USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 345 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 44 CYS SG : rot 147:sc= 1.55 USER MOD Set 1.2: A 47 CYS SG : rot -46:sc= 1.38 USER MOD Set 1.3: A 65 CYS SG : rot -135:sc= -0.192 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -1.44 X(o=1.3,f=1.2) USER MOD Set 2.1: A 18 CYS SG : rot 165:sc= -0.272 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.735 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -5.04! C(o=-5.3!,f=-6.6!) USER MOD Set 2.4: A 41 CYS SG : rot -148:sc= -0.757 USER MOD Single : A 17 LYS NZ :NH3+ -145:sc= 0.259 (180deg=-0.0208) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.0189 K(o=-0.019,f=-1.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -129:sc= -3.15 (180deg=-6.75!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.858 K(o=-0.86,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.255 -7.054 -9.207 1.00 0.00 N ATOM 198 CA PRO A 16 -10.259 -6.100 -9.705 1.00 0.00 C ATOM 199 C PRO A 16 -9.907 -6.342 -11.169 1.00 0.00 C ATOM 200 O PRO A 16 -10.610 -7.063 -11.877 1.00 0.00 O ATOM 201 CB PRO A 16 -9.043 -6.358 -8.813 1.00 0.00 C ATOM 202 CG PRO A 16 -9.200 -7.767 -8.357 1.00 0.00 C ATOM 203 CD PRO A 16 -10.680 -8.002 -8.238 1.00 0.00 C ATOM 0 HA PRO A 16 -10.623 -5.073 -9.666 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.112 -6.221 -9.363 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.018 -5.669 -7.969 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.751 -8.460 -9.069 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.702 -7.925 -7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.944 -9.032 -8.478 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.037 -7.809 -7.227 1.00 0.00 H new ATOM 211 N LYS A 17 -8.813 -5.735 -11.617 1.00 0.00 N ATOM 212 CA LYS A 17 -8.364 -5.885 -12.996 1.00 0.00 C ATOM 213 C LYS A 17 -6.842 -5.853 -13.080 1.00 0.00 C ATOM 214 O LYS A 17 -6.175 -5.260 -12.231 1.00 0.00 O ATOM 215 CB LYS A 17 -8.957 -4.778 -13.870 1.00 0.00 C ATOM 216 CG LYS A 17 -10.436 -4.534 -13.623 1.00 0.00 C ATOM 217 CD LYS A 17 -11.069 -3.747 -14.759 1.00 0.00 C ATOM 218 CE LYS A 17 -11.624 -4.668 -15.834 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.283 -3.906 -16.931 1.00 0.00 N ATOM 0 H LYS A 17 -8.221 -5.134 -11.044 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.710 -6.852 -13.361 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.410 -3.853 -13.690 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.810 -5.037 -14.919 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.949 -5.489 -13.510 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.565 -3.991 -12.687 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.870 -3.120 -14.367 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.327 -3.079 -15.198 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.816 -5.273 -16.246 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.342 -5.356 -15.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.099 -4.444 -17.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.605 -2.986 -16.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.605 -3.756 -17.705 1.00 0.00 H new ATOM 233 N CYS A 18 -6.297 -6.493 -14.109 1.00 0.00 N ATOM 234 CA CYS A 18 -4.853 -6.536 -14.305 1.00 0.00 C ATOM 235 C CYS A 18 -4.299 -5.142 -14.585 1.00 0.00 C ATOM 236 O CYS A 18 -4.920 -4.345 -15.287 1.00 0.00 O ATOM 237 CB CYS A 18 -4.502 -7.477 -15.460 1.00 0.00 C ATOM 238 SG CYS A 18 -2.946 -7.061 -16.312 1.00 0.00 S ATOM 0 H CYS A 18 -6.834 -6.989 -14.820 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.399 -6.911 -13.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.433 -8.495 -15.077 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.316 -7.464 -16.185 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.564 -8.071 -17.036 1.00 0.00 H new ATOM 243 N GLY A 19 -3.125 -4.855 -14.029 1.00 0.00 N ATOM 244 CA GLY A 19 -2.507 -3.557 -14.230 1.00 0.00 C ATOM 245 C GLY A 19 -1.805 -3.451 -15.569 1.00 0.00 C ATOM 246 O GLY A 19 -0.731 -2.859 -15.669 1.00 0.00 O ATOM 0 H GLY A 19 -2.592 -5.498 -13.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.269 -2.780 -14.160 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.789 -3.372 -13.431 1.00 0.00 H new ATOM 250 N GLY A 20 -2.413 -4.027 -16.602 1.00 0.00 N ATOM 251 CA GLY A 20 -1.824 -3.984 -17.928 1.00 0.00 C ATOM 252 C GLY A 20 -2.867 -4.023 -19.027 1.00 0.00 C ATOM 253 O GLY A 20 -2.954 -3.105 -19.844 1.00 0.00 O ATOM 0 H GLY A 20 -3.303 -4.522 -16.544 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.229 -3.077 -18.028 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.143 -4.827 -18.047 1.00 0.00 H new ATOM 257 N CYS A 21 -3.660 -5.089 -19.050 1.00 0.00 N ATOM 258 CA CYS A 21 -4.701 -5.246 -20.059 1.00 0.00 C ATOM 259 C CYS A 21 -6.028 -4.679 -19.564 1.00 0.00 C ATOM 260 O CYS A 21 -6.992 -4.576 -20.321 1.00 0.00 O ATOM 261 CB CYS A 21 -4.869 -6.723 -20.422 1.00 0.00 C ATOM 262 SG CYS A 21 -3.344 -7.707 -20.259 1.00 0.00 S ATOM 0 H CYS A 21 -3.602 -5.857 -18.381 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.398 -4.692 -20.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.639 -7.158 -19.784 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.227 -6.795 -21.449 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.587 -8.942 -20.585 1.00 0.00 H new ATOM 267 N ASN A 22 -6.068 -4.311 -18.287 1.00 0.00 N ATOM 268 CA ASN A 22 -7.277 -3.754 -17.690 1.00 0.00 C ATOM 269 C ASN A 22 -8.419 -4.765 -17.730 1.00 0.00 C ATOM 270 O ASN A 22 -9.586 -4.393 -17.855 1.00 0.00 O ATOM 271 CB ASN A 22 -7.688 -2.474 -18.421 1.00 0.00 C ATOM 272 CG ASN A 22 -6.881 -1.270 -17.977 1.00 0.00 C ATOM 273 OD1 ASN A 22 -7.050 -0.771 -16.864 1.00 0.00 O ATOM 274 ND2 ASN A 22 -5.997 -0.796 -18.848 1.00 0.00 N ATOM 0 H ASN A 22 -5.278 -4.388 -17.646 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.062 -3.517 -16.648 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.563 -2.616 -19.494 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.747 -2.283 -18.246 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.425 0.013 -18.605 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.890 -1.241 -19.760 1.00 0.00 H new ATOM 281 N ARG A 23 -8.074 -6.044 -17.622 1.00 0.00 N ATOM 282 CA ARG A 23 -9.069 -7.108 -17.646 1.00 0.00 C ATOM 283 C ARG A 23 -9.294 -7.674 -16.247 1.00 0.00 C ATOM 284 O ARG A 23 -8.424 -7.610 -15.378 1.00 0.00 O ATOM 285 CB ARG A 23 -8.631 -8.225 -18.595 1.00 0.00 C ATOM 286 CG ARG A 23 -8.993 -7.966 -20.048 1.00 0.00 C ATOM 287 CD ARG A 23 -9.168 -9.265 -20.819 1.00 0.00 C ATOM 288 NE ARG A 23 -7.903 -9.758 -21.356 1.00 0.00 N ATOM 289 CZ ARG A 23 -7.714 -11.010 -21.758 1.00 0.00 C ATOM 290 NH1 ARG A 23 -8.702 -11.890 -21.684 1.00 0.00 N ATOM 291 NH2 ARG A 23 -6.533 -11.383 -22.236 1.00 0.00 N ATOM 0 H ARG A 23 -7.113 -6.368 -17.517 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.008 -6.684 -18.003 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.552 -8.355 -18.516 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.089 -9.161 -18.277 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.915 -7.386 -20.097 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.213 -7.366 -20.517 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.602 -10.020 -20.163 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.872 -9.109 -21.636 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.122 -9.106 -21.426 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.611 -11.607 -21.318 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.554 -12.851 -21.993 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.770 -10.708 -22.295 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.388 -12.344 -22.545 1.00 0.00 H new ATOM 305 N PRO A 24 -10.488 -8.242 -16.022 1.00 0.00 N ATOM 306 CA PRO A 24 -10.854 -8.831 -14.730 1.00 0.00 C ATOM 307 C PRO A 24 -10.080 -10.111 -14.436 1.00 0.00 C ATOM 308 O PRO A 24 -10.088 -11.050 -15.233 1.00 0.00 O ATOM 309 CB PRO A 24 -12.346 -9.132 -14.889 1.00 0.00 C ATOM 310 CG PRO A 24 -12.547 -9.292 -16.356 1.00 0.00 C ATOM 311 CD PRO A 24 -11.572 -8.354 -17.012 1.00 0.00 C ATOM 0 HA PRO A 24 -10.626 -8.165 -13.898 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.627 -10.037 -14.350 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.958 -8.322 -14.492 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.366 -10.322 -16.665 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.572 -9.050 -16.638 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.210 -8.750 -17.961 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.026 -7.386 -17.223 1.00 0.00 H new ATOM 319 N VAL A 25 -9.412 -10.143 -13.288 1.00 0.00 N ATOM 320 CA VAL A 25 -8.634 -11.310 -12.888 1.00 0.00 C ATOM 321 C VAL A 25 -9.303 -12.046 -11.732 1.00 0.00 C ATOM 322 O VAL A 25 -9.626 -11.449 -10.705 1.00 0.00 O ATOM 323 CB VAL A 25 -7.205 -10.915 -12.472 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.333 -10.698 -13.700 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.228 -9.671 -11.598 1.00 0.00 C ATOM 0 H VAL A 25 -9.394 -9.374 -12.618 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.583 -11.970 -13.754 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.776 -11.731 -11.890 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.327 -10.419 -13.387 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.290 -11.618 -14.283 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.757 -9.901 -14.311 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.209 -9.407 -11.314 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.676 -8.846 -12.152 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.816 -9.867 -10.701 1.00 0.00 H new ATOM 335 N LEU A 26 -9.507 -13.347 -11.906 1.00 0.00 N ATOM 336 CA LEU A 26 -10.136 -14.167 -10.877 1.00 0.00 C ATOM 337 C LEU A 26 -9.292 -15.400 -10.570 1.00 0.00 C ATOM 338 O LEU A 26 -8.964 -15.667 -9.415 1.00 0.00 O ATOM 339 CB LEU A 26 -11.537 -14.593 -11.322 1.00 0.00 C ATOM 340 CG LEU A 26 -12.562 -13.469 -11.476 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.599 -13.834 -12.527 1.00 0.00 C ATOM 342 CD2 LEU A 26 -13.233 -13.173 -10.143 1.00 0.00 C ATOM 0 H LEU A 26 -9.246 -13.857 -12.750 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.215 -13.568 -9.969 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.451 -15.113 -12.276 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.923 -15.313 -10.600 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.041 -12.570 -11.805 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.321 -13.023 -12.623 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.105 -13.996 -13.485 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.116 -14.745 -12.227 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.959 -12.371 -10.272 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.741 -14.068 -9.785 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.480 -12.868 -9.416 1.00 0.00 H new ATOM 354 N GLU A 27 -8.941 -16.146 -11.613 1.00 0.00 N ATOM 355 CA GLU A 27 -8.133 -17.349 -11.454 1.00 0.00 C ATOM 356 C GLU A 27 -6.696 -17.102 -11.904 1.00 0.00 C ATOM 357 O GLU A 27 -6.455 -16.447 -12.916 1.00 0.00 O ATOM 358 CB GLU A 27 -8.738 -18.505 -12.254 1.00 0.00 C ATOM 359 CG GLU A 27 -8.986 -18.171 -13.715 1.00 0.00 C ATOM 360 CD GLU A 27 -7.701 -18.005 -14.502 1.00 0.00 C ATOM 361 OE1 GLU A 27 -6.858 -18.926 -14.462 1.00 0.00 O ATOM 362 OE2 GLU A 27 -7.538 -16.955 -15.159 1.00 0.00 O ATOM 0 H GLU A 27 -9.204 -15.938 -12.577 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.124 -17.613 -10.397 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.071 -19.365 -12.195 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.680 -18.801 -11.793 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.585 -18.961 -14.168 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.569 -17.252 -13.780 1.00 0.00 H new ATOM 369 N ASN A 28 -5.745 -17.633 -11.142 1.00 0.00 N ATOM 370 CA ASN A 28 -4.331 -17.470 -11.460 1.00 0.00 C ATOM 371 C ASN A 28 -3.964 -15.993 -11.567 1.00 0.00 C ATOM 372 O ASN A 28 -3.394 -15.555 -12.567 1.00 0.00 O ATOM 373 CB ASN A 28 -3.996 -18.186 -12.769 1.00 0.00 C ATOM 374 CG ASN A 28 -3.826 -19.682 -12.583 1.00 0.00 C ATOM 375 OD1 ASN A 28 -4.058 -20.214 -11.497 1.00 0.00 O ATOM 376 ND2 ASN A 28 -3.419 -20.368 -13.645 1.00 0.00 N ATOM 0 H ASN A 28 -5.928 -18.180 -10.300 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.749 -17.913 -10.652 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.788 -18.001 -13.494 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.079 -17.768 -13.184 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.287 -21.377 -13.580 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.239 -19.885 -14.525 1.00 0.00 H new ATOM 383 N TYR A 29 -4.294 -15.230 -10.531 1.00 0.00 N ATOM 384 CA TYR A 29 -4.002 -13.802 -10.508 1.00 0.00 C ATOM 385 C TYR A 29 -3.043 -13.460 -9.372 1.00 0.00 C ATOM 386 O TYR A 29 -3.056 -14.099 -8.319 1.00 0.00 O ATOM 387 CB TYR A 29 -5.294 -12.998 -10.359 1.00 0.00 C ATOM 388 CG TYR A 29 -5.825 -12.962 -8.944 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.699 -13.940 -8.484 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.454 -11.950 -8.067 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.187 -13.911 -7.192 1.00 0.00 C ATOM 392 CE2 TYR A 29 -5.936 -11.914 -6.773 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.803 -12.897 -6.340 1.00 0.00 C ATOM 394 OH TYR A 29 -7.286 -12.864 -5.052 1.00 0.00 O ATOM 0 H TYR A 29 -4.764 -15.577 -9.695 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.526 -13.540 -11.453 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.118 -11.977 -10.698 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.055 -13.424 -11.013 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.002 -14.736 -9.148 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.777 -11.178 -8.403 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.866 -14.679 -6.851 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.636 -11.121 -6.104 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.917 -12.086 -4.584 1.00 0.00 H new ATOM 404 N LEU A 30 -2.211 -12.448 -9.593 1.00 0.00 N ATOM 405 CA LEU A 30 -1.244 -12.019 -8.589 1.00 0.00 C ATOM 406 C LEU A 30 -1.735 -10.773 -7.858 1.00 0.00 C ATOM 407 O LEU A 30 -2.713 -10.147 -8.266 1.00 0.00 O ATOM 408 CB LEU A 30 0.110 -11.739 -9.243 1.00 0.00 C ATOM 409 CG LEU A 30 0.456 -12.595 -10.462 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.283 -12.093 -11.693 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.958 -12.597 -10.703 1.00 0.00 C ATOM 0 H LEU A 30 -2.187 -11.909 -10.459 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.130 -12.824 -7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.138 -10.691 -9.540 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.889 -11.878 -8.493 1.00 0.00 H new ATOM 0 HG LEU A 30 0.139 -13.619 -10.265 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.025 -12.714 -12.551 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.358 -12.144 -11.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.003 -11.060 -11.893 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.186 -13.211 -11.574 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.300 -11.577 -10.879 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.466 -13.004 -9.829 1.00 0.00 H new ATOM 423 N SER A 31 -1.049 -10.419 -6.776 1.00 0.00 N ATOM 424 CA SER A 31 -1.416 -9.249 -5.987 1.00 0.00 C ATOM 425 C SER A 31 -0.184 -8.415 -5.646 1.00 0.00 C ATOM 426 O SER A 31 0.541 -8.719 -4.699 1.00 0.00 O ATOM 427 CB SER A 31 -2.128 -9.677 -4.703 1.00 0.00 C ATOM 428 OG SER A 31 -3.529 -9.757 -4.899 1.00 0.00 O ATOM 0 H SER A 31 -0.236 -10.926 -6.426 1.00 0.00 H new ATOM 0 HA SER A 31 -2.093 -8.637 -6.583 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.747 -10.645 -4.378 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.909 -8.965 -3.907 1.00 0.00 H new ATOM 0 HG SER A 31 -3.961 -10.034 -4.064 1.00 0.00 H new ATOM 434 N ALA A 32 0.045 -7.364 -6.425 1.00 0.00 N ATOM 435 CA ALA A 32 1.187 -6.485 -6.206 1.00 0.00 C ATOM 436 C ALA A 32 0.760 -5.021 -6.203 1.00 0.00 C ATOM 437 O ALA A 32 -0.286 -4.669 -6.746 1.00 0.00 O ATOM 438 CB ALA A 32 2.249 -6.724 -7.268 1.00 0.00 C ATOM 0 H ALA A 32 -0.545 -7.100 -7.214 1.00 0.00 H new ATOM 0 HA ALA A 32 1.609 -6.716 -5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.096 -6.061 -7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.584 -7.760 -7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.830 -6.523 -8.254 1.00 0.00 H new ATOM 444 N MET A 33 1.577 -4.172 -5.586 1.00 0.00 N ATOM 445 CA MET A 33 1.283 -2.746 -5.514 1.00 0.00 C ATOM 446 C MET A 33 -0.158 -2.509 -5.072 1.00 0.00 C ATOM 447 O MET A 33 -0.861 -1.673 -5.638 1.00 0.00 O ATOM 448 CB MET A 33 1.528 -2.083 -6.870 1.00 0.00 C ATOM 449 CG MET A 33 2.930 -2.308 -7.412 1.00 0.00 C ATOM 450 SD MET A 33 3.059 -1.955 -9.176 1.00 0.00 S ATOM 451 CE MET A 33 4.814 -2.194 -9.442 1.00 0.00 C ATOM 0 H MET A 33 2.447 -4.447 -5.129 1.00 0.00 H new ATOM 0 HA MET A 33 1.949 -2.301 -4.775 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.804 -2.466 -7.589 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.350 -1.011 -6.779 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.632 -1.676 -6.867 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.224 -3.342 -7.230 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.225 -1.326 -9.958 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.314 -2.316 -8.481 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.972 -3.085 -10.049 1.00 0.00 H new ATOM 461 N ASP A 34 -0.591 -3.252 -4.059 1.00 0.00 N ATOM 462 CA ASP A 34 -1.948 -3.122 -3.541 1.00 0.00 C ATOM 463 C ASP A 34 -2.974 -3.321 -4.651 1.00 0.00 C ATOM 464 O ASP A 34 -4.091 -2.805 -4.580 1.00 0.00 O ATOM 465 CB ASP A 34 -2.140 -1.751 -2.891 1.00 0.00 C ATOM 466 CG ASP A 34 -0.960 -1.349 -2.027 1.00 0.00 C ATOM 467 OD1 ASP A 34 -0.674 -2.064 -1.044 1.00 0.00 O ATOM 468 OD2 ASP A 34 -0.323 -0.320 -2.335 1.00 0.00 O ATOM 0 H ASP A 34 -0.022 -3.950 -3.580 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.099 -3.896 -2.788 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.290 -1.001 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.044 -1.764 -2.283 1.00 0.00 H new ATOM 473 N THR A 35 -2.590 -4.071 -5.679 1.00 0.00 N ATOM 474 CA THR A 35 -3.475 -4.336 -6.806 1.00 0.00 C ATOM 475 C THR A 35 -3.273 -5.748 -7.344 1.00 0.00 C ATOM 476 O THR A 35 -2.490 -6.525 -6.797 1.00 0.00 O ATOM 477 CB THR A 35 -3.249 -3.327 -7.947 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.387 -3.307 -8.816 1.00 0.00 O ATOM 479 CG2 THR A 35 -2.003 -3.682 -8.745 1.00 0.00 C ATOM 0 H THR A 35 -1.671 -4.506 -5.754 1.00 0.00 H new ATOM 0 HA THR A 35 -4.496 -4.233 -6.437 1.00 0.00 H new ATOM 0 HB THR A 35 -3.111 -2.340 -7.506 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.236 -2.662 -9.538 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.864 -2.955 -9.545 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.134 -3.668 -8.088 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.117 -4.677 -9.175 1.00 0.00 H new ATOM 487 N VAL A 36 -3.984 -6.074 -8.419 1.00 0.00 N ATOM 488 CA VAL A 36 -3.881 -7.393 -9.032 1.00 0.00 C ATOM 489 C VAL A 36 -3.206 -7.314 -10.396 1.00 0.00 C ATOM 490 O VAL A 36 -3.203 -6.264 -11.038 1.00 0.00 O ATOM 491 CB VAL A 36 -5.266 -8.046 -9.194 1.00 0.00 C ATOM 492 CG1 VAL A 36 -5.962 -8.164 -7.847 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.117 -7.254 -10.175 1.00 0.00 C ATOM 0 H VAL A 36 -4.637 -5.443 -8.883 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.274 -8.005 -8.365 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.130 -9.050 -9.595 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -6.939 -8.628 -7.982 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.358 -8.777 -7.178 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.088 -7.172 -7.414 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.092 -7.730 -10.277 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.247 -6.237 -9.806 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.623 -7.227 -11.146 1.00 0.00 H new ATOM 503 N TRP A 37 -2.634 -8.430 -10.833 1.00 0.00 N ATOM 504 CA TRP A 37 -1.956 -8.487 -12.123 1.00 0.00 C ATOM 505 C TRP A 37 -2.153 -9.848 -12.782 1.00 0.00 C ATOM 506 O TRP A 37 -2.792 -10.736 -12.216 1.00 0.00 O ATOM 507 CB TRP A 37 -0.463 -8.202 -11.950 1.00 0.00 C ATOM 508 CG TRP A 37 -0.179 -6.839 -11.396 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.243 -6.457 -10.086 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.214 -5.678 -12.136 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.085 -5.128 -9.968 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.370 -4.627 -11.211 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.450 -5.424 -13.490 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.750 -3.345 -11.598 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.827 -4.151 -13.873 1.00 0.00 C ATOM 516 CH2 TRP A 37 0.975 -3.125 -12.930 1.00 0.00 C ATOM 0 H TRP A 37 -2.626 -9.308 -10.313 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.392 -7.725 -12.769 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.031 -8.953 -11.288 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.033 -8.305 -12.915 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.512 -7.104 -9.264 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.112 -4.600 -9.096 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.340 -6.209 -14.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.863 -2.552 -10.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.011 -3.943 -14.917 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.273 -2.141 -13.261 1.00 0.00 H new ATOM 527 N HIS A 38 -1.602 -10.005 -13.981 1.00 0.00 N ATOM 528 CA HIS A 38 -1.718 -11.259 -14.717 1.00 0.00 C ATOM 529 C HIS A 38 -0.401 -12.030 -14.687 1.00 0.00 C ATOM 530 O HIS A 38 0.685 -11.454 -14.754 1.00 0.00 O ATOM 531 CB HIS A 38 -2.131 -10.989 -16.164 1.00 0.00 C ATOM 532 CG HIS A 38 -3.611 -11.045 -16.385 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.279 -10.189 -17.235 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.554 -11.863 -15.861 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.568 -10.477 -17.223 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.761 -11.489 -16.398 1.00 0.00 N ATOM 0 H HIS A 38 -1.071 -9.280 -14.464 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.485 -11.865 -14.235 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.765 -10.006 -16.460 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.647 -11.719 -16.813 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.845 -9.449 -17.787 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.388 -12.661 -15.153 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.334 -9.970 -17.792 1.00 0.00 H new ATOM 544 N PRO A 39 -0.498 -13.363 -14.583 1.00 0.00 N ATOM 545 CA PRO A 39 0.675 -14.242 -14.541 1.00 0.00 C ATOM 546 C PRO A 39 1.403 -14.301 -15.880 1.00 0.00 C ATOM 547 O PRO A 39 2.311 -15.109 -16.067 1.00 0.00 O ATOM 548 CB PRO A 39 0.082 -15.609 -14.194 1.00 0.00 C ATOM 549 CG PRO A 39 -1.326 -15.546 -14.677 1.00 0.00 C ATOM 550 CD PRO A 39 -1.760 -14.117 -14.499 1.00 0.00 C ATOM 0 HA PRO A 39 1.421 -13.893 -13.827 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.632 -16.414 -14.681 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.124 -15.798 -13.121 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.394 -15.847 -15.722 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.965 -16.222 -14.108 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.463 -13.811 -15.274 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.256 -13.964 -13.541 1.00 0.00 H new ATOM 558 N GLU A 40 0.997 -13.440 -16.808 1.00 0.00 N ATOM 559 CA GLU A 40 1.611 -13.396 -18.130 1.00 0.00 C ATOM 560 C GLU A 40 2.065 -11.980 -18.472 1.00 0.00 C ATOM 561 O GLU A 40 3.028 -11.786 -19.215 1.00 0.00 O ATOM 562 CB GLU A 40 0.629 -13.898 -19.190 1.00 0.00 C ATOM 563 CG GLU A 40 -0.527 -12.946 -19.448 1.00 0.00 C ATOM 564 CD GLU A 40 -1.499 -13.477 -20.485 1.00 0.00 C ATOM 565 OE1 GLU A 40 -1.728 -14.704 -20.508 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.029 -12.665 -21.271 1.00 0.00 O ATOM 0 H GLU A 40 0.246 -12.764 -16.669 1.00 0.00 H new ATOM 0 HA GLU A 40 2.485 -14.047 -18.118 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.168 -14.063 -20.123 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.231 -14.863 -18.876 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.060 -12.766 -18.514 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.134 -11.985 -19.781 1.00 0.00 H new ATOM 573 N CYS A 41 1.366 -10.991 -17.924 1.00 0.00 N ATOM 574 CA CYS A 41 1.695 -9.593 -18.170 1.00 0.00 C ATOM 575 C CYS A 41 2.722 -9.089 -17.160 1.00 0.00 C ATOM 576 O CYS A 41 3.692 -8.424 -17.523 1.00 0.00 O ATOM 577 CB CYS A 41 0.432 -8.731 -18.103 1.00 0.00 C ATOM 578 SG CYS A 41 -1.029 -9.492 -18.880 1.00 0.00 S ATOM 0 H CYS A 41 0.567 -11.133 -17.306 1.00 0.00 H new ATOM 0 HA CYS A 41 2.126 -9.518 -19.168 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.205 -8.518 -17.058 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.631 -7.775 -18.587 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.792 -8.562 -19.374 1.00 0.00 H new ATOM 583 N PHE A 42 2.501 -9.412 -15.890 1.00 0.00 N ATOM 584 CA PHE A 42 3.406 -8.992 -14.826 1.00 0.00 C ATOM 585 C PHE A 42 4.854 -9.309 -15.188 1.00 0.00 C ATOM 586 O PHE A 42 5.359 -10.391 -14.886 1.00 0.00 O ATOM 587 CB PHE A 42 3.035 -9.680 -13.511 1.00 0.00 C ATOM 588 CG PHE A 42 3.652 -9.036 -12.302 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.392 -7.709 -12.000 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.491 -9.757 -11.469 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.959 -7.113 -10.889 1.00 0.00 C ATOM 592 CE2 PHE A 42 5.061 -9.166 -10.356 1.00 0.00 C ATOM 593 CZ PHE A 42 4.793 -7.843 -10.066 1.00 0.00 C ATOM 0 H PHE A 42 1.703 -9.963 -15.573 1.00 0.00 H new ATOM 0 HA PHE A 42 3.308 -7.913 -14.704 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.951 -9.676 -13.401 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.347 -10.724 -13.556 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.739 -7.134 -12.640 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.703 -10.793 -11.691 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.750 -6.077 -10.665 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.715 -9.739 -9.715 1.00 0.00 H new ATOM 0 HZ PHE A 42 5.235 -7.380 -9.196 1.00 0.00 H new ATOM 603 N VAL A 43 5.518 -8.358 -15.837 1.00 0.00 N ATOM 604 CA VAL A 43 6.908 -8.534 -16.240 1.00 0.00 C ATOM 605 C VAL A 43 7.689 -7.232 -16.102 1.00 0.00 C ATOM 606 O VAL A 43 7.139 -6.203 -15.707 1.00 0.00 O ATOM 607 CB VAL A 43 7.012 -9.030 -17.694 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.191 -10.296 -17.886 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.566 -7.944 -18.661 1.00 0.00 C ATOM 0 H VAL A 43 5.115 -7.457 -16.095 1.00 0.00 H new ATOM 0 HA VAL A 43 7.338 -9.284 -15.576 1.00 0.00 H new ATOM 0 HB VAL A 43 8.055 -9.266 -17.905 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.276 -10.632 -18.919 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.562 -11.075 -17.220 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.145 -10.090 -17.657 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.646 -8.312 -19.684 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.531 -7.674 -18.453 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.201 -7.066 -18.541 1.00 0.00 H new ATOM 619 N CYS A 44 8.975 -7.282 -16.432 1.00 0.00 N ATOM 620 CA CYS A 44 9.834 -6.107 -16.345 1.00 0.00 C ATOM 621 C CYS A 44 9.414 -5.050 -17.362 1.00 0.00 C ATOM 622 O CYS A 44 8.666 -5.335 -18.297 1.00 0.00 O ATOM 623 CB CYS A 44 11.295 -6.500 -16.575 1.00 0.00 C ATOM 624 SG CYS A 44 12.485 -5.157 -16.257 1.00 0.00 S ATOM 0 H CYS A 44 9.446 -8.124 -16.762 1.00 0.00 H new ATOM 0 HA CYS A 44 9.731 -5.685 -15.345 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.538 -7.346 -15.932 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.411 -6.838 -17.605 1.00 0.00 H new ATOM 0 HG CYS A 44 13.592 -5.658 -15.796 1.00 0.00 H new ATOM 629 N GLY A 45 9.901 -3.828 -17.173 1.00 0.00 N ATOM 630 CA GLY A 45 9.566 -2.747 -18.081 1.00 0.00 C ATOM 631 C GLY A 45 10.633 -2.522 -19.134 1.00 0.00 C ATOM 632 O GLY A 45 10.369 -1.923 -20.177 1.00 0.00 O ATOM 0 H GLY A 45 10.522 -3.567 -16.407 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.618 -2.969 -18.571 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.423 -1.829 -17.511 1.00 0.00 H new ATOM 636 N ASP A 46 11.841 -3.001 -18.861 1.00 0.00 N ATOM 637 CA ASP A 46 12.953 -2.849 -19.793 1.00 0.00 C ATOM 638 C ASP A 46 13.169 -4.129 -20.594 1.00 0.00 C ATOM 639 O ASP A 46 13.012 -4.144 -21.816 1.00 0.00 O ATOM 640 CB ASP A 46 14.232 -2.482 -19.039 1.00 0.00 C ATOM 641 CG ASP A 46 14.409 -0.984 -18.895 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.396 -0.284 -18.685 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.560 -0.511 -18.991 1.00 0.00 O ATOM 0 H ASP A 46 12.076 -3.498 -18.002 1.00 0.00 H new ATOM 0 HA ASP A 46 12.707 -2.045 -20.487 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.211 -2.939 -18.050 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.092 -2.898 -19.564 1.00 0.00 H new ATOM 648 N CYS A 47 13.532 -5.202 -19.899 1.00 0.00 N ATOM 649 CA CYS A 47 13.772 -6.487 -20.545 1.00 0.00 C ATOM 650 C CYS A 47 12.461 -7.234 -20.774 1.00 0.00 C ATOM 651 O CYS A 47 12.387 -8.139 -21.605 1.00 0.00 O ATOM 652 CB CYS A 47 14.716 -7.340 -19.695 1.00 0.00 C ATOM 653 SG CYS A 47 14.098 -7.684 -18.016 1.00 0.00 S ATOM 0 H CYS A 47 13.666 -5.207 -18.888 1.00 0.00 H new ATOM 0 HA CYS A 47 14.236 -6.298 -21.513 1.00 0.00 H new ATOM 0 HB2 CYS A 47 14.893 -8.286 -20.206 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.678 -6.833 -19.620 1.00 0.00 H new ATOM 0 HG CYS A 47 13.647 -6.586 -17.486 1.00 0.00 H new ATOM 658 N PHE A 48 11.429 -6.848 -20.031 1.00 0.00 N ATOM 659 CA PHE A 48 10.121 -7.481 -20.152 1.00 0.00 C ATOM 660 C PHE A 48 10.218 -8.983 -19.901 1.00 0.00 C ATOM 661 O PHE A 48 9.699 -9.789 -20.675 1.00 0.00 O ATOM 662 CB PHE A 48 9.531 -7.221 -21.539 1.00 0.00 C ATOM 663 CG PHE A 48 8.876 -5.876 -21.670 1.00 0.00 C ATOM 664 CD1 PHE A 48 7.563 -5.689 -21.269 1.00 0.00 C ATOM 665 CD2 PHE A 48 9.574 -4.799 -22.192 1.00 0.00 C ATOM 666 CE1 PHE A 48 6.958 -4.452 -21.389 1.00 0.00 C ATOM 667 CE2 PHE A 48 8.974 -3.560 -22.314 1.00 0.00 C ATOM 668 CZ PHE A 48 7.664 -3.386 -21.911 1.00 0.00 C ATOM 0 H PHE A 48 11.473 -6.100 -19.339 1.00 0.00 H new ATOM 0 HA PHE A 48 9.464 -7.046 -19.399 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.323 -7.304 -22.283 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.799 -7.996 -21.765 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.006 -6.518 -20.858 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.599 -4.929 -22.507 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.933 -4.319 -21.075 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.529 -2.729 -22.724 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.193 -2.419 -22.004 1.00 0.00 H new ATOM 678 N THR A 49 10.888 -9.354 -18.815 1.00 0.00 N ATOM 679 CA THR A 49 11.056 -10.758 -18.462 1.00 0.00 C ATOM 680 C THR A 49 10.033 -11.189 -17.418 1.00 0.00 C ATOM 681 O THR A 49 9.618 -10.393 -16.575 1.00 0.00 O ATOM 682 CB THR A 49 12.472 -11.037 -17.922 1.00 0.00 C ATOM 683 OG1 THR A 49 12.721 -12.446 -17.905 1.00 0.00 O ATOM 684 CG2 THR A 49 12.637 -10.470 -16.520 1.00 0.00 C ATOM 0 H THR A 49 11.324 -8.701 -18.164 1.00 0.00 H new ATOM 0 HA THR A 49 10.904 -11.333 -19.375 1.00 0.00 H new ATOM 0 HB THR A 49 13.191 -10.550 -18.581 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.623 -12.615 -17.562 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.644 -10.679 -16.159 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.476 -9.392 -16.542 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.909 -10.932 -15.853 1.00 0.00 H new ATOM 692 N SER A 50 9.629 -12.454 -17.479 1.00 0.00 N ATOM 693 CA SER A 50 8.651 -12.990 -16.540 1.00 0.00 C ATOM 694 C SER A 50 9.264 -13.158 -15.153 1.00 0.00 C ATOM 695 O SER A 50 10.441 -13.493 -15.018 1.00 0.00 O ATOM 696 CB SER A 50 8.116 -14.334 -17.039 1.00 0.00 C ATOM 697 OG SER A 50 7.008 -14.761 -16.265 1.00 0.00 O ATOM 0 H SER A 50 9.964 -13.127 -18.169 1.00 0.00 H new ATOM 0 HA SER A 50 7.826 -12.281 -16.470 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.821 -14.246 -18.085 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.906 -15.083 -16.993 1.00 0.00 H new ATOM 0 HG SER A 50 6.684 -15.621 -16.605 1.00 0.00 H new ATOM 786 N PHE A 57 10.452 -6.650 -8.071 1.00 0.00 N ATOM 787 CA PHE A 57 10.854 -5.446 -7.352 1.00 0.00 C ATOM 788 C PHE A 57 10.116 -4.222 -7.885 1.00 0.00 C ATOM 789 O PHE A 57 10.160 -3.930 -9.079 1.00 0.00 O ATOM 790 CB PHE A 57 12.365 -5.236 -7.472 1.00 0.00 C ATOM 791 CG PHE A 57 13.173 -6.253 -6.718 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.481 -6.061 -5.381 1.00 0.00 C ATOM 793 CD2 PHE A 57 13.625 -7.403 -7.346 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.225 -6.995 -4.684 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.368 -8.341 -6.655 1.00 0.00 C ATOM 796 CZ PHE A 57 14.669 -8.136 -5.322 1.00 0.00 C ATOM 0 HA PHE A 57 10.594 -5.576 -6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.646 -5.268 -8.525 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.616 -4.240 -7.106 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.136 -5.171 -4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.394 -7.568 -8.388 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.458 -6.832 -3.642 1.00 0.00 H new ATOM 0 HE2 PHE A 57 14.713 -9.233 -7.156 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.251 -8.867 -4.780 1.00 0.00 H new ATOM 806 N GLU A 58 9.438 -3.511 -6.989 1.00 0.00 N ATOM 807 CA GLU A 58 8.688 -2.320 -7.370 1.00 0.00 C ATOM 808 C GLU A 58 9.599 -1.096 -7.419 1.00 0.00 C ATOM 809 O GLU A 58 10.333 -0.816 -6.470 1.00 0.00 O ATOM 810 CB GLU A 58 7.541 -2.076 -6.387 1.00 0.00 C ATOM 811 CG GLU A 58 6.928 -0.690 -6.498 1.00 0.00 C ATOM 812 CD GLU A 58 6.070 -0.334 -5.300 1.00 0.00 C ATOM 813 OE1 GLU A 58 5.378 -1.233 -4.778 1.00 0.00 O ATOM 814 OE2 GLU A 58 6.089 0.843 -4.884 1.00 0.00 O ATOM 0 H GLU A 58 9.393 -3.739 -5.996 1.00 0.00 H new ATOM 0 HA GLU A 58 8.275 -2.485 -8.365 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.764 -2.822 -6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.908 -2.222 -5.371 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.724 0.048 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.322 -0.636 -7.403 1.00 0.00 H new ATOM 821 N LEU A 59 9.547 -0.372 -8.531 1.00 0.00 N ATOM 822 CA LEU A 59 10.368 0.822 -8.705 1.00 0.00 C ATOM 823 C LEU A 59 9.594 1.912 -9.439 1.00 0.00 C ATOM 824 O LEU A 59 9.313 1.792 -10.632 1.00 0.00 O ATOM 825 CB LEU A 59 11.644 0.479 -9.476 1.00 0.00 C ATOM 826 CG LEU A 59 12.794 1.479 -9.349 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.571 1.239 -8.064 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.715 1.389 -10.556 1.00 0.00 C ATOM 0 H LEU A 59 8.946 -0.590 -9.326 1.00 0.00 H new ATOM 0 HA LEU A 59 10.637 1.196 -7.717 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.997 -0.495 -9.139 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.391 0.379 -10.531 1.00 0.00 H new ATOM 0 HG LEU A 59 12.373 2.484 -9.312 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.385 1.960 -7.991 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.905 1.356 -7.209 1.00 0.00 H new ATOM 0 HD13 LEU A 59 13.980 0.229 -8.070 1.00 0.00 H new ATOM 0 HD21 LEU A 59 14.527 2.108 -10.448 1.00 0.00 H new ATOM 0 HD22 LEU A 59 14.128 0.382 -10.625 1.00 0.00 H new ATOM 0 HD23 LEU A 59 13.151 1.612 -11.462 1.00 0.00 H new ATOM 840 N ASP A 60 9.254 2.976 -8.719 1.00 0.00 N ATOM 841 CA ASP A 60 8.516 4.090 -9.303 1.00 0.00 C ATOM 842 C ASP A 60 7.082 3.682 -9.624 1.00 0.00 C ATOM 843 O ASP A 60 6.458 4.230 -10.532 1.00 0.00 O ATOM 844 CB ASP A 60 9.215 4.585 -10.570 1.00 0.00 C ATOM 845 CG ASP A 60 8.775 5.981 -10.966 1.00 0.00 C ATOM 846 OD1 ASP A 60 9.348 6.956 -10.435 1.00 0.00 O ATOM 847 OD2 ASP A 60 7.860 6.099 -11.807 1.00 0.00 O ATOM 0 H ASP A 60 9.478 3.090 -7.730 1.00 0.00 H new ATOM 0 HA ASP A 60 8.490 4.899 -8.573 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.294 4.578 -10.413 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.008 3.896 -11.389 1.00 0.00 H new ATOM 852 N GLY A 61 6.564 2.715 -8.873 1.00 0.00 N ATOM 853 CA GLY A 61 5.207 2.249 -9.094 1.00 0.00 C ATOM 854 C GLY A 61 5.124 1.207 -10.191 1.00 0.00 C ATOM 855 O GLY A 61 4.089 0.565 -10.369 1.00 0.00 O ATOM 0 H GLY A 61 7.060 2.246 -8.115 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.815 1.829 -8.168 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.573 3.097 -9.353 1.00 0.00 H new ATOM 859 N ARG A 62 6.216 1.039 -10.930 1.00 0.00 N ATOM 860 CA ARG A 62 6.261 0.070 -12.018 1.00 0.00 C ATOM 861 C ARG A 62 7.181 -1.097 -11.669 1.00 0.00 C ATOM 862 O ARG A 62 8.246 -0.924 -11.077 1.00 0.00 O ATOM 863 CB ARG A 62 6.737 0.741 -13.308 1.00 0.00 C ATOM 864 CG ARG A 62 5.607 1.300 -14.156 1.00 0.00 C ATOM 865 CD ARG A 62 5.324 2.755 -13.818 1.00 0.00 C ATOM 866 NE ARG A 62 4.323 2.887 -12.762 1.00 0.00 N ATOM 867 CZ ARG A 62 3.647 4.006 -12.525 1.00 0.00 C ATOM 868 NH1 ARG A 62 3.863 5.084 -13.266 1.00 0.00 N ATOM 869 NH2 ARG A 62 2.752 4.047 -11.546 1.00 0.00 N ATOM 0 H ARG A 62 7.081 1.562 -10.795 1.00 0.00 H new ATOM 0 HA ARG A 62 5.253 -0.317 -12.169 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.424 1.549 -13.055 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.299 0.017 -13.898 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.866 1.214 -15.211 1.00 0.00 H new ATOM 0 HG3 ARG A 62 4.706 0.707 -14.000 1.00 0.00 H new ATOM 0 HD2 ARG A 62 6.248 3.241 -13.504 1.00 0.00 H new ATOM 0 HD3 ARG A 62 4.979 3.274 -14.712 1.00 0.00 H new ATOM 0 HE ARG A 62 4.133 2.075 -12.174 1.00 0.00 H new ATOM 0 HH11 ARG A 62 4.549 5.055 -14.020 1.00 0.00 H new ATOM 0 HH12 ARG A 62 3.343 5.942 -13.082 1.00 0.00 H new ATOM 0 HH21 ARG A 62 2.583 3.219 -10.975 1.00 0.00 H new ATOM 0 HH22 ARG A 62 2.233 4.906 -11.365 1.00 0.00 H new ATOM 883 N PRO A 63 6.761 -2.314 -12.044 1.00 0.00 N ATOM 884 CA PRO A 63 7.532 -3.533 -11.781 1.00 0.00 C ATOM 885 C PRO A 63 8.804 -3.606 -12.619 1.00 0.00 C ATOM 886 O PRO A 63 8.856 -3.084 -13.733 1.00 0.00 O ATOM 887 CB PRO A 63 6.567 -4.654 -12.174 1.00 0.00 C ATOM 888 CG PRO A 63 5.648 -4.033 -13.168 1.00 0.00 C ATOM 889 CD PRO A 63 5.501 -2.595 -12.753 1.00 0.00 C ATOM 0 HA PRO A 63 7.870 -3.587 -10.746 1.00 0.00 H new ATOM 0 HB2 PRO A 63 7.100 -5.502 -12.604 1.00 0.00 H new ATOM 0 HB3 PRO A 63 6.020 -5.027 -11.308 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.055 -4.109 -14.176 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.682 -4.538 -13.175 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.370 -1.940 -13.614 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.635 -2.450 -12.107 1.00 0.00 H new ATOM 897 N PHE A 64 9.827 -4.258 -12.077 1.00 0.00 N ATOM 898 CA PHE A 64 11.100 -4.399 -12.775 1.00 0.00 C ATOM 899 C PHE A 64 11.882 -5.596 -12.243 1.00 0.00 C ATOM 900 O PHE A 64 11.592 -6.111 -11.163 1.00 0.00 O ATOM 901 CB PHE A 64 11.932 -3.124 -12.625 1.00 0.00 C ATOM 902 CG PHE A 64 11.319 -1.925 -13.290 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.486 -1.710 -14.649 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.576 -1.014 -12.558 1.00 0.00 C ATOM 905 CE1 PHE A 64 10.922 -0.608 -15.265 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.009 0.089 -13.168 1.00 0.00 C ATOM 907 CZ PHE A 64 10.184 0.293 -14.523 1.00 0.00 C ATOM 0 H PHE A 64 9.800 -4.697 -11.157 1.00 0.00 H new ATOM 0 HA PHE A 64 10.890 -4.565 -13.832 1.00 0.00 H new ATOM 0 HB2 PHE A 64 12.068 -2.911 -11.565 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.923 -3.295 -13.045 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.063 -2.411 -15.233 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.438 -1.167 -11.498 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.058 -0.452 -16.325 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.430 0.791 -12.586 1.00 0.00 H new ATOM 0 HZ PHE A 64 9.744 1.156 -15.001 1.00 0.00 H new ATOM 917 N CYS A 65 12.874 -6.035 -13.010 1.00 0.00 N ATOM 918 CA CYS A 65 13.699 -7.172 -12.619 1.00 0.00 C ATOM 919 C CYS A 65 14.938 -6.709 -11.857 1.00 0.00 C ATOM 920 O CYS A 65 15.647 -5.806 -12.298 1.00 0.00 O ATOM 921 CB CYS A 65 14.116 -7.975 -13.852 1.00 0.00 C ATOM 922 SG CYS A 65 15.459 -7.211 -14.817 1.00 0.00 S ATOM 0 H CYS A 65 13.126 -5.620 -13.907 1.00 0.00 H new ATOM 0 HA CYS A 65 13.107 -7.809 -11.962 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.431 -8.969 -13.535 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.248 -8.106 -14.498 1.00 0.00 H new ATOM 0 HG CYS A 65 15.171 -7.270 -16.083 1.00 0.00 H new ATOM 927 N GLU A 66 15.190 -7.335 -10.712 1.00 0.00 N ATOM 928 CA GLU A 66 16.342 -6.986 -9.889 1.00 0.00 C ATOM 929 C GLU A 66 17.474 -6.427 -10.747 1.00 0.00 C ATOM 930 O GLU A 66 17.939 -5.308 -10.528 1.00 0.00 O ATOM 931 CB GLU A 66 16.832 -8.211 -9.114 1.00 0.00 C ATOM 932 CG GLU A 66 17.693 -7.865 -7.910 1.00 0.00 C ATOM 933 CD GLU A 66 18.137 -9.092 -7.139 1.00 0.00 C ATOM 934 OE1 GLU A 66 18.334 -10.151 -7.771 1.00 0.00 O ATOM 935 OE2 GLU A 66 18.288 -8.995 -5.903 1.00 0.00 O ATOM 0 H GLU A 66 14.613 -8.086 -10.333 1.00 0.00 H new ATOM 0 HA GLU A 66 16.032 -6.217 -9.181 1.00 0.00 H new ATOM 0 HB2 GLU A 66 15.970 -8.788 -8.780 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.403 -8.851 -9.786 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.571 -7.312 -8.243 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.134 -7.206 -7.246 1.00 0.00 H new ATOM 942 N LEU A 67 17.912 -7.214 -11.723 1.00 0.00 N ATOM 943 CA LEU A 67 18.990 -6.799 -12.614 1.00 0.00 C ATOM 944 C LEU A 67 18.882 -5.314 -12.945 1.00 0.00 C ATOM 945 O LEU A 67 19.749 -4.521 -12.577 1.00 0.00 O ATOM 946 CB LEU A 67 18.958 -7.623 -13.903 1.00 0.00 C ATOM 947 CG LEU A 67 20.049 -7.309 -14.927 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.392 -7.847 -14.459 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.686 -7.887 -16.287 1.00 0.00 C ATOM 0 H LEU A 67 17.538 -8.143 -11.918 1.00 0.00 H new ATOM 0 HA LEU A 67 19.937 -6.971 -12.103 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.029 -8.678 -13.638 1.00 0.00 H new ATOM 0 HB3 LEU A 67 17.988 -7.478 -14.379 1.00 0.00 H new ATOM 0 HG LEU A 67 20.128 -6.226 -15.024 1.00 0.00 H new ATOM 0 HD11 LEU A 67 22.156 -7.614 -15.201 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.657 -7.386 -13.508 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.327 -8.928 -14.333 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.474 -7.654 -17.003 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.578 -8.969 -16.206 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.746 -7.453 -16.628 1.00 0.00 H new ATOM 961 N HIS A 68 17.810 -4.943 -13.639 1.00 0.00 N ATOM 962 CA HIS A 68 17.587 -3.552 -14.016 1.00 0.00 C ATOM 963 C HIS A 68 17.270 -2.701 -12.790 1.00 0.00 C ATOM 964 O HIS A 68 17.831 -1.619 -12.612 1.00 0.00 O ATOM 965 CB HIS A 68 16.446 -3.453 -15.029 1.00 0.00 C ATOM 966 CG HIS A 68 16.893 -3.604 -16.451 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.251 -4.418 -17.359 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.924 -3.037 -17.120 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.868 -4.347 -18.525 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.887 -3.515 -18.406 1.00 0.00 N ATOM 0 H HIS A 68 17.083 -5.586 -13.951 1.00 0.00 H new ATOM 0 HA HIS A 68 18.502 -3.174 -14.472 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.705 -4.221 -14.806 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.951 -2.489 -14.913 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.642 -2.338 -16.717 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.587 -4.878 -19.422 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.540 -3.268 -19.149 1.00 0.00 H new ATOM 978 N TYR A 69 16.368 -3.196 -11.950 1.00 0.00 N ATOM 979 CA TYR A 69 15.974 -2.479 -10.743 1.00 0.00 C ATOM 980 C TYR A 69 17.144 -1.678 -10.179 1.00 0.00 C ATOM 981 O TYR A 69 17.125 -0.446 -10.178 1.00 0.00 O ATOM 982 CB TYR A 69 15.457 -3.459 -9.688 1.00 0.00 C ATOM 983 CG TYR A 69 15.227 -2.826 -8.335 1.00 0.00 C ATOM 984 CD1 TYR A 69 13.998 -2.265 -8.008 1.00 0.00 C ATOM 985 CD2 TYR A 69 16.238 -2.788 -7.382 1.00 0.00 C ATOM 986 CE1 TYR A 69 13.784 -1.685 -6.773 1.00 0.00 C ATOM 987 CE2 TYR A 69 16.032 -2.211 -6.144 1.00 0.00 C ATOM 988 CZ TYR A 69 14.803 -1.661 -5.844 1.00 0.00 C ATOM 989 OH TYR A 69 14.594 -1.084 -4.612 1.00 0.00 O ATOM 0 H TYR A 69 15.896 -4.090 -12.083 1.00 0.00 H new ATOM 0 HA TYR A 69 15.176 -1.785 -11.007 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.522 -3.897 -10.038 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.172 -4.275 -9.581 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.197 -2.283 -8.732 1.00 0.00 H new ATOM 0 HD2 TYR A 69 17.202 -3.217 -7.614 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.823 -1.252 -6.536 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.829 -2.191 -5.415 1.00 0.00 H new ATOM 0 HH TYR A 69 15.412 -1.152 -4.076 1.00 0.00 H new ATOM 999 N HIS A 70 18.161 -2.386 -9.699 1.00 0.00 N ATOM 1000 CA HIS A 70 19.341 -1.742 -9.133 1.00 0.00 C ATOM 1001 C HIS A 70 19.936 -0.738 -10.116 1.00 0.00 C ATOM 1002 O HIS A 70 20.024 0.455 -9.823 1.00 0.00 O ATOM 1003 CB HIS A 70 20.390 -2.790 -8.759 1.00 0.00 C ATOM 1004 CG HIS A 70 19.995 -3.642 -7.592 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.525 -3.480 -6.329 1.00 0.00 N ATOM 1006 CD2 HIS A 70 19.116 -4.666 -7.501 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.990 -4.370 -5.512 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.131 -5.102 -6.198 1.00 0.00 N ATOM 0 H HIS A 70 18.192 -3.405 -9.691 1.00 0.00 H new ATOM 0 HA HIS A 70 19.036 -1.207 -8.234 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.574 -3.431 -9.621 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.329 -2.287 -8.530 1.00 0.00 H new ATOM 0 HD2 HIS A 70 18.514 -5.067 -8.303 1.00 0.00 H new ATOM 0 HE1 HIS A 70 20.217 -4.480 -4.462 1.00 0.00 H new ATOM 0 HE2 HIS A 70 18.570 -5.866 -5.822 1.00 0.00 H new