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 146:sc= 0.697 USER MOD Set 1.2: A 47 CYS SG : rot -49:sc= -0.732 USER MOD Set 1.3: A 65 CYS SG : rot -134:sc= -0.123 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -2.23 X(o=-2.4,f=-2.9!) USER MOD Set 2.1: A 18 CYS SG : rot 100:sc= -0.325 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 1.04 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -5.89! C(o=-5.6!,f=-7.5!) USER MOD Set 2.4: A 41 CYS SG : rot -142:sc= -0.462 USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= 0.0861 (180deg=0.000339) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -4.4! C(o=-4.4!,f=-6.9!) 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 152:sc= -5.02! (180deg=-6.33!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0208 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= -1.53 X(o=-1.5,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.472 -6.413 -9.155 1.00 0.00 N ATOM 198 CA PRO A 16 -10.215 -5.854 -9.660 1.00 0.00 C ATOM 199 C PRO A 16 -9.860 -6.381 -11.046 1.00 0.00 C ATOM 200 O PRO A 16 -10.525 -7.275 -11.570 1.00 0.00 O ATOM 201 CB PRO A 16 -9.181 -6.318 -8.630 1.00 0.00 C ATOM 202 CG PRO A 16 -9.767 -7.551 -8.035 1.00 0.00 C ATOM 203 CD PRO A 16 -11.257 -7.343 -8.034 1.00 0.00 C ATOM 0 HA PRO A 16 -10.268 -4.771 -9.774 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.219 -6.524 -9.100 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.009 -5.555 -7.871 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.496 -8.432 -8.617 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.395 -7.711 -7.023 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.794 -8.280 -8.181 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.603 -6.922 -7.090 1.00 0.00 H new ATOM 211 N LYS A 17 -8.808 -5.823 -11.635 1.00 0.00 N ATOM 212 CA LYS A 17 -8.363 -6.238 -12.960 1.00 0.00 C ATOM 213 C LYS A 17 -6.848 -6.113 -13.089 1.00 0.00 C ATOM 214 O LYS A 17 -6.220 -5.313 -12.395 1.00 0.00 O ATOM 215 CB LYS A 17 -9.049 -5.395 -14.038 1.00 0.00 C ATOM 216 CG LYS A 17 -10.528 -5.165 -13.781 1.00 0.00 C ATOM 217 CD LYS A 17 -11.194 -4.460 -14.951 1.00 0.00 C ATOM 218 CE LYS A 17 -11.776 -5.455 -15.943 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.562 -4.778 -17.011 1.00 0.00 N ATOM 0 H LYS A 17 -8.247 -5.082 -11.215 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.636 -7.284 -13.097 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.547 -4.430 -14.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.929 -5.887 -15.003 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.020 -6.121 -13.603 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.653 -4.569 -12.877 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.985 -3.808 -14.582 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.467 -3.824 -15.456 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.969 -6.031 -16.396 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.415 -6.163 -15.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.277 -5.434 -17.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.035 -3.940 -16.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.924 -4.486 -17.779 1.00 0.00 H new ATOM 233 N CYS A 18 -6.268 -6.907 -13.982 1.00 0.00 N ATOM 234 CA CYS A 18 -4.827 -6.886 -14.204 1.00 0.00 C ATOM 235 C CYS A 18 -4.348 -5.474 -14.528 1.00 0.00 C ATOM 236 O CYS A 18 -5.029 -4.719 -15.221 1.00 0.00 O ATOM 237 CB CYS A 18 -4.450 -7.838 -15.340 1.00 0.00 C ATOM 238 SG CYS A 18 -2.936 -7.364 -16.236 1.00 0.00 S ATOM 0 H CYS A 18 -6.774 -7.574 -14.565 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.338 -7.216 -13.287 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.319 -8.840 -14.932 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.278 -7.888 -16.048 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.936 -8.075 -15.806 1.00 0.00 H new ATOM 243 N GLY A 19 -3.169 -5.123 -14.022 1.00 0.00 N ATOM 244 CA GLY A 19 -2.619 -3.803 -14.269 1.00 0.00 C ATOM 245 C GLY A 19 -1.910 -3.711 -15.605 1.00 0.00 C ATOM 246 O GLY A 19 -0.880 -3.050 -15.726 1.00 0.00 O ATOM 0 H GLY A 19 -2.585 -5.729 -13.446 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.422 -3.066 -14.236 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.920 -3.549 -13.472 1.00 0.00 H new ATOM 250 N GLY A 20 -2.463 -4.379 -16.614 1.00 0.00 N ATOM 251 CA GLY A 20 -1.862 -4.358 -17.935 1.00 0.00 C ATOM 252 C GLY A 20 -2.895 -4.436 -19.042 1.00 0.00 C ATOM 253 O GLY A 20 -2.879 -3.631 -19.973 1.00 0.00 O ATOM 0 H GLY A 20 -3.316 -4.934 -16.540 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.278 -3.445 -18.051 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.169 -5.194 -18.029 1.00 0.00 H new ATOM 257 N CYS A 21 -3.794 -5.410 -18.943 1.00 0.00 N ATOM 258 CA CYS A 21 -4.837 -5.593 -19.945 1.00 0.00 C ATOM 259 C CYS A 21 -6.177 -5.069 -19.436 1.00 0.00 C ATOM 260 O CYS A 21 -7.147 -4.984 -20.187 1.00 0.00 O ATOM 261 CB CYS A 21 -4.962 -7.071 -20.317 1.00 0.00 C ATOM 262 SG CYS A 21 -3.408 -8.009 -20.170 1.00 0.00 S ATOM 0 H CYS A 21 -3.821 -6.085 -18.179 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.558 -5.025 -20.833 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.715 -7.533 -19.678 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.324 -7.147 -21.342 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.616 -9.248 -20.504 1.00 0.00 H new ATOM 267 N ASN A 22 -6.222 -4.721 -18.154 1.00 0.00 N ATOM 268 CA ASN A 22 -7.443 -4.206 -17.544 1.00 0.00 C ATOM 269 C ASN A 22 -8.560 -5.243 -17.605 1.00 0.00 C ATOM 270 O ASN A 22 -9.722 -4.906 -17.833 1.00 0.00 O ATOM 271 CB ASN A 22 -7.885 -2.921 -18.246 1.00 0.00 C ATOM 272 CG ASN A 22 -7.259 -1.683 -17.633 1.00 0.00 C ATOM 273 OD1 ASN A 22 -6.234 -1.193 -18.106 1.00 0.00 O ATOM 274 ND2 ASN A 22 -7.875 -1.171 -16.574 1.00 0.00 N ATOM 0 H ASN A 22 -5.428 -4.786 -17.518 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.233 -3.986 -16.497 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.617 -2.976 -19.301 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.971 -2.838 -18.197 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.500 -0.338 -16.119 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.723 -1.610 -16.215 1.00 0.00 H new ATOM 281 N ARG A 23 -8.200 -6.506 -17.401 1.00 0.00 N ATOM 282 CA ARG A 23 -9.172 -7.592 -17.433 1.00 0.00 C ATOM 283 C ARG A 23 -9.419 -8.143 -16.032 1.00 0.00 C ATOM 284 O ARG A 23 -8.571 -8.052 -15.144 1.00 0.00 O ATOM 285 CB ARG A 23 -8.686 -8.712 -18.355 1.00 0.00 C ATOM 286 CG ARG A 23 -8.838 -8.394 -19.833 1.00 0.00 C ATOM 287 CD ARG A 23 -9.078 -9.653 -20.652 1.00 0.00 C ATOM 288 NE ARG A 23 -10.479 -10.064 -20.626 1.00 0.00 N ATOM 289 CZ ARG A 23 -10.885 -11.304 -20.876 1.00 0.00 C ATOM 290 NH1 ARG A 23 -10.001 -12.249 -21.168 1.00 0.00 N ATOM 291 NH2 ARG A 23 -12.177 -11.602 -20.833 1.00 0.00 N ATOM 0 H ARG A 23 -7.242 -6.802 -17.212 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.111 -7.194 -17.818 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.637 -8.916 -18.142 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.240 -9.623 -18.129 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.669 -7.703 -19.974 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.940 -7.891 -20.192 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.770 -9.479 -21.683 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.456 -10.461 -20.266 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.184 -9.361 -20.404 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.007 -12.024 -21.201 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.316 -13.200 -21.359 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.860 -10.879 -20.608 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.487 -12.554 -21.025 1.00 0.00 H new ATOM 305 N PRO A 24 -10.609 -8.728 -15.827 1.00 0.00 N ATOM 306 CA PRO A 24 -10.995 -9.305 -14.535 1.00 0.00 C ATOM 307 C PRO A 24 -10.207 -10.568 -14.206 1.00 0.00 C ATOM 308 O PRO A 24 -10.416 -11.618 -14.813 1.00 0.00 O ATOM 309 CB PRO A 24 -12.478 -9.633 -14.723 1.00 0.00 C ATOM 310 CG PRO A 24 -12.642 -9.816 -16.193 1.00 0.00 C ATOM 311 CD PRO A 24 -11.668 -8.871 -16.839 1.00 0.00 C ATOM 0 HA PRO A 24 -10.797 -8.623 -13.708 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.756 -10.535 -14.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.112 -8.828 -14.351 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.437 -10.846 -16.483 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.664 -9.595 -16.502 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.278 -9.273 -17.774 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.132 -7.913 -17.073 1.00 0.00 H new ATOM 319 N VAL A 25 -9.300 -10.459 -13.240 1.00 0.00 N ATOM 320 CA VAL A 25 -8.482 -11.594 -12.829 1.00 0.00 C ATOM 321 C VAL A 25 -9.090 -12.302 -11.623 1.00 0.00 C ATOM 322 O VAL A 25 -9.361 -11.679 -10.595 1.00 0.00 O ATOM 323 CB VAL A 25 -7.047 -11.155 -12.482 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.304 -10.721 -13.737 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.067 -10.037 -11.451 1.00 0.00 C ATOM 0 H VAL A 25 -9.113 -9.597 -12.728 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.450 -12.283 -13.673 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.519 -12.006 -12.051 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.292 -10.414 -13.473 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.259 -11.553 -14.439 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.828 -9.884 -14.199 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.045 -9.739 -11.217 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.612 -9.182 -11.852 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.559 -10.387 -10.544 1.00 0.00 H new ATOM 335 N LEU A 26 -9.302 -13.606 -11.755 1.00 0.00 N ATOM 336 CA LEU A 26 -9.878 -14.401 -10.676 1.00 0.00 C ATOM 337 C LEU A 26 -9.036 -15.644 -10.405 1.00 0.00 C ATOM 338 O LEU A 26 -8.768 -15.984 -9.253 1.00 0.00 O ATOM 339 CB LEU A 26 -11.311 -14.808 -11.024 1.00 0.00 C ATOM 340 CG LEU A 26 -12.241 -13.678 -11.467 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.595 -14.233 -11.882 1.00 0.00 C ATOM 342 CD2 LEU A 26 -12.401 -12.652 -10.355 1.00 0.00 C ATOM 0 H LEU A 26 -9.084 -14.136 -12.599 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.889 -13.789 -9.774 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.273 -15.553 -11.819 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.751 -15.293 -10.153 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.795 -13.183 -12.329 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.244 -13.414 -12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.464 -14.929 -12.711 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.049 -14.754 -11.039 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.066 -11.855 -10.688 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.825 -13.134 -9.474 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.427 -12.231 -10.105 1.00 0.00 H new ATOM 354 N GLU A 27 -8.620 -16.315 -11.474 1.00 0.00 N ATOM 355 CA GLU A 27 -7.806 -17.519 -11.351 1.00 0.00 C ATOM 356 C GLU A 27 -6.345 -17.225 -11.679 1.00 0.00 C ATOM 357 O GLU A 27 -6.046 -16.436 -12.574 1.00 0.00 O ATOM 358 CB GLU A 27 -8.337 -18.617 -12.275 1.00 0.00 C ATOM 359 CG GLU A 27 -8.605 -18.142 -13.693 1.00 0.00 C ATOM 360 CD GLU A 27 -8.922 -19.283 -14.640 1.00 0.00 C ATOM 361 OE1 GLU A 27 -9.876 -20.038 -14.359 1.00 0.00 O ATOM 362 OE2 GLU A 27 -8.217 -19.420 -15.662 1.00 0.00 O ATOM 0 H GLU A 27 -8.833 -16.046 -12.435 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.866 -17.863 -10.318 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.617 -19.435 -12.305 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.259 -19.019 -11.855 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.438 -17.439 -13.685 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.734 -17.600 -14.061 1.00 0.00 H new ATOM 369 N ASN A 28 -5.440 -17.865 -10.947 1.00 0.00 N ATOM 370 CA ASN A 28 -4.010 -17.672 -11.159 1.00 0.00 C ATOM 371 C ASN A 28 -3.676 -16.190 -11.297 1.00 0.00 C ATOM 372 O ASN A 28 -2.974 -15.784 -12.224 1.00 0.00 O ATOM 373 CB ASN A 28 -3.551 -18.428 -12.408 1.00 0.00 C ATOM 374 CG ASN A 28 -4.349 -18.046 -13.640 1.00 0.00 C ATOM 375 OD1 ASN A 28 -4.025 -17.077 -14.327 1.00 0.00 O ATOM 376 ND2 ASN A 28 -5.398 -18.808 -13.925 1.00 0.00 N ATOM 0 H ASN A 28 -5.671 -18.522 -10.202 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.483 -18.066 -10.290 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.495 -18.225 -12.585 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.645 -19.500 -12.236 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.973 -18.600 -14.742 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.629 -19.601 -13.327 1.00 0.00 H new ATOM 383 N TYR A 29 -4.183 -15.386 -10.369 1.00 0.00 N ATOM 384 CA TYR A 29 -3.940 -13.948 -10.388 1.00 0.00 C ATOM 385 C TYR A 29 -2.990 -13.542 -9.266 1.00 0.00 C ATOM 386 O TYR A 29 -2.947 -14.177 -8.211 1.00 0.00 O ATOM 387 CB TYR A 29 -5.260 -13.185 -10.255 1.00 0.00 C ATOM 388 CG TYR A 29 -5.802 -13.154 -8.844 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.599 -14.185 -8.362 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.518 -12.093 -7.993 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.097 -14.160 -7.073 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.010 -12.060 -6.703 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.799 -13.096 -6.248 1.00 0.00 C ATOM 394 OH TYR A 29 -7.293 -13.067 -4.964 1.00 0.00 O ATOM 0 H TYR A 29 -4.765 -15.705 -9.594 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.476 -13.696 -11.342 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.115 -12.162 -10.602 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.002 -13.642 -10.910 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.833 -15.020 -9.006 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.902 -11.280 -8.347 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.716 -14.969 -6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.778 -11.228 -6.054 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.990 -12.250 -4.515 1.00 0.00 H new ATOM 404 N LEU A 30 -2.229 -12.478 -9.500 1.00 0.00 N ATOM 405 CA LEU A 30 -1.279 -11.984 -8.510 1.00 0.00 C ATOM 406 C LEU A 30 -1.807 -10.725 -7.829 1.00 0.00 C ATOM 407 O LEU A 30 -2.771 -10.116 -8.290 1.00 0.00 O ATOM 408 CB LEU A 30 0.070 -11.693 -9.170 1.00 0.00 C ATOM 409 CG LEU A 30 0.474 -12.626 -10.312 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.210 -12.213 -11.606 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.986 -12.633 -10.485 1.00 0.00 C ATOM 0 H LEU A 30 -2.252 -11.941 -10.367 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.147 -12.756 -7.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.053 -10.672 -9.551 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.843 -11.734 -8.403 1.00 0.00 H new ATOM 0 HG LEU A 30 0.152 -13.637 -10.061 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.090 -12.888 -12.407 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.291 -12.260 -11.477 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.081 -11.194 -11.862 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.256 -13.302 -11.302 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.331 -11.624 -10.713 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.456 -12.977 -9.564 1.00 0.00 H new ATOM 423 N SER A 31 -1.166 -10.341 -6.729 1.00 0.00 N ATOM 424 CA SER A 31 -1.572 -9.156 -5.983 1.00 0.00 C ATOM 425 C SER A 31 -0.361 -8.306 -5.613 1.00 0.00 C ATOM 426 O SER A 31 0.320 -8.574 -4.623 1.00 0.00 O ATOM 427 CB SER A 31 -2.333 -9.559 -4.719 1.00 0.00 C ATOM 428 OG SER A 31 -3.724 -9.654 -4.969 1.00 0.00 O ATOM 0 H SER A 31 -0.364 -10.833 -6.335 1.00 0.00 H new ATOM 0 HA SER A 31 -2.229 -8.563 -6.620 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.960 -10.516 -4.356 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.151 -8.827 -3.932 1.00 0.00 H new ATOM 0 HG SER A 31 -4.187 -9.915 -4.146 1.00 0.00 H new ATOM 434 N ALA A 32 -0.098 -7.279 -6.415 1.00 0.00 N ATOM 435 CA ALA A 32 1.029 -6.388 -6.171 1.00 0.00 C ATOM 436 C ALA A 32 0.601 -4.927 -6.251 1.00 0.00 C ATOM 437 O ALA A 32 -0.426 -4.603 -6.847 1.00 0.00 O ATOM 438 CB ALA A 32 2.147 -6.668 -7.165 1.00 0.00 C ATOM 0 H ALA A 32 -0.651 -7.044 -7.239 1.00 0.00 H new ATOM 0 HA ALA A 32 1.398 -6.576 -5.163 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.983 -5.995 -6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.480 -7.700 -7.057 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.781 -6.509 -8.179 1.00 0.00 H new ATOM 444 N MET A 33 1.395 -4.048 -5.647 1.00 0.00 N ATOM 445 CA MET A 33 1.097 -2.621 -5.651 1.00 0.00 C ATOM 446 C MET A 33 -0.347 -2.365 -5.232 1.00 0.00 C ATOM 447 O MET A 33 -1.009 -1.473 -5.763 1.00 0.00 O ATOM 448 CB MET A 33 1.350 -2.029 -7.039 1.00 0.00 C ATOM 449 CG MET A 33 2.817 -2.019 -7.438 1.00 0.00 C ATOM 450 SD MET A 33 3.108 -1.155 -8.993 1.00 0.00 S ATOM 451 CE MET A 33 4.690 -1.844 -9.472 1.00 0.00 C ATOM 0 H MET A 33 2.249 -4.299 -5.149 1.00 0.00 H new ATOM 0 HA MET A 33 1.757 -2.136 -4.931 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.785 -2.599 -7.777 1.00 0.00 H new ATOM 0 HB3 MET A 33 0.968 -1.008 -7.065 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.401 -1.545 -6.649 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.173 -3.046 -7.525 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.780 -1.827 -10.558 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.493 -1.252 -9.032 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.761 -2.872 -9.118 1.00 0.00 H new ATOM 461 N ASP A 34 -0.830 -3.154 -4.278 1.00 0.00 N ATOM 462 CA ASP A 34 -2.196 -3.013 -3.788 1.00 0.00 C ATOM 463 C ASP A 34 -3.203 -3.240 -4.911 1.00 0.00 C ATOM 464 O ASP A 34 -4.319 -2.721 -4.874 1.00 0.00 O ATOM 465 CB ASP A 34 -2.400 -1.626 -3.176 1.00 0.00 C ATOM 466 CG ASP A 34 -1.358 -1.298 -2.125 1.00 0.00 C ATOM 467 OD1 ASP A 34 -0.261 -0.836 -2.502 1.00 0.00 O ATOM 468 OD2 ASP A 34 -1.639 -1.504 -0.926 1.00 0.00 O ATOM 0 H ASP A 34 -0.296 -3.898 -3.829 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.360 -3.769 -3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.365 -0.875 -3.965 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.393 -1.572 -2.729 1.00 0.00 H new ATOM 473 N THR A 35 -2.801 -4.019 -5.911 1.00 0.00 N ATOM 474 CA THR A 35 -3.667 -4.314 -7.045 1.00 0.00 C ATOM 475 C THR A 35 -3.443 -5.733 -7.554 1.00 0.00 C ATOM 476 O THR A 35 -2.597 -6.462 -7.037 1.00 0.00 O ATOM 477 CB THR A 35 -3.433 -3.323 -8.202 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.518 -3.394 -9.134 1.00 0.00 O ATOM 479 CG2 THR A 35 -2.124 -3.624 -8.916 1.00 0.00 C ATOM 0 H THR A 35 -1.881 -4.457 -5.958 1.00 0.00 H new ATOM 0 HA THR A 35 -4.694 -4.216 -6.693 1.00 0.00 H new ATOM 0 HB THR A 35 -3.378 -2.318 -7.785 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.363 -2.760 -9.865 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.981 -2.912 -9.729 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.297 -3.541 -8.210 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.155 -4.635 -9.321 1.00 0.00 H new ATOM 487 N VAL A 36 -4.206 -6.119 -8.572 1.00 0.00 N ATOM 488 CA VAL A 36 -4.089 -7.452 -9.152 1.00 0.00 C ATOM 489 C VAL A 36 -3.356 -7.407 -10.488 1.00 0.00 C ATOM 490 O VAL A 36 -3.358 -6.385 -11.175 1.00 0.00 O ATOM 491 CB VAL A 36 -5.472 -8.097 -9.359 1.00 0.00 C ATOM 492 CG1 VAL A 36 -6.184 -8.273 -8.027 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.311 -7.263 -10.316 1.00 0.00 C ATOM 0 H VAL A 36 -4.911 -5.528 -9.012 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.517 -8.055 -8.447 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.331 -9.083 -9.801 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.159 -8.730 -8.193 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.588 -8.915 -7.378 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.315 -7.300 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.285 -7.734 -10.451 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.445 -6.262 -9.905 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.805 -7.195 -11.279 1.00 0.00 H new ATOM 503 N TRP A 37 -2.730 -8.521 -10.851 1.00 0.00 N ATOM 504 CA TRP A 37 -1.993 -8.609 -12.106 1.00 0.00 C ATOM 505 C TRP A 37 -2.154 -9.988 -12.736 1.00 0.00 C ATOM 506 O TRP A 37 -2.837 -10.855 -12.190 1.00 0.00 O ATOM 507 CB TRP A 37 -0.511 -8.312 -11.873 1.00 0.00 C ATOM 508 CG TRP A 37 -0.257 -6.931 -11.349 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.332 -6.521 -10.048 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.110 -5.778 -12.114 1.00 0.00 C ATOM 511 NE1 TRP A 37 -0.034 -5.182 -9.959 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.242 -4.704 -11.213 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.342 -5.549 -13.473 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.594 -3.422 -11.628 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.691 -4.277 -13.884 1.00 0.00 C ATOM 516 CH2 TRP A 37 0.815 -3.227 -12.965 1.00 0.00 C ATOM 0 H TRP A 37 -2.718 -9.375 -10.294 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.402 -7.867 -12.791 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.108 -9.040 -11.169 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.030 -8.442 -12.810 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.588 -7.156 -9.212 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -0.021 -4.633 -9.099 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.250 -6.352 -14.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.689 -2.611 -10.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.871 -4.089 -14.932 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.090 -2.244 -13.318 1.00 0.00 H new ATOM 527 N HIS A 38 -1.522 -10.185 -13.889 1.00 0.00 N ATOM 528 CA HIS A 38 -1.596 -11.460 -14.593 1.00 0.00 C ATOM 529 C HIS A 38 -0.255 -12.187 -14.543 1.00 0.00 C ATOM 530 O HIS A 38 0.812 -11.576 -14.612 1.00 0.00 O ATOM 531 CB HIS A 38 -2.016 -11.240 -16.047 1.00 0.00 C ATOM 532 CG HIS A 38 -3.495 -11.335 -16.264 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.187 -10.493 -17.109 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.414 -12.180 -15.742 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.468 -10.815 -17.096 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.632 -11.836 -16.274 1.00 0.00 N ATOM 0 H HIS A 38 -0.953 -9.478 -14.355 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.343 -12.079 -14.096 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.672 -10.258 -16.371 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.517 -11.977 -16.676 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.774 -9.739 -17.658 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.225 -12.977 -15.038 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.248 -10.327 -17.661 1.00 0.00 H new ATOM 544 N PRO A 39 -0.309 -13.521 -14.419 1.00 0.00 N ATOM 545 CA PRO A 39 0.892 -14.359 -14.357 1.00 0.00 C ATOM 546 C PRO A 39 1.631 -14.414 -15.690 1.00 0.00 C ATOM 547 O PRO A 39 2.579 -15.181 -15.852 1.00 0.00 O ATOM 548 CB PRO A 39 0.342 -15.741 -13.993 1.00 0.00 C ATOM 549 CG PRO A 39 -1.064 -15.730 -14.486 1.00 0.00 C ATOM 550 CD PRO A 39 -1.547 -14.314 -14.332 1.00 0.00 C ATOM 0 HA PRO A 39 1.621 -13.974 -13.644 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.921 -16.535 -14.465 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.383 -15.913 -12.917 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.115 -16.048 -15.527 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.684 -16.418 -13.912 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.254 -14.043 -15.116 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.055 -14.164 -13.379 1.00 0.00 H new ATOM 558 N GLU A 40 1.190 -13.596 -16.640 1.00 0.00 N ATOM 559 CA GLU A 40 1.810 -13.553 -17.959 1.00 0.00 C ATOM 560 C GLU A 40 2.225 -12.129 -18.319 1.00 0.00 C ATOM 561 O GLU A 40 3.206 -11.918 -19.033 1.00 0.00 O ATOM 562 CB GLU A 40 0.849 -14.099 -19.017 1.00 0.00 C ATOM 563 CG GLU A 40 -0.316 -13.171 -19.318 1.00 0.00 C ATOM 564 CD GLU A 40 -1.321 -13.787 -20.271 1.00 0.00 C ATOM 565 OE1 GLU A 40 -1.672 -14.970 -20.079 1.00 0.00 O ATOM 566 OE2 GLU A 40 -1.757 -13.086 -21.209 1.00 0.00 O ATOM 0 H GLU A 40 0.406 -12.954 -16.521 1.00 0.00 H new ATOM 0 HA GLU A 40 2.703 -14.178 -17.933 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.403 -14.284 -19.938 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.460 -15.060 -18.681 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.817 -12.910 -18.386 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.064 -12.244 -19.746 1.00 0.00 H new ATOM 573 N CYS A 41 1.472 -11.155 -17.819 1.00 0.00 N ATOM 574 CA CYS A 41 1.759 -9.751 -18.087 1.00 0.00 C ATOM 575 C CYS A 41 2.761 -9.199 -17.078 1.00 0.00 C ATOM 576 O CYS A 41 3.735 -8.543 -17.449 1.00 0.00 O ATOM 577 CB CYS A 41 0.470 -8.929 -18.045 1.00 0.00 C ATOM 578 SG CYS A 41 -0.967 -9.759 -18.796 1.00 0.00 S ATOM 0 H CYS A 41 0.658 -11.313 -17.225 1.00 0.00 H new ATOM 0 HA CYS A 41 2.196 -9.678 -19.083 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.237 -8.691 -17.007 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.639 -7.982 -18.559 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.690 -8.885 -19.430 1.00 0.00 H new ATOM 583 N PHE A 42 2.516 -9.469 -15.800 1.00 0.00 N ATOM 584 CA PHE A 42 3.396 -8.998 -14.737 1.00 0.00 C ATOM 585 C PHE A 42 4.856 -9.292 -15.069 1.00 0.00 C ATOM 586 O PHE A 42 5.384 -10.347 -14.717 1.00 0.00 O ATOM 587 CB PHE A 42 3.021 -9.656 -13.407 1.00 0.00 C ATOM 588 CG PHE A 42 3.331 -8.805 -12.209 1.00 0.00 C ATOM 589 CD1 PHE A 42 2.922 -7.483 -12.157 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.032 -9.328 -11.134 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.207 -6.698 -11.056 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.320 -8.548 -10.030 1.00 0.00 C ATOM 593 CZ PHE A 42 3.906 -7.231 -9.991 1.00 0.00 C ATOM 0 H PHE A 42 1.715 -10.011 -15.475 1.00 0.00 H new ATOM 0 HA PHE A 42 3.272 -7.919 -14.648 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.956 -9.887 -13.413 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.552 -10.603 -13.317 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.374 -7.061 -12.986 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.357 -10.358 -11.159 1.00 0.00 H new ATOM 0 HE1 PHE A 42 2.883 -5.668 -11.028 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.868 -8.968 -9.199 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.128 -6.619 -9.129 1.00 0.00 H new ATOM 603 N VAL A 43 5.503 -8.352 -15.750 1.00 0.00 N ATOM 604 CA VAL A 43 6.902 -8.509 -16.130 1.00 0.00 C ATOM 605 C VAL A 43 7.634 -7.172 -16.095 1.00 0.00 C ATOM 606 O VAL A 43 7.010 -6.111 -16.057 1.00 0.00 O ATOM 607 CB VAL A 43 7.036 -9.118 -17.539 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.405 -10.501 -17.584 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.406 -8.201 -18.577 1.00 0.00 C ATOM 0 H VAL A 43 5.081 -7.473 -16.050 1.00 0.00 H new ATOM 0 HA VAL A 43 7.353 -9.186 -15.405 1.00 0.00 H new ATOM 0 HB VAL A 43 8.096 -9.220 -17.773 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.509 -10.916 -18.587 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.906 -11.153 -16.868 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.348 -10.427 -17.330 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.510 -8.646 -19.567 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.349 -8.065 -18.349 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.908 -7.234 -18.560 1.00 0.00 H new ATOM 619 N CYS A 44 8.961 -7.230 -16.107 1.00 0.00 N ATOM 620 CA CYS A 44 9.781 -6.025 -16.076 1.00 0.00 C ATOM 621 C CYS A 44 9.284 -5.004 -17.096 1.00 0.00 C ATOM 622 O CYS A 44 8.459 -5.317 -17.953 1.00 0.00 O ATOM 623 CB CYS A 44 11.244 -6.371 -16.355 1.00 0.00 C ATOM 624 SG CYS A 44 12.419 -5.053 -15.905 1.00 0.00 S ATOM 0 H CYS A 44 9.492 -8.100 -16.138 1.00 0.00 H new ATOM 0 HA CYS A 44 9.703 -5.587 -15.081 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.503 -7.277 -15.807 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.357 -6.597 -17.415 1.00 0.00 H new ATOM 0 HG CYS A 44 13.526 -5.585 -15.481 1.00 0.00 H new ATOM 629 N GLY A 45 9.795 -3.780 -16.996 1.00 0.00 N ATOM 630 CA GLY A 45 9.392 -2.732 -17.915 1.00 0.00 C ATOM 631 C GLY A 45 10.437 -2.461 -18.980 1.00 0.00 C ATOM 632 O GLY A 45 10.105 -2.082 -20.103 1.00 0.00 O ATOM 0 H GLY A 45 10.480 -3.496 -16.296 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.454 -3.014 -18.394 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.202 -1.816 -17.356 1.00 0.00 H new ATOM 636 N ASP A 46 11.703 -2.655 -18.627 1.00 0.00 N ATOM 637 CA ASP A 46 12.800 -2.429 -19.560 1.00 0.00 C ATOM 638 C ASP A 46 13.027 -3.655 -20.439 1.00 0.00 C ATOM 639 O ASP A 46 12.945 -3.577 -21.665 1.00 0.00 O ATOM 640 CB ASP A 46 14.083 -2.087 -18.800 1.00 0.00 C ATOM 641 CG ASP A 46 14.130 -0.634 -18.369 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.075 -0.099 -17.968 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.223 -0.033 -18.431 1.00 0.00 O ATOM 0 H ASP A 46 11.995 -2.968 -17.701 1.00 0.00 H new ATOM 0 HA ASP A 46 12.532 -1.589 -20.201 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.163 -2.727 -17.921 1.00 0.00 H new ATOM 0 HB3 ASP A 46 14.945 -2.304 -19.431 1.00 0.00 H new ATOM 648 N CYS A 47 13.314 -4.787 -19.805 1.00 0.00 N ATOM 649 CA CYS A 47 13.555 -6.030 -20.528 1.00 0.00 C ATOM 650 C CYS A 47 12.243 -6.757 -20.810 1.00 0.00 C ATOM 651 O CYS A 47 12.132 -7.505 -21.782 1.00 0.00 O ATOM 652 CB CYS A 47 14.492 -6.936 -19.728 1.00 0.00 C ATOM 653 SG CYS A 47 13.871 -7.373 -18.072 1.00 0.00 S ATOM 0 H CYS A 47 13.385 -4.869 -18.791 1.00 0.00 H new ATOM 0 HA CYS A 47 14.025 -5.783 -21.480 1.00 0.00 H new ATOM 0 HB2 CYS A 47 14.664 -7.852 -20.293 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.457 -6.440 -19.623 1.00 0.00 H new ATOM 0 HG CYS A 47 13.486 -6.296 -17.455 1.00 0.00 H new ATOM 658 N PHE A 48 11.253 -6.533 -19.953 1.00 0.00 N ATOM 659 CA PHE A 48 9.949 -7.168 -20.108 1.00 0.00 C ATOM 660 C PHE A 48 10.066 -8.685 -19.998 1.00 0.00 C ATOM 661 O PHE A 48 9.623 -9.420 -20.882 1.00 0.00 O ATOM 662 CB PHE A 48 9.331 -6.789 -21.456 1.00 0.00 C ATOM 663 CG PHE A 48 8.555 -5.504 -21.419 1.00 0.00 C ATOM 664 CD1 PHE A 48 7.325 -5.440 -20.785 1.00 0.00 C ATOM 665 CD2 PHE A 48 9.056 -4.359 -22.018 1.00 0.00 C ATOM 666 CE1 PHE A 48 6.609 -4.258 -20.751 1.00 0.00 C ATOM 667 CE2 PHE A 48 8.345 -3.175 -21.987 1.00 0.00 C ATOM 668 CZ PHE A 48 7.120 -3.124 -21.351 1.00 0.00 C ATOM 0 H PHE A 48 11.328 -5.917 -19.144 1.00 0.00 H new ATOM 0 HA PHE A 48 9.302 -6.812 -19.306 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.124 -6.704 -22.199 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.672 -7.593 -21.783 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.921 -6.323 -20.312 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.014 -4.393 -22.515 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.650 -4.221 -20.255 1.00 0.00 H new ATOM 0 HE2 PHE A 48 8.746 -2.291 -22.459 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.563 -2.199 -21.323 1.00 0.00 H new ATOM 678 N THR A 49 10.668 -9.149 -18.907 1.00 0.00 N ATOM 679 CA THR A 49 10.845 -10.578 -18.681 1.00 0.00 C ATOM 680 C THR A 49 10.026 -11.052 -17.486 1.00 0.00 C ATOM 681 O THR A 49 9.787 -10.295 -16.545 1.00 0.00 O ATOM 682 CB THR A 49 12.326 -10.929 -18.445 1.00 0.00 C ATOM 683 OG1 THR A 49 12.519 -12.344 -18.559 1.00 0.00 O ATOM 684 CG2 THR A 49 12.781 -10.459 -17.071 1.00 0.00 C ATOM 0 H THR A 49 11.041 -8.556 -18.166 1.00 0.00 H new ATOM 0 HA THR A 49 10.497 -11.086 -19.580 1.00 0.00 H new ATOM 0 HB THR A 49 12.922 -10.420 -19.202 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.463 -12.558 -18.409 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.830 -10.718 -16.927 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.661 -9.378 -16.998 1.00 0.00 H new ATOM 0 HG23 THR A 49 12.179 -10.944 -16.303 1.00 0.00 H new ATOM 692 N SER A 50 9.597 -12.309 -17.530 1.00 0.00 N ATOM 693 CA SER A 50 8.800 -12.883 -16.452 1.00 0.00 C ATOM 694 C SER A 50 9.537 -12.782 -15.119 1.00 0.00 C ATOM 695 O SER A 50 10.752 -12.590 -15.082 1.00 0.00 O ATOM 696 CB SER A 50 8.472 -14.346 -16.755 1.00 0.00 C ATOM 697 OG SER A 50 7.356 -14.786 -16.000 1.00 0.00 O ATOM 0 H SER A 50 9.788 -12.950 -18.300 1.00 0.00 H new ATOM 0 HA SER A 50 7.871 -12.317 -16.379 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.264 -14.462 -17.819 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.337 -14.970 -16.529 1.00 0.00 H new ATOM 0 HG SER A 50 7.166 -15.723 -16.213 1.00 0.00 H new ATOM 786 N PHE A 57 10.789 -6.616 -7.581 1.00 0.00 N ATOM 787 CA PHE A 57 11.126 -5.380 -6.885 1.00 0.00 C ATOM 788 C PHE A 57 10.373 -4.196 -7.483 1.00 0.00 C ATOM 789 O PHE A 57 10.529 -3.880 -8.662 1.00 0.00 O ATOM 790 CB PHE A 57 12.634 -5.127 -6.953 1.00 0.00 C ATOM 791 CG PHE A 57 13.449 -6.163 -6.233 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.508 -6.179 -4.849 1.00 0.00 C ATOM 793 CD2 PHE A 57 14.156 -7.122 -6.941 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.256 -7.132 -4.184 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.906 -8.077 -6.281 1.00 0.00 C ATOM 796 CZ PHE A 57 14.957 -8.081 -4.901 1.00 0.00 C ATOM 0 HA PHE A 57 10.829 -5.487 -5.842 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.942 -5.096 -7.998 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.849 -4.147 -6.528 1.00 0.00 H new ATOM 0 HD1 PHE A 57 12.963 -5.438 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 57 14.120 -7.123 -8.020 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.292 -7.134 -3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.452 -8.820 -6.844 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.544 -8.825 -4.384 1.00 0.00 H new ATOM 806 N GLU A 58 9.555 -3.546 -6.660 1.00 0.00 N ATOM 807 CA GLU A 58 8.777 -2.397 -7.108 1.00 0.00 C ATOM 808 C GLU A 58 9.628 -1.131 -7.114 1.00 0.00 C ATOM 809 O GLU A 58 10.233 -0.771 -6.103 1.00 0.00 O ATOM 810 CB GLU A 58 7.555 -2.199 -6.209 1.00 0.00 C ATOM 811 CG GLU A 58 6.807 -0.903 -6.475 1.00 0.00 C ATOM 812 CD GLU A 58 7.320 0.249 -5.633 1.00 0.00 C ATOM 813 OE1 GLU A 58 6.967 0.313 -4.437 1.00 0.00 O ATOM 814 OE2 GLU A 58 8.073 1.088 -6.171 1.00 0.00 O ATOM 0 H GLU A 58 9.414 -3.795 -5.681 1.00 0.00 H new ATOM 0 HA GLU A 58 8.442 -2.593 -8.127 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.873 -3.038 -6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.874 -2.217 -5.167 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.897 -0.646 -7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.746 -1.052 -6.273 1.00 0.00 H new ATOM 821 N LEU A 59 9.672 -0.460 -8.260 1.00 0.00 N ATOM 822 CA LEU A 59 10.449 0.767 -8.399 1.00 0.00 C ATOM 823 C LEU A 59 9.659 1.830 -9.154 1.00 0.00 C ATOM 824 O LEU A 59 9.490 1.746 -10.370 1.00 0.00 O ATOM 825 CB LEU A 59 11.764 0.480 -9.126 1.00 0.00 C ATOM 826 CG LEU A 59 12.840 1.562 -9.020 1.00 0.00 C ATOM 827 CD1 LEU A 59 14.225 0.935 -8.977 1.00 0.00 C ATOM 828 CD2 LEU A 59 12.730 2.539 -10.181 1.00 0.00 C ATOM 0 H LEU A 59 9.179 -0.745 -9.106 1.00 0.00 H new ATOM 0 HA LEU A 59 10.667 1.145 -7.400 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.175 -0.452 -8.738 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.544 0.316 -10.181 1.00 0.00 H new ATOM 0 HG LEU A 59 12.684 2.113 -8.092 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.978 1.720 -8.902 1.00 0.00 H new ATOM 0 HD12 LEU A 59 14.300 0.276 -8.112 1.00 0.00 H new ATOM 0 HD13 LEU A 59 14.392 0.359 -9.887 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.503 3.302 -10.089 1.00 0.00 H new ATOM 0 HD22 LEU A 59 12.859 2.003 -11.121 1.00 0.00 H new ATOM 0 HD23 LEU A 59 11.749 3.013 -10.166 1.00 0.00 H new ATOM 840 N ASP A 60 9.178 2.832 -8.425 1.00 0.00 N ATOM 841 CA ASP A 60 8.408 3.914 -9.026 1.00 0.00 C ATOM 842 C ASP A 60 7.043 3.417 -9.492 1.00 0.00 C ATOM 843 O ASP A 60 6.581 3.767 -10.577 1.00 0.00 O ATOM 844 CB ASP A 60 9.173 4.520 -10.203 1.00 0.00 C ATOM 845 CG ASP A 60 8.553 5.815 -10.692 1.00 0.00 C ATOM 846 OD1 ASP A 60 8.429 6.757 -9.881 1.00 0.00 O ATOM 847 OD2 ASP A 60 8.193 5.886 -11.885 1.00 0.00 O ATOM 0 H ASP A 60 9.308 2.917 -7.417 1.00 0.00 H new ATOM 0 HA ASP A 60 8.255 4.682 -8.268 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.205 4.705 -9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.201 3.802 -11.023 1.00 0.00 H new ATOM 852 N GLY A 61 6.403 2.597 -8.664 1.00 0.00 N ATOM 853 CA GLY A 61 5.099 2.063 -9.009 1.00 0.00 C ATOM 854 C GLY A 61 5.114 1.294 -10.315 1.00 0.00 C ATOM 855 O GLY A 61 4.143 1.321 -11.071 1.00 0.00 O ATOM 0 H GLY A 61 6.765 2.293 -7.760 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.755 1.407 -8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.382 2.881 -9.081 1.00 0.00 H new ATOM 859 N ARG A 62 6.220 0.606 -10.582 1.00 0.00 N ATOM 860 CA ARG A 62 6.359 -0.172 -11.807 1.00 0.00 C ATOM 861 C ARG A 62 7.175 -1.437 -11.558 1.00 0.00 C ATOM 862 O ARG A 62 8.225 -1.411 -10.916 1.00 0.00 O ATOM 863 CB ARG A 62 7.023 0.670 -12.898 1.00 0.00 C ATOM 864 CG ARG A 62 6.037 1.465 -13.739 1.00 0.00 C ATOM 865 CD ARG A 62 6.735 2.193 -14.877 1.00 0.00 C ATOM 866 NE ARG A 62 5.846 3.135 -15.551 1.00 0.00 N ATOM 867 CZ ARG A 62 5.385 4.245 -14.984 1.00 0.00 C ATOM 868 NH1 ARG A 62 5.728 4.549 -13.740 1.00 0.00 N ATOM 869 NH2 ARG A 62 4.580 5.053 -15.662 1.00 0.00 N ATOM 0 H ARG A 62 7.032 0.572 -9.966 1.00 0.00 H new ATOM 0 HA ARG A 62 5.362 -0.463 -12.138 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.730 1.358 -12.434 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.599 0.014 -13.551 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.280 0.794 -14.145 1.00 0.00 H new ATOM 0 HG3 ARG A 62 5.518 2.187 -13.108 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.602 2.727 -14.488 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.107 1.466 -15.599 1.00 0.00 H new ATOM 0 HE ARG A 62 5.563 2.930 -16.509 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.347 3.930 -13.216 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.373 5.402 -13.307 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.314 4.822 -16.619 1.00 0.00 H new ATOM 0 HH22 ARG A 62 4.227 5.905 -15.226 1.00 0.00 H new ATOM 883 N PRO A 63 6.682 -2.571 -12.077 1.00 0.00 N ATOM 884 CA PRO A 63 7.350 -3.867 -11.924 1.00 0.00 C ATOM 885 C PRO A 63 8.646 -3.949 -12.724 1.00 0.00 C ATOM 886 O PRO A 63 8.643 -3.802 -13.946 1.00 0.00 O ATOM 887 CB PRO A 63 6.322 -4.862 -12.469 1.00 0.00 C ATOM 888 CG PRO A 63 5.492 -4.068 -13.418 1.00 0.00 C ATOM 889 CD PRO A 63 5.435 -2.675 -12.854 1.00 0.00 C ATOM 0 HA PRO A 63 7.641 -4.056 -10.891 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.808 -5.698 -12.972 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.714 -5.282 -11.668 1.00 0.00 H new ATOM 0 HG2 PRO A 63 5.932 -4.067 -14.415 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.492 -4.492 -13.511 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.389 -1.924 -13.642 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.556 -2.532 -12.225 1.00 0.00 H new ATOM 897 N PHE A 64 9.752 -4.186 -12.026 1.00 0.00 N ATOM 898 CA PHE A 64 11.055 -4.288 -12.671 1.00 0.00 C ATOM 899 C PHE A 64 11.798 -5.536 -12.204 1.00 0.00 C ATOM 900 O PHE A 64 11.343 -6.242 -11.303 1.00 0.00 O ATOM 901 CB PHE A 64 11.893 -3.042 -12.375 1.00 0.00 C ATOM 902 CG PHE A 64 11.411 -1.812 -13.089 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.639 -1.649 -14.446 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.731 -0.818 -12.404 1.00 0.00 C ATOM 905 CE1 PHE A 64 11.197 -0.518 -15.107 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.286 0.314 -13.059 1.00 0.00 C ATOM 907 CZ PHE A 64 10.520 0.465 -14.412 1.00 0.00 C ATOM 0 H PHE A 64 9.771 -4.311 -11.014 1.00 0.00 H new ATOM 0 HA PHE A 64 10.895 -4.363 -13.746 1.00 0.00 H new ATOM 0 HB2 PHE A 64 11.885 -2.855 -11.301 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.928 -3.234 -12.658 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.168 -2.415 -14.994 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.547 -0.929 -11.346 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.381 -0.403 -16.165 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.755 1.080 -12.514 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.174 1.350 -14.925 1.00 0.00 H new ATOM 917 N CYS A 65 12.943 -5.803 -12.823 1.00 0.00 N ATOM 918 CA CYS A 65 13.749 -6.966 -12.473 1.00 0.00 C ATOM 919 C CYS A 65 15.036 -6.544 -11.770 1.00 0.00 C ATOM 920 O CYS A 65 15.727 -5.630 -12.218 1.00 0.00 O ATOM 921 CB CYS A 65 14.082 -7.778 -13.727 1.00 0.00 C ATOM 922 SG CYS A 65 15.357 -7.022 -14.785 1.00 0.00 S ATOM 0 H CYS A 65 13.334 -5.229 -13.570 1.00 0.00 H new ATOM 0 HA CYS A 65 13.169 -7.587 -11.790 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.417 -8.771 -13.426 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.172 -7.912 -14.312 1.00 0.00 H new ATOM 0 HG CYS A 65 14.974 -7.068 -16.026 1.00 0.00 H new ATOM 927 N GLU A 66 15.350 -7.218 -10.668 1.00 0.00 N ATOM 928 CA GLU A 66 16.554 -6.912 -9.904 1.00 0.00 C ATOM 929 C GLU A 66 17.655 -6.376 -10.814 1.00 0.00 C ATOM 930 O GLU A 66 18.193 -5.292 -10.585 1.00 0.00 O ATOM 931 CB GLU A 66 17.048 -8.159 -9.168 1.00 0.00 C ATOM 932 CG GLU A 66 17.944 -7.850 -7.980 1.00 0.00 C ATOM 933 CD GLU A 66 18.665 -9.078 -7.459 1.00 0.00 C ATOM 934 OE1 GLU A 66 19.156 -9.873 -8.287 1.00 0.00 O ATOM 935 OE2 GLU A 66 18.739 -9.243 -6.223 1.00 0.00 O ATOM 0 H GLU A 66 14.788 -7.978 -10.285 1.00 0.00 H new ATOM 0 HA GLU A 66 16.304 -6.143 -9.174 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.187 -8.732 -8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.593 -8.792 -9.868 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.678 -7.098 -8.269 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.344 -7.419 -7.179 1.00 0.00 H new ATOM 942 N LEU A 67 17.985 -7.142 -11.848 1.00 0.00 N ATOM 943 CA LEU A 67 19.023 -6.745 -12.794 1.00 0.00 C ATOM 944 C LEU A 67 18.936 -5.254 -13.103 1.00 0.00 C ATOM 945 O LEU A 67 19.888 -4.506 -12.879 1.00 0.00 O ATOM 946 CB LEU A 67 18.898 -7.554 -14.086 1.00 0.00 C ATOM 947 CG LEU A 67 19.890 -7.203 -15.196 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.266 -7.767 -14.879 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.395 -7.722 -16.538 1.00 0.00 C ATOM 0 H LEU A 67 17.549 -8.041 -12.053 1.00 0.00 H new ATOM 0 HA LEU A 67 19.993 -6.947 -12.339 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.014 -8.610 -13.843 1.00 0.00 H new ATOM 0 HB3 LEU A 67 17.888 -7.426 -14.475 1.00 0.00 H new ATOM 0 HG LEU A 67 19.969 -6.118 -15.256 1.00 0.00 H new ATOM 0 HD11 LEU A 67 21.959 -7.508 -15.680 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.624 -7.347 -13.939 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.203 -8.852 -14.791 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.113 -7.463 -17.316 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.286 -8.805 -16.491 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.431 -7.270 -16.770 1.00 0.00 H new ATOM 961 N HIS A 68 17.787 -4.828 -13.619 1.00 0.00 N ATOM 962 CA HIS A 68 17.575 -3.425 -13.956 1.00 0.00 C ATOM 963 C HIS A 68 17.334 -2.594 -12.700 1.00 0.00 C ATOM 964 O HIS A 68 17.983 -1.569 -12.487 1.00 0.00 O ATOM 965 CB HIS A 68 16.389 -3.282 -14.911 1.00 0.00 C ATOM 966 CG HIS A 68 16.768 -3.387 -16.357 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.031 -4.100 -17.278 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.814 -2.861 -17.038 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.608 -4.011 -18.464 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.691 -3.264 -18.345 1.00 0.00 N ATOM 0 H HIS A 68 16.990 -5.434 -13.813 1.00 0.00 H new ATOM 0 HA HIS A 68 18.475 -3.055 -14.447 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.652 -4.052 -14.680 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.908 -2.319 -14.739 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.598 -2.241 -16.630 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.254 -4.471 -19.375 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.332 -3.025 -19.102 1.00 0.00 H new ATOM 978 N TYR A 69 16.398 -3.042 -11.871 1.00 0.00 N ATOM 979 CA TYR A 69 16.069 -2.338 -10.637 1.00 0.00 C ATOM 980 C TYR A 69 17.303 -1.660 -10.051 1.00 0.00 C ATOM 981 O TYR A 69 17.252 -0.502 -9.635 1.00 0.00 O ATOM 982 CB TYR A 69 15.473 -3.308 -9.615 1.00 0.00 C ATOM 983 CG TYR A 69 15.077 -2.648 -8.314 1.00 0.00 C ATOM 984 CD1 TYR A 69 13.807 -2.112 -8.142 1.00 0.00 C ATOM 985 CD2 TYR A 69 15.973 -2.560 -7.255 1.00 0.00 C ATOM 986 CE1 TYR A 69 13.440 -1.508 -6.955 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.615 -1.959 -6.064 1.00 0.00 C ATOM 988 CZ TYR A 69 14.348 -1.435 -5.919 1.00 0.00 C ATOM 989 OH TYR A 69 13.988 -0.834 -4.735 1.00 0.00 O ATOM 0 H TYR A 69 15.854 -3.890 -12.031 1.00 0.00 H new ATOM 0 HA TYR A 69 15.332 -1.570 -10.872 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.597 -3.788 -10.050 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.198 -4.095 -9.408 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.094 -2.169 -8.951 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.967 -2.969 -7.365 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.449 -1.096 -6.839 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.323 -1.900 -5.251 1.00 0.00 H new ATOM 0 HH TYR A 69 14.741 -0.867 -4.109 1.00 0.00 H new ATOM 999 N HIS A 70 18.414 -2.389 -10.023 1.00 0.00 N ATOM 1000 CA HIS A 70 19.664 -1.859 -9.490 1.00 0.00 C ATOM 1001 C HIS A 70 20.242 -0.794 -10.417 1.00 0.00 C ATOM 1002 O HIS A 70 20.491 0.338 -10.001 1.00 0.00 O ATOM 1003 CB HIS A 70 20.678 -2.986 -9.294 1.00 0.00 C ATOM 1004 CG HIS A 70 20.383 -3.859 -8.113 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.190 -3.364 -6.841 1.00 0.00 N ATOM 1006 CD2 HIS A 70 20.246 -5.202 -8.017 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.949 -4.365 -6.013 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.977 -5.491 -6.702 1.00 0.00 N ATOM 0 H HIS A 70 18.474 -3.349 -10.363 1.00 0.00 H new ATOM 0 HA HIS A 70 19.452 -1.399 -8.525 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.703 -3.602 -10.193 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.671 -2.553 -9.176 1.00 0.00 H new ATOM 0 HD2 HIS A 70 20.332 -5.914 -8.825 1.00 0.00 H new ATOM 0 HE1 HIS A 70 19.761 -4.277 -4.953 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.824 -6.424 -6.319 1.00 0.00 H new