USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=16 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 161:sc= 0.61 USER MOD Set 1.2: A 47 CYS SG : rot -38:sc= 0.0404 USER MOD Set 1.3: A 65 CYS SG : rot -134:sc= -0.258 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5.63! C(o=-5.2!,f=-5.8!) USER MOD Set 2.1: A 18 CYS SG : rot 100:sc= -0.18 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 1.12 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -6.26! C(o=-5.9!,f=-7.6!) USER MOD Set 2.4: A 41 CYS SG : rot -148:sc= -0.565 USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.202 (180deg=-0.546) USER MOD Single : A 22 ASN : amide:sc= -0.376 K(o=-0.38,f=-1.9) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.79) 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 -137:sc= -3.32 (180deg=-7.03!) USER MOD Single : A 35 THR OG1 : rot 23:sc= 0.0362 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= -1.39 K(o=-1.4,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.127 -5.857 -8.995 1.00 0.00 N ATOM 198 CA PRO A 16 -9.918 -5.212 -9.516 1.00 0.00 C ATOM 199 C PRO A 16 -9.567 -5.687 -10.921 1.00 0.00 C ATOM 200 O PRO A 16 -10.164 -6.634 -11.435 1.00 0.00 O ATOM 201 CB PRO A 16 -8.834 -5.634 -8.522 1.00 0.00 C ATOM 202 CG PRO A 16 -9.330 -6.913 -7.941 1.00 0.00 C ATOM 203 CD PRO A 16 -10.829 -6.796 -7.900 1.00 0.00 C ATOM 0 HA PRO A 16 -10.038 -4.132 -9.603 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.873 -5.771 -9.018 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.689 -4.878 -7.750 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.022 -7.763 -8.549 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.924 -7.071 -6.942 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.312 -7.761 -8.055 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.177 -6.416 -6.939 1.00 0.00 H new ATOM 211 N LYS A 17 -8.594 -5.026 -11.539 1.00 0.00 N ATOM 212 CA LYS A 17 -8.161 -5.382 -12.885 1.00 0.00 C ATOM 213 C LYS A 17 -6.641 -5.323 -13.001 1.00 0.00 C ATOM 214 O LYS A 17 -5.980 -4.594 -12.261 1.00 0.00 O ATOM 215 CB LYS A 17 -8.799 -4.444 -13.913 1.00 0.00 C ATOM 216 CG LYS A 17 -10.256 -4.127 -13.625 1.00 0.00 C ATOM 217 CD LYS A 17 -10.889 -3.338 -14.759 1.00 0.00 C ATOM 218 CE LYS A 17 -11.518 -4.258 -15.794 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.867 -4.728 -15.372 1.00 0.00 N ATOM 0 H LYS A 17 -8.090 -4.240 -11.129 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.483 -6.404 -13.085 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.233 -3.513 -13.944 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.723 -4.896 -14.902 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.808 -5.054 -13.473 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.329 -3.557 -12.699 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.648 -2.667 -14.357 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.133 -2.714 -15.236 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.598 -3.733 -16.746 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.869 -5.118 -15.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.371 -5.119 -16.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.766 -5.465 -14.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.407 -3.929 -14.983 1.00 0.00 H new ATOM 233 N CYS A 18 -6.094 -6.093 -13.936 1.00 0.00 N ATOM 234 CA CYS A 18 -4.652 -6.128 -14.150 1.00 0.00 C ATOM 235 C CYS A 18 -4.105 -4.726 -14.399 1.00 0.00 C ATOM 236 O CYS A 18 -4.717 -3.925 -15.105 1.00 0.00 O ATOM 237 CB CYS A 18 -4.313 -7.037 -15.333 1.00 0.00 C ATOM 238 SG CYS A 18 -2.770 -6.593 -16.194 1.00 0.00 S ATOM 0 H CYS A 18 -6.627 -6.701 -14.557 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.186 -6.526 -13.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.235 -8.064 -14.977 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.136 -7.008 -16.047 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.811 -7.375 -15.796 1.00 0.00 H new ATOM 243 N GLY A 19 -2.947 -4.435 -13.813 1.00 0.00 N ATOM 244 CA GLY A 19 -2.336 -3.130 -13.983 1.00 0.00 C ATOM 245 C GLY A 19 -1.591 -3.005 -15.297 1.00 0.00 C ATOM 246 O GLY A 19 -0.533 -2.380 -15.362 1.00 0.00 O ATOM 0 H GLY A 19 -2.421 -5.080 -13.223 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.107 -2.362 -13.932 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.647 -2.945 -13.159 1.00 0.00 H new ATOM 250 N GLY A 20 -2.142 -3.604 -16.348 1.00 0.00 N ATOM 251 CA GLY A 20 -1.508 -3.547 -17.652 1.00 0.00 C ATOM 252 C GLY A 20 -2.514 -3.519 -18.786 1.00 0.00 C ATOM 253 O GLY A 20 -2.375 -2.741 -19.730 1.00 0.00 O ATOM 0 H GLY A 20 -3.017 -4.128 -16.320 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.878 -2.659 -17.708 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.854 -4.410 -17.772 1.00 0.00 H new ATOM 257 N CYS A 21 -3.530 -4.371 -18.694 1.00 0.00 N ATOM 258 CA CYS A 21 -4.562 -4.443 -19.721 1.00 0.00 C ATOM 259 C CYS A 21 -5.868 -3.831 -19.223 1.00 0.00 C ATOM 260 O CYS A 21 -6.736 -3.466 -20.014 1.00 0.00 O ATOM 261 CB CYS A 21 -4.794 -5.896 -20.139 1.00 0.00 C ATOM 262 SG CYS A 21 -3.283 -6.913 -20.164 1.00 0.00 S ATOM 0 H CYS A 21 -3.660 -5.021 -17.919 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.220 -3.873 -20.585 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.513 -6.349 -19.456 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.245 -5.910 -21.131 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.582 -8.125 -20.527 1.00 0.00 H new ATOM 267 N ASN A 22 -5.999 -3.721 -17.904 1.00 0.00 N ATOM 268 CA ASN A 22 -7.198 -3.153 -17.300 1.00 0.00 C ATOM 269 C ASN A 22 -8.373 -4.121 -17.409 1.00 0.00 C ATOM 270 O ASN A 22 -9.520 -3.706 -17.573 1.00 0.00 O ATOM 271 CB ASN A 22 -7.554 -1.825 -17.972 1.00 0.00 C ATOM 272 CG ASN A 22 -8.542 -1.012 -17.158 1.00 0.00 C ATOM 273 OD1 ASN A 22 -8.509 -1.026 -15.927 1.00 0.00 O ATOM 274 ND2 ASN A 22 -9.427 -0.298 -17.844 1.00 0.00 N ATOM 0 H ASN A 22 -5.289 -4.018 -17.234 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.993 -2.975 -16.244 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.645 -1.242 -18.123 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.974 -2.021 -18.958 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.117 0.269 -17.351 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.417 -0.317 -18.864 1.00 0.00 H new ATOM 281 N ARG A 23 -8.078 -5.414 -17.315 1.00 0.00 N ATOM 282 CA ARG A 23 -9.108 -6.441 -17.403 1.00 0.00 C ATOM 283 C ARG A 23 -9.388 -7.050 -16.033 1.00 0.00 C ATOM 284 O ARG A 23 -8.529 -7.076 -15.151 1.00 0.00 O ATOM 285 CB ARG A 23 -8.684 -7.537 -18.383 1.00 0.00 C ATOM 286 CG ARG A 23 -8.669 -7.084 -19.834 1.00 0.00 C ATOM 287 CD ARG A 23 -8.322 -8.231 -20.771 1.00 0.00 C ATOM 288 NE ARG A 23 -7.921 -7.755 -22.093 1.00 0.00 N ATOM 289 CZ ARG A 23 -7.151 -8.450 -22.922 1.00 0.00 C ATOM 290 NH1 ARG A 23 -6.701 -9.646 -22.567 1.00 0.00 N ATOM 291 NH2 ARG A 23 -6.830 -7.950 -24.108 1.00 0.00 N ATOM 0 H ARG A 23 -7.134 -5.774 -17.178 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.022 -5.972 -17.766 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.689 -7.891 -18.111 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.362 -8.384 -18.283 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.645 -6.678 -20.100 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.944 -6.279 -19.958 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.515 -8.821 -20.338 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.183 -8.892 -20.869 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.251 -6.838 -22.396 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.946 -10.033 -21.656 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.110 -10.178 -23.205 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.175 -7.031 -24.384 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.238 -8.485 -24.744 1.00 0.00 H new ATOM 305 N PRO A 24 -10.619 -7.551 -15.847 1.00 0.00 N ATOM 306 CA PRO A 24 -11.040 -8.168 -14.586 1.00 0.00 C ATOM 307 C PRO A 24 -10.352 -9.506 -14.337 1.00 0.00 C ATOM 308 O PRO A 24 -10.726 -10.526 -14.917 1.00 0.00 O ATOM 309 CB PRO A 24 -12.546 -8.369 -14.776 1.00 0.00 C ATOM 310 CG PRO A 24 -12.734 -8.455 -16.251 1.00 0.00 C ATOM 311 CD PRO A 24 -11.693 -7.553 -16.854 1.00 0.00 C ATOM 0 HA PRO A 24 -10.783 -7.552 -13.725 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.890 -9.276 -14.280 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.113 -7.540 -14.352 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.612 -9.480 -16.601 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.737 -8.138 -16.536 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.342 -7.930 -17.815 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.082 -6.550 -17.028 1.00 0.00 H new ATOM 319 N VAL A 25 -9.343 -9.495 -13.471 1.00 0.00 N ATOM 320 CA VAL A 25 -8.604 -10.708 -13.144 1.00 0.00 C ATOM 321 C VAL A 25 -9.286 -11.483 -12.023 1.00 0.00 C ATOM 322 O VAL A 25 -9.527 -10.947 -10.940 1.00 0.00 O ATOM 323 CB VAL A 25 -7.157 -10.387 -12.725 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.338 -9.944 -13.927 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.141 -9.324 -11.637 1.00 0.00 C ATOM 0 H VAL A 25 -9.019 -8.659 -12.984 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.587 -11.320 -14.046 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.705 -11.293 -12.322 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.319 -9.722 -13.611 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.322 -10.741 -14.670 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.786 -9.051 -14.363 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.111 -9.110 -11.353 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.611 -8.414 -12.010 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.689 -9.685 -10.767 1.00 0.00 H new ATOM 335 N LEU A 26 -9.597 -12.747 -12.288 1.00 0.00 N ATOM 336 CA LEU A 26 -10.252 -13.598 -11.300 1.00 0.00 C ATOM 337 C LEU A 26 -9.446 -14.869 -11.056 1.00 0.00 C ATOM 338 O LEU A 26 -9.219 -15.261 -9.912 1.00 0.00 O ATOM 339 CB LEU A 26 -11.664 -13.957 -11.765 1.00 0.00 C ATOM 340 CG LEU A 26 -12.542 -12.787 -12.212 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.520 -13.235 -13.288 1.00 0.00 C ATOM 342 CD2 LEU A 26 -13.286 -12.194 -11.025 1.00 0.00 C ATOM 0 H LEU A 26 -9.406 -13.206 -13.179 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.314 -13.044 -10.363 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.584 -14.662 -12.593 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.172 -14.476 -10.952 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.899 -12.015 -12.633 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.137 -12.390 -13.594 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.967 -13.611 -14.149 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.158 -14.025 -12.893 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.905 -11.363 -11.362 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.919 -12.958 -10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.568 -11.835 -10.288 1.00 0.00 H new ATOM 354 N GLU A 27 -9.014 -15.508 -12.140 1.00 0.00 N ATOM 355 CA GLU A 27 -8.232 -16.734 -12.042 1.00 0.00 C ATOM 356 C GLU A 27 -6.753 -16.458 -12.296 1.00 0.00 C ATOM 357 O GLU A 27 -6.399 -15.512 -12.998 1.00 0.00 O ATOM 358 CB GLU A 27 -8.747 -17.775 -13.039 1.00 0.00 C ATOM 359 CG GLU A 27 -8.983 -17.217 -14.433 1.00 0.00 C ATOM 360 CD GLU A 27 -9.192 -18.305 -15.469 1.00 0.00 C ATOM 361 OE1 GLU A 27 -8.714 -19.436 -15.246 1.00 0.00 O ATOM 362 OE2 GLU A 27 -9.835 -18.023 -16.502 1.00 0.00 O ATOM 0 H GLU A 27 -9.193 -15.196 -13.095 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.342 -17.125 -11.030 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.029 -18.593 -13.101 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.679 -18.196 -12.663 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.856 -16.564 -14.416 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.131 -16.603 -14.724 1.00 0.00 H new ATOM 369 N ASN A 28 -5.894 -17.291 -11.718 1.00 0.00 N ATOM 370 CA ASN A 28 -4.452 -17.137 -11.881 1.00 0.00 C ATOM 371 C ASN A 28 -4.063 -15.662 -11.909 1.00 0.00 C ATOM 372 O ASN A 28 -3.363 -15.211 -12.815 1.00 0.00 O ATOM 373 CB ASN A 28 -3.987 -17.823 -13.166 1.00 0.00 C ATOM 374 CG ASN A 28 -4.265 -19.314 -13.159 1.00 0.00 C ATOM 375 OD1 ASN A 28 -4.317 -19.942 -12.102 1.00 0.00 O ATOM 376 ND2 ASN A 28 -4.446 -19.887 -14.343 1.00 0.00 N ATOM 0 H ASN A 28 -6.171 -18.079 -11.133 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.962 -17.608 -11.029 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.488 -17.367 -14.020 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.918 -17.656 -13.297 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.637 -20.887 -14.402 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.394 -19.327 -15.194 1.00 0.00 H new ATOM 383 N TYR A 29 -4.522 -14.916 -10.910 1.00 0.00 N ATOM 384 CA TYR A 29 -4.224 -13.491 -10.821 1.00 0.00 C ATOM 385 C TYR A 29 -3.251 -13.209 -9.680 1.00 0.00 C ATOM 386 O TYR A 29 -3.246 -13.907 -8.665 1.00 0.00 O ATOM 387 CB TYR A 29 -5.511 -12.691 -10.618 1.00 0.00 C ATOM 388 CG TYR A 29 -6.046 -12.751 -9.205 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.904 -13.770 -8.809 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.694 -11.789 -8.267 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.395 -13.828 -7.519 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.179 -11.841 -6.974 1.00 0.00 C ATOM 393 CZ TYR A 29 -7.030 -12.862 -6.606 1.00 0.00 C ATOM 394 OH TYR A 29 -7.517 -12.916 -5.320 1.00 0.00 O ATOM 0 H TYR A 29 -5.102 -15.274 -10.151 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.758 -13.184 -11.757 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.327 -11.650 -10.884 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.273 -13.065 -11.302 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.192 -14.529 -9.521 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.030 -10.987 -8.553 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.061 -14.626 -7.227 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.893 -11.087 -6.256 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.162 -12.162 -4.804 1.00 0.00 H new ATOM 404 N LEU A 30 -2.429 -12.180 -9.853 1.00 0.00 N ATOM 405 CA LEU A 30 -1.452 -11.802 -8.838 1.00 0.00 C ATOM 406 C LEU A 30 -1.919 -10.575 -8.061 1.00 0.00 C ATOM 407 O LEU A 30 -2.860 -9.893 -8.466 1.00 0.00 O ATOM 408 CB LEU A 30 -0.095 -11.523 -9.487 1.00 0.00 C ATOM 409 CG LEU A 30 0.284 -12.423 -10.663 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.366 -11.929 -11.946 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.797 -12.487 -10.820 1.00 0.00 C ATOM 0 H LEU A 30 -2.420 -11.592 -10.687 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.350 -12.633 -8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.084 -10.488 -9.829 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.677 -11.614 -8.722 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.083 -13.429 -10.458 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.084 -12.583 -12.772 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.450 -11.936 -11.831 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.030 -10.914 -12.156 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.048 -13.132 -11.662 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.187 -11.485 -11.001 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.241 -12.890 -9.909 1.00 0.00 H new ATOM 423 N SER A 31 -1.253 -10.299 -6.944 1.00 0.00 N ATOM 424 CA SER A 31 -1.601 -9.155 -6.110 1.00 0.00 C ATOM 425 C SER A 31 -0.351 -8.385 -5.695 1.00 0.00 C ATOM 426 O SER A 31 0.336 -8.761 -4.746 1.00 0.00 O ATOM 427 CB SER A 31 -2.365 -9.617 -4.867 1.00 0.00 C ATOM 428 OG SER A 31 -3.762 -9.637 -5.106 1.00 0.00 O ATOM 0 H SER A 31 -0.470 -10.852 -6.596 1.00 0.00 H new ATOM 0 HA SER A 31 -2.238 -8.491 -6.694 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.028 -10.612 -4.578 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.145 -8.951 -4.032 1.00 0.00 H new ATOM 0 HG SER A 31 -4.228 -9.937 -4.298 1.00 0.00 H new ATOM 434 N ALA A 32 -0.064 -7.305 -6.414 1.00 0.00 N ATOM 435 CA ALA A 32 1.102 -6.480 -6.121 1.00 0.00 C ATOM 436 C ALA A 32 0.726 -5.004 -6.053 1.00 0.00 C ATOM 437 O ALA A 32 -0.291 -4.586 -6.606 1.00 0.00 O ATOM 438 CB ALA A 32 2.183 -6.704 -7.167 1.00 0.00 C ATOM 0 H ALA A 32 -0.623 -6.981 -7.203 1.00 0.00 H new ATOM 0 HA ALA A 32 1.490 -6.775 -5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.048 -6.082 -6.936 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.480 -7.753 -7.165 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.798 -6.438 -8.151 1.00 0.00 H new ATOM 444 N MET A 33 1.552 -4.219 -5.369 1.00 0.00 N ATOM 445 CA MET A 33 1.306 -2.788 -5.230 1.00 0.00 C ATOM 446 C MET A 33 -0.144 -2.522 -4.836 1.00 0.00 C ATOM 447 O MET A 33 -0.784 -1.614 -5.366 1.00 0.00 O ATOM 448 CB MET A 33 1.634 -2.062 -6.536 1.00 0.00 C ATOM 449 CG MET A 33 3.040 -2.333 -7.045 1.00 0.00 C ATOM 450 SD MET A 33 3.397 -1.475 -8.590 1.00 0.00 S ATOM 451 CE MET A 33 4.863 -2.349 -9.132 1.00 0.00 C ATOM 0 H MET A 33 2.397 -4.549 -4.903 1.00 0.00 H new ATOM 0 HA MET A 33 1.954 -2.408 -4.440 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.916 -2.362 -7.299 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.511 -0.989 -6.387 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.762 -2.026 -6.288 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.169 -3.405 -7.191 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.595 -1.634 -9.507 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.290 -2.899 -8.293 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.598 -3.047 -9.926 1.00 0.00 H new ATOM 461 N ASP A 34 -0.655 -3.319 -3.905 1.00 0.00 N ATOM 462 CA ASP A 34 -2.029 -3.169 -3.440 1.00 0.00 C ATOM 463 C ASP A 34 -3.009 -3.253 -4.607 1.00 0.00 C ATOM 464 O ASP A 34 -4.089 -2.662 -4.569 1.00 0.00 O ATOM 465 CB ASP A 34 -2.200 -1.836 -2.710 1.00 0.00 C ATOM 466 CG ASP A 34 -3.313 -1.879 -1.681 1.00 0.00 C ATOM 467 OD1 ASP A 34 -4.456 -2.217 -2.056 1.00 0.00 O ATOM 468 OD2 ASP A 34 -3.042 -1.574 -0.501 1.00 0.00 O ATOM 0 H ASP A 34 -0.139 -4.076 -3.457 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.244 -3.983 -2.748 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.264 -1.572 -2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.411 -1.051 -3.437 1.00 0.00 H new ATOM 473 N THR A 35 -2.625 -3.991 -5.644 1.00 0.00 N ATOM 474 CA THR A 35 -3.468 -4.151 -6.822 1.00 0.00 C ATOM 475 C THR A 35 -3.310 -5.541 -7.427 1.00 0.00 C ATOM 476 O THR A 35 -2.519 -6.352 -6.946 1.00 0.00 O ATOM 477 CB THR A 35 -3.140 -3.096 -7.895 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.237 -2.965 -8.806 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.882 -3.477 -8.661 1.00 0.00 C ATOM 0 H THR A 35 -1.735 -4.487 -5.692 1.00 0.00 H new ATOM 0 HA THR A 35 -4.499 -4.016 -6.493 1.00 0.00 H new ATOM 0 HB THR A 35 -2.968 -2.143 -7.395 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.061 -3.271 -8.372 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.670 -2.717 -9.413 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.042 -3.547 -7.970 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.031 -4.440 -9.150 1.00 0.00 H new ATOM 487 N VAL A 36 -4.068 -5.811 -8.485 1.00 0.00 N ATOM 488 CA VAL A 36 -4.011 -7.103 -9.157 1.00 0.00 C ATOM 489 C VAL A 36 -3.252 -7.004 -10.476 1.00 0.00 C ATOM 490 O VAL A 36 -3.161 -5.930 -11.071 1.00 0.00 O ATOM 491 CB VAL A 36 -5.422 -7.657 -9.429 1.00 0.00 C ATOM 492 CG1 VAL A 36 -6.188 -7.833 -8.127 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.178 -6.744 -10.383 1.00 0.00 C ATOM 0 H VAL A 36 -4.729 -5.151 -8.895 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.484 -7.784 -8.489 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.324 -8.635 -9.899 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.182 -8.225 -8.340 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.653 -8.530 -7.482 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.278 -6.870 -7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.173 -7.151 -10.564 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.267 -5.751 -9.943 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.637 -6.676 -11.327 1.00 0.00 H new ATOM 503 N TRP A 37 -2.711 -8.129 -10.926 1.00 0.00 N ATOM 504 CA TRP A 37 -1.960 -8.169 -12.176 1.00 0.00 C ATOM 505 C TRP A 37 -2.190 -9.487 -12.907 1.00 0.00 C ATOM 506 O TRP A 37 -2.932 -10.349 -12.436 1.00 0.00 O ATOM 507 CB TRP A 37 -0.467 -7.976 -11.905 1.00 0.00 C ATOM 508 CG TRP A 37 -0.141 -6.644 -11.299 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.192 -6.311 -9.976 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.284 -5.467 -11.995 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.176 -4.998 -9.807 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.473 -4.458 -11.031 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.525 -5.168 -13.339 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.891 -3.174 -11.369 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.939 -3.893 -13.673 1.00 0.00 C ATOM 516 CH2 TRP A 37 1.119 -2.909 -12.692 1.00 0.00 C ATOM 0 H TRP A 37 -2.778 -9.026 -10.445 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.315 -7.356 -12.810 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.121 -8.765 -11.238 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.082 -8.086 -12.840 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.479 -6.981 -9.179 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.221 -4.505 -8.915 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.390 -5.920 -14.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.030 -2.414 -10.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.127 -3.651 -14.708 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.444 -1.922 -12.986 1.00 0.00 H new ATOM 527 N HIS A 38 -1.549 -9.638 -14.062 1.00 0.00 N ATOM 528 CA HIS A 38 -1.683 -10.853 -14.858 1.00 0.00 C ATOM 529 C HIS A 38 -0.379 -11.645 -14.866 1.00 0.00 C ATOM 530 O HIS A 38 0.716 -11.083 -14.899 1.00 0.00 O ATOM 531 CB HIS A 38 -2.092 -10.507 -16.290 1.00 0.00 C ATOM 532 CG HIS A 38 -3.574 -10.500 -16.505 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.216 -9.564 -17.288 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.540 -11.323 -16.036 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.514 -9.811 -17.289 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.737 -10.874 -16.537 1.00 0.00 N ATOM 0 H HIS A 38 -0.932 -8.934 -14.467 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.459 -11.470 -14.405 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.691 -9.526 -16.546 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.638 -11.225 -16.972 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.760 -8.801 -17.788 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.396 -12.175 -15.388 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.265 -9.241 -17.815 1.00 0.00 H new ATOM 544 N PRO A 39 -0.496 -12.980 -14.834 1.00 0.00 N ATOM 545 CA PRO A 39 0.663 -13.877 -14.836 1.00 0.00 C ATOM 546 C PRO A 39 1.395 -13.876 -16.174 1.00 0.00 C ATOM 547 O PRO A 39 2.315 -14.664 -16.389 1.00 0.00 O ATOM 548 CB PRO A 39 0.048 -15.253 -14.565 1.00 0.00 C ATOM 549 CG PRO A 39 -1.357 -15.141 -15.048 1.00 0.00 C ATOM 550 CD PRO A 39 -1.770 -13.718 -14.794 1.00 0.00 C ATOM 0 HA PRO A 39 1.411 -13.577 -14.102 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.587 -16.039 -15.094 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.084 -15.501 -13.504 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.426 -15.384 -16.108 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.008 -15.837 -14.519 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.466 -13.360 -15.553 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.267 -13.610 -13.830 1.00 0.00 H new ATOM 558 N GLU A 40 0.979 -12.985 -17.070 1.00 0.00 N ATOM 559 CA GLU A 40 1.596 -12.882 -18.387 1.00 0.00 C ATOM 560 C GLU A 40 2.059 -11.454 -18.661 1.00 0.00 C ATOM 561 O GLU A 40 2.978 -11.227 -19.448 1.00 0.00 O ATOM 562 CB GLU A 40 0.614 -13.329 -19.471 1.00 0.00 C ATOM 563 CG GLU A 40 -0.584 -12.406 -19.625 1.00 0.00 C ATOM 564 CD GLU A 40 -1.661 -12.992 -20.517 1.00 0.00 C ATOM 565 OE1 GLU A 40 -1.360 -13.297 -21.689 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.806 -13.145 -20.041 1.00 0.00 O ATOM 0 H GLU A 40 0.218 -12.325 -16.907 1.00 0.00 H new ATOM 0 HA GLU A 40 2.467 -13.537 -18.404 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.140 -13.390 -20.424 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.261 -14.333 -19.238 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.006 -12.197 -18.642 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.253 -11.453 -20.039 1.00 0.00 H new ATOM 573 N CYS A 41 1.414 -10.494 -18.007 1.00 0.00 N ATOM 574 CA CYS A 41 1.757 -9.087 -18.179 1.00 0.00 C ATOM 575 C CYS A 41 2.777 -8.644 -17.135 1.00 0.00 C ATOM 576 O CYS A 41 3.793 -8.031 -17.465 1.00 0.00 O ATOM 577 CB CYS A 41 0.501 -8.219 -18.082 1.00 0.00 C ATOM 578 SG CYS A 41 -0.954 -8.918 -18.927 1.00 0.00 S ATOM 0 H CYS A 41 0.650 -10.665 -17.353 1.00 0.00 H new ATOM 0 HA CYS A 41 2.199 -8.965 -19.168 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.258 -8.066 -17.030 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.717 -7.238 -18.505 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.697 -7.953 -19.381 1.00 0.00 H new ATOM 583 N PHE A 42 2.500 -8.957 -15.874 1.00 0.00 N ATOM 584 CA PHE A 42 3.392 -8.591 -14.781 1.00 0.00 C ATOM 585 C PHE A 42 4.834 -8.972 -15.105 1.00 0.00 C ATOM 586 O PHE A 42 5.292 -10.062 -14.763 1.00 0.00 O ATOM 587 CB PHE A 42 2.952 -9.274 -13.484 1.00 0.00 C ATOM 588 CG PHE A 42 3.403 -8.555 -12.245 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.116 -7.211 -12.064 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.114 -9.222 -11.261 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.531 -6.547 -10.925 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.531 -8.563 -10.119 1.00 0.00 C ATOM 593 CZ PHE A 42 4.238 -7.224 -9.951 1.00 0.00 C ATOM 0 H PHE A 42 1.664 -9.464 -15.584 1.00 0.00 H new ATOM 0 HA PHE A 42 3.340 -7.510 -14.650 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.865 -9.351 -13.474 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.344 -10.291 -13.467 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.562 -6.677 -12.822 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.345 -10.269 -11.387 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.302 -5.499 -10.797 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.085 -9.095 -9.360 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.561 -6.707 -9.059 1.00 0.00 H new ATOM 603 N VAL A 43 5.544 -8.065 -15.768 1.00 0.00 N ATOM 604 CA VAL A 43 6.934 -8.304 -16.139 1.00 0.00 C ATOM 605 C VAL A 43 7.751 -7.019 -16.069 1.00 0.00 C ATOM 606 O VAL A 43 7.201 -5.929 -15.904 1.00 0.00 O ATOM 607 CB VAL A 43 7.043 -8.892 -17.558 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.265 -10.195 -17.657 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.552 -7.888 -18.589 1.00 0.00 C ATOM 0 H VAL A 43 5.180 -7.158 -16.059 1.00 0.00 H new ATOM 0 HA VAL A 43 7.333 -9.024 -15.424 1.00 0.00 H new ATOM 0 HB VAL A 43 8.091 -9.107 -17.765 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.354 -10.596 -18.667 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.668 -10.915 -16.944 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.215 -10.010 -17.431 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.636 -8.320 -19.586 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.510 -7.640 -18.388 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.158 -6.983 -18.533 1.00 0.00 H new ATOM 619 N CYS A 44 9.066 -7.152 -16.196 1.00 0.00 N ATOM 620 CA CYS A 44 9.961 -6.002 -16.148 1.00 0.00 C ATOM 621 C CYS A 44 9.639 -5.015 -17.267 1.00 0.00 C ATOM 622 O CYS A 44 8.929 -5.346 -18.215 1.00 0.00 O ATOM 623 CB CYS A 44 11.417 -6.457 -16.258 1.00 0.00 C ATOM 624 SG CYS A 44 12.634 -5.136 -15.953 1.00 0.00 S ATOM 0 H CYS A 44 9.537 -8.046 -16.333 1.00 0.00 H new ATOM 0 HA CYS A 44 9.816 -5.500 -15.191 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.588 -7.265 -15.547 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.584 -6.867 -17.254 1.00 0.00 H new ATOM 0 HG CYS A 44 13.787 -5.665 -15.668 1.00 0.00 H new ATOM 629 N GLY A 45 10.167 -3.801 -17.148 1.00 0.00 N ATOM 630 CA GLY A 45 9.925 -2.785 -18.155 1.00 0.00 C ATOM 631 C GLY A 45 11.050 -2.691 -19.166 1.00 0.00 C ATOM 632 O GLY A 45 10.853 -2.209 -20.282 1.00 0.00 O ATOM 0 H GLY A 45 10.758 -3.503 -16.372 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.992 -3.007 -18.674 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.797 -1.818 -17.668 1.00 0.00 H new ATOM 636 N ASP A 46 12.234 -3.149 -18.775 1.00 0.00 N ATOM 637 CA ASP A 46 13.396 -3.114 -19.655 1.00 0.00 C ATOM 638 C ASP A 46 13.614 -4.469 -20.322 1.00 0.00 C ATOM 639 O ASP A 46 13.509 -4.596 -21.542 1.00 0.00 O ATOM 640 CB ASP A 46 14.645 -2.712 -18.869 1.00 0.00 C ATOM 641 CG ASP A 46 14.651 -1.240 -18.504 1.00 0.00 C ATOM 642 OD1 ASP A 46 14.577 -0.401 -19.425 1.00 0.00 O ATOM 643 OD2 ASP A 46 14.729 -0.929 -17.297 1.00 0.00 O ATOM 0 H ASP A 46 12.414 -3.549 -17.854 1.00 0.00 H new ATOM 0 HA ASP A 46 13.210 -2.373 -20.432 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.706 -3.309 -17.959 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.532 -2.940 -19.460 1.00 0.00 H new ATOM 648 N CYS A 47 13.919 -5.478 -19.513 1.00 0.00 N ATOM 649 CA CYS A 47 14.154 -6.824 -20.024 1.00 0.00 C ATOM 650 C CYS A 47 12.834 -7.540 -20.295 1.00 0.00 C ATOM 651 O CYS A 47 12.783 -8.500 -21.065 1.00 0.00 O ATOM 652 CB CYS A 47 14.990 -7.631 -19.029 1.00 0.00 C ATOM 653 SG CYS A 47 14.185 -7.883 -17.414 1.00 0.00 S ATOM 0 H CYS A 47 14.009 -5.389 -18.501 1.00 0.00 H new ATOM 0 HA CYS A 47 14.701 -6.740 -20.963 1.00 0.00 H new ATOM 0 HB2 CYS A 47 15.216 -8.604 -19.466 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.941 -7.122 -18.873 1.00 0.00 H new ATOM 0 HG CYS A 47 13.534 -6.808 -17.081 1.00 0.00 H new ATOM 658 N PHE A 48 11.768 -7.067 -19.658 1.00 0.00 N ATOM 659 CA PHE A 48 10.448 -7.662 -19.830 1.00 0.00 C ATOM 660 C PHE A 48 10.454 -9.129 -19.410 1.00 0.00 C ATOM 661 O PHE A 48 9.906 -9.988 -20.103 1.00 0.00 O ATOM 662 CB PHE A 48 9.995 -7.538 -21.286 1.00 0.00 C ATOM 663 CG PHE A 48 9.643 -6.134 -21.687 1.00 0.00 C ATOM 664 CD1 PHE A 48 8.386 -5.617 -21.419 1.00 0.00 C ATOM 665 CD2 PHE A 48 10.570 -5.331 -22.332 1.00 0.00 C ATOM 666 CE1 PHE A 48 8.059 -4.326 -21.788 1.00 0.00 C ATOM 667 CE2 PHE A 48 10.249 -4.039 -22.703 1.00 0.00 C ATOM 668 CZ PHE A 48 8.993 -3.535 -22.430 1.00 0.00 C ATOM 0 H PHE A 48 11.793 -6.273 -19.018 1.00 0.00 H new ATOM 0 HA PHE A 48 9.748 -7.123 -19.192 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.788 -7.905 -21.937 1.00 0.00 H new ATOM 0 HB3 PHE A 48 9.129 -8.181 -21.445 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.653 -6.230 -20.916 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.555 -5.719 -22.547 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.075 -3.936 -21.575 1.00 0.00 H new ATOM 0 HE2 PHE A 48 10.980 -3.424 -23.206 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.741 -2.525 -22.717 1.00 0.00 H new ATOM 678 N THR A 49 11.079 -9.410 -18.271 1.00 0.00 N ATOM 679 CA THR A 49 11.158 -10.772 -17.759 1.00 0.00 C ATOM 680 C THR A 49 9.936 -11.115 -16.916 1.00 0.00 C ATOM 681 O THR A 49 9.396 -10.261 -16.211 1.00 0.00 O ATOM 682 CB THR A 49 12.427 -10.979 -16.910 1.00 0.00 C ATOM 683 OG1 THR A 49 12.575 -12.365 -16.581 1.00 0.00 O ATOM 684 CG2 THR A 49 12.366 -10.153 -15.634 1.00 0.00 C ATOM 0 H THR A 49 11.538 -8.712 -17.686 1.00 0.00 H new ATOM 0 HA THR A 49 11.195 -11.433 -18.625 1.00 0.00 H new ATOM 0 HB THR A 49 13.286 -10.651 -17.495 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.385 -12.489 -16.043 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.273 -10.316 -15.051 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.283 -9.096 -15.888 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.499 -10.454 -15.047 1.00 0.00 H new ATOM 692 N SER A 50 9.503 -12.369 -16.992 1.00 0.00 N ATOM 693 CA SER A 50 8.341 -12.824 -16.237 1.00 0.00 C ATOM 694 C SER A 50 8.718 -13.131 -14.791 1.00 0.00 C ATOM 695 O SER A 50 7.945 -13.740 -14.051 1.00 0.00 O ATOM 696 CB SER A 50 7.736 -14.067 -16.893 1.00 0.00 C ATOM 697 OG SER A 50 6.334 -14.120 -16.689 1.00 0.00 O ATOM 0 H SER A 50 9.939 -13.088 -17.569 1.00 0.00 H new ATOM 0 HA SER A 50 7.601 -12.024 -16.239 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.951 -14.059 -17.962 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.201 -14.963 -16.481 1.00 0.00 H new ATOM 0 HG SER A 50 5.971 -14.922 -17.119 1.00 0.00 H new ATOM 786 N PHE A 57 10.704 -7.080 -7.898 1.00 0.00 N ATOM 787 CA PHE A 57 11.146 -5.930 -7.119 1.00 0.00 C ATOM 788 C PHE A 57 10.470 -4.651 -7.603 1.00 0.00 C ATOM 789 O PHE A 57 10.619 -4.258 -8.760 1.00 0.00 O ATOM 790 CB PHE A 57 12.667 -5.782 -7.208 1.00 0.00 C ATOM 791 CG PHE A 57 13.418 -6.913 -6.568 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.509 -7.010 -5.189 1.00 0.00 C ATOM 793 CD2 PHE A 57 14.034 -7.881 -7.345 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.200 -8.051 -4.596 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.726 -8.924 -6.759 1.00 0.00 C ATOM 796 CZ PHE A 57 14.810 -9.008 -5.383 1.00 0.00 C ATOM 0 HA PHE A 57 10.864 -6.097 -6.080 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.956 -5.712 -8.257 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.961 -4.846 -6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.034 -6.263 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.973 -7.820 -8.422 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.262 -8.115 -3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.200 -9.672 -7.376 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.352 -9.821 -4.923 1.00 0.00 H new ATOM 806 N GLU A 58 9.725 -4.008 -6.710 1.00 0.00 N ATOM 807 CA GLU A 58 9.024 -2.774 -7.047 1.00 0.00 C ATOM 808 C GLU A 58 9.955 -1.570 -6.931 1.00 0.00 C ATOM 809 O GLU A 58 10.484 -1.281 -5.857 1.00 0.00 O ATOM 810 CB GLU A 58 7.812 -2.584 -6.133 1.00 0.00 C ATOM 811 CG GLU A 58 7.137 -1.232 -6.290 1.00 0.00 C ATOM 812 CD GLU A 58 6.480 -0.755 -5.010 1.00 0.00 C ATOM 813 OE1 GLU A 58 6.926 -1.175 -3.922 1.00 0.00 O ATOM 814 OE2 GLU A 58 5.520 0.039 -5.096 1.00 0.00 O ATOM 0 H GLU A 58 9.591 -4.320 -5.748 1.00 0.00 H new ATOM 0 HA GLU A 58 8.683 -2.851 -8.080 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.085 -3.370 -6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.127 -2.705 -5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.875 -0.497 -6.611 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.386 -1.294 -7.078 1.00 0.00 H new ATOM 821 N LEU A 59 10.152 -0.873 -8.045 1.00 0.00 N ATOM 822 CA LEU A 59 11.019 0.300 -8.070 1.00 0.00 C ATOM 823 C LEU A 59 10.246 1.540 -8.506 1.00 0.00 C ATOM 824 O LEU A 59 9.976 1.730 -9.692 1.00 0.00 O ATOM 825 CB LEU A 59 12.201 0.064 -9.012 1.00 0.00 C ATOM 826 CG LEU A 59 13.528 0.699 -8.596 1.00 0.00 C ATOM 827 CD1 LEU A 59 14.698 -0.144 -9.079 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.633 2.118 -9.136 1.00 0.00 C ATOM 0 H LEU A 59 9.723 -1.100 -8.942 1.00 0.00 H new ATOM 0 HA LEU A 59 11.394 0.466 -7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.351 -1.011 -9.112 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.934 0.442 -9.999 1.00 0.00 H new ATOM 0 HG LEU A 59 13.562 0.742 -7.507 1.00 0.00 H new ATOM 0 HD11 LEU A 59 15.634 0.324 -8.774 1.00 0.00 H new ATOM 0 HD12 LEU A 59 14.632 -1.141 -8.644 1.00 0.00 H new ATOM 0 HD13 LEU A 59 14.668 -0.219 -10.166 1.00 0.00 H new ATOM 0 HD21 LEU A 59 14.584 2.554 -8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.576 2.098 -10.224 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.814 2.719 -8.741 1.00 0.00 H new ATOM 840 N ASP A 60 9.893 2.381 -7.540 1.00 0.00 N ATOM 841 CA ASP A 60 9.154 3.605 -7.824 1.00 0.00 C ATOM 842 C ASP A 60 7.749 3.287 -8.329 1.00 0.00 C ATOM 843 O ASP A 60 7.266 3.902 -9.278 1.00 0.00 O ATOM 844 CB ASP A 60 9.901 4.450 -8.857 1.00 0.00 C ATOM 845 CG ASP A 60 9.236 5.790 -9.100 1.00 0.00 C ATOM 846 OD1 ASP A 60 9.526 6.742 -8.344 1.00 0.00 O ATOM 847 OD2 ASP A 60 8.426 5.888 -10.045 1.00 0.00 O ATOM 0 H ASP A 60 10.107 2.237 -6.553 1.00 0.00 H new ATOM 0 HA ASP A 60 9.068 4.171 -6.897 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.924 4.612 -8.518 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.960 3.901 -9.797 1.00 0.00 H new ATOM 852 N GLY A 61 7.100 2.320 -7.687 1.00 0.00 N ATOM 853 CA GLY A 61 5.759 1.936 -8.086 1.00 0.00 C ATOM 854 C GLY A 61 5.723 1.293 -9.458 1.00 0.00 C ATOM 855 O GLY A 61 4.744 1.433 -10.191 1.00 0.00 O ATOM 0 H GLY A 61 7.479 1.796 -6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.350 1.242 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 61 5.117 2.817 -8.084 1.00 0.00 H new ATOM 859 N ARG A 62 6.795 0.589 -9.808 1.00 0.00 N ATOM 860 CA ARG A 62 6.883 -0.075 -11.103 1.00 0.00 C ATOM 861 C ARG A 62 7.649 -1.390 -10.988 1.00 0.00 C ATOM 862 O ARG A 62 8.704 -1.470 -10.359 1.00 0.00 O ATOM 863 CB ARG A 62 7.567 0.838 -12.122 1.00 0.00 C ATOM 864 CG ARG A 62 6.636 1.871 -12.735 1.00 0.00 C ATOM 865 CD ARG A 62 7.253 2.517 -13.965 1.00 0.00 C ATOM 866 NE ARG A 62 6.253 3.185 -14.793 1.00 0.00 N ATOM 867 CZ ARG A 62 6.554 3.942 -15.843 1.00 0.00 C ATOM 868 NH1 ARG A 62 7.820 4.126 -16.191 1.00 0.00 N ATOM 869 NH2 ARG A 62 5.587 4.517 -16.547 1.00 0.00 N ATOM 0 H ARG A 62 7.614 0.464 -9.213 1.00 0.00 H new ATOM 0 HA ARG A 62 5.870 -0.292 -11.442 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.397 1.352 -11.637 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.992 0.226 -12.918 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.693 1.397 -13.006 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.406 2.639 -11.996 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.008 3.240 -13.655 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.764 1.757 -14.556 1.00 0.00 H new ATOM 0 HE ARG A 62 5.269 3.064 -14.552 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.566 3.686 -15.652 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.048 4.708 -16.997 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.612 4.378 -16.282 1.00 0.00 H new ATOM 0 HH22 ARG A 62 5.819 5.098 -17.353 1.00 0.00 H new ATOM 883 N PRO A 63 7.106 -2.447 -11.609 1.00 0.00 N ATOM 884 CA PRO A 63 7.721 -3.778 -11.592 1.00 0.00 C ATOM 885 C PRO A 63 9.006 -3.833 -12.410 1.00 0.00 C ATOM 886 O PRO A 63 9.032 -3.426 -13.572 1.00 0.00 O ATOM 887 CB PRO A 63 6.648 -4.672 -12.219 1.00 0.00 C ATOM 888 CG PRO A 63 5.844 -3.757 -13.076 1.00 0.00 C ATOM 889 CD PRO A 63 5.849 -2.425 -12.377 1.00 0.00 C ATOM 0 HA PRO A 63 8.012 -4.080 -10.586 1.00 0.00 H new ATOM 0 HB2 PRO A 63 7.095 -5.474 -12.807 1.00 0.00 H new ATOM 0 HB3 PRO A 63 6.030 -5.143 -11.455 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.276 -3.676 -14.073 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.827 -4.130 -13.198 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.827 -1.598 -13.087 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.982 -2.310 -11.726 1.00 0.00 H new ATOM 897 N PHE A 64 10.071 -4.340 -11.798 1.00 0.00 N ATOM 898 CA PHE A 64 11.360 -4.449 -12.470 1.00 0.00 C ATOM 899 C PHE A 64 12.143 -5.652 -11.954 1.00 0.00 C ATOM 900 O PHE A 64 11.821 -6.215 -10.907 1.00 0.00 O ATOM 901 CB PHE A 64 12.175 -3.170 -12.266 1.00 0.00 C ATOM 902 CG PHE A 64 11.663 -2.000 -13.058 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.826 -1.953 -14.433 1.00 0.00 C ATOM 904 CD2 PHE A 64 11.019 -0.948 -12.426 1.00 0.00 C ATOM 905 CE1 PHE A 64 11.356 -0.878 -15.164 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.546 0.129 -13.152 1.00 0.00 C ATOM 907 CZ PHE A 64 10.716 0.164 -14.523 1.00 0.00 C ATOM 0 H PHE A 64 10.067 -4.682 -10.837 1.00 0.00 H new ATOM 0 HA PHE A 64 11.175 -4.588 -13.535 1.00 0.00 H new ATOM 0 HB2 PHE A 64 12.171 -2.911 -11.207 1.00 0.00 H new ATOM 0 HB3 PHE A 64 13.212 -3.361 -12.544 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.326 -2.765 -14.939 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.885 -0.970 -11.355 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.489 -0.853 -16.235 1.00 0.00 H new ATOM 0 HE2 PHE A 64 10.044 0.942 -12.648 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.349 1.005 -15.092 1.00 0.00 H new ATOM 917 N CYS A 65 13.174 -6.042 -12.696 1.00 0.00 N ATOM 918 CA CYS A 65 14.004 -7.179 -12.316 1.00 0.00 C ATOM 919 C CYS A 65 15.278 -6.713 -11.618 1.00 0.00 C ATOM 920 O CYS A 65 15.959 -5.803 -12.090 1.00 0.00 O ATOM 921 CB CYS A 65 14.361 -8.012 -13.549 1.00 0.00 C ATOM 922 SG CYS A 65 15.699 -7.304 -14.562 1.00 0.00 S ATOM 0 H CYS A 65 13.455 -5.587 -13.565 1.00 0.00 H new ATOM 0 HA CYS A 65 13.434 -7.796 -11.621 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.653 -9.011 -13.227 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.471 -8.124 -14.168 1.00 0.00 H new ATOM 0 HG CYS A 65 15.364 -7.351 -15.817 1.00 0.00 H new ATOM 927 N GLU A 66 15.594 -7.343 -10.491 1.00 0.00 N ATOM 928 CA GLU A 66 16.785 -6.992 -9.727 1.00 0.00 C ATOM 929 C GLU A 66 17.864 -6.413 -10.638 1.00 0.00 C ATOM 930 O GLU A 66 18.310 -5.281 -10.450 1.00 0.00 O ATOM 931 CB GLU A 66 17.328 -8.220 -8.993 1.00 0.00 C ATOM 932 CG GLU A 66 18.058 -7.884 -7.703 1.00 0.00 C ATOM 933 CD GLU A 66 18.500 -9.120 -6.945 1.00 0.00 C ATOM 934 OE1 GLU A 66 17.636 -9.966 -6.631 1.00 0.00 O ATOM 935 OE2 GLU A 66 19.711 -9.242 -6.664 1.00 0.00 O ATOM 0 H GLU A 66 15.042 -8.099 -10.087 1.00 0.00 H new ATOM 0 HA GLU A 66 16.506 -6.234 -8.995 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.501 -8.894 -8.768 1.00 0.00 H new ATOM 0 HB3 GLU A 66 18.006 -8.758 -9.655 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.930 -7.272 -7.932 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.406 -7.285 -7.066 1.00 0.00 H new ATOM 942 N LEU A 67 18.280 -7.199 -11.625 1.00 0.00 N ATOM 943 CA LEU A 67 19.307 -6.766 -12.567 1.00 0.00 C ATOM 944 C LEU A 67 19.161 -5.283 -12.889 1.00 0.00 C ATOM 945 O LEU A 67 20.019 -4.472 -12.538 1.00 0.00 O ATOM 946 CB LEU A 67 19.227 -7.590 -13.853 1.00 0.00 C ATOM 947 CG LEU A 67 20.323 -7.328 -14.887 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.514 -8.243 -14.646 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.782 -7.513 -16.297 1.00 0.00 C ATOM 0 H LEU A 67 17.922 -8.139 -11.794 1.00 0.00 H new ATOM 0 HA LEU A 67 20.280 -6.923 -12.102 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.252 -8.647 -13.586 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.261 -7.402 -14.322 1.00 0.00 H new ATOM 0 HG LEU A 67 20.657 -6.296 -14.781 1.00 0.00 H new ATOM 0 HD11 LEU A 67 22.284 -8.042 -15.391 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.917 -8.061 -13.650 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.196 -9.283 -14.724 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.576 -7.322 -17.019 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.420 -8.534 -16.417 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.962 -6.815 -16.467 1.00 0.00 H new ATOM 961 N HIS A 68 18.066 -4.933 -13.557 1.00 0.00 N ATOM 962 CA HIS A 68 17.805 -3.546 -13.924 1.00 0.00 C ATOM 963 C HIS A 68 17.549 -2.695 -12.684 1.00 0.00 C ATOM 964 O HIS A 68 18.095 -1.599 -12.547 1.00 0.00 O ATOM 965 CB HIS A 68 16.607 -3.463 -14.870 1.00 0.00 C ATOM 966 CG HIS A 68 16.972 -3.615 -16.315 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.413 -4.571 -17.136 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.844 -2.923 -17.085 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.927 -4.462 -18.348 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.798 -3.470 -18.344 1.00 0.00 N ATOM 0 H HIS A 68 17.346 -5.591 -13.855 1.00 0.00 H new ATOM 0 HA HIS A 68 18.688 -3.159 -14.433 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.889 -4.238 -14.602 1.00 0.00 H new ATOM 0 HB3 HIS A 68 16.109 -2.504 -14.729 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.461 -2.095 -16.768 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.677 -5.080 -19.198 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.347 -3.160 -19.146 1.00 0.00 H new ATOM 978 N TYR A 69 16.716 -3.205 -11.784 1.00 0.00 N ATOM 979 CA TYR A 69 16.385 -2.490 -10.557 1.00 0.00 C ATOM 980 C TYR A 69 17.579 -1.681 -10.059 1.00 0.00 C ATOM 981 O TYR A 69 17.493 -0.464 -9.892 1.00 0.00 O ATOM 982 CB TYR A 69 15.934 -3.473 -9.476 1.00 0.00 C ATOM 983 CG TYR A 69 15.913 -2.877 -8.086 1.00 0.00 C ATOM 984 CD1 TYR A 69 17.081 -2.758 -7.342 1.00 0.00 C ATOM 985 CD2 TYR A 69 14.726 -2.431 -7.518 1.00 0.00 C ATOM 986 CE1 TYR A 69 17.066 -2.214 -6.072 1.00 0.00 C ATOM 987 CE2 TYR A 69 14.702 -1.885 -6.249 1.00 0.00 C ATOM 988 CZ TYR A 69 15.875 -1.779 -5.530 1.00 0.00 C ATOM 989 OH TYR A 69 15.856 -1.236 -4.266 1.00 0.00 O ATOM 0 H TYR A 69 16.257 -4.111 -11.881 1.00 0.00 H new ATOM 0 HA TYR A 69 15.569 -1.801 -10.776 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.936 -3.837 -9.721 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.599 -4.337 -9.482 1.00 0.00 H new ATOM 0 HD1 TYR A 69 18.016 -3.096 -7.764 1.00 0.00 H new ATOM 0 HD2 TYR A 69 13.806 -2.513 -8.078 1.00 0.00 H new ATOM 0 HE1 TYR A 69 17.982 -2.130 -5.507 1.00 0.00 H new ATOM 0 HE2 TYR A 69 13.771 -1.543 -5.822 1.00 0.00 H new ATOM 0 HH TYR A 69 14.939 -0.979 -4.034 1.00 0.00 H new ATOM 999 N HIS A 70 18.694 -2.367 -9.825 1.00 0.00 N ATOM 1000 CA HIS A 70 19.907 -1.713 -9.347 1.00 0.00 C ATOM 1001 C HIS A 70 20.361 -0.631 -10.322 1.00 0.00 C ATOM 1002 O HIS A 70 20.831 0.431 -9.911 1.00 0.00 O ATOM 1003 CB HIS A 70 21.022 -2.741 -9.152 1.00 0.00 C ATOM 1004 CG HIS A 70 20.714 -3.769 -8.108 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.693 -3.488 -6.758 1.00 0.00 N ATOM 1006 CD2 HIS A 70 20.410 -5.083 -8.222 1.00 0.00 C ATOM 1007 CE1 HIS A 70 20.393 -4.586 -6.087 1.00 0.00 C ATOM 1008 NE2 HIS A 70 20.215 -5.568 -6.952 1.00 0.00 N ATOM 0 H HIS A 70 18.782 -3.374 -9.959 1.00 0.00 H new ATOM 0 HA HIS A 70 19.684 -1.243 -8.389 1.00 0.00 H new ATOM 0 HB2 HIS A 70 21.211 -3.244 -10.100 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.940 -2.221 -8.878 1.00 0.00 H new ATOM 0 HD1 HIS A 70 20.880 -2.575 -6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 70 20.335 -5.646 -9.141 1.00 0.00 H new ATOM 0 HE1 HIS A 70 20.308 -4.667 -5.013 1.00 0.00 H new