USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 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 149:sc= 0.444 USER MOD Set 1.2: A 47 CYS SG : rot -56:sc= 1.24 USER MOD Set 1.3: A 65 CYS SG : rot -143:sc= -0.0279 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -2.66 X(o=-1,f=-1.2) USER MOD Set 2.1: A 18 CYS SG : rot 100:sc= -0.115 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.991 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -5.91! C(o=-5.7!,f=-7.3!) USER MOD Set 2.4: A 41 CYS SG : rot -156:sc= -0.656 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.678 K(o=-0.68,f=-3.4!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) 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 140:sc= -5.11! (180deg=-6.64!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0604 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= -0.622 K(o=-0.62,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -10.993 -5.700 -8.819 1.00 0.00 N ATOM 198 CA PRO A 16 -9.711 -5.199 -9.322 1.00 0.00 C ATOM 199 C PRO A 16 -9.402 -5.705 -10.727 1.00 0.00 C ATOM 200 O PRO A 16 -10.000 -6.674 -11.194 1.00 0.00 O ATOM 201 CB PRO A 16 -8.695 -5.752 -8.319 1.00 0.00 C ATOM 202 CG PRO A 16 -9.346 -6.967 -7.752 1.00 0.00 C ATOM 203 CD PRO A 16 -10.821 -6.673 -7.727 1.00 0.00 C ATOM 0 HA PRO A 16 -9.702 -4.112 -9.403 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.752 -5.999 -8.806 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.470 -5.023 -7.540 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.133 -7.845 -8.362 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.973 -7.178 -6.750 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.413 -7.573 -7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.132 -6.260 -6.768 1.00 0.00 H new ATOM 211 N LYS A 17 -8.463 -5.044 -11.396 1.00 0.00 N ATOM 212 CA LYS A 17 -8.073 -5.427 -12.747 1.00 0.00 C ATOM 213 C LYS A 17 -6.558 -5.368 -12.913 1.00 0.00 C ATOM 214 O LYS A 17 -5.880 -4.585 -12.247 1.00 0.00 O ATOM 215 CB LYS A 17 -8.745 -4.512 -13.773 1.00 0.00 C ATOM 216 CG LYS A 17 -10.180 -4.158 -13.425 1.00 0.00 C ATOM 217 CD LYS A 17 -10.871 -3.438 -14.571 1.00 0.00 C ATOM 218 CE LYS A 17 -11.583 -4.414 -15.494 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.733 -3.777 -16.195 1.00 0.00 N ATOM 0 H LYS A 17 -7.958 -4.240 -11.024 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.400 -6.453 -12.915 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.165 -3.594 -13.863 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.726 -4.998 -14.748 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.731 -5.066 -13.180 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.195 -3.527 -12.536 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.590 -2.723 -14.172 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.136 -2.868 -15.140 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.877 -4.799 -16.230 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.938 -5.267 -14.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.192 -4.475 -16.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.419 -3.432 -15.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.392 -2.978 -16.767 1.00 0.00 H new ATOM 233 N CYS A 18 -6.032 -6.199 -13.806 1.00 0.00 N ATOM 234 CA CYS A 18 -4.597 -6.241 -14.061 1.00 0.00 C ATOM 235 C CYS A 18 -4.050 -4.841 -14.325 1.00 0.00 C ATOM 236 O CYS A 18 -4.667 -4.046 -15.033 1.00 0.00 O ATOM 237 CB CYS A 18 -4.296 -7.152 -15.253 1.00 0.00 C ATOM 238 SG CYS A 18 -2.769 -6.722 -16.149 1.00 0.00 S ATOM 0 H CYS A 18 -6.579 -6.853 -14.366 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.107 -6.642 -13.174 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.221 -8.181 -14.901 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.135 -7.114 -15.947 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.809 -7.514 -15.775 1.00 0.00 H new ATOM 243 N GLY A 19 -2.887 -4.548 -13.751 1.00 0.00 N ATOM 244 CA GLY A 19 -2.277 -3.244 -13.936 1.00 0.00 C ATOM 245 C GLY A 19 -1.555 -3.126 -15.264 1.00 0.00 C ATOM 246 O GLY A 19 -0.490 -2.515 -15.347 1.00 0.00 O ATOM 0 H GLY A 19 -2.357 -5.190 -13.162 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.046 -2.474 -13.874 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.573 -3.057 -13.125 1.00 0.00 H new ATOM 250 N GLY A 20 -2.136 -3.713 -16.306 1.00 0.00 N ATOM 251 CA GLY A 20 -1.526 -3.660 -17.622 1.00 0.00 C ATOM 252 C GLY A 20 -2.553 -3.613 -18.735 1.00 0.00 C ATOM 253 O GLY A 20 -2.473 -2.769 -19.629 1.00 0.00 O ATOM 0 H GLY A 20 -3.018 -4.224 -16.262 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.884 -2.781 -17.687 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.887 -4.532 -17.758 1.00 0.00 H new ATOM 257 N CYS A 21 -3.521 -4.522 -18.684 1.00 0.00 N ATOM 258 CA CYS A 21 -4.568 -4.583 -19.697 1.00 0.00 C ATOM 259 C CYS A 21 -5.862 -3.961 -19.180 1.00 0.00 C ATOM 260 O CYS A 21 -6.727 -3.564 -19.959 1.00 0.00 O ATOM 261 CB CYS A 21 -4.818 -6.033 -20.115 1.00 0.00 C ATOM 262 SG CYS A 21 -3.325 -7.077 -20.107 1.00 0.00 S ATOM 0 H CYS A 21 -3.602 -5.227 -17.951 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.233 -4.014 -20.564 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.558 -6.471 -19.445 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.249 -6.042 -21.116 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.638 -8.285 -20.472 1.00 0.00 H new ATOM 267 N ASN A 22 -5.986 -3.879 -17.859 1.00 0.00 N ATOM 268 CA ASN A 22 -7.174 -3.306 -17.237 1.00 0.00 C ATOM 269 C ASN A 22 -8.362 -4.256 -17.355 1.00 0.00 C ATOM 270 O ASN A 22 -9.482 -3.833 -17.645 1.00 0.00 O ATOM 271 CB ASN A 22 -7.516 -1.962 -17.883 1.00 0.00 C ATOM 272 CG ASN A 22 -8.279 -1.046 -16.945 1.00 0.00 C ATOM 273 OD1 ASN A 22 -8.497 -1.376 -15.779 1.00 0.00 O ATOM 274 ND2 ASN A 22 -8.689 0.111 -17.451 1.00 0.00 N ATOM 0 H ASN A 22 -5.279 -4.202 -17.199 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.960 -3.149 -16.180 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.596 -1.469 -18.199 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.110 -2.134 -18.781 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.207 0.768 -16.867 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.486 0.343 -18.423 1.00 0.00 H new ATOM 281 N ARG A 23 -8.110 -5.541 -17.128 1.00 0.00 N ATOM 282 CA ARG A 23 -9.158 -6.551 -17.210 1.00 0.00 C ATOM 283 C ARG A 23 -9.418 -7.177 -15.842 1.00 0.00 C ATOM 284 O ARG A 23 -8.553 -7.194 -14.966 1.00 0.00 O ATOM 285 CB ARG A 23 -8.772 -7.638 -18.214 1.00 0.00 C ATOM 286 CG ARG A 23 -8.855 -7.185 -19.663 1.00 0.00 C ATOM 287 CD ARG A 23 -9.196 -8.342 -20.589 1.00 0.00 C ATOM 288 NE ARG A 23 -10.638 -8.539 -20.711 1.00 0.00 N ATOM 289 CZ ARG A 23 -11.195 -9.695 -21.054 1.00 0.00 C ATOM 290 NH1 ARG A 23 -10.436 -10.752 -21.306 1.00 0.00 N ATOM 291 NH2 ARG A 23 -12.515 -9.795 -21.143 1.00 0.00 N ATOM 0 H ARG A 23 -7.189 -5.907 -16.886 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.072 -6.063 -17.548 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.756 -7.971 -18.004 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.425 -8.499 -18.073 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.611 -6.406 -19.759 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.904 -6.745 -19.963 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.771 -8.154 -21.575 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.736 -9.256 -20.212 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.251 -7.746 -20.523 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.421 -10.679 -21.237 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.867 -11.638 -21.569 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.102 -8.984 -20.948 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.943 -10.683 -21.406 1.00 0.00 H new ATOM 305 N PRO A 24 -10.638 -7.702 -15.654 1.00 0.00 N ATOM 306 CA PRO A 24 -11.040 -8.338 -14.396 1.00 0.00 C ATOM 307 C PRO A 24 -10.325 -9.665 -14.162 1.00 0.00 C ATOM 308 O PRO A 24 -10.666 -10.680 -14.768 1.00 0.00 O ATOM 309 CB PRO A 24 -12.542 -8.565 -14.577 1.00 0.00 C ATOM 310 CG PRO A 24 -12.738 -8.642 -16.052 1.00 0.00 C ATOM 311 CD PRO A 24 -11.718 -7.716 -16.654 1.00 0.00 C ATOM 0 HA PRO A 24 -10.789 -7.724 -13.531 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.866 -9.483 -14.086 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.121 -7.750 -14.143 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.600 -9.662 -16.411 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.749 -8.341 -16.328 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.367 -8.079 -17.620 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.127 -6.719 -16.818 1.00 0.00 H new ATOM 319 N VAL A 25 -9.331 -9.649 -13.280 1.00 0.00 N ATOM 320 CA VAL A 25 -8.568 -10.851 -12.966 1.00 0.00 C ATOM 321 C VAL A 25 -9.200 -11.615 -11.807 1.00 0.00 C ATOM 322 O VAL A 25 -9.403 -11.064 -10.724 1.00 0.00 O ATOM 323 CB VAL A 25 -7.109 -10.513 -12.609 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.350 -10.054 -13.844 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.059 -9.455 -11.518 1.00 0.00 C ATOM 0 H VAL A 25 -9.035 -8.817 -12.770 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.579 -11.476 -13.859 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.627 -11.415 -12.231 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.321 -9.820 -13.572 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.356 -10.848 -14.591 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.828 -9.165 -14.255 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.020 -9.228 -11.278 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.557 -8.550 -11.866 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.564 -9.827 -10.627 1.00 0.00 H new ATOM 335 N LEU A 26 -9.507 -12.886 -12.040 1.00 0.00 N ATOM 336 CA LEU A 26 -10.115 -13.727 -11.015 1.00 0.00 C ATOM 337 C LEU A 26 -9.333 -15.025 -10.842 1.00 0.00 C ATOM 338 O LEU A 26 -9.064 -15.453 -9.720 1.00 0.00 O ATOM 339 CB LEU A 26 -11.567 -14.038 -11.379 1.00 0.00 C ATOM 340 CG LEU A 26 -12.440 -12.837 -11.744 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.818 -13.296 -12.197 1.00 0.00 C ATOM 342 CD2 LEU A 26 -12.555 -11.884 -10.563 1.00 0.00 C ATOM 0 H LEU A 26 -9.345 -13.357 -12.930 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.092 -13.182 -10.071 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.569 -14.732 -12.220 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.029 -14.555 -10.538 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.967 -12.306 -12.570 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.425 -12.427 -12.453 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.718 -13.939 -13.072 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.300 -13.851 -11.392 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.180 -11.035 -10.840 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.005 -12.405 -9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.563 -11.529 -10.284 1.00 0.00 H new ATOM 354 N GLU A 27 -8.969 -15.645 -11.960 1.00 0.00 N ATOM 355 CA GLU A 27 -8.217 -16.894 -11.930 1.00 0.00 C ATOM 356 C GLU A 27 -6.743 -16.649 -12.243 1.00 0.00 C ATOM 357 O GLU A 27 -6.405 -15.779 -13.044 1.00 0.00 O ATOM 358 CB GLU A 27 -8.802 -17.893 -12.930 1.00 0.00 C ATOM 359 CG GLU A 27 -9.057 -17.298 -14.305 1.00 0.00 C ATOM 360 CD GLU A 27 -9.464 -18.343 -15.326 1.00 0.00 C ATOM 361 OE1 GLU A 27 -8.788 -19.390 -15.406 1.00 0.00 O ATOM 362 OE2 GLU A 27 -10.459 -18.113 -16.045 1.00 0.00 O ATOM 0 H GLU A 27 -9.182 -15.303 -12.897 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.294 -17.310 -10.925 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.119 -18.737 -13.029 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.739 -18.285 -12.534 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.840 -16.543 -14.231 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.156 -16.790 -14.650 1.00 0.00 H new ATOM 369 N ASN A 28 -5.872 -17.422 -11.604 1.00 0.00 N ATOM 370 CA ASN A 28 -4.435 -17.289 -11.812 1.00 0.00 C ATOM 371 C ASN A 28 -4.025 -15.820 -11.855 1.00 0.00 C ATOM 372 O ASN A 28 -3.343 -15.381 -12.781 1.00 0.00 O ATOM 373 CB ASN A 28 -4.020 -17.983 -13.112 1.00 0.00 C ATOM 374 CG ASN A 28 -4.317 -19.470 -13.093 1.00 0.00 C ATOM 375 OD1 ASN A 28 -3.876 -20.191 -12.198 1.00 0.00 O ATOM 376 ND2 ASN A 28 -5.068 -19.936 -14.084 1.00 0.00 N ATOM 0 H ASN A 28 -6.136 -18.147 -10.937 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.927 -17.766 -10.974 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.542 -17.521 -13.950 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.954 -17.830 -13.278 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.301 -20.928 -14.124 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.412 -19.302 -14.805 1.00 0.00 H new ATOM 383 N TYR A 29 -4.445 -15.065 -10.845 1.00 0.00 N ATOM 384 CA TYR A 29 -4.124 -13.645 -10.767 1.00 0.00 C ATOM 385 C TYR A 29 -3.129 -13.372 -9.643 1.00 0.00 C ATOM 386 O TYR A 29 -3.070 -14.109 -8.658 1.00 0.00 O ATOM 387 CB TYR A 29 -5.396 -12.824 -10.548 1.00 0.00 C ATOM 388 CG TYR A 29 -5.913 -12.877 -9.128 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.763 -13.896 -8.715 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.553 -11.908 -8.200 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.239 -13.948 -7.419 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.023 -11.952 -6.902 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.865 -12.974 -6.516 1.00 0.00 C ATOM 394 OH TYR A 29 -7.336 -13.021 -5.224 1.00 0.00 O ATOM 0 H TYR A 29 -5.008 -15.413 -10.069 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.667 -13.350 -11.712 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.199 -11.786 -10.816 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.172 -13.185 -11.222 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.057 -14.660 -9.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.894 -11.106 -8.499 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.900 -14.746 -7.115 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.733 -11.190 -6.193 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.977 -12.263 -4.717 1.00 0.00 H new ATOM 404 N LEU A 30 -2.349 -12.308 -9.798 1.00 0.00 N ATOM 405 CA LEU A 30 -1.356 -11.936 -8.797 1.00 0.00 C ATOM 406 C LEU A 30 -1.807 -10.707 -8.013 1.00 0.00 C ATOM 407 O LEU A 30 -2.772 -10.040 -8.387 1.00 0.00 O ATOM 408 CB LEU A 30 -0.007 -11.662 -9.465 1.00 0.00 C ATOM 409 CG LEU A 30 0.354 -12.567 -10.642 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.330 -12.089 -11.913 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.863 -12.617 -10.833 1.00 0.00 C ATOM 0 H LEU A 30 -2.385 -11.688 -10.607 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.248 -12.768 -8.102 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.001 -10.628 -9.811 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.774 -11.752 -8.710 1.00 0.00 H new ATOM 0 HG LEU A 30 0.002 -13.575 -10.422 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.061 -12.746 -12.740 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.411 -12.106 -11.773 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.009 -11.072 -12.138 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.102 -13.266 -11.675 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.238 -11.613 -11.031 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.331 -13.008 -9.930 1.00 0.00 H new ATOM 423 N SER A 31 -1.102 -10.413 -6.926 1.00 0.00 N ATOM 424 CA SER A 31 -1.431 -9.266 -6.088 1.00 0.00 C ATOM 425 C SER A 31 -0.176 -8.475 -5.734 1.00 0.00 C ATOM 426 O SER A 31 0.555 -8.830 -4.809 1.00 0.00 O ATOM 427 CB SER A 31 -2.136 -9.725 -4.811 1.00 0.00 C ATOM 428 OG SER A 31 -3.541 -9.766 -4.990 1.00 0.00 O ATOM 0 H SER A 31 -0.299 -10.953 -6.605 1.00 0.00 H new ATOM 0 HA SER A 31 -2.102 -8.617 -6.651 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.774 -10.713 -4.527 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.890 -9.048 -3.993 1.00 0.00 H new ATOM 0 HG SER A 31 -3.968 -10.064 -4.160 1.00 0.00 H new ATOM 434 N ALA A 32 0.068 -7.399 -6.475 1.00 0.00 N ATOM 435 CA ALA A 32 1.233 -6.556 -6.239 1.00 0.00 C ATOM 436 C ALA A 32 0.840 -5.084 -6.166 1.00 0.00 C ATOM 437 O ALA A 32 -0.205 -4.685 -6.679 1.00 0.00 O ATOM 438 CB ALA A 32 2.272 -6.773 -7.329 1.00 0.00 C ATOM 0 H ALA A 32 -0.526 -7.091 -7.244 1.00 0.00 H new ATOM 0 HA ALA A 32 1.666 -6.838 -5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.136 -6.137 -7.139 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.584 -7.817 -7.332 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.841 -6.521 -8.298 1.00 0.00 H new ATOM 444 N MET A 33 1.683 -4.282 -5.525 1.00 0.00 N ATOM 445 CA MET A 33 1.423 -2.854 -5.386 1.00 0.00 C ATOM 446 C MET A 33 -0.017 -2.604 -4.951 1.00 0.00 C ATOM 447 O MET A 33 -0.709 -1.758 -5.519 1.00 0.00 O ATOM 448 CB MET A 33 1.703 -2.132 -6.706 1.00 0.00 C ATOM 449 CG MET A 33 3.107 -2.363 -7.239 1.00 0.00 C ATOM 450 SD MET A 33 3.488 -1.325 -8.664 1.00 0.00 S ATOM 451 CE MET A 33 4.758 -2.303 -9.465 1.00 0.00 C ATOM 0 H MET A 33 2.552 -4.596 -5.094 1.00 0.00 H new ATOM 0 HA MET A 33 2.089 -2.461 -4.618 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.981 -2.463 -7.452 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.548 -1.062 -6.566 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.829 -2.166 -6.447 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.218 -3.411 -7.518 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.615 -2.271 -10.545 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.739 -1.899 -9.217 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.693 -3.335 -9.121 1.00 0.00 H new ATOM 461 N ASP A 34 -0.463 -3.344 -3.942 1.00 0.00 N ATOM 462 CA ASP A 34 -1.821 -3.201 -3.431 1.00 0.00 C ATOM 463 C ASP A 34 -2.842 -3.323 -4.558 1.00 0.00 C ATOM 464 O ASP A 34 -3.931 -2.753 -4.490 1.00 0.00 O ATOM 465 CB ASP A 34 -1.984 -1.856 -2.723 1.00 0.00 C ATOM 466 CG ASP A 34 -0.947 -1.644 -1.637 1.00 0.00 C ATOM 467 OD1 ASP A 34 0.259 -1.647 -1.960 1.00 0.00 O ATOM 468 OD2 ASP A 34 -1.342 -1.475 -0.464 1.00 0.00 O ATOM 0 H ASP A 34 0.096 -4.049 -3.462 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.999 -4.003 -2.715 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.909 -1.052 -3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.981 -1.797 -2.286 1.00 0.00 H new ATOM 473 N THR A 35 -2.482 -4.071 -5.598 1.00 0.00 N ATOM 474 CA THR A 35 -3.365 -4.266 -6.741 1.00 0.00 C ATOM 475 C THR A 35 -3.197 -5.660 -7.333 1.00 0.00 C ATOM 476 O THR A 35 -2.410 -6.466 -6.836 1.00 0.00 O ATOM 477 CB THR A 35 -3.101 -3.219 -7.839 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.167 -3.233 -8.795 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.780 -3.492 -8.542 1.00 0.00 C ATOM 0 H THR A 35 -1.585 -4.551 -5.671 1.00 0.00 H new ATOM 0 HA THR A 35 -4.386 -4.150 -6.376 1.00 0.00 H new ATOM 0 HB THR A 35 -3.047 -2.237 -7.368 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.993 -2.563 -9.489 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.616 -2.739 -9.313 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.967 -3.452 -7.817 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.809 -4.481 -9.000 1.00 0.00 H new ATOM 487 N VAL A 36 -3.941 -5.939 -8.399 1.00 0.00 N ATOM 488 CA VAL A 36 -3.873 -7.237 -9.060 1.00 0.00 C ATOM 489 C VAL A 36 -3.141 -7.136 -10.394 1.00 0.00 C ATOM 490 O VAL A 36 -3.025 -6.054 -10.969 1.00 0.00 O ATOM 491 CB VAL A 36 -5.279 -7.818 -9.301 1.00 0.00 C ATOM 492 CG1 VAL A 36 -6.007 -8.020 -7.981 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.078 -6.913 -10.227 1.00 0.00 C ATOM 0 H VAL A 36 -4.598 -5.284 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.322 -7.903 -8.396 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.174 -8.790 -9.783 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -6.998 -8.431 -8.171 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.442 -8.711 -7.356 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.103 -7.063 -7.468 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.069 -7.339 -10.386 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.176 -5.926 -9.776 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.563 -6.825 -11.184 1.00 0.00 H new ATOM 503 N TRP A 37 -2.650 -8.270 -10.880 1.00 0.00 N ATOM 504 CA TRP A 37 -1.930 -8.310 -12.147 1.00 0.00 C ATOM 505 C TRP A 37 -2.162 -9.635 -12.864 1.00 0.00 C ATOM 506 O TRP A 37 -2.886 -10.501 -12.371 1.00 0.00 O ATOM 507 CB TRP A 37 -0.433 -8.098 -11.913 1.00 0.00 C ATOM 508 CG TRP A 37 -0.111 -6.774 -11.289 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.173 -6.456 -9.963 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.322 -5.590 -11.968 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.195 -5.146 -9.776 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.505 -4.593 -10.990 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.576 -5.276 -13.306 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.927 -3.305 -11.310 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.994 -3.997 -13.622 1.00 0.00 C ATOM 516 CH2 TRP A 37 1.167 -3.025 -12.628 1.00 0.00 C ATOM 0 H TRP A 37 -2.737 -9.174 -10.416 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.310 -7.506 -12.778 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.056 -8.895 -11.272 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.091 -8.180 -12.865 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.468 -7.135 -9.176 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.232 -4.663 -8.878 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.448 -6.019 -14.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.060 -2.554 -10.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.191 -3.743 -14.653 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.496 -2.035 -12.907 1.00 0.00 H new ATOM 527 N HIS A 38 -1.545 -9.787 -14.032 1.00 0.00 N ATOM 528 CA HIS A 38 -1.685 -11.009 -14.817 1.00 0.00 C ATOM 529 C HIS A 38 -0.379 -11.798 -14.832 1.00 0.00 C ATOM 530 O HIS A 38 0.715 -11.234 -14.881 1.00 0.00 O ATOM 531 CB HIS A 38 -2.109 -10.675 -16.247 1.00 0.00 C ATOM 532 CG HIS A 38 -3.594 -10.664 -16.444 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.241 -9.737 -17.233 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.558 -11.476 -15.951 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.540 -9.977 -17.215 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.759 -11.028 -16.445 1.00 0.00 N ATOM 0 H HIS A 38 -0.944 -9.080 -14.455 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.455 -11.624 -14.352 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.708 -9.698 -16.518 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.666 -11.402 -16.928 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.788 -8.984 -17.750 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.411 -12.319 -15.292 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.295 -9.410 -17.740 1.00 0.00 H new ATOM 544 N PRO A 39 -0.493 -13.133 -14.788 1.00 0.00 N ATOM 545 CA PRO A 39 0.669 -14.028 -14.795 1.00 0.00 C ATOM 546 C PRO A 39 1.386 -14.035 -16.141 1.00 0.00 C ATOM 547 O PRO A 39 2.266 -14.861 -16.380 1.00 0.00 O ATOM 548 CB PRO A 39 0.060 -15.402 -14.506 1.00 0.00 C ATOM 549 CG PRO A 39 -1.350 -15.298 -14.974 1.00 0.00 C ATOM 550 CD PRO A 39 -1.764 -13.873 -14.728 1.00 0.00 C ATOM 0 HA PRO A 39 1.425 -13.721 -14.072 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.595 -16.191 -15.034 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.108 -15.641 -13.443 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.430 -15.551 -16.031 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.993 -15.991 -14.431 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.468 -13.523 -15.483 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.251 -13.758 -13.760 1.00 0.00 H new ATOM 558 N GLU A 40 1.004 -13.109 -17.015 1.00 0.00 N ATOM 559 CA GLU A 40 1.612 -13.011 -18.337 1.00 0.00 C ATOM 560 C GLU A 40 2.078 -11.585 -18.617 1.00 0.00 C ATOM 561 O GLU A 40 3.066 -11.369 -19.319 1.00 0.00 O ATOM 562 CB GLU A 40 0.620 -13.455 -19.413 1.00 0.00 C ATOM 563 CG GLU A 40 -0.476 -12.439 -19.687 1.00 0.00 C ATOM 564 CD GLU A 40 -1.660 -13.041 -20.419 1.00 0.00 C ATOM 565 OE1 GLU A 40 -1.856 -14.271 -20.319 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.390 -12.284 -21.092 1.00 0.00 O ATOM 0 H GLU A 40 0.277 -12.417 -16.832 1.00 0.00 H new ATOM 0 HA GLU A 40 2.480 -13.670 -18.359 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.163 -13.649 -20.338 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.163 -14.396 -19.108 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.816 -12.013 -18.743 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.067 -11.619 -20.278 1.00 0.00 H new ATOM 573 N CYS A 41 1.360 -10.615 -18.062 1.00 0.00 N ATOM 574 CA CYS A 41 1.697 -9.209 -18.252 1.00 0.00 C ATOM 575 C CYS A 41 2.730 -8.754 -17.225 1.00 0.00 C ATOM 576 O CYS A 41 3.697 -8.071 -17.562 1.00 0.00 O ATOM 577 CB CYS A 41 0.440 -8.343 -18.145 1.00 0.00 C ATOM 578 SG CYS A 41 -1.038 -9.078 -18.915 1.00 0.00 S ATOM 0 H CYS A 41 0.540 -10.777 -17.477 1.00 0.00 H new ATOM 0 HA CYS A 41 2.125 -9.095 -19.248 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.231 -8.153 -17.092 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.637 -7.377 -18.610 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.877 -8.136 -19.230 1.00 0.00 H new ATOM 583 N PHE A 42 2.518 -9.139 -15.971 1.00 0.00 N ATOM 584 CA PHE A 42 3.430 -8.771 -14.894 1.00 0.00 C ATOM 585 C PHE A 42 4.872 -9.108 -15.263 1.00 0.00 C ATOM 586 O PHE A 42 5.374 -10.182 -14.933 1.00 0.00 O ATOM 587 CB PHE A 42 3.042 -9.489 -13.600 1.00 0.00 C ATOM 588 CG PHE A 42 3.502 -8.780 -12.359 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.246 -7.429 -12.182 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.190 -9.462 -11.369 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.668 -6.774 -11.041 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.615 -8.812 -10.226 1.00 0.00 C ATOM 593 CZ PHE A 42 4.353 -7.466 -10.061 1.00 0.00 C ATOM 0 H PHE A 42 1.723 -9.706 -15.675 1.00 0.00 H new ATOM 0 HA PHE A 42 3.355 -7.694 -14.740 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.958 -9.598 -13.566 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.463 -10.494 -13.612 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.711 -6.883 -12.944 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.397 -10.515 -11.492 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.462 -5.721 -10.915 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.151 -9.356 -9.463 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.683 -6.956 -9.168 1.00 0.00 H new ATOM 603 N VAL A 43 5.532 -8.181 -15.951 1.00 0.00 N ATOM 604 CA VAL A 43 6.916 -8.379 -16.365 1.00 0.00 C ATOM 605 C VAL A 43 7.721 -7.092 -16.221 1.00 0.00 C ATOM 606 O VAL A 43 7.176 -6.039 -15.889 1.00 0.00 O ATOM 607 CB VAL A 43 7.001 -8.865 -17.824 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.301 -10.205 -17.982 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.407 -7.829 -18.766 1.00 0.00 C ATOM 0 H VAL A 43 5.131 -7.287 -16.233 1.00 0.00 H new ATOM 0 HA VAL A 43 7.337 -9.143 -15.711 1.00 0.00 H new ATOM 0 HB VAL A 43 8.051 -8.998 -18.084 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.371 -10.532 -19.019 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.777 -10.943 -17.336 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.252 -10.102 -17.704 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.475 -8.189 -19.793 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.361 -7.661 -18.509 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.958 -6.893 -18.672 1.00 0.00 H new ATOM 619 N CYS A 44 9.022 -7.183 -16.475 1.00 0.00 N ATOM 620 CA CYS A 44 9.905 -6.027 -16.375 1.00 0.00 C ATOM 621 C CYS A 44 9.574 -4.995 -17.449 1.00 0.00 C ATOM 622 O CYS A 44 8.859 -5.288 -18.407 1.00 0.00 O ATOM 623 CB CYS A 44 11.366 -6.462 -16.503 1.00 0.00 C ATOM 624 SG CYS A 44 12.569 -5.161 -16.081 1.00 0.00 S ATOM 0 H CYS A 44 9.489 -8.047 -16.752 1.00 0.00 H new ATOM 0 HA CYS A 44 9.754 -5.569 -15.397 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.536 -7.323 -15.856 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.547 -6.792 -17.526 1.00 0.00 H new ATOM 0 HG CYS A 44 13.639 -5.705 -15.582 1.00 0.00 H new ATOM 629 N GLY A 45 10.099 -3.785 -17.282 1.00 0.00 N ATOM 630 CA GLY A 45 9.848 -2.728 -18.244 1.00 0.00 C ATOM 631 C GLY A 45 10.959 -2.600 -19.268 1.00 0.00 C ATOM 632 O GLY A 45 10.752 -2.062 -20.355 1.00 0.00 O ATOM 0 H GLY A 45 10.694 -3.518 -16.498 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.906 -2.924 -18.757 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.733 -1.781 -17.717 1.00 0.00 H new ATOM 636 N ASP A 46 12.142 -3.094 -18.919 1.00 0.00 N ATOM 637 CA ASP A 46 13.291 -3.032 -19.815 1.00 0.00 C ATOM 638 C ASP A 46 13.501 -4.367 -20.523 1.00 0.00 C ATOM 639 O ASP A 46 13.367 -4.462 -21.744 1.00 0.00 O ATOM 640 CB ASP A 46 14.551 -2.650 -19.037 1.00 0.00 C ATOM 641 CG ASP A 46 14.578 -1.181 -18.664 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.812 -0.401 -19.268 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.365 -0.810 -17.767 1.00 0.00 O ATOM 0 H ASP A 46 12.330 -3.542 -18.022 1.00 0.00 H new ATOM 0 HA ASP A 46 13.093 -2.269 -20.568 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.612 -3.253 -18.131 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.430 -2.886 -19.637 1.00 0.00 H new ATOM 648 N CYS A 47 13.831 -5.396 -19.750 1.00 0.00 N ATOM 649 CA CYS A 47 14.061 -6.725 -20.302 1.00 0.00 C ATOM 650 C CYS A 47 12.740 -7.446 -20.553 1.00 0.00 C ATOM 651 O CYS A 47 12.684 -8.420 -21.304 1.00 0.00 O ATOM 652 CB CYS A 47 14.933 -7.550 -19.354 1.00 0.00 C ATOM 653 SG CYS A 47 14.150 -7.910 -17.749 1.00 0.00 S ATOM 0 H CYS A 47 13.945 -5.335 -18.738 1.00 0.00 H new ATOM 0 HA CYS A 47 14.579 -6.611 -21.254 1.00 0.00 H new ATOM 0 HB2 CYS A 47 15.190 -8.491 -19.840 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.867 -7.016 -19.179 1.00 0.00 H new ATOM 0 HG CYS A 47 13.793 -6.797 -17.181 1.00 0.00 H new ATOM 658 N PHE A 48 11.677 -6.960 -19.920 1.00 0.00 N ATOM 659 CA PHE A 48 10.356 -7.557 -20.074 1.00 0.00 C ATOM 660 C PHE A 48 10.392 -9.048 -19.750 1.00 0.00 C ATOM 661 O PHE A 48 9.941 -9.878 -20.540 1.00 0.00 O ATOM 662 CB PHE A 48 9.839 -7.345 -21.498 1.00 0.00 C ATOM 663 CG PHE A 48 9.610 -5.902 -21.844 1.00 0.00 C ATOM 664 CD1 PHE A 48 8.425 -5.273 -21.499 1.00 0.00 C ATOM 665 CD2 PHE A 48 10.580 -5.174 -22.515 1.00 0.00 C ATOM 666 CE1 PHE A 48 8.211 -3.945 -21.817 1.00 0.00 C ATOM 667 CE2 PHE A 48 10.372 -3.845 -22.835 1.00 0.00 C ATOM 668 CZ PHE A 48 9.186 -3.230 -22.485 1.00 0.00 C ATOM 0 H PHE A 48 11.705 -6.154 -19.295 1.00 0.00 H new ATOM 0 HA PHE A 48 9.680 -7.067 -19.374 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.554 -7.770 -22.203 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.905 -7.893 -21.622 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.660 -5.827 -20.976 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.509 -5.650 -22.791 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.282 -3.467 -21.543 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.136 -3.289 -23.358 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.021 -2.192 -22.733 1.00 0.00 H new ATOM 678 N THR A 49 10.934 -9.381 -18.583 1.00 0.00 N ATOM 679 CA THR A 49 11.031 -10.771 -18.154 1.00 0.00 C ATOM 680 C THR A 49 9.817 -11.178 -17.327 1.00 0.00 C ATOM 681 O THR A 49 9.219 -10.352 -16.637 1.00 0.00 O ATOM 682 CB THR A 49 12.308 -11.015 -17.327 1.00 0.00 C ATOM 683 OG1 THR A 49 12.461 -12.414 -17.065 1.00 0.00 O ATOM 684 CG2 THR A 49 12.255 -10.251 -16.013 1.00 0.00 C ATOM 0 H THR A 49 11.313 -8.707 -17.918 1.00 0.00 H new ATOM 0 HA THR A 49 11.070 -11.379 -19.058 1.00 0.00 H new ATOM 0 HB THR A 49 13.162 -10.658 -17.903 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.276 -12.561 -16.541 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.167 -10.438 -15.446 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.167 -9.184 -16.216 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.393 -10.583 -15.434 1.00 0.00 H new ATOM 692 N SER A 50 9.459 -12.455 -17.400 1.00 0.00 N ATOM 693 CA SER A 50 8.313 -12.971 -16.660 1.00 0.00 C ATOM 694 C SER A 50 8.691 -13.267 -15.212 1.00 0.00 C ATOM 695 O SER A 50 7.951 -13.935 -14.489 1.00 0.00 O ATOM 696 CB SER A 50 7.776 -14.239 -17.328 1.00 0.00 C ATOM 697 OG SER A 50 6.379 -14.367 -17.128 1.00 0.00 O ATOM 0 H SER A 50 9.946 -13.152 -17.964 1.00 0.00 H new ATOM 0 HA SER A 50 7.534 -12.208 -16.666 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.993 -14.211 -18.396 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.286 -15.112 -16.922 1.00 0.00 H new ATOM 0 HG SER A 50 6.059 -15.184 -17.565 1.00 0.00 H new ATOM 786 N PHE A 57 10.972 -6.640 -8.022 1.00 0.00 N ATOM 787 CA PHE A 57 11.172 -5.445 -7.210 1.00 0.00 C ATOM 788 C PHE A 57 10.289 -4.301 -7.698 1.00 0.00 C ATOM 789 O PHE A 57 10.140 -4.089 -8.901 1.00 0.00 O ATOM 790 CB PHE A 57 12.642 -5.020 -7.243 1.00 0.00 C ATOM 791 CG PHE A 57 13.557 -5.971 -6.526 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.897 -7.188 -7.095 1.00 0.00 C ATOM 793 CD2 PHE A 57 14.078 -5.648 -5.284 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.739 -8.065 -6.437 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.921 -6.520 -4.621 1.00 0.00 C ATOM 796 CZ PHE A 57 15.252 -7.730 -5.199 1.00 0.00 C ATOM 0 HA PHE A 57 10.893 -5.683 -6.184 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.963 -4.932 -8.281 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.736 -4.031 -6.795 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.500 -7.454 -8.063 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.822 -4.703 -4.828 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.995 -9.011 -6.890 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.320 -6.256 -3.653 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.911 -8.413 -4.684 1.00 0.00 H new ATOM 806 N GLU A 58 9.706 -3.567 -6.755 1.00 0.00 N ATOM 807 CA GLU A 58 8.836 -2.446 -7.090 1.00 0.00 C ATOM 808 C GLU A 58 9.610 -1.131 -7.064 1.00 0.00 C ATOM 809 O GLU A 58 10.175 -0.750 -6.038 1.00 0.00 O ATOM 810 CB GLU A 58 7.658 -2.376 -6.115 1.00 0.00 C ATOM 811 CG GLU A 58 6.747 -1.183 -6.346 1.00 0.00 C ATOM 812 CD GLU A 58 6.009 -0.761 -5.090 1.00 0.00 C ATOM 813 OE1 GLU A 58 6.560 -0.950 -3.985 1.00 0.00 O ATOM 814 OE2 GLU A 58 4.880 -0.241 -5.212 1.00 0.00 O ATOM 0 H GLU A 58 9.820 -3.728 -5.754 1.00 0.00 H new ATOM 0 HA GLU A 58 8.454 -2.604 -8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.072 -3.291 -6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.043 -2.337 -5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.338 -0.345 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.023 -1.428 -7.123 1.00 0.00 H new ATOM 821 N LEU A 59 9.631 -0.441 -8.199 1.00 0.00 N ATOM 822 CA LEU A 59 10.336 0.831 -8.308 1.00 0.00 C ATOM 823 C LEU A 59 9.393 1.938 -8.769 1.00 0.00 C ATOM 824 O LEU A 59 9.022 2.003 -9.941 1.00 0.00 O ATOM 825 CB LEU A 59 11.508 0.706 -9.283 1.00 0.00 C ATOM 826 CG LEU A 59 12.345 1.968 -9.492 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.369 2.121 -8.377 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.033 1.933 -10.849 1.00 0.00 C ATOM 0 H LEU A 59 9.168 -0.741 -9.057 1.00 0.00 H new ATOM 0 HA LEU A 59 10.719 1.091 -7.321 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.166 -0.088 -8.929 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.118 0.389 -10.250 1.00 0.00 H new ATOM 0 HG LEU A 59 11.679 2.831 -9.466 1.00 0.00 H new ATOM 0 HD11 LEU A 59 13.955 3.025 -8.543 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.855 2.193 -7.418 1.00 0.00 H new ATOM 0 HD13 LEU A 59 14.031 1.255 -8.370 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.624 2.839 -10.981 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.686 1.062 -10.903 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.282 1.873 -11.636 1.00 0.00 H new ATOM 840 N ASP A 60 9.010 2.807 -7.840 1.00 0.00 N ATOM 841 CA ASP A 60 8.113 3.914 -8.152 1.00 0.00 C ATOM 842 C ASP A 60 6.783 3.399 -8.693 1.00 0.00 C ATOM 843 O ASP A 60 6.218 3.970 -9.625 1.00 0.00 O ATOM 844 CB ASP A 60 8.762 4.854 -9.168 1.00 0.00 C ATOM 845 CG ASP A 60 9.933 5.619 -8.583 1.00 0.00 C ATOM 846 OD1 ASP A 60 10.893 4.970 -8.117 1.00 0.00 O ATOM 847 OD2 ASP A 60 9.891 6.867 -8.594 1.00 0.00 O ATOM 0 H ASP A 60 9.307 2.766 -6.865 1.00 0.00 H new ATOM 0 HA ASP A 60 7.921 4.465 -7.231 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.102 4.276 -10.028 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.016 5.560 -9.533 1.00 0.00 H new ATOM 852 N GLY A 61 6.288 2.315 -8.102 1.00 0.00 N ATOM 853 CA GLY A 61 5.029 1.741 -8.540 1.00 0.00 C ATOM 854 C GLY A 61 5.120 1.133 -9.925 1.00 0.00 C ATOM 855 O GLY A 61 4.197 1.264 -10.729 1.00 0.00 O ATOM 0 H GLY A 61 6.736 1.825 -7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.716 0.975 -7.830 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.260 2.513 -8.535 1.00 0.00 H new ATOM 859 N ARG A 62 6.236 0.468 -10.206 1.00 0.00 N ATOM 860 CA ARG A 62 6.444 -0.160 -11.505 1.00 0.00 C ATOM 861 C ARG A 62 7.232 -1.459 -11.361 1.00 0.00 C ATOM 862 O ARG A 62 8.266 -1.517 -10.696 1.00 0.00 O ATOM 863 CB ARG A 62 7.183 0.795 -12.444 1.00 0.00 C ATOM 864 CG ARG A 62 6.316 1.929 -12.965 1.00 0.00 C ATOM 865 CD ARG A 62 7.042 2.744 -14.024 1.00 0.00 C ATOM 866 NE ARG A 62 6.206 3.815 -14.560 1.00 0.00 N ATOM 867 CZ ARG A 62 6.058 4.996 -13.970 1.00 0.00 C ATOM 868 NH1 ARG A 62 6.687 5.257 -12.833 1.00 0.00 N ATOM 869 NH2 ARG A 62 5.279 5.920 -14.519 1.00 0.00 N ATOM 0 H ARG A 62 7.010 0.350 -9.552 1.00 0.00 H new ATOM 0 HA ARG A 62 5.467 -0.393 -11.929 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.040 1.216 -11.919 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.574 0.229 -13.290 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.396 1.522 -13.385 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.029 2.578 -12.138 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.948 3.172 -13.594 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.354 2.087 -14.836 1.00 0.00 H new ATOM 0 HE ARG A 62 5.709 3.647 -15.435 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.287 4.550 -12.408 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.571 6.165 -12.383 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.794 5.723 -15.394 1.00 0.00 H new ATOM 0 HH22 ARG A 62 5.166 6.827 -14.066 1.00 0.00 H new ATOM 883 N PRO A 63 6.732 -2.528 -11.999 1.00 0.00 N ATOM 884 CA PRO A 63 7.372 -3.846 -11.956 1.00 0.00 C ATOM 885 C PRO A 63 8.686 -3.877 -12.730 1.00 0.00 C ATOM 886 O PRO A 63 8.763 -3.398 -13.861 1.00 0.00 O ATOM 887 CB PRO A 63 6.340 -4.763 -12.618 1.00 0.00 C ATOM 888 CG PRO A 63 5.549 -3.865 -13.505 1.00 0.00 C ATOM 889 CD PRO A 63 5.503 -2.533 -12.810 1.00 0.00 C ATOM 0 HA PRO A 63 7.633 -4.140 -10.939 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.823 -5.557 -13.188 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.705 -5.245 -11.875 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.015 -3.777 -14.487 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.545 -4.258 -13.663 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.489 -1.708 -13.523 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.612 -2.434 -12.190 1.00 0.00 H new ATOM 897 N PHE A 64 9.717 -4.444 -12.112 1.00 0.00 N ATOM 898 CA PHE A 64 11.029 -4.537 -12.743 1.00 0.00 C ATOM 899 C PHE A 64 11.799 -5.745 -12.220 1.00 0.00 C ATOM 900 O PHE A 64 11.397 -6.377 -11.243 1.00 0.00 O ATOM 901 CB PHE A 64 11.831 -3.258 -12.491 1.00 0.00 C ATOM 902 CG PHE A 64 11.322 -2.071 -13.257 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.441 -2.016 -14.636 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.726 -1.008 -12.597 1.00 0.00 C ATOM 905 CE1 PHE A 64 10.973 -0.925 -15.344 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.256 0.085 -13.300 1.00 0.00 C ATOM 907 CZ PHE A 64 10.381 0.128 -14.675 1.00 0.00 C ATOM 0 H PHE A 64 9.670 -4.846 -11.176 1.00 0.00 H new ATOM 0 HA PHE A 64 10.881 -4.659 -13.816 1.00 0.00 H new ATOM 0 HB2 PHE A 64 11.810 -3.029 -11.426 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.873 -3.433 -12.758 1.00 0.00 H new ATOM 0 HD1 PHE A 64 11.905 -2.836 -15.164 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.628 -1.034 -11.522 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.070 -0.896 -16.419 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.791 0.906 -12.774 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.017 0.983 -15.225 1.00 0.00 H new ATOM 917 N CYS A 65 12.909 -6.062 -12.879 1.00 0.00 N ATOM 918 CA CYS A 65 13.737 -7.195 -12.483 1.00 0.00 C ATOM 919 C CYS A 65 14.980 -6.725 -11.733 1.00 0.00 C ATOM 920 O CYS A 65 15.693 -5.833 -12.193 1.00 0.00 O ATOM 921 CB CYS A 65 14.147 -8.008 -13.712 1.00 0.00 C ATOM 922 SG CYS A 65 15.508 -7.271 -14.672 1.00 0.00 S ATOM 0 H CYS A 65 13.256 -5.550 -13.690 1.00 0.00 H new ATOM 0 HA CYS A 65 13.149 -7.827 -11.817 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.442 -9.007 -13.391 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.280 -8.125 -14.362 1.00 0.00 H new ATOM 0 HG CYS A 65 15.302 -7.471 -15.940 1.00 0.00 H new ATOM 927 N GLU A 66 15.233 -7.331 -10.578 1.00 0.00 N ATOM 928 CA GLU A 66 16.389 -6.974 -9.765 1.00 0.00 C ATOM 929 C GLU A 66 17.519 -6.430 -10.635 1.00 0.00 C ATOM 930 O GLU A 66 17.981 -5.305 -10.441 1.00 0.00 O ATOM 931 CB GLU A 66 16.880 -8.188 -8.974 1.00 0.00 C ATOM 932 CG GLU A 66 17.750 -7.828 -7.782 1.00 0.00 C ATOM 933 CD GLU A 66 18.643 -8.972 -7.343 1.00 0.00 C ATOM 934 OE1 GLU A 66 19.665 -9.218 -8.017 1.00 0.00 O ATOM 935 OE2 GLU A 66 18.319 -9.622 -6.328 1.00 0.00 O ATOM 0 H GLU A 66 14.653 -8.072 -10.184 1.00 0.00 H new ATOM 0 HA GLU A 66 16.083 -6.195 -9.067 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.018 -8.756 -8.625 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.444 -8.841 -9.640 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.368 -6.967 -8.035 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.113 -7.529 -6.949 1.00 0.00 H new ATOM 942 N LEU A 67 17.959 -7.236 -11.594 1.00 0.00 N ATOM 943 CA LEU A 67 19.035 -6.837 -12.495 1.00 0.00 C ATOM 944 C LEU A 67 18.926 -5.359 -12.852 1.00 0.00 C ATOM 945 O LEU A 67 19.817 -4.567 -12.542 1.00 0.00 O ATOM 946 CB LEU A 67 19.002 -7.685 -13.768 1.00 0.00 C ATOM 947 CG LEU A 67 20.088 -7.386 -14.802 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.382 -8.096 -14.437 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.627 -7.796 -16.193 1.00 0.00 C ATOM 0 H LEU A 67 17.588 -8.170 -11.768 1.00 0.00 H new ATOM 0 HA LEU A 67 19.983 -6.999 -11.983 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.078 -8.734 -13.484 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.030 -7.553 -14.243 1.00 0.00 H new ATOM 0 HG LEU A 67 20.275 -6.312 -14.805 1.00 0.00 H new ATOM 0 HD11 LEU A 67 22.143 -7.872 -15.184 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.721 -7.754 -13.459 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.210 -9.172 -14.406 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.412 -7.576 -16.916 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.412 -8.864 -16.205 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.726 -7.242 -16.456 1.00 0.00 H new ATOM 961 N HIS A 68 17.828 -4.992 -13.505 1.00 0.00 N ATOM 962 CA HIS A 68 17.601 -3.607 -13.902 1.00 0.00 C ATOM 963 C HIS A 68 17.311 -2.734 -12.685 1.00 0.00 C ATOM 964 O HIS A 68 17.846 -1.632 -12.558 1.00 0.00 O ATOM 965 CB HIS A 68 16.439 -3.522 -14.893 1.00 0.00 C ATOM 966 CG HIS A 68 16.862 -3.650 -16.324 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.386 -4.633 -17.165 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.722 -2.909 -17.062 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.935 -4.493 -18.358 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.749 -3.454 -18.323 1.00 0.00 N ATOM 0 H HIS A 68 17.082 -5.634 -13.770 1.00 0.00 H new ATOM 0 HA HIS A 68 18.507 -3.240 -14.384 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.719 -4.307 -14.664 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.926 -2.570 -14.758 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.282 -2.050 -16.723 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.750 -5.122 -19.216 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.307 -3.112 -19.105 1.00 0.00 H new ATOM 978 N TYR A 69 16.462 -3.232 -11.793 1.00 0.00 N ATOM 979 CA TYR A 69 16.100 -2.496 -10.588 1.00 0.00 C ATOM 980 C TYR A 69 17.268 -1.646 -10.097 1.00 0.00 C ATOM 981 O TYR A 69 17.193 -0.417 -10.080 1.00 0.00 O ATOM 982 CB TYR A 69 15.659 -3.462 -9.488 1.00 0.00 C ATOM 983 CG TYR A 69 15.452 -2.798 -8.146 1.00 0.00 C ATOM 984 CD1 TYR A 69 14.548 -1.753 -7.997 1.00 0.00 C ATOM 985 CD2 TYR A 69 16.161 -3.214 -7.026 1.00 0.00 C ATOM 986 CE1 TYR A 69 14.357 -1.143 -6.773 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.975 -2.611 -5.797 1.00 0.00 C ATOM 988 CZ TYR A 69 15.072 -1.575 -5.676 1.00 0.00 C ATOM 989 OH TYR A 69 14.884 -0.971 -4.454 1.00 0.00 O ATOM 0 H TYR A 69 16.012 -4.143 -11.882 1.00 0.00 H new ATOM 0 HA TYR A 69 15.270 -1.833 -10.833 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.731 -3.946 -9.792 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.408 -4.247 -9.384 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.985 -1.412 -8.853 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.870 -4.023 -7.118 1.00 0.00 H new ATOM 0 HE1 TYR A 69 13.651 -0.332 -6.675 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.533 -2.949 -4.936 1.00 0.00 H new ATOM 0 HH TYR A 69 15.463 -1.395 -3.787 1.00 0.00 H new ATOM 999 N HIS A 70 18.347 -2.311 -9.697 1.00 0.00 N ATOM 1000 CA HIS A 70 19.533 -1.619 -9.205 1.00 0.00 C ATOM 1001 C HIS A 70 20.065 -0.644 -10.251 1.00 0.00 C ATOM 1002 O HIS A 70 20.328 0.522 -9.952 1.00 0.00 O ATOM 1003 CB HIS A 70 20.620 -2.627 -8.831 1.00 0.00 C ATOM 1004 CG HIS A 70 20.269 -3.474 -7.647 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.557 -3.108 -6.349 1.00 0.00 N ATOM 1006 CD2 HIS A 70 19.649 -4.675 -7.570 1.00 0.00 C ATOM 1007 CE1 HIS A 70 20.131 -4.049 -5.524 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.576 -5.010 -6.240 1.00 0.00 N ATOM 0 H HIS A 70 18.425 -3.328 -9.704 1.00 0.00 H new ATOM 0 HA HIS A 70 19.251 -1.054 -8.316 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.813 -3.275 -9.686 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.545 -2.090 -8.622 1.00 0.00 H new ATOM 0 HD2 HIS A 70 19.281 -5.260 -8.399 1.00 0.00 H new ATOM 0 HE1 HIS A 70 20.221 -4.034 -4.448 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.160 -5.863 -5.866 1.00 0.00 H new