5.169 2.322 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.121 4.649 1.652 1.00 0.00 N ATOM 519 NH2 ARG A 30 -7.204 5.614 1.660 1.00 0.00 N ATOM 0 H ARG A 30 -1.950 1.080 3.164 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.272 1.452 5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.955 3.299 4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.028 2.426 2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.920 2.868 4.251 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.006 3.057 5.734 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.003 5.286 5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.045 5.073 3.978 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.909 5.649 4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.303 4.307 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.155 4.592 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.991 6.015 2.169 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.232 5.554 0.642 1.00 0.00 H new ATOM 668 N ASP A 39 -3.335 2.465 10.251 1.00 0.00 N ATOM 669 CA ASP A 39 -2.603 1.618 9.313 1.00 0.00 C ATOM 670 C ASP A 39 -1.394 1.034 10.032 1.00 0.00 C ATOM 671 O ASP A 39 -1.092 1.448 11.152 1.00 0.00 O ATOM 672 CB ASP A 39 -2.149 2.440 8.098 1.00 0.00 C ATOM 673 CG ASP A 39 -1.586 3.793 8.496 1.00 0.00 C ATOM 674 OD1 ASP A 39 -2.377 4.664 8.919 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.355 3.979 8.386 1.00 0.00 O ATOM 0 HA ASP A 39 -3.249 0.815 8.958 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.392 1.882 7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.993 2.584 7.424 1.00 0.00 H new ATOM 680 N THR A 40 -0.681 0.097 9.414 1.00 0.00 N ATOM 681 CA THR A 40 0.496 -0.482 10.050 1.00 0.00 C ATOM 682 C THR A 40 1.657 -0.536 9.069 1.00 0.00 C ATOM 683 O THR A 40 1.470 -0.413 7.857 1.00 0.00 O ATOM 684 CB THR A 40 0.204 -1.888 10.591 1.00 0.00 C ATOM 685 OG1 THR A 40 1.352 -2.716 10.501 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.929 -2.596 9.877 1.00 0.00 C ATOM 0 H THR A 40 -0.894 -0.273 8.487 1.00 0.00 H new ATOM 0 HA THR A 40 0.766 0.157 10.890 1.00 0.00 H new ATOM 0 HB THR A 40 -0.090 -1.730 11.629 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.142 -3.606 10.853 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.075 -3.583 10.316 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.845 -2.014 9.981 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.684 -2.701 8.820 1.00 0.00 H new ATOM 694 N TRP A 41 2.859 -0.703 9.605 1.00 0.00 N ATOM 695 CA TRP A 41 4.059 -0.753 8.794 1.00 0.00 C ATOM 696 C TRP A 41 4.662 -2.155 8.784 1.00 0.00 C ATOM 697 O TRP A 41 4.655 -2.866 9.790 1.00 0.00 O ATOM 698 CB TRP A 41 5.088 0.256 9.317 1.00 0.00 C ATOM 699 CG TRP A 41 4.547 1.651 9.428 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.661 2.118 10.354 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.854 2.757 8.574 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.397 3.449 10.126 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.122 3.865 9.038 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.678 2.912 7.462 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.194 5.115 8.423 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.753 4.149 6.850 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.014 5.239 7.332 1.00 0.00 C ATOM 0 H TRP A 41 3.025 -0.806 10.606 1.00 0.00 H new ATOM 0 HA TRP A 41 3.786 -0.494 7.771 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.440 -0.069 10.296 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.952 0.261 8.653 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.230 1.529 11.150 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.765 4.031 10.676 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.250 2.078 7.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.624 5.954 8.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.390 4.278 5.988 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.093 6.194 6.834 1.00 0.00 H new ATOM 718 N GLU A 42 5.205 -2.521 7.637 1.00 0.00 N ATOM 719 CA GLU A 42 5.844 -3.803 7.440 1.00 0.00 C ATOM 720 C GLU A 42 7.072 -3.661 6.546 1.00 0.00 C ATOM 721 O GLU A 42 7.066 -2.871 5.608 1.00 0.00 O ATOM 722 CB GLU A 42 4.875 -4.790 6.806 1.00 0.00 C ATOM 723 CG GLU A 42 3.410 -4.379 6.867 1.00 0.00 C ATOM 724 CD GLU A 42 2.477 -5.560 6.702 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.532 -6.211 5.633 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.696 -5.837 7.641 1.00 0.00 O ATOM 0 H GLU A 42 5.213 -1.927 6.808 1.00 0.00 H new ATOM 0 HA GLU A 42 6.153 -4.176 8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.154 -4.931 5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.987 -5.755 7.300 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.211 -3.891 7.821 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.207 -3.646 6.086 1.00 0.00 H new ATOM 733 N PRO A 43 8.145 -4.428 6.808 1.00 0.00 N ATOM 734 CA PRO A 43 9.359 -4.367 5.998 1.00 0.00 C ATOM 735 C PRO A 43 9.195 -5.049 4.638 1.00 0.00 C ATOM 736 O PRO A 43 8.267 -5.829 4.427 1.00 0.00 O ATOM 737 CB PRO A 43 10.419 -5.086 6.836 1.00 0.00 C ATOM 738 CG PRO A 43 9.750 -5.479 8.120 1.00 0.00 C ATOM 739 CD PRO A 43 8.264 -5.406 7.890 1.00 0.00 C ATOM 0 HA PRO A 43 9.624 -3.335 5.768 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.799 -5.963 6.312 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.272 -4.434 7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.044 -6.486 8.414 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.047 -4.811 8.928 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.852 -6.374 7.606 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.733 -5.084 8.785 1.00 0.00 H new ATOM 747 N PRO A 44 10.110 -4.754 3.697 1.00 0.00 N ATOM 748 CA PRO A 44 10.086 -5.305 2.324 1.00 0.00 C ATOM 749 C PRO A 44 10.201 -6.826 2.251 1.00 0.00 C ATOM 750 O PRO A 44 9.464 -7.490 1.523 1.00 0.00 O ATOM 751 CB PRO A 44 11.319 -4.668 1.691 1.00 0.00 C ATOM 752 CG PRO A 44 11.519 -3.430 2.473 1.00 0.00 C ATOM 753 CD PRO A 44 11.248 -3.843 3.881 1.00 0.00 C ATOM 0 HA PRO A 44 9.137 -5.088 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.186 -5.326 1.755 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.160 -4.452 0.635 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.532 -3.045 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.840 -2.641 2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 44 12.104 -4.341 4.336 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.997 -2.995 4.518 1.00 0.00 H new ATOM 761 N GLU A 45 11.167 -7.354 2.970 1.00 0.00 N ATOM 762 CA GLU A 45 11.438 -8.798 2.980 1.00 0.00 C ATOM 763 C GLU A 45 10.179 -9.645 3.219 1.00 0.00 C ATOM 764 O GLU A 45 10.105 -10.787 2.764 1.00 0.00 O ATOM 765 CB GLU A 45 12.495 -9.126 4.034 1.00 0.00 C ATOM 766 CG GLU A 45 13.787 -8.348 3.850 1.00 0.00 C ATOM 767 CD GLU A 45 14.830 -9.129 3.076 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.450 -9.854 2.132 1.00 0.00 O ATOM 769 OE2 GLU A 45 16.028 -9.014 3.412 1.00 0.00 O ATOM 0 H GLU A 45 11.791 -6.809 3.565 1.00 0.00 H new ATOM 0 HA GLU A 45 11.808 -9.055 1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.089 -8.915 5.024 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.713 -10.193 4.000 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.574 -7.415 3.327 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.189 -8.081 4.827 1.00 0.00 H new ATOM 776 N ASN A 46 9.193 -9.093 3.921 1.00 0.00 N ATOM 777 CA ASN A 46 7.961 -9.800 4.199 1.00 0.00 C ATOM 778 C ASN A 46 7.053 -9.761 2.988 1.00 0.00 C ATOM 779 O ASN A 46 6.180 -10.612 2.822 1.00 0.00 O ATOM 780 CB ASN A 46 7.229 -9.168 5.376 1.00 0.00 C ATOM 781 CG ASN A 46 8.140 -8.687 6.488 1.00 0.00 C ATOM 782 OD1 ASN A 46 9.346 -8.522 6.304 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.552 -8.449 7.655 1.00 0.00 N ATOM 0 H ASN A 46 9.231 -8.150 4.308 1.00 0.00 H new ATOM 0 HA ASN A 46 8.215 -10.832 4.442 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.641 -8.325 5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.527 -9.894 5.785 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.104 -8.115 8.445 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.549 -8.600 7.761 1.00 0.00 H new ATOM 790 N LEU A 47 7.267 -8.763 2.141 1.00 0.00 N ATOM 791 CA LEU A 47 6.472 -8.618 0.940 1.00 0.00 C ATOM 792 C LEU A 47 7.006 -9.515 -0.155 1.00 0.00 C ATOM 793 O LEU A 47 6.837 -9.228 -1.340 1.00 0.00 O ATOM 794 CB LEU A 47 6.468 -7.191 0.422 1.00 0.00 C ATOM 795 CG LEU A 47 6.896 -6.098 1.394 1.00 0.00 C ATOM 796 CD1 LEU A 47 7.142 -4.817 0.633 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.851 -5.868 2.469 1.00 0.00 C ATOM 0 H LEU A 47 7.983 -8.047 2.267 1.00 0.00 H new ATOM 0 HA LEU A 47 5.453 -8.898 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.123 -7.145 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.461 -6.960 0.075 1.00 0.00 H new ATOM 0 HG LEU A 47 7.814 -6.420 1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.448 -4.034 1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.929 -4.977 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.226 -4.514 0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.190 -5.082 3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.912 -5.567 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.699 -6.789 3.032 1.00 0.00 H new ATOM 809 N SER A 48 7.613 -10.620 0.235 1.00 0.00 N ATOM 810 CA SER A 48 8.129 -11.587 -0.730 1.00 0.00 C ATOM 811 C SER A 48 7.010 -12.553 -1.137 1.00 0.00 C ATOM 812 O SER A 48 7.259 -13.695 -1.522 1.00 0.00 O ATOM 813 CB SER A 48 9.301 -12.365 -0.130 1.00 0.00 C ATOM 814 OG SER A 48 8.856 -13.268 0.867 1.00 0.00 O ATOM 0 H SER A 48 7.763 -10.875 1.211 1.00 0.00 H new ATOM 0 HA SER A 48 8.484 -11.053 -1.612 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.819 -12.913 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.021 -11.669 0.300 1.00 0.00 H new ATOM 0 HG SER A 48 9.624 -13.754 1.234 1.00 0.00 H new ATOM 820 N GLY A 49 5.777 -12.058 -1.046 1.00 0.00 N ATOM 821 CA GLY A 49 4.593 -12.825 -1.405 1.00 0.00 C ATOM 822 C GLY A 49 3.482 -11.913 -1.909 1.00 0.00 C ATOM 823 O GLY A 49 2.515 -12.367 -2.520 1.00 0.00 O ATOM 0 H GLY A 49 5.574 -11.113 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.847 -13.554 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.243 -13.386 -0.539 1.00 0.00 H new ATOM 827 N CYS A 50 3.651 -10.613 -1.659 1.00 0.00 N ATOM 828 CA CYS A 50 2.720 -9.581 -2.074 1.00 0.00 C ATOM 829 C CYS A 50 3.076 -9.083 -3.472 1.00 0.00 C ATOM 830 O CYS A 50 2.862 -7.921 -3.816 1.00 0.00 O ATOM 831 CB CYS A 50 2.867 -8.435 -1.114 1.00 0.00 C ATOM 832 SG CYS A 50 2.745 -8.893 0.633 1.00 0.00 S ATOM 0 H CYS A 50 4.457 -10.249 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 50 1.704 -9.975 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.832 -7.958 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.100 -7.692 -1.335 1.00 0.00 H new ATOM 0 HG CYS A 50 2.888 -7.832 1.371 1.00 0.00 H new ATOM 838 N SER A 51 3.632 -9.983 -4.251 1.00 0.00 N ATOM 839 CA SER A 51 4.056 -9.699 -5.624 1.00 0.00 C ATOM 840 C SER A 51 3.075 -8.764 -6.331 1.00 0.00 C ATOM 841 O SER A 51 3.481 -7.806 -6.987 1.00 0.00 O ATOM 842 CB SER A 51 4.201 -11.001 -6.414 1.00 0.00 C ATOM 843 OG SER A 51 5.565 -11.316 -6.632 1.00 0.00 O ATOM 0 H SER A 51 3.809 -10.944 -3.957 1.00 0.00 H new ATOM 0 HA SER A 51 5.023 -9.198 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.719 -11.815 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.688 -10.908 -7.371 1.00 0.00 H new ATOM 0 HG SER A 51 5.631 -12.153 -7.137 1.00 0.00 H new ATOM 849 N ALA A 52 1.785 -9.038 -6.172 1.00 0.00 N ATOM 850 CA ALA A 52 0.752 -8.206 -6.777 1.00 0.00 C ATOM 851 C ALA A 52 0.763 -6.818 -6.147 1.00 0.00 C ATOM 852 O ALA A 52 0.862 -5.800 -6.840 1.00 0.00 O ATOM 853 CB ALA A 52 -0.615 -8.855 -6.613 1.00 0.00 C ATOM 0 H ALA A 52 1.431 -9.827 -5.631 1.00 0.00 H new ATOM 0 HA ALA A 52 0.960 -8.108 -7.843 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.376 -8.222 -7.070 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.615 -9.831 -7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.834 -8.978 -5.552 1.00 0.00 H new ATOM 859 N VAL A 53 0.665 -6.788 -4.823 1.00 0.00 N ATOM 860 CA VAL A 53 0.668 -5.536 -4.078 1.00 0.00 C ATOM 861 C VAL A 53 1.887 -4.701 -4.446 1.00 0.00 C ATOM 862 O VAL A 53 1.773 -3.528 -4.832 1.00 0.00 O ATOM 863 CB VAL A 53 0.661 -5.811 -2.552 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.543 -4.530 -1.738 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.460 -6.777 -2.190 1.00 0.00 C ATOM 0 H VAL A 53 0.582 -7.622 -4.241 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.233 -4.982 -4.340 1.00 0.00 H new ATOM 0 HB VAL A 53 1.619 -6.267 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.542 -4.773 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.388 -3.878 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.386 -4.020 -1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.451 -6.959 -1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.419 -6.345 -2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.314 -7.719 -2.719 1.00 0.00 H new ATOM 875 N LEU A 54 3.057 -5.317 -4.363 1.00 0.00 N ATOM 876 CA LEU A 54 4.284 -4.636 -4.721 1.00 0.00 C ATOM 877 C LEU A 54 4.189 -4.151 -6.153 1.00 0.00 C ATOM 878 O LEU A 54 4.734 -3.114 -6.500 1.00 0.00 O ATOM 879 CB LEU A 54 5.485 -5.575 -4.584 1.00 0.00 C ATOM 880 CG LEU A 54 5.825 -6.008 -3.160 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.076 -6.874 -3.154 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.010 -4.792 -2.266 1.00 0.00 C ATOM 0 H LEU A 54 3.179 -6.281 -4.053 1.00 0.00 H new ATOM 0 HA LEU A 54 4.423 -3.791 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.296 -6.467 -5.180 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.358 -5.084 -5.014 1.00 0.00 H new ATOM 0 HG LEU A 54 4.997 -6.599 -2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.305 -7.175 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.907 -7.761 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.913 -6.307 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.252 -5.118 -1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.822 -4.176 -2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.089 -4.209 -2.249 1.00 0.00 H new ATOM 894 N ALA A 55 3.496 -4.927 -6.978 1.00 0.00 N ATOM 895 CA ALA A 55 3.333 -4.601 -8.383 1.00 0.00 C ATOM 896 C ALA A 55 2.566 -3.304 -8.598 1.00 0.00 C ATOM 897 O ALA A 55 2.964 -2.491 -9.442 1.00 0.00 O ATOM 898 CB ALA A 55 2.649 -5.747 -9.119 1.00 0.00 C ATOM 0 H ALA A 55 3.036 -5.792 -6.692 1.00 0.00 H new ATOM 0 HA ALA A 55 4.333 -4.453 -8.792 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.534 -5.487 -10.171 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.255 -6.649 -9.032 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.667 -5.927 -8.681 1.00 0.00 H new ATOM 904 N GLU A 56 1.468 -3.078 -7.863 1.00 0.00 N ATOM 905 CA GLU A 56 0.733 -1.848 -8.075 1.00 0.00 C ATOM 906 C GLU A 56 1.600 -0.703 -7.595 1.00 0.00 C ATOM 907 O GLU A 56 1.658 0.352 -8.217 1.00 0.00 O ATOM 908 CB GLU A 56 -0.614 -1.834 -7.344 1.00 0.00 C ATOM 909 CG GLU A 56 -0.649 -0.897 -6.151 1.00 0.00 C ATOM 910 CD GLU A 56 -2.062 -0.614 -5.668 1.00 0.00 C ATOM 911 OE1 GLU A 56 -3.015 -1.174 -6.252 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.215 0.171 -4.709 1.00 0.00 O ATOM 0 H GLU A 56 1.092 -3.705 -7.152 1.00 0.00 H new ATOM 0 HA GLU A 56 0.506 -1.753 -9.137 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.396 -1.544 -8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.846 -2.845 -7.008 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.071 -1.332 -5.336 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.166 0.043 -6.418 1.00 0.00 H new ATOM 919 N TRP A 57 2.289 -0.930 -6.475 1.00 0.00 N ATOM 920 CA TRP A 57 3.156 0.092 -5.916 1.00 0.00 C ATOM 921 C TRP A 57 4.200 0.528 -6.940 1.00 0.00 C ATOM 922 O TRP A 57 4.250 1.700 -7.307 1.00 0.00 O ATOM 923 CB TRP A 57 3.823 -0.397 -4.628 1.00 0.00 C ATOM 924 CG TRP A 57 4.468 0.715 -3.865 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.758 0.771 -3.433 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.855 1.947 -3.464 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.989 1.961 -2.809 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.839 2.702 -2.812 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.573 2.489 -3.602 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.586 3.970 -2.296 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.323 3.746 -3.088 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.327 4.475 -2.443 1.00 0.00 C ATOM 0 H TRP A 57 2.260 -1.803 -5.948 1.00 0.00 H new ATOM 0 HA TRP A 57 2.543 0.957 -5.664 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.078 -0.883 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.573 -1.149 -4.873 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.490 -0.012 -3.565 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.879 2.253 -2.404 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.793 1.934 -4.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.360 4.534 -1.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.336 4.173 -3.186 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.101 5.457 -2.054 1.00 0.00 H new ATOM 943 N LYS A 58 5.025 -0.408 -7.417 1.00 0.00 N ATOM 944 CA LYS A 58 6.046 -0.073 -8.411 1.00 0.00 C ATOM 945 C LYS A 58 5.431 0.724 -9.553 1.00 0.00 C ATOM 946 O LYS A 58 5.893 1.814 -9.885 1.00 0.00 O ATOM 947 CB LYS A 58 6.767 -1.306 -8.971 1.00 0.00 C ATOM 948 CG LYS A 58 6.088 -2.615 -8.686 1.00 0.00 C ATOM 949 CD LYS A 58 6.343 -3.628 -9.793 1.00 0.00 C ATOM 950 CE LYS A 58 6.656 -5.001 -9.225 1.00 0.00 C ATOM 951 NZ LYS A 58 7.991 -5.497 -9.662 1.00 0.00 N ATOM 0 H LYS A 58 5.007 -1.388 -7.136 1.00 0.00 H new ATOM 0 HA LYS A 58 6.793 0.529 -7.895 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.867 -1.192 -10.050 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.776 -1.338 -8.559 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.447 -3.013 -7.737 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.015 -2.454 -8.579 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.468 -3.691 -10.440 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.174 -3.291 -10.413 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.624 -4.958 -8.136 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.887 -5.707 -9.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.164 -6.437 -9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.014 -5.563 -10.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.728 -4.838 -9.340 1.00 0.00 H new ATOM 965 N ARG A 59 4.374 0.181 -10.150 1.00 0.00 N ATOM 966 CA ARG A 59 3.701 0.866 -11.244 1.00 0.00 C ATOM 967 C ARG A 59 3.326 2.288 -10.829 1.00 0.00 C ATOM 968 O ARG A 59 3.258 3.195 -11.658 1.00 0.00 O ATOM 969 CB ARG A 59 2.448 0.095 -11.659 1.00 0.00 C ATOM 970 CG ARG A 59 2.749 -1.208 -12.381 1.00 0.00 C ATOM 971 CD ARG A 59 1.543 -1.705 -13.160 1.00 0.00 C ATOM 972 NE ARG A 59 0.936 -2.881 -12.538 1.00 0.00 N ATOM 973 CZ ARG A 59 0.849 -4.077 -13.119 1.00 0.00 C ATOM 974 NH1 ARG A 59 1.337 -4.277 -14.339 1.00 0.00 N ATOM 975 NH2 ARG A 59 0.274 -5.083 -12.473 1.00 0.00 N ATOM 0 H ARG A 59 3.970 -0.721 -9.897 1.00 0.00 H new ATOM 0 HA ARG A 59 4.382 0.916 -12.093 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.853 -0.120 -10.772 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.840 0.727 -12.306 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.588 -1.063 -13.061 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.053 -1.964 -11.657 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.802 -0.908 -13.229 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.845 -1.949 -14.179 1.00 0.00 H new ATOM 0 HE ARG A 59 0.554 -2.779 -11.598 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.784 -3.510 -14.841 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.264 -5.197 -14.773 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.100 -4.940 -11.535 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.206 -6.000 -12.915 1.00 0.00 H new ATOM 989 N ARG A 60 3.076 2.463 -9.534 1.00 0.00 N ATOM 990 CA ARG A 60 2.686 3.757 -8.978 1.00 0.00 C ATOM 991 C ARG A 60 3.893 4.599 -8.572 1.00 0.00 C ATOM 992 O ARG A 60 3.821 5.826 -8.545 1.00 0.00 O ATOM 993 CB ARG A 60 1.775 3.543 -7.768 1.00 0.00 C ATOM 994 CG ARG A 60 0.294 3.583 -8.110 1.00 0.00 C ATOM 995 CD ARG A 60 -0.491 4.425 -7.115 1.00 0.00 C ATOM 996 NE ARG A 60 -1.221 3.601 -6.154 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.267 4.031 -5.452 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.707 5.275 -5.594 1.00 0.00 N ATOM 999 NH2 ARG A 60 -2.876 3.212 -4.604 1.00 0.00 N ATOM 0 H ARG A 60 3.137 1.716 -8.843 1.00 0.00 H new ATOM 0 HA ARG A 60 2.154 4.303 -9.757 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.009 2.581 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.989 4.309 -7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.163 3.989 -9.113 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.104 2.568 -8.122 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.192 5.085 -6.581 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.193 5.061 -7.654 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.911 2.640 -6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.243 5.909 -6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.509 5.597 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.542 2.255 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.678 3.540 -4.065 1.00 0.00 H new