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 146:sc= 1.1 USER MOD Set 1.2: A 47 CYS SG : rot -54:sc= -1.35! USER MOD Set 1.3: A 65 CYS SG : rot -129:sc= 0.205 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-3!) USER MOD Set 2.1: A 18 CYS SG : rot 166:sc= -0.0831 USER MOD Set 2.2: A 21 CYS SG : rot 101:sc= 1.16 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -6.67! C(o=-6.8!,f=-8.1!) USER MOD Set 2.4: A 41 CYS SG : rot -137:sc= -1.19 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.302 X(o=-0.3,f=0) USER MOD Single : A 28 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.7!) 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 -143:sc= -4.7! (180deg=-5.73!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0117 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 HE2:sc= -3.98! K(o=-4!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -10.992 -5.965 -9.036 1.00 0.00 N ATOM 198 CA PRO A 16 -9.785 -5.395 -9.640 1.00 0.00 C ATOM 199 C PRO A 16 -9.505 -5.965 -11.026 1.00 0.00 C ATOM 200 O PRO A 16 -10.223 -6.843 -11.504 1.00 0.00 O ATOM 201 CB PRO A 16 -8.676 -5.795 -8.663 1.00 0.00 C ATOM 202 CG PRO A 16 -9.191 -7.019 -7.987 1.00 0.00 C ATOM 203 CD PRO A 16 -10.682 -6.847 -7.898 1.00 0.00 C ATOM 0 HA PRO A 16 -9.873 -4.319 -9.788 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.741 -5.995 -9.186 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.476 -5.000 -7.944 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.935 -7.914 -8.553 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.751 -7.132 -6.996 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.202 -7.802 -7.976 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.979 -6.399 -6.950 1.00 0.00 H new ATOM 211 N LYS A 17 -8.456 -5.461 -11.667 1.00 0.00 N ATOM 212 CA LYS A 17 -8.079 -5.921 -12.999 1.00 0.00 C ATOM 213 C LYS A 17 -6.572 -5.810 -13.206 1.00 0.00 C ATOM 214 O LYS A 17 -5.931 -4.892 -12.694 1.00 0.00 O ATOM 215 CB LYS A 17 -8.813 -5.109 -14.068 1.00 0.00 C ATOM 216 CG LYS A 17 -10.325 -5.132 -13.918 1.00 0.00 C ATOM 217 CD LYS A 17 -10.998 -4.205 -14.916 1.00 0.00 C ATOM 218 CE LYS A 17 -12.365 -4.729 -15.329 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.966 -3.911 -16.419 1.00 0.00 N ATOM 0 H LYS A 17 -7.851 -4.733 -11.286 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.364 -6.969 -13.089 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.468 -4.076 -14.028 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.548 -5.496 -15.052 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.690 -6.149 -14.061 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.596 -4.835 -12.905 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.105 -3.213 -14.478 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.366 -4.098 -15.798 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.273 -5.763 -15.660 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.030 -4.729 -14.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.897 -4.300 -16.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.078 -2.929 -16.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.344 -3.932 -17.252 1.00 0.00 H new ATOM 233 N CYS A 18 -6.013 -6.750 -13.962 1.00 0.00 N ATOM 234 CA CYS A 18 -4.581 -6.757 -14.238 1.00 0.00 C ATOM 235 C CYS A 18 -4.089 -5.358 -14.597 1.00 0.00 C ATOM 236 O CYS A 18 -4.751 -4.624 -15.330 1.00 0.00 O ATOM 237 CB CYS A 18 -4.266 -7.728 -15.378 1.00 0.00 C ATOM 238 SG CYS A 18 -2.744 -7.329 -16.295 1.00 0.00 S ATOM 0 H CYS A 18 -6.530 -7.516 -14.394 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.064 -7.084 -13.336 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.178 -8.735 -14.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.105 -7.739 -16.074 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.401 -8.345 -17.029 1.00 0.00 H new ATOM 243 N GLY A 19 -2.922 -4.995 -14.074 1.00 0.00 N ATOM 244 CA GLY A 19 -2.360 -3.686 -14.350 1.00 0.00 C ATOM 245 C GLY A 19 -1.666 -3.625 -15.696 1.00 0.00 C ATOM 246 O GLY A 19 -0.634 -2.970 -15.841 1.00 0.00 O ATOM 0 H GLY A 19 -2.356 -5.584 -13.464 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.154 -2.940 -14.320 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.649 -3.427 -13.566 1.00 0.00 H new ATOM 250 N GLY A 20 -2.232 -4.311 -16.684 1.00 0.00 N ATOM 251 CA GLY A 20 -1.645 -4.320 -18.012 1.00 0.00 C ATOM 252 C GLY A 20 -2.689 -4.426 -19.106 1.00 0.00 C ATOM 253 O GLY A 20 -2.629 -3.706 -20.103 1.00 0.00 O ATOM 0 H GLY A 20 -3.086 -4.861 -16.589 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.064 -3.409 -18.155 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.951 -5.157 -18.094 1.00 0.00 H new ATOM 257 N CYS A 21 -3.647 -5.327 -18.922 1.00 0.00 N ATOM 258 CA CYS A 21 -4.708 -5.528 -19.902 1.00 0.00 C ATOM 259 C CYS A 21 -6.030 -4.955 -19.398 1.00 0.00 C ATOM 260 O CYS A 21 -6.991 -4.828 -20.154 1.00 0.00 O ATOM 261 CB CYS A 21 -4.870 -7.017 -20.212 1.00 0.00 C ATOM 262 SG CYS A 21 -3.306 -7.950 -20.219 1.00 0.00 S ATOM 0 H CYS A 21 -3.711 -5.931 -18.102 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.429 -5.002 -20.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.541 -7.459 -19.476 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.349 -7.124 -21.185 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.183 -8.600 -19.100 1.00 0.00 H new ATOM 267 N ASN A 22 -6.068 -4.610 -18.114 1.00 0.00 N ATOM 268 CA ASN A 22 -7.271 -4.051 -17.509 1.00 0.00 C ATOM 269 C ASN A 22 -8.417 -5.057 -17.548 1.00 0.00 C ATOM 270 O ASN A 22 -9.572 -4.689 -17.766 1.00 0.00 O ATOM 271 CB ASN A 22 -7.680 -2.766 -18.230 1.00 0.00 C ATOM 272 CG ASN A 22 -6.570 -1.733 -18.246 1.00 0.00 C ATOM 273 OD1 ASN A 22 -6.476 -0.894 -17.350 1.00 0.00 O ATOM 274 ND2 ASN A 22 -5.723 -1.790 -19.267 1.00 0.00 N ATOM 0 H ASN A 22 -5.280 -4.708 -17.474 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.050 -3.820 -16.467 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.967 -3.003 -19.255 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.559 -2.343 -17.743 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.956 -1.121 -19.331 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.840 -2.503 -19.987 1.00 0.00 H new ATOM 281 N ARG A 23 -8.091 -6.327 -17.334 1.00 0.00 N ATOM 282 CA ARG A 23 -9.092 -7.386 -17.346 1.00 0.00 C ATOM 283 C ARG A 23 -9.369 -7.888 -15.931 1.00 0.00 C ATOM 284 O ARG A 23 -8.498 -7.881 -15.062 1.00 0.00 O ATOM 285 CB ARG A 23 -8.629 -8.547 -18.229 1.00 0.00 C ATOM 286 CG ARG A 23 -8.958 -8.361 -19.701 1.00 0.00 C ATOM 287 CD ARG A 23 -10.379 -8.802 -20.014 1.00 0.00 C ATOM 288 NE ARG A 23 -10.541 -9.168 -21.419 1.00 0.00 N ATOM 289 CZ ARG A 23 -10.254 -10.371 -21.903 1.00 0.00 C ATOM 290 NH1 ARG A 23 -9.794 -11.320 -21.100 1.00 0.00 N ATOM 291 NH2 ARG A 23 -10.429 -10.627 -23.194 1.00 0.00 N ATOM 0 H ARG A 23 -7.140 -6.648 -17.150 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.015 -6.974 -17.755 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.551 -8.669 -18.119 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.092 -9.468 -17.875 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.833 -7.313 -19.973 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.256 -8.934 -20.307 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.642 -9.653 -19.385 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.071 -7.997 -19.767 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.894 -8.461 -22.064 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.660 -11.127 -20.107 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.574 -12.243 -21.475 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.784 -9.900 -23.815 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.208 -11.551 -23.565 1.00 0.00 H new ATOM 305 N PRO A 24 -10.611 -8.335 -15.694 1.00 0.00 N ATOM 306 CA PRO A 24 -11.032 -8.849 -14.387 1.00 0.00 C ATOM 307 C PRO A 24 -10.382 -10.187 -14.054 1.00 0.00 C ATOM 308 O PRO A 24 -10.794 -11.232 -14.559 1.00 0.00 O ATOM 309 CB PRO A 24 -12.546 -9.013 -14.541 1.00 0.00 C ATOM 310 CG PRO A 24 -12.760 -9.196 -16.004 1.00 0.00 C ATOM 311 CD PRO A 24 -11.701 -8.373 -16.684 1.00 0.00 C ATOM 0 HA PRO A 24 -10.743 -8.183 -13.574 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.911 -9.872 -13.977 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.079 -8.138 -14.169 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.676 -10.247 -16.282 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.757 -8.867 -16.297 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.378 -8.828 -17.620 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.062 -7.373 -16.924 1.00 0.00 H new ATOM 319 N VAL A 25 -9.363 -10.149 -13.200 1.00 0.00 N ATOM 320 CA VAL A 25 -8.657 -11.360 -12.799 1.00 0.00 C ATOM 321 C VAL A 25 -9.392 -12.076 -11.672 1.00 0.00 C ATOM 322 O VAL A 25 -9.865 -11.446 -10.725 1.00 0.00 O ATOM 323 CB VAL A 25 -7.220 -11.045 -12.341 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.280 -10.987 -13.535 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.184 -9.741 -11.559 1.00 0.00 C ATOM 0 H VAL A 25 -9.009 -9.293 -12.773 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.618 -12.009 -13.674 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.883 -11.846 -11.683 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.270 -10.763 -13.192 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.285 -11.948 -14.049 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.611 -10.207 -14.221 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.161 -9.534 -11.243 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.540 -8.928 -12.191 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.825 -9.825 -10.681 1.00 0.00 H new ATOM 335 N LEU A 26 -9.485 -13.397 -11.779 1.00 0.00 N ATOM 336 CA LEU A 26 -10.162 -14.202 -10.769 1.00 0.00 C ATOM 337 C LEU A 26 -9.311 -15.401 -10.366 1.00 0.00 C ATOM 338 O LEU A 26 -8.970 -15.567 -9.195 1.00 0.00 O ATOM 339 CB LEU A 26 -11.519 -14.678 -11.292 1.00 0.00 C ATOM 340 CG LEU A 26 -12.403 -13.608 -11.934 1.00 0.00 C ATOM 341 CD1 LEU A 26 -12.019 -13.401 -13.391 1.00 0.00 C ATOM 342 CD2 LEU A 26 -13.872 -13.990 -11.817 1.00 0.00 C ATOM 0 H LEU A 26 -9.100 -13.934 -12.556 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.317 -13.578 -9.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.347 -15.467 -12.025 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.068 -15.126 -10.464 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.248 -12.669 -11.402 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.659 -12.636 -13.831 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.978 -13.082 -13.451 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.144 -14.336 -13.937 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.487 -13.217 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.042 -14.940 -12.323 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.140 -14.086 -10.765 1.00 0.00 H new ATOM 354 N GLU A 27 -8.968 -16.233 -11.345 1.00 0.00 N ATOM 355 CA GLU A 27 -8.155 -17.416 -11.092 1.00 0.00 C ATOM 356 C GLU A 27 -6.743 -17.233 -11.642 1.00 0.00 C ATOM 357 O GLU A 27 -6.556 -16.701 -12.735 1.00 0.00 O ATOM 358 CB GLU A 27 -8.803 -18.652 -11.720 1.00 0.00 C ATOM 359 CG GLU A 27 -9.225 -18.449 -13.166 1.00 0.00 C ATOM 360 CD GLU A 27 -8.042 -18.334 -14.108 1.00 0.00 C ATOM 361 OE1 GLU A 27 -7.298 -19.328 -14.249 1.00 0.00 O ATOM 362 OE2 GLU A 27 -7.861 -17.252 -14.704 1.00 0.00 O ATOM 0 H GLU A 27 -9.241 -16.109 -12.320 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.091 -17.558 -10.013 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.102 -19.485 -11.668 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.676 -18.933 -11.131 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.853 -19.283 -13.478 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.833 -17.547 -13.240 1.00 0.00 H new ATOM 369 N ASN A 28 -5.753 -17.679 -10.875 1.00 0.00 N ATOM 370 CA ASN A 28 -4.358 -17.564 -11.285 1.00 0.00 C ATOM 371 C ASN A 28 -3.953 -16.100 -11.433 1.00 0.00 C ATOM 372 O ASN A 28 -3.345 -15.711 -12.430 1.00 0.00 O ATOM 373 CB ASN A 28 -4.129 -18.304 -12.604 1.00 0.00 C ATOM 374 CG ASN A 28 -2.729 -18.876 -12.711 1.00 0.00 C ATOM 375 OD1 ASN A 28 -1.740 -18.165 -12.528 1.00 0.00 O ATOM 376 ND2 ASN A 28 -2.638 -20.166 -13.010 1.00 0.00 N ATOM 0 H ASN A 28 -5.891 -18.123 -9.967 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.740 -18.017 -10.510 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.856 -19.111 -12.696 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.304 -17.621 -13.435 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.722 -20.606 -13.096 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.484 -20.717 -13.153 1.00 0.00 H new ATOM 383 N TYR A 29 -4.295 -15.294 -10.434 1.00 0.00 N ATOM 384 CA TYR A 29 -3.969 -13.873 -10.453 1.00 0.00 C ATOM 385 C TYR A 29 -2.988 -13.524 -9.338 1.00 0.00 C ATOM 386 O TYR A 29 -2.908 -14.220 -8.325 1.00 0.00 O ATOM 387 CB TYR A 29 -5.240 -13.035 -10.310 1.00 0.00 C ATOM 388 CG TYR A 29 -5.740 -12.931 -8.887 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.584 -13.898 -8.354 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.369 -11.866 -8.075 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.044 -13.807 -7.055 1.00 0.00 C ATOM 392 CE2 TYR A 29 -5.823 -11.768 -6.774 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.661 -12.741 -6.269 1.00 0.00 C ATOM 394 OH TYR A 29 -7.116 -12.646 -4.974 1.00 0.00 O ATOM 0 H TYR A 29 -4.798 -15.600 -9.601 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.498 -13.647 -11.410 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.049 -12.033 -10.693 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.024 -13.470 -10.931 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.885 -14.735 -8.966 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.715 -11.102 -8.468 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.700 -14.567 -6.657 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.524 -10.935 -6.156 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.752 -11.837 -4.558 1.00 0.00 H new ATOM 404 N LEU A 30 -2.244 -12.441 -9.532 1.00 0.00 N ATOM 405 CA LEU A 30 -1.267 -11.996 -8.543 1.00 0.00 C ATOM 406 C LEU A 30 -1.751 -10.739 -7.828 1.00 0.00 C ATOM 407 O LEU A 30 -2.737 -10.123 -8.231 1.00 0.00 O ATOM 408 CB LEU A 30 0.081 -11.729 -9.213 1.00 0.00 C ATOM 409 CG LEU A 30 0.494 -12.715 -10.307 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.202 -12.381 -11.617 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.005 -12.709 -10.488 1.00 0.00 C ATOM 0 H LEU A 30 -2.298 -11.854 -10.365 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.147 -12.789 -7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.058 -10.728 -9.644 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.853 -11.727 -8.443 1.00 0.00 H new ATOM 0 HG LEU A 30 0.188 -13.716 -10.001 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.104 -13.093 -12.383 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.282 -12.437 -11.480 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.072 -11.373 -11.928 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.281 -13.416 -11.270 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.334 -11.709 -10.771 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.485 -12.997 -9.553 1.00 0.00 H new ATOM 423 N SER A 31 -1.047 -10.362 -6.765 1.00 0.00 N ATOM 424 CA SER A 31 -1.405 -9.178 -5.992 1.00 0.00 C ATOM 425 C SER A 31 -0.171 -8.336 -5.685 1.00 0.00 C ATOM 426 O SER A 31 0.569 -8.618 -4.743 1.00 0.00 O ATOM 427 CB SER A 31 -2.096 -9.584 -4.688 1.00 0.00 C ATOM 428 OG SER A 31 -3.500 -9.671 -4.861 1.00 0.00 O ATOM 0 H SER A 31 -0.226 -10.859 -6.420 1.00 0.00 H new ATOM 0 HA SER A 31 -2.093 -8.579 -6.589 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.708 -10.545 -4.351 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.867 -8.857 -3.909 1.00 0.00 H new ATOM 0 HG SER A 31 -3.918 -9.934 -4.015 1.00 0.00 H new ATOM 434 N ALA A 32 0.044 -7.299 -6.489 1.00 0.00 N ATOM 435 CA ALA A 32 1.187 -6.413 -6.304 1.00 0.00 C ATOM 436 C ALA A 32 0.757 -4.951 -6.327 1.00 0.00 C ATOM 437 O ALA A 32 -0.285 -4.609 -6.885 1.00 0.00 O ATOM 438 CB ALA A 32 2.236 -6.674 -7.375 1.00 0.00 C ATOM 0 H ALA A 32 -0.558 -7.052 -7.274 1.00 0.00 H new ATOM 0 HA ALA A 32 1.622 -6.621 -5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.084 -6.005 -7.225 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.573 -7.708 -7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.803 -6.495 -8.359 1.00 0.00 H new ATOM 444 N MET A 33 1.567 -4.091 -5.717 1.00 0.00 N ATOM 445 CA MET A 33 1.269 -2.664 -5.669 1.00 0.00 C ATOM 446 C MET A 33 -0.179 -2.424 -5.254 1.00 0.00 C ATOM 447 O MET A 33 -0.891 -1.638 -5.878 1.00 0.00 O ATOM 448 CB MET A 33 1.535 -2.020 -7.030 1.00 0.00 C ATOM 449 CG MET A 33 2.946 -2.252 -7.548 1.00 0.00 C ATOM 450 SD MET A 33 3.094 -1.954 -9.320 1.00 0.00 S ATOM 451 CE MET A 33 4.807 -2.399 -9.596 1.00 0.00 C ATOM 0 H MET A 33 2.434 -4.357 -5.250 1.00 0.00 H new ATOM 0 HA MET A 33 1.922 -2.207 -4.925 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.822 -2.413 -7.754 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.356 -0.947 -6.956 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.636 -1.598 -7.015 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.245 -3.277 -7.330 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.242 -1.728 -10.337 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.360 -2.315 -8.661 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.862 -3.425 -9.959 1.00 0.00 H new ATOM 461 N ASP A 34 -0.608 -3.107 -4.198 1.00 0.00 N ATOM 462 CA ASP A 34 -1.971 -2.967 -3.699 1.00 0.00 C ATOM 463 C ASP A 34 -2.984 -3.205 -4.815 1.00 0.00 C ATOM 464 O ASP A 34 -4.106 -2.698 -4.768 1.00 0.00 O ATOM 465 CB ASP A 34 -2.176 -1.577 -3.095 1.00 0.00 C ATOM 466 CG ASP A 34 -3.346 -1.531 -2.133 1.00 0.00 C ATOM 467 OD1 ASP A 34 -3.660 -2.579 -1.530 1.00 0.00 O ATOM 468 OD2 ASP A 34 -3.949 -0.448 -1.982 1.00 0.00 O ATOM 0 H ASP A 34 -0.031 -3.763 -3.671 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.127 -3.717 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.268 -1.273 -2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.340 -0.856 -3.896 1.00 0.00 H new ATOM 473 N THR A 35 -2.582 -3.979 -5.818 1.00 0.00 N ATOM 474 CA THR A 35 -3.453 -4.282 -6.947 1.00 0.00 C ATOM 475 C THR A 35 -3.232 -5.705 -7.445 1.00 0.00 C ATOM 476 O THR A 35 -2.419 -6.447 -6.894 1.00 0.00 O ATOM 477 CB THR A 35 -3.224 -3.301 -8.112 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.280 -3.425 -9.071 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.886 -3.564 -8.786 1.00 0.00 C ATOM 0 H THR A 35 -1.658 -4.408 -5.872 1.00 0.00 H new ATOM 0 HA THR A 35 -4.478 -4.180 -6.592 1.00 0.00 H new ATOM 0 HB THR A 35 -3.217 -2.288 -7.709 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.128 -2.797 -9.808 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.747 -2.859 -9.606 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.082 -3.440 -8.060 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.869 -4.582 -9.176 1.00 0.00 H new ATOM 487 N VAL A 36 -3.962 -6.081 -8.491 1.00 0.00 N ATOM 488 CA VAL A 36 -3.844 -7.417 -9.064 1.00 0.00 C ATOM 489 C VAL A 36 -3.136 -7.374 -10.414 1.00 0.00 C ATOM 490 O VAL A 36 -3.066 -6.327 -11.057 1.00 0.00 O ATOM 491 CB VAL A 36 -5.225 -8.075 -9.242 1.00 0.00 C ATOM 492 CG1 VAL A 36 -5.972 -8.113 -7.917 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.034 -7.339 -10.299 1.00 0.00 C ATOM 0 H VAL A 36 -4.641 -5.480 -8.958 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.254 -8.011 -8.366 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.079 -9.101 -9.579 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -6.946 -8.581 -8.062 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.397 -8.688 -7.191 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.109 -7.097 -7.547 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.007 -7.818 -10.411 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.173 -6.302 -9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.503 -7.369 -11.250 1.00 0.00 H new ATOM 503 N TRP A 37 -2.614 -8.519 -10.838 1.00 0.00 N ATOM 504 CA TRP A 37 -1.912 -8.613 -12.113 1.00 0.00 C ATOM 505 C TRP A 37 -2.106 -9.989 -12.741 1.00 0.00 C ATOM 506 O TRP A 37 -2.773 -10.854 -12.172 1.00 0.00 O ATOM 507 CB TRP A 37 -0.421 -8.333 -11.919 1.00 0.00 C ATOM 508 CG TRP A 37 -0.139 -6.962 -11.384 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.196 -6.564 -10.078 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.242 -5.808 -12.141 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.126 -5.232 -9.978 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.400 -4.746 -11.229 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.467 -5.569 -13.499 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.772 -3.466 -11.635 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.836 -4.299 -13.900 1.00 0.00 C ATOM 516 CH2 TRP A 37 0.986 -3.261 -12.971 1.00 0.00 C ATOM 0 H TRP A 37 -2.663 -9.395 -10.318 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.331 -7.865 -12.786 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.005 -9.074 -11.236 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.092 -8.455 -12.873 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.456 -7.203 -9.247 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.156 -4.693 -9.113 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.355 -6.363 -14.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.887 -2.664 -10.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.012 -4.103 -14.947 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.276 -2.280 -13.316 1.00 0.00 H new ATOM 527 N HIS A 38 -1.520 -10.186 -13.918 1.00 0.00 N ATOM 528 CA HIS A 38 -1.628 -11.458 -14.623 1.00 0.00 C ATOM 529 C HIS A 38 -0.301 -12.210 -14.594 1.00 0.00 C ATOM 530 O HIS A 38 0.776 -11.623 -14.708 1.00 0.00 O ATOM 531 CB HIS A 38 -2.065 -11.228 -16.070 1.00 0.00 C ATOM 532 CG HIS A 38 -3.552 -11.214 -16.251 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.194 -10.374 -17.135 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.523 -11.946 -15.656 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.497 -10.588 -17.076 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.722 -11.538 -16.186 1.00 0.00 N ATOM 0 H HIS A 38 -0.966 -9.481 -14.403 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.380 -12.063 -14.116 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.656 -10.280 -16.418 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.638 -12.009 -16.699 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.381 -12.709 -14.905 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.249 -10.074 -17.656 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.638 -11.908 -15.933 1.00 0.00 H new ATOM 544 N PRO A 39 -0.376 -13.540 -14.436 1.00 0.00 N ATOM 545 CA PRO A 39 0.810 -14.400 -14.388 1.00 0.00 C ATOM 546 C PRO A 39 1.507 -14.502 -15.740 1.00 0.00 C ATOM 547 O PRO A 39 2.397 -15.330 -15.928 1.00 0.00 O ATOM 548 CB PRO A 39 0.244 -15.761 -13.974 1.00 0.00 C ATOM 549 CG PRO A 39 -1.175 -15.734 -14.426 1.00 0.00 C ATOM 550 CD PRO A 39 -1.626 -14.306 -14.293 1.00 0.00 C ATOM 0 HA PRO A 39 1.567 -14.013 -13.707 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.793 -16.577 -14.443 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.314 -15.907 -12.896 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.262 -16.076 -15.457 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.791 -16.396 -13.817 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.351 -14.040 -15.062 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.102 -14.123 -13.330 1.00 0.00 H new ATOM 558 N GLU A 40 1.097 -13.653 -16.677 1.00 0.00 N ATOM 559 CA GLU A 40 1.684 -13.649 -18.012 1.00 0.00 C ATOM 560 C GLU A 40 2.148 -12.248 -18.398 1.00 0.00 C ATOM 561 O GLU A 40 3.106 -12.085 -19.155 1.00 0.00 O ATOM 562 CB GLU A 40 0.674 -14.165 -19.039 1.00 0.00 C ATOM 563 CG GLU A 40 -0.540 -13.266 -19.203 1.00 0.00 C ATOM 564 CD GLU A 40 -1.543 -13.816 -20.199 1.00 0.00 C ATOM 565 OE1 GLU A 40 -1.539 -15.044 -20.427 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.331 -13.019 -20.749 1.00 0.00 O ATOM 0 H GLU A 40 0.362 -12.960 -16.537 1.00 0.00 H new ATOM 0 HA GLU A 40 2.551 -14.310 -18.002 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.171 -14.270 -20.004 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.342 -15.160 -18.741 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.026 -13.139 -18.236 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.215 -12.278 -19.529 1.00 0.00 H new ATOM 573 N CYS A 41 1.462 -11.238 -17.874 1.00 0.00 N ATOM 574 CA CYS A 41 1.801 -9.850 -18.163 1.00 0.00 C ATOM 575 C CYS A 41 2.792 -9.307 -17.137 1.00 0.00 C ATOM 576 O CYS A 41 3.796 -8.690 -17.493 1.00 0.00 O ATOM 577 CB CYS A 41 0.539 -8.987 -18.175 1.00 0.00 C ATOM 578 SG CYS A 41 -0.930 -9.826 -18.852 1.00 0.00 S ATOM 0 H CYS A 41 0.667 -11.355 -17.246 1.00 0.00 H new ATOM 0 HA CYS A 41 2.267 -9.814 -19.147 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.323 -8.664 -17.157 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.732 -8.088 -18.760 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.577 -9.009 -19.628 1.00 0.00 H new ATOM 583 N PHE A 42 2.503 -9.543 -15.861 1.00 0.00 N ATOM 584 CA PHE A 42 3.367 -9.077 -14.783 1.00 0.00 C ATOM 585 C PHE A 42 4.827 -9.413 -15.073 1.00 0.00 C ATOM 586 O PHE A 42 5.314 -10.484 -14.709 1.00 0.00 O ATOM 587 CB PHE A 42 2.942 -9.704 -13.453 1.00 0.00 C ATOM 588 CG PHE A 42 3.401 -8.929 -12.251 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.105 -7.581 -12.125 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.128 -9.548 -11.248 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.527 -6.866 -11.020 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.553 -8.838 -10.140 1.00 0.00 C ATOM 593 CZ PHE A 42 4.251 -7.495 -10.026 1.00 0.00 C ATOM 0 H PHE A 42 1.677 -10.054 -15.549 1.00 0.00 H new ATOM 0 HA PHE A 42 3.268 -7.994 -14.714 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.855 -9.785 -13.430 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.339 -10.718 -13.395 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.539 -7.084 -12.899 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.366 -10.598 -11.332 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.291 -5.816 -10.934 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.120 -9.333 -9.365 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.580 -6.938 -9.161 1.00 0.00 H new ATOM 603 N VAL A 43 5.521 -8.490 -15.731 1.00 0.00 N ATOM 604 CA VAL A 43 6.926 -8.687 -16.069 1.00 0.00 C ATOM 605 C VAL A 43 7.691 -7.369 -16.029 1.00 0.00 C ATOM 606 O VAL A 43 7.101 -6.301 -15.865 1.00 0.00 O ATOM 607 CB VAL A 43 7.083 -9.317 -17.466 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.273 -10.600 -17.568 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.670 -8.328 -18.546 1.00 0.00 C ATOM 0 H VAL A 43 5.134 -7.599 -16.041 1.00 0.00 H new ATOM 0 HA VAL A 43 7.339 -9.366 -15.323 1.00 0.00 H new ATOM 0 HB VAL A 43 8.133 -9.567 -17.617 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.397 -11.030 -18.562 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.622 -11.311 -16.819 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.219 -10.380 -17.396 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.787 -8.790 -19.526 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.627 -8.045 -18.401 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.299 -7.440 -18.486 1.00 0.00 H new ATOM 619 N CYS A 44 9.008 -7.451 -16.180 1.00 0.00 N ATOM 620 CA CYS A 44 9.856 -6.265 -16.162 1.00 0.00 C ATOM 621 C CYS A 44 9.423 -5.270 -17.234 1.00 0.00 C ATOM 622 O CYS A 44 8.662 -5.608 -18.139 1.00 0.00 O ATOM 623 CB CYS A 44 11.320 -6.656 -16.375 1.00 0.00 C ATOM 624 SG CYS A 44 12.500 -5.295 -16.103 1.00 0.00 S ATOM 0 H CYS A 44 9.512 -8.327 -16.316 1.00 0.00 H new ATOM 0 HA CYS A 44 9.752 -5.789 -15.187 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.567 -7.477 -15.702 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.441 -7.030 -17.392 1.00 0.00 H new ATOM 0 HG CYS A 44 13.601 -5.769 -15.601 1.00 0.00 H new ATOM 629 N GLY A 45 9.913 -4.039 -17.124 1.00 0.00 N ATOM 630 CA GLY A 45 9.566 -3.013 -18.090 1.00 0.00 C ATOM 631 C GLY A 45 10.623 -2.846 -19.164 1.00 0.00 C ATOM 632 O GLY A 45 10.317 -2.450 -20.289 1.00 0.00 O ATOM 0 H GLY A 45 10.544 -3.734 -16.383 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.614 -3.266 -18.557 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.425 -2.064 -17.573 1.00 0.00 H new ATOM 636 N ASP A 46 11.869 -3.148 -18.817 1.00 0.00 N ATOM 637 CA ASP A 46 12.975 -3.029 -19.760 1.00 0.00 C ATOM 638 C ASP A 46 13.228 -4.355 -20.471 1.00 0.00 C ATOM 639 O ASP A 46 13.042 -4.467 -21.684 1.00 0.00 O ATOM 640 CB ASP A 46 14.244 -2.575 -19.036 1.00 0.00 C ATOM 641 CG ASP A 46 14.157 -1.138 -18.563 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.028 -0.657 -18.327 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.217 -0.493 -18.427 1.00 0.00 O ATOM 0 H ASP A 46 12.139 -3.477 -17.890 1.00 0.00 H new ATOM 0 HA ASP A 46 12.705 -2.282 -20.507 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.423 -3.226 -18.180 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.099 -2.684 -19.704 1.00 0.00 H new ATOM 648 N CYS A 47 13.653 -5.358 -19.710 1.00 0.00 N ATOM 649 CA CYS A 47 13.933 -6.676 -20.267 1.00 0.00 C ATOM 650 C CYS A 47 12.641 -7.451 -20.506 1.00 0.00 C ATOM 651 O CYS A 47 12.608 -8.397 -21.293 1.00 0.00 O ATOM 652 CB CYS A 47 14.848 -7.465 -19.328 1.00 0.00 C ATOM 653 SG CYS A 47 14.102 -7.845 -17.710 1.00 0.00 S ATOM 0 H CYS A 47 13.811 -5.283 -18.705 1.00 0.00 H new ATOM 0 HA CYS A 47 14.436 -6.539 -21.224 1.00 0.00 H new ATOM 0 HB2 CYS A 47 15.131 -8.399 -19.814 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.765 -6.897 -19.169 1.00 0.00 H new ATOM 0 HG CYS A 47 13.686 -6.746 -17.155 1.00 0.00 H new ATOM 658 N PHE A 48 11.577 -7.043 -19.821 1.00 0.00 N ATOM 659 CA PHE A 48 10.282 -7.699 -19.958 1.00 0.00 C ATOM 660 C PHE A 48 10.392 -9.190 -19.653 1.00 0.00 C ATOM 661 O PHE A 48 9.883 -10.028 -20.397 1.00 0.00 O ATOM 662 CB PHE A 48 9.730 -7.496 -21.371 1.00 0.00 C ATOM 663 CG PHE A 48 9.147 -6.130 -21.596 1.00 0.00 C ATOM 664 CD1 PHE A 48 7.896 -5.805 -21.095 1.00 0.00 C ATOM 665 CD2 PHE A 48 9.849 -5.171 -22.308 1.00 0.00 C ATOM 666 CE1 PHE A 48 7.357 -4.550 -21.302 1.00 0.00 C ATOM 667 CE2 PHE A 48 9.315 -3.913 -22.518 1.00 0.00 C ATOM 668 CZ PHE A 48 8.068 -3.602 -22.013 1.00 0.00 C ATOM 0 H PHE A 48 11.587 -6.261 -19.166 1.00 0.00 H new ATOM 0 HA PHE A 48 9.597 -7.248 -19.239 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.529 -7.664 -22.093 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.963 -8.246 -21.564 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.337 -6.541 -20.537 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.825 -5.409 -22.704 1.00 0.00 H new ATOM 0 HE1 PHE A 48 6.380 -4.310 -20.908 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.872 -3.175 -23.076 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.649 -2.620 -22.173 1.00 0.00 H new ATOM 678 N THR A 49 11.062 -9.514 -18.551 1.00 0.00 N ATOM 679 CA THR A 49 11.242 -10.902 -18.146 1.00 0.00 C ATOM 680 C THR A 49 10.239 -11.295 -17.068 1.00 0.00 C ATOM 681 O THR A 49 9.793 -10.455 -16.286 1.00 0.00 O ATOM 682 CB THR A 49 12.668 -11.155 -17.622 1.00 0.00 C ATOM 683 OG1 THR A 49 12.890 -12.560 -17.464 1.00 0.00 O ATOM 684 CG2 THR A 49 12.889 -10.448 -16.293 1.00 0.00 C ATOM 0 H THR A 49 11.489 -8.833 -17.923 1.00 0.00 H new ATOM 0 HA THR A 49 11.076 -11.513 -19.033 1.00 0.00 H new ATOM 0 HB THR A 49 13.375 -10.756 -18.350 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.799 -12.712 -17.132 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.903 -10.641 -15.942 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.748 -9.375 -16.424 1.00 0.00 H new ATOM 0 HG23 THR A 49 12.174 -10.821 -15.559 1.00 0.00 H new ATOM 692 N SER A 50 9.888 -12.577 -17.030 1.00 0.00 N ATOM 693 CA SER A 50 8.935 -13.080 -16.048 1.00 0.00 C ATOM 694 C SER A 50 9.547 -13.087 -14.651 1.00 0.00 C ATOM 695 O SER A 50 10.752 -13.285 -14.490 1.00 0.00 O ATOM 696 CB SER A 50 8.479 -14.491 -16.426 1.00 0.00 C ATOM 697 OG SER A 50 7.717 -15.076 -15.384 1.00 0.00 O ATOM 0 H SER A 50 10.250 -13.286 -17.668 1.00 0.00 H new ATOM 0 HA SER A 50 8.071 -12.416 -16.043 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.884 -14.452 -17.338 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.348 -15.113 -16.639 1.00 0.00 H new ATOM 0 HG SER A 50 7.436 -15.976 -15.650 1.00 0.00 H new ATOM 786 N PHE A 57 10.646 -6.370 -7.897 1.00 0.00 N ATOM 787 CA PHE A 57 10.941 -5.147 -7.160 1.00 0.00 C ATOM 788 C PHE A 57 10.030 -4.008 -7.609 1.00 0.00 C ATOM 789 O PHE A 57 9.718 -3.880 -8.793 1.00 0.00 O ATOM 790 CB PHE A 57 12.406 -4.750 -7.354 1.00 0.00 C ATOM 791 CG PHE A 57 13.377 -5.809 -6.915 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.446 -7.023 -7.579 1.00 0.00 C ATOM 793 CD2 PHE A 57 14.221 -5.589 -5.838 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.338 -7.998 -7.176 1.00 0.00 C ATOM 795 CE2 PHE A 57 15.115 -6.561 -5.431 1.00 0.00 C ATOM 796 CZ PHE A 57 15.175 -7.767 -6.101 1.00 0.00 C ATOM 0 HA PHE A 57 10.760 -5.338 -6.102 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.577 -4.525 -8.407 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.603 -3.834 -6.797 1.00 0.00 H new ATOM 0 HD1 PHE A 57 12.795 -7.209 -8.421 1.00 0.00 H new ATOM 0 HD2 PHE A 57 14.180 -4.647 -5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.381 -8.941 -7.701 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.766 -6.378 -4.589 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.874 -8.527 -5.786 1.00 0.00 H new ATOM 806 N GLU A 58 9.607 -3.185 -6.655 1.00 0.00 N ATOM 807 CA GLU A 58 8.731 -2.058 -6.952 1.00 0.00 C ATOM 808 C GLU A 58 9.523 -0.755 -7.016 1.00 0.00 C ATOM 809 O GLU A 58 10.077 -0.302 -6.014 1.00 0.00 O ATOM 810 CB GLU A 58 7.630 -1.947 -5.895 1.00 0.00 C ATOM 811 CG GLU A 58 6.743 -0.726 -6.067 1.00 0.00 C ATOM 812 CD GLU A 58 5.957 -0.394 -4.813 1.00 0.00 C ATOM 813 OE1 GLU A 58 5.483 -1.337 -4.144 1.00 0.00 O ATOM 814 OE2 GLU A 58 5.815 0.806 -4.501 1.00 0.00 O ATOM 0 H GLU A 58 9.857 -3.277 -5.670 1.00 0.00 H new ATOM 0 HA GLU A 58 8.274 -2.233 -7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.011 -2.843 -5.932 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.089 -1.916 -4.907 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.359 0.130 -6.342 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.050 -0.898 -6.891 1.00 0.00 H new ATOM 821 N LEU A 59 9.572 -0.158 -8.202 1.00 0.00 N ATOM 822 CA LEU A 59 10.297 1.093 -8.398 1.00 0.00 C ATOM 823 C LEU A 59 9.383 2.165 -8.983 1.00 0.00 C ATOM 824 O LEU A 59 9.177 2.227 -10.195 1.00 0.00 O ATOM 825 CB LEU A 59 11.496 0.871 -9.321 1.00 0.00 C ATOM 826 CG LEU A 59 12.586 1.943 -9.275 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.525 1.699 -8.104 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.360 1.972 -10.585 1.00 0.00 C ATOM 0 H LEU A 59 9.119 -0.519 -9.041 1.00 0.00 H new ATOM 0 HA LEU A 59 10.653 1.435 -7.426 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.948 -0.089 -9.072 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.131 0.796 -10.345 1.00 0.00 H new ATOM 0 HG LEU A 59 12.110 2.913 -9.136 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.294 2.471 -8.087 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.960 1.729 -7.172 1.00 0.00 H new ATOM 0 HD13 LEU A 59 13.995 0.721 -8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 59 14.131 2.740 -10.535 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.825 1.001 -10.754 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.678 2.195 -11.406 1.00 0.00 H new ATOM 840 N ASP A 60 8.839 3.010 -8.113 1.00 0.00 N ATOM 841 CA ASP A 60 7.949 4.083 -8.543 1.00 0.00 C ATOM 842 C ASP A 60 6.638 3.518 -9.082 1.00 0.00 C ATOM 843 O ASP A 60 6.039 4.080 -9.998 1.00 0.00 O ATOM 844 CB ASP A 60 8.628 4.939 -9.613 1.00 0.00 C ATOM 845 CG ASP A 60 8.072 6.348 -9.665 1.00 0.00 C ATOM 846 OD1 ASP A 60 7.946 6.978 -8.593 1.00 0.00 O ATOM 847 OD2 ASP A 60 7.762 6.823 -10.778 1.00 0.00 O ATOM 0 H ASP A 60 8.999 2.973 -7.106 1.00 0.00 H new ATOM 0 HA ASP A 60 7.726 4.707 -7.677 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.699 4.981 -9.415 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.502 4.466 -10.587 1.00 0.00 H new ATOM 852 N GLY A 61 6.199 2.403 -8.507 1.00 0.00 N ATOM 853 CA GLY A 61 4.963 1.781 -8.944 1.00 0.00 C ATOM 854 C GLY A 61 5.097 1.113 -10.298 1.00 0.00 C ATOM 855 O GLY A 61 4.194 1.198 -11.131 1.00 0.00 O ATOM 0 H GLY A 61 6.677 1.919 -7.747 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.652 1.041 -8.207 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.177 2.535 -8.990 1.00 0.00 H new ATOM 859 N ARG A 62 6.226 0.449 -10.520 1.00 0.00 N ATOM 860 CA ARG A 62 6.476 -0.233 -11.784 1.00 0.00 C ATOM 861 C ARG A 62 7.269 -1.517 -11.562 1.00 0.00 C ATOM 862 O ARG A 62 8.303 -1.529 -10.893 1.00 0.00 O ATOM 863 CB ARG A 62 7.233 0.688 -12.743 1.00 0.00 C ATOM 864 CG ARG A 62 6.369 1.783 -13.346 1.00 0.00 C ATOM 865 CD ARG A 62 5.532 1.260 -14.503 1.00 0.00 C ATOM 866 NE ARG A 62 4.226 0.778 -14.060 1.00 0.00 N ATOM 867 CZ ARG A 62 3.164 0.700 -14.854 1.00 0.00 C ATOM 868 NH1 ARG A 62 3.253 1.068 -16.124 1.00 0.00 N ATOM 869 NH2 ARG A 62 2.010 0.251 -14.377 1.00 0.00 N ATOM 0 H ARG A 62 6.983 0.369 -9.841 1.00 0.00 H new ATOM 0 HA ARG A 62 5.513 -0.493 -12.224 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.066 1.146 -12.211 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.659 0.089 -13.548 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.714 2.195 -12.578 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.003 2.598 -13.694 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.395 2.052 -15.239 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.067 0.451 -15.001 1.00 0.00 H new ATOM 0 HE ARG A 62 4.124 0.485 -13.088 1.00 0.00 H new ATOM 0 HH11 ARG A 62 4.139 1.412 -16.494 1.00 0.00 H new ATOM 0 HH12 ARG A 62 2.436 1.007 -16.731 1.00 0.00 H new ATOM 0 HH21 ARG A 62 1.938 -0.034 -13.400 1.00 0.00 H new ATOM 0 HH22 ARG A 62 1.195 0.191 -14.987 1.00 0.00 H new ATOM 883 N PRO A 63 6.776 -2.624 -12.135 1.00 0.00 N ATOM 884 CA PRO A 63 7.423 -3.934 -12.013 1.00 0.00 C ATOM 885 C PRO A 63 8.738 -4.005 -12.782 1.00 0.00 C ATOM 886 O PRO A 63 8.774 -3.784 -13.992 1.00 0.00 O ATOM 887 CB PRO A 63 6.397 -4.894 -12.621 1.00 0.00 C ATOM 888 CG PRO A 63 5.602 -4.055 -13.561 1.00 0.00 C ATOM 889 CD PRO A 63 5.548 -2.683 -12.946 1.00 0.00 C ATOM 0 HA PRO A 63 7.684 -4.165 -10.980 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.886 -5.717 -13.142 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.763 -5.335 -11.852 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.068 -4.023 -14.546 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.600 -4.462 -13.696 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.531 -1.902 -13.706 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.656 -2.552 -12.334 1.00 0.00 H new ATOM 897 N PHE A 64 9.817 -4.314 -12.071 1.00 0.00 N ATOM 898 CA PHE A 64 11.135 -4.413 -12.686 1.00 0.00 C ATOM 899 C PHE A 64 11.911 -5.600 -12.122 1.00 0.00 C ATOM 900 O PHE A 64 11.571 -6.133 -11.065 1.00 0.00 O ATOM 901 CB PHE A 64 11.924 -3.121 -12.464 1.00 0.00 C ATOM 902 CG PHE A 64 11.396 -1.954 -13.248 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.425 -1.963 -14.633 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.871 -0.848 -12.600 1.00 0.00 C ATOM 905 CE1 PHE A 64 10.940 -0.891 -15.358 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.384 0.227 -13.319 1.00 0.00 C ATOM 907 CZ PHE A 64 10.420 0.206 -14.700 1.00 0.00 C ATOM 0 H PHE A 64 9.805 -4.500 -11.068 1.00 0.00 H new ATOM 0 HA PHE A 64 10.998 -4.567 -13.756 1.00 0.00 H new ATOM 0 HB2 PHE A 64 11.908 -2.873 -11.403 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.966 -3.290 -12.736 1.00 0.00 H new ATOM 0 HD1 PHE A 64 11.832 -2.818 -15.152 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.842 -0.826 -11.521 1.00 0.00 H new ATOM 0 HE1 PHE A 64 10.968 -0.911 -16.437 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.976 1.083 -12.802 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.042 1.046 -15.264 1.00 0.00 H new ATOM 917 N CYS A 65 12.956 -6.009 -12.834 1.00 0.00 N ATOM 918 CA CYS A 65 13.781 -7.132 -12.407 1.00 0.00 C ATOM 919 C CYS A 65 15.051 -6.643 -11.718 1.00 0.00 C ATOM 920 O CYS A 65 15.660 -5.661 -12.142 1.00 0.00 O ATOM 921 CB CYS A 65 14.143 -8.011 -13.606 1.00 0.00 C ATOM 922 SG CYS A 65 15.481 -7.338 -14.643 1.00 0.00 S ATOM 0 H CYS A 65 13.251 -5.579 -13.710 1.00 0.00 H new ATOM 0 HA CYS A 65 13.206 -7.722 -11.693 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.438 -8.996 -13.245 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.255 -8.150 -14.222 1.00 0.00 H new ATOM 0 HG CYS A 65 15.108 -7.340 -15.888 1.00 0.00 H new ATOM 927 N GLU A 66 15.445 -7.336 -10.654 1.00 0.00 N ATOM 928 CA GLU A 66 16.643 -6.972 -9.907 1.00 0.00 C ATOM 929 C GLU A 66 17.691 -6.351 -10.826 1.00 0.00 C ATOM 930 O GLU A 66 18.127 -5.219 -10.614 1.00 0.00 O ATOM 931 CB GLU A 66 17.228 -8.200 -9.206 1.00 0.00 C ATOM 932 CG GLU A 66 18.210 -7.859 -8.098 1.00 0.00 C ATOM 933 CD GLU A 66 18.933 -9.080 -7.564 1.00 0.00 C ATOM 934 OE1 GLU A 66 18.322 -10.168 -7.537 1.00 0.00 O ATOM 935 OE2 GLU A 66 20.112 -8.946 -7.172 1.00 0.00 O ATOM 0 H GLU A 66 14.952 -8.152 -10.290 1.00 0.00 H new ATOM 0 HA GLU A 66 16.360 -6.234 -9.156 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.413 -8.792 -8.788 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.730 -8.825 -9.945 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.941 -7.143 -8.473 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.677 -7.371 -7.282 1.00 0.00 H new ATOM 942 N LEU A 67 18.090 -7.099 -11.849 1.00 0.00 N ATOM 943 CA LEU A 67 19.087 -6.624 -12.802 1.00 0.00 C ATOM 944 C LEU A 67 18.906 -5.135 -13.082 1.00 0.00 C ATOM 945 O LEU A 67 19.747 -4.316 -12.710 1.00 0.00 O ATOM 946 CB LEU A 67 18.991 -7.415 -14.107 1.00 0.00 C ATOM 947 CG LEU A 67 20.140 -7.219 -15.097 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.277 -8.182 -14.792 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.651 -7.404 -16.526 1.00 0.00 C ATOM 0 H LEU A 67 17.738 -8.037 -12.040 1.00 0.00 H new ATOM 0 HA LEU A 67 20.074 -6.776 -12.364 1.00 0.00 H new ATOM 0 HB2 LEU A 67 18.926 -8.475 -13.862 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.059 -7.145 -14.604 1.00 0.00 H new ATOM 0 HG LEU A 67 20.515 -6.201 -14.992 1.00 0.00 H new ATOM 0 HD11 LEU A 67 22.086 -8.028 -15.506 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.646 -8.002 -13.782 1.00 0.00 H new ATOM 0 HD13 LEU A 67 20.916 -9.208 -14.868 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.482 -7.261 -17.216 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.249 -8.410 -16.646 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.871 -6.674 -16.741 1.00 0.00 H new ATOM 961 N HIS A 68 17.802 -4.791 -13.738 1.00 0.00 N ATOM 962 CA HIS A 68 17.509 -3.400 -14.065 1.00 0.00 C ATOM 963 C HIS A 68 17.176 -2.605 -12.807 1.00 0.00 C ATOM 964 O HIS A 68 17.815 -1.595 -12.511 1.00 0.00 O ATOM 965 CB HIS A 68 16.347 -3.321 -15.055 1.00 0.00 C ATOM 966 CG HIS A 68 16.761 -3.513 -16.482 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.228 -4.490 -17.296 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.662 -2.844 -17.239 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.785 -4.415 -18.492 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.658 -3.424 -18.484 1.00 0.00 N ATOM 0 H HIS A 68 17.096 -5.456 -14.053 1.00 0.00 H new ATOM 0 HA HIS A 68 18.397 -2.965 -14.524 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.607 -4.078 -14.795 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.860 -2.351 -14.954 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.271 -2.010 -16.923 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.564 -5.055 -19.333 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.235 -3.136 -19.274 1.00 0.00 H new ATOM 978 N TYR A 69 16.172 -3.066 -12.070 1.00 0.00 N ATOM 979 CA TYR A 69 15.751 -2.396 -10.845 1.00 0.00 C ATOM 980 C TYR A 69 16.942 -1.755 -10.138 1.00 0.00 C ATOM 981 O TYR A 69 16.883 -0.598 -9.723 1.00 0.00 O ATOM 982 CB TYR A 69 15.061 -3.388 -9.907 1.00 0.00 C ATOM 983 CG TYR A 69 14.921 -2.883 -8.489 1.00 0.00 C ATOM 984 CD1 TYR A 69 13.899 -2.009 -8.139 1.00 0.00 C ATOM 985 CD2 TYR A 69 15.811 -3.279 -7.498 1.00 0.00 C ATOM 986 CE1 TYR A 69 13.767 -1.544 -6.845 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.686 -2.821 -6.201 1.00 0.00 C ATOM 988 CZ TYR A 69 14.663 -1.953 -5.879 1.00 0.00 C ATOM 989 OH TYR A 69 14.536 -1.493 -4.589 1.00 0.00 O ATOM 0 H TYR A 69 15.634 -3.902 -12.300 1.00 0.00 H new ATOM 0 HA TYR A 69 15.045 -1.610 -11.115 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.071 -3.619 -10.301 1.00 0.00 H new ATOM 0 HB3 TYR A 69 15.626 -4.320 -9.898 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.195 -1.687 -8.892 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.614 -3.957 -7.746 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.967 -0.864 -6.591 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.385 -3.141 -5.443 1.00 0.00 H new ATOM 0 HH TYR A 69 15.246 -1.877 -4.033 1.00 0.00 H new ATOM 999 N HIS A 70 18.024 -2.517 -10.007 1.00 0.00 N ATOM 1000 CA HIS A 70 19.230 -2.024 -9.352 1.00 0.00 C ATOM 1001 C HIS A 70 19.944 -0.998 -10.228 1.00 0.00 C ATOM 1002 O HIS A 70 20.276 0.097 -9.774 1.00 0.00 O ATOM 1003 CB HIS A 70 20.174 -3.184 -9.034 1.00 0.00 C ATOM 1004 CG HIS A 70 19.783 -3.956 -7.811 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.385 -3.775 -6.583 1.00 0.00 N ATOM 1006 CD2 HIS A 70 18.844 -4.914 -7.631 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.834 -4.590 -5.701 1.00 0.00 C ATOM 1008 NE2 HIS A 70 18.896 -5.292 -6.312 1.00 0.00 N ATOM 0 H HIS A 70 18.090 -3.477 -10.345 1.00 0.00 H new ATOM 0 HA HIS A 70 18.935 -1.539 -8.421 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.204 -3.862 -9.887 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.183 -2.794 -8.901 1.00 0.00 H new ATOM 0 HD1 HIS A 70 21.138 -3.115 -6.387 1.00 0.00 H new ATOM 0 HD2 HIS A 70 18.178 -5.308 -8.384 1.00 0.00 H new ATOM 0 HE1 HIS A 70 20.104 -4.669 -4.658 1.00 0.00 H new