USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 345 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 CYS SG : rot 147:sc= -0.252 USER MOD Set 1.2: A 47 CYS SG : rot -47:sc= 1.49 USER MOD Set 1.3: A 65 CYS SG : rot -133:sc= 0.162 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -2.99 X(o=-1.6,f=-1.9!) USER MOD Set 2.1: A 18 CYS SG : rot 100:sc= -0.272 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 1.15 USER MOD Set 2.3: A 38 HIS : no HE2:sc= -6.16! C(o=-5.8!,f=-7.5!) USER MOD Set 2.4: A 41 CYS SG : rot -153:sc= -0.487 USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= 0.145 (180deg=0.0132) USER MOD Single : A 22 ASN : amide:sc= -0.94 K(o=-0.94,f=-5.3!) USER MOD Single : A 28 ASN : amide:sc= -1.06 K(o=-1.1,f=-3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -152:sc= -6.39! (180deg=-7.39!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00797 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= -0.876 K(o=-0.88,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.207 -6.467 -8.771 1.00 0.00 N ATOM 198 CA PRO A 16 -9.971 -5.911 -9.331 1.00 0.00 C ATOM 199 C PRO A 16 -9.675 -6.448 -10.727 1.00 0.00 C ATOM 200 O PRO A 16 -10.389 -7.312 -11.236 1.00 0.00 O ATOM 201 CB PRO A 16 -8.896 -6.369 -8.343 1.00 0.00 C ATOM 202 CG PRO A 16 -9.457 -7.598 -7.715 1.00 0.00 C ATOM 203 CD PRO A 16 -10.945 -7.389 -7.654 1.00 0.00 C ATOM 0 HA PRO A 16 -10.027 -4.829 -9.449 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.955 -6.579 -8.851 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.691 -5.601 -7.597 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.211 -8.483 -8.302 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.043 -7.751 -6.718 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.487 -8.327 -7.772 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.252 -6.961 -6.700 1.00 0.00 H new ATOM 211 N LYS A 17 -8.617 -5.931 -11.343 1.00 0.00 N ATOM 212 CA LYS A 17 -8.224 -6.359 -12.680 1.00 0.00 C ATOM 213 C LYS A 17 -6.714 -6.243 -12.867 1.00 0.00 C ATOM 214 O LYS A 17 -6.050 -5.471 -12.175 1.00 0.00 O ATOM 215 CB LYS A 17 -8.945 -5.522 -13.739 1.00 0.00 C ATOM 216 CG LYS A 17 -10.410 -5.274 -13.424 1.00 0.00 C ATOM 217 CD LYS A 17 -11.135 -4.647 -14.603 1.00 0.00 C ATOM 218 CE LYS A 17 -11.722 -5.705 -15.524 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.591 -5.107 -16.574 1.00 0.00 N ATOM 0 H LYS A 17 -8.016 -5.214 -10.937 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.508 -7.405 -12.797 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.436 -4.563 -13.841 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.869 -6.026 -14.702 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.891 -6.216 -13.159 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.491 -4.620 -12.556 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.931 -3.998 -14.238 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.444 -4.018 -15.164 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.914 -6.264 -15.996 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.301 -6.417 -14.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.294 -5.808 -16.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.080 -4.275 -16.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.007 -4.820 -17.385 1.00 0.00 H new ATOM 233 N CYS A 18 -6.178 -7.015 -13.806 1.00 0.00 N ATOM 234 CA CYS A 18 -4.747 -6.999 -14.085 1.00 0.00 C ATOM 235 C CYS A 18 -4.282 -5.595 -14.459 1.00 0.00 C ATOM 236 O CYS A 18 -4.962 -4.879 -15.192 1.00 0.00 O ATOM 237 CB CYS A 18 -4.416 -7.976 -15.215 1.00 0.00 C ATOM 238 SG CYS A 18 -2.924 -7.537 -16.163 1.00 0.00 S ATOM 0 H CYS A 18 -6.713 -7.660 -14.387 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.222 -7.308 -13.181 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.285 -8.972 -14.793 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.265 -8.027 -15.897 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.921 -8.253 -15.750 1.00 0.00 H new ATOM 243 N GLY A 19 -3.117 -5.208 -13.948 1.00 0.00 N ATOM 244 CA GLY A 19 -2.580 -3.891 -14.240 1.00 0.00 C ATOM 245 C GLY A 19 -1.921 -3.823 -15.603 1.00 0.00 C ATOM 246 O GLY A 19 -0.895 -3.165 -15.773 1.00 0.00 O ATOM 0 H GLY A 19 -2.536 -5.782 -13.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.383 -3.156 -14.191 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.853 -3.621 -13.474 1.00 0.00 H new ATOM 250 N GLY A 20 -2.512 -4.505 -16.580 1.00 0.00 N ATOM 251 CA GLY A 20 -1.962 -4.507 -17.922 1.00 0.00 C ATOM 252 C GLY A 20 -3.033 -4.615 -18.988 1.00 0.00 C ATOM 253 O GLY A 20 -3.044 -3.846 -19.950 1.00 0.00 O ATOM 0 H GLY A 20 -3.362 -5.056 -16.465 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.390 -3.593 -18.078 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.266 -5.340 -18.025 1.00 0.00 H new ATOM 257 N CYS A 21 -3.938 -5.574 -18.820 1.00 0.00 N ATOM 258 CA CYS A 21 -5.018 -5.783 -19.777 1.00 0.00 C ATOM 259 C CYS A 21 -6.341 -5.254 -19.228 1.00 0.00 C ATOM 260 O CYS A 21 -7.327 -5.145 -19.955 1.00 0.00 O ATOM 261 CB CYS A 21 -5.151 -7.269 -20.112 1.00 0.00 C ATOM 262 SG CYS A 21 -3.576 -8.184 -20.070 1.00 0.00 S ATOM 0 H CYS A 21 -3.945 -6.219 -18.030 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.775 -5.233 -20.686 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.845 -7.729 -19.408 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.591 -7.369 -21.104 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.791 -9.432 -20.364 1.00 0.00 H new ATOM 267 N ASN A 22 -6.352 -4.928 -17.939 1.00 0.00 N ATOM 268 CA ASN A 22 -7.552 -4.411 -17.292 1.00 0.00 C ATOM 269 C ASN A 22 -8.674 -5.444 -17.324 1.00 0.00 C ATOM 270 O ASN A 22 -9.837 -5.105 -17.545 1.00 0.00 O ATOM 271 CB ASN A 22 -8.010 -3.121 -17.976 1.00 0.00 C ATOM 272 CG ASN A 22 -6.899 -2.095 -18.079 1.00 0.00 C ATOM 273 OD1 ASN A 22 -5.717 -2.436 -18.034 1.00 0.00 O ATOM 274 ND2 ASN A 22 -7.275 -0.829 -18.218 1.00 0.00 N ATOM 0 H ASN A 22 -5.544 -5.013 -17.323 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.310 -4.196 -16.251 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.379 -3.354 -18.975 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.844 -2.694 -17.419 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.572 -0.093 -18.292 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.267 -0.592 -18.250 1.00 0.00 H new ATOM 281 N ARG A 23 -8.318 -6.704 -17.101 1.00 0.00 N ATOM 282 CA ARG A 23 -9.295 -7.787 -17.104 1.00 0.00 C ATOM 283 C ARG A 23 -9.519 -8.321 -15.693 1.00 0.00 C ATOM 284 O ARG A 23 -8.659 -8.216 -14.818 1.00 0.00 O ATOM 285 CB ARG A 23 -8.829 -8.919 -18.021 1.00 0.00 C ATOM 286 CG ARG A 23 -8.855 -8.557 -19.497 1.00 0.00 C ATOM 287 CD ARG A 23 -8.324 -9.692 -20.359 1.00 0.00 C ATOM 288 NE ARG A 23 -7.861 -9.220 -21.661 1.00 0.00 N ATOM 289 CZ ARG A 23 -8.655 -9.079 -22.717 1.00 0.00 C ATOM 290 NH1 ARG A 23 -9.945 -9.372 -22.623 1.00 0.00 N ATOM 291 NH2 ARG A 23 -8.160 -8.644 -23.868 1.00 0.00 N ATOM 0 H ARG A 23 -7.360 -7.001 -16.916 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.239 -7.390 -17.478 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.815 -9.206 -17.744 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.462 -9.791 -17.858 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.876 -8.318 -19.796 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.256 -7.661 -19.664 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.503 -10.188 -19.840 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.107 -10.436 -20.501 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.874 -8.986 -21.766 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.329 -9.706 -21.739 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.553 -9.263 -23.435 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.168 -8.417 -23.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.771 -8.536 -24.678 1.00 0.00 H new ATOM 305 N PRO A 24 -10.704 -8.907 -15.463 1.00 0.00 N ATOM 306 CA PRO A 24 -11.069 -9.469 -14.160 1.00 0.00 C ATOM 307 C PRO A 24 -10.272 -10.726 -13.826 1.00 0.00 C ATOM 308 O PRO A 24 -10.543 -11.804 -14.354 1.00 0.00 O ATOM 309 CB PRO A 24 -12.554 -9.806 -14.322 1.00 0.00 C ATOM 310 CG PRO A 24 -12.738 -10.008 -15.787 1.00 0.00 C ATOM 311 CD PRO A 24 -11.777 -9.067 -16.459 1.00 0.00 C ATOM 0 HA PRO A 24 -10.861 -8.776 -13.345 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.820 -10.703 -13.762 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.186 -8.999 -13.951 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.533 -11.041 -16.067 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.765 -9.795 -16.084 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.399 -9.479 -17.394 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.249 -8.114 -16.698 1.00 0.00 H new ATOM 319 N VAL A 25 -9.287 -10.579 -12.945 1.00 0.00 N ATOM 320 CA VAL A 25 -8.451 -11.703 -12.539 1.00 0.00 C ATOM 321 C VAL A 25 -9.025 -12.400 -11.312 1.00 0.00 C ATOM 322 O VAL A 25 -9.273 -11.768 -10.284 1.00 0.00 O ATOM 323 CB VAL A 25 -7.011 -11.249 -12.232 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.288 -10.861 -13.512 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.018 -10.093 -11.243 1.00 0.00 C ATOM 0 H VAL A 25 -9.049 -9.693 -12.499 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.433 -12.402 -13.375 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.474 -12.083 -11.779 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.273 -10.543 -13.274 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.252 -11.719 -14.184 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.820 -10.043 -13.997 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.993 -9.784 -11.037 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.571 -9.255 -11.667 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.495 -10.410 -10.316 1.00 0.00 H new ATOM 335 N LEU A 26 -9.235 -13.707 -11.425 1.00 0.00 N ATOM 336 CA LEU A 26 -9.780 -14.492 -10.323 1.00 0.00 C ATOM 337 C LEU A 26 -8.923 -15.726 -10.057 1.00 0.00 C ATOM 338 O LEU A 26 -8.614 -16.042 -8.909 1.00 0.00 O ATOM 339 CB LEU A 26 -11.218 -14.914 -10.634 1.00 0.00 C ATOM 340 CG LEU A 26 -12.164 -13.797 -11.075 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.519 -14.367 -11.464 1.00 0.00 C ATOM 342 CD2 LEU A 26 -12.316 -12.760 -9.972 1.00 0.00 C ATOM 0 H LEU A 26 -9.036 -14.245 -12.268 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.775 -13.869 -9.429 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.192 -15.671 -11.417 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.637 -15.388 -9.746 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.735 -13.308 -11.949 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.179 -13.557 -11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.395 -15.070 -12.287 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.956 -14.883 -10.609 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.993 -11.973 -10.304 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.722 -13.235 -9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.342 -12.328 -9.742 1.00 0.00 H new ATOM 354 N GLU A 27 -8.541 -16.417 -11.127 1.00 0.00 N ATOM 355 CA GLU A 27 -7.718 -17.615 -11.007 1.00 0.00 C ATOM 356 C GLU A 27 -6.260 -17.308 -11.338 1.00 0.00 C ATOM 357 O GLU A 27 -5.969 -16.479 -12.200 1.00 0.00 O ATOM 358 CB GLU A 27 -8.242 -18.715 -11.933 1.00 0.00 C ATOM 359 CG GLU A 27 -8.530 -18.235 -13.346 1.00 0.00 C ATOM 360 CD GLU A 27 -8.942 -19.363 -14.272 1.00 0.00 C ATOM 361 OE1 GLU A 27 -8.524 -20.514 -14.028 1.00 0.00 O ATOM 362 OE2 GLU A 27 -9.684 -19.094 -15.240 1.00 0.00 O ATOM 0 H GLU A 27 -8.788 -16.168 -12.085 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.773 -17.962 -9.975 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.511 -19.522 -11.974 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.154 -19.133 -11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.321 -17.486 -13.317 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.643 -17.746 -13.748 1.00 0.00 H new ATOM 369 N ASN A 28 -5.348 -17.984 -10.647 1.00 0.00 N ATOM 370 CA ASN A 28 -3.920 -17.783 -10.866 1.00 0.00 C ATOM 371 C ASN A 28 -3.600 -16.303 -11.046 1.00 0.00 C ATOM 372 O ASN A 28 -2.969 -15.908 -12.027 1.00 0.00 O ATOM 373 CB ASN A 28 -3.456 -18.570 -12.093 1.00 0.00 C ATOM 374 CG ASN A 28 -1.945 -18.620 -12.210 1.00 0.00 C ATOM 375 OD1 ASN A 28 -1.228 -18.064 -11.379 1.00 0.00 O ATOM 376 ND2 ASN A 28 -1.454 -19.290 -13.247 1.00 0.00 N ATOM 0 H ASN A 28 -5.572 -18.675 -9.931 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.388 -18.146 -9.987 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.847 -19.586 -12.039 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.872 -18.115 -12.992 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.445 -19.359 -13.378 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.086 -19.736 -13.912 1.00 0.00 H new ATOM 383 N TYR A 29 -4.038 -15.488 -10.092 1.00 0.00 N ATOM 384 CA TYR A 29 -3.800 -14.051 -10.145 1.00 0.00 C ATOM 385 C TYR A 29 -2.827 -13.619 -9.052 1.00 0.00 C ATOM 386 O TYR A 29 -2.751 -14.240 -7.991 1.00 0.00 O ATOM 387 CB TYR A 29 -5.118 -13.289 -10.002 1.00 0.00 C ATOM 388 CG TYR A 29 -5.638 -13.241 -8.583 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.417 -14.272 -8.073 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.351 -12.165 -7.752 1.00 0.00 C ATOM 391 CE1 TYR A 29 -6.896 -14.233 -6.777 1.00 0.00 C ATOM 392 CE2 TYR A 29 -5.824 -12.117 -6.455 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.596 -13.154 -5.972 1.00 0.00 C ATOM 394 OH TYR A 29 -7.069 -13.110 -4.681 1.00 0.00 O ATOM 0 H TYR A 29 -4.560 -15.799 -9.273 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.357 -13.817 -11.113 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.980 -12.270 -10.364 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -5.869 -13.755 -10.640 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.653 -15.119 -8.700 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.747 -11.352 -8.127 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.502 -15.043 -6.397 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.591 -11.273 -5.823 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.766 -12.284 -4.250 1.00 0.00 H new ATOM 404 N LEU A 30 -2.086 -12.549 -9.318 1.00 0.00 N ATOM 405 CA LEU A 30 -1.118 -12.031 -8.357 1.00 0.00 C ATOM 406 C LEU A 30 -1.628 -10.749 -7.708 1.00 0.00 C ATOM 407 O LEU A 30 -2.590 -10.142 -8.179 1.00 0.00 O ATOM 408 CB LEU A 30 0.223 -11.769 -9.046 1.00 0.00 C ATOM 409 CG LEU A 30 0.575 -12.701 -10.206 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.152 -12.275 -11.472 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.079 -12.723 -10.434 1.00 0.00 C ATOM 0 H LEU A 30 -2.137 -12.023 -10.191 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.979 -12.780 -7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.224 -10.744 -9.417 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.013 -11.838 -8.298 1.00 0.00 H new ATOM 0 HG LEU A 30 0.252 -13.710 -9.948 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.111 -12.950 -12.287 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.228 -12.311 -11.303 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.140 -11.258 -11.734 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.312 -13.391 -11.263 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.426 -11.717 -10.670 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.579 -13.076 -9.532 1.00 0.00 H new ATOM 423 N SER A 31 -0.976 -10.340 -6.624 1.00 0.00 N ATOM 424 CA SER A 31 -1.364 -9.131 -5.908 1.00 0.00 C ATOM 425 C SER A 31 -0.148 -8.256 -5.619 1.00 0.00 C ATOM 426 O SER A 31 0.574 -8.480 -4.648 1.00 0.00 O ATOM 427 CB SER A 31 -2.070 -9.491 -4.600 1.00 0.00 C ATOM 428 OG SER A 31 -3.469 -9.608 -4.790 1.00 0.00 O ATOM 0 H SER A 31 -0.176 -10.829 -6.222 1.00 0.00 H new ATOM 0 HA SER A 31 -2.052 -8.570 -6.541 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.672 -10.430 -4.215 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.865 -8.727 -3.850 1.00 0.00 H new ATOM 0 HG SER A 31 -3.896 -9.840 -3.939 1.00 0.00 H new ATOM 434 N ALA A 32 0.072 -7.259 -6.471 1.00 0.00 N ATOM 435 CA ALA A 32 1.199 -6.350 -6.307 1.00 0.00 C ATOM 436 C ALA A 32 0.755 -4.897 -6.435 1.00 0.00 C ATOM 437 O ALA A 32 -0.310 -4.609 -6.982 1.00 0.00 O ATOM 438 CB ALA A 32 2.284 -6.664 -7.326 1.00 0.00 C ATOM 0 H ALA A 32 -0.515 -7.061 -7.281 1.00 0.00 H new ATOM 0 HA ALA A 32 1.605 -6.492 -5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.119 -5.977 -7.191 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.630 -7.688 -7.185 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.881 -6.552 -8.333 1.00 0.00 H new ATOM 444 N MET A 33 1.576 -3.984 -5.927 1.00 0.00 N ATOM 445 CA MET A 33 1.267 -2.560 -5.985 1.00 0.00 C ATOM 446 C MET A 33 -0.150 -2.291 -5.490 1.00 0.00 C ATOM 447 O MET A 33 -0.859 -1.446 -6.038 1.00 0.00 O ATOM 448 CB MET A 33 1.428 -2.040 -7.415 1.00 0.00 C ATOM 449 CG MET A 33 2.844 -2.168 -7.952 1.00 0.00 C ATOM 450 SD MET A 33 3.034 -1.440 -9.591 1.00 0.00 S ATOM 451 CE MET A 33 4.543 -2.232 -10.141 1.00 0.00 C ATOM 0 H MET A 33 2.461 -4.205 -5.470 1.00 0.00 H new ATOM 0 HA MET A 33 1.966 -2.035 -5.334 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.749 -2.586 -8.070 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.129 -0.992 -7.448 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.535 -1.685 -7.262 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.119 -3.222 -7.993 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.058 -1.582 -10.849 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.189 -2.419 -9.283 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.302 -3.178 -10.626 1.00 0.00 H new ATOM 461 N ASP A 34 -0.558 -3.015 -4.454 1.00 0.00 N ATOM 462 CA ASP A 34 -1.891 -2.853 -3.885 1.00 0.00 C ATOM 463 C ASP A 34 -2.965 -3.156 -4.924 1.00 0.00 C ATOM 464 O ASP A 34 -4.091 -2.666 -4.831 1.00 0.00 O ATOM 465 CB ASP A 34 -2.070 -1.433 -3.347 1.00 0.00 C ATOM 466 CG ASP A 34 -3.240 -1.319 -2.390 1.00 0.00 C ATOM 467 OD1 ASP A 34 -4.377 -1.111 -2.864 1.00 0.00 O ATOM 468 OD2 ASP A 34 -3.020 -1.439 -1.167 1.00 0.00 O ATOM 0 H ASP A 34 0.015 -3.720 -3.991 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.997 -3.560 -3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.157 -1.123 -2.839 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.219 -0.748 -4.181 1.00 0.00 H new ATOM 473 N THR A 35 -2.611 -3.968 -5.916 1.00 0.00 N ATOM 474 CA THR A 35 -3.543 -4.334 -6.974 1.00 0.00 C ATOM 475 C THR A 35 -3.294 -5.758 -7.457 1.00 0.00 C ATOM 476 O THR A 35 -2.420 -6.456 -6.941 1.00 0.00 O ATOM 477 CB THR A 35 -3.440 -3.372 -8.172 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.708 -3.271 -8.830 1.00 0.00 O ATOM 479 CG2 THR A 35 -2.387 -3.851 -9.161 1.00 0.00 C ATOM 0 H THR A 35 -1.684 -4.384 -6.008 1.00 0.00 H new ATOM 0 HA THR A 35 -4.545 -4.267 -6.550 1.00 0.00 H new ATOM 0 HB THR A 35 -3.146 -2.391 -7.798 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.634 -2.656 -9.590 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.332 -3.156 -9.999 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.417 -3.899 -8.665 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.656 -4.841 -9.528 1.00 0.00 H new ATOM 487 N VAL A 36 -4.066 -6.185 -8.451 1.00 0.00 N ATOM 488 CA VAL A 36 -3.928 -7.526 -9.006 1.00 0.00 C ATOM 489 C VAL A 36 -3.221 -7.492 -10.356 1.00 0.00 C ATOM 490 O VAL A 36 -3.220 -6.470 -11.042 1.00 0.00 O ATOM 491 CB VAL A 36 -5.298 -8.209 -9.173 1.00 0.00 C ATOM 492 CG1 VAL A 36 -5.998 -8.339 -7.829 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.161 -7.436 -10.160 1.00 0.00 C ATOM 0 H VAL A 36 -4.794 -5.621 -8.889 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.329 -8.100 -8.300 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.139 -9.211 -9.571 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -6.964 -8.824 -7.967 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.385 -8.938 -7.156 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.147 -7.348 -7.399 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.126 -7.932 -10.266 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.314 -6.421 -9.793 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.663 -7.400 -11.129 1.00 0.00 H new ATOM 503 N TRP A 37 -2.621 -8.616 -10.732 1.00 0.00 N ATOM 504 CA TRP A 37 -1.911 -8.716 -12.002 1.00 0.00 C ATOM 505 C TRP A 37 -2.096 -10.096 -12.623 1.00 0.00 C ATOM 506 O TRP A 37 -2.773 -10.956 -12.058 1.00 0.00 O ATOM 507 CB TRP A 37 -0.422 -8.429 -11.800 1.00 0.00 C ATOM 508 CG TRP A 37 -0.145 -7.041 -11.306 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.164 -6.614 -10.009 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.188 -5.899 -12.102 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.139 -5.275 -9.951 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.360 -4.813 -11.221 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.361 -5.688 -13.473 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.694 -3.538 -11.669 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.692 -4.421 -13.915 1.00 0.00 C ATOM 516 CH2 TRP A 37 0.856 -3.360 -13.016 1.00 0.00 C ATOM 0 H TRP A 37 -2.612 -9.471 -10.175 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.328 -7.974 -12.683 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.014 -9.148 -11.089 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.101 -8.582 -12.744 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.385 -7.237 -9.155 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.191 -4.716 -9.100 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.238 -6.500 -14.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.821 -2.718 -10.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.827 -4.246 -14.972 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.115 -2.382 -13.393 1.00 0.00 H new ATOM 527 N HIS A 38 -1.490 -10.302 -13.788 1.00 0.00 N ATOM 528 CA HIS A 38 -1.588 -11.579 -14.485 1.00 0.00 C ATOM 529 C HIS A 38 -0.251 -12.312 -14.467 1.00 0.00 C ATOM 530 O HIS A 38 0.817 -11.710 -14.584 1.00 0.00 O ATOM 531 CB HIS A 38 -2.045 -11.363 -15.928 1.00 0.00 C ATOM 532 CG HIS A 38 -3.529 -11.455 -16.107 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.238 -10.629 -16.954 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.439 -12.285 -15.544 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.520 -10.945 -16.902 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.668 -11.947 -16.054 1.00 0.00 N ATOM 0 H HIS A 38 -0.926 -9.601 -14.269 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.325 -12.192 -13.966 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.707 -10.383 -16.265 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.564 -12.103 -16.567 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.836 -9.890 -17.530 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.236 -13.067 -14.827 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.312 -10.466 -17.458 1.00 0.00 H new ATOM 544 N PRO A 39 -0.307 -13.644 -14.316 1.00 0.00 N ATOM 545 CA PRO A 39 0.891 -14.488 -14.278 1.00 0.00 C ATOM 546 C PRO A 39 1.584 -14.572 -15.634 1.00 0.00 C ATOM 547 O PRO A 39 2.531 -15.338 -15.810 1.00 0.00 O ATOM 548 CB PRO A 39 0.347 -15.859 -13.869 1.00 0.00 C ATOM 549 CG PRO A 39 -1.075 -15.850 -14.313 1.00 0.00 C ATOM 550 CD PRO A 39 -1.544 -14.428 -14.170 1.00 0.00 C ATOM 0 HA PRO A 39 1.646 -14.094 -13.597 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.905 -16.665 -14.346 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.425 -16.011 -12.792 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.164 -16.188 -15.345 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.678 -16.523 -13.704 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.277 -14.168 -14.934 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.017 -14.256 -13.203 1.00 0.00 H new ATOM 558 N GLU A 40 1.104 -13.781 -16.589 1.00 0.00 N ATOM 559 CA GLU A 40 1.678 -13.768 -17.929 1.00 0.00 C ATOM 560 C GLU A 40 2.086 -12.354 -18.333 1.00 0.00 C ATOM 561 O GLU A 40 2.994 -12.165 -19.142 1.00 0.00 O ATOM 562 CB GLU A 40 0.678 -14.331 -18.941 1.00 0.00 C ATOM 563 CG GLU A 40 -0.538 -13.446 -19.153 1.00 0.00 C ATOM 564 CD GLU A 40 -1.705 -14.193 -19.769 1.00 0.00 C ATOM 565 OE1 GLU A 40 -2.287 -15.056 -19.078 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.035 -13.917 -20.941 1.00 0.00 O ATOM 0 H GLU A 40 0.320 -13.142 -16.459 1.00 0.00 H new ATOM 0 HA GLU A 40 2.569 -14.396 -17.921 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.183 -14.475 -19.896 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.347 -15.313 -18.604 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.846 -13.024 -18.197 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.266 -12.610 -19.798 1.00 0.00 H new ATOM 573 N CYS A 41 1.406 -11.364 -17.764 1.00 0.00 N ATOM 574 CA CYS A 41 1.695 -9.967 -18.064 1.00 0.00 C ATOM 575 C CYS A 41 2.700 -9.393 -17.069 1.00 0.00 C ATOM 576 O CYS A 41 3.641 -8.698 -17.451 1.00 0.00 O ATOM 577 CB CYS A 41 0.408 -9.141 -18.038 1.00 0.00 C ATOM 578 SG CYS A 41 -1.045 -10.007 -18.715 1.00 0.00 S ATOM 0 H CYS A 41 0.651 -11.504 -17.093 1.00 0.00 H new ATOM 0 HA CYS A 41 2.130 -9.919 -19.062 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.197 -8.849 -17.009 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.567 -8.223 -18.604 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.891 -9.137 -19.180 1.00 0.00 H new ATOM 583 N PHE A 42 2.494 -9.691 -15.790 1.00 0.00 N ATOM 584 CA PHE A 42 3.380 -9.205 -14.739 1.00 0.00 C ATOM 585 C PHE A 42 4.840 -9.485 -15.087 1.00 0.00 C ATOM 586 O PHE A 42 5.367 -10.555 -14.784 1.00 0.00 O ATOM 587 CB PHE A 42 3.028 -9.859 -13.402 1.00 0.00 C ATOM 588 CG PHE A 42 3.393 -9.022 -12.210 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.003 -7.695 -12.133 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.126 -9.562 -11.166 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.338 -6.922 -11.038 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.465 -8.794 -10.067 1.00 0.00 C ATOM 593 CZ PHE A 42 4.069 -7.472 -10.003 1.00 0.00 C ATOM 0 H PHE A 42 1.721 -10.267 -15.457 1.00 0.00 H new ATOM 0 HA PHE A 42 3.245 -8.127 -14.654 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.958 -10.064 -13.378 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.538 -10.820 -13.331 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.430 -7.260 -12.938 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.437 -10.595 -11.211 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.029 -5.888 -10.991 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.038 -9.227 -9.260 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.330 -6.870 -9.145 1.00 0.00 H new ATOM 603 N VAL A 43 5.487 -8.514 -15.724 1.00 0.00 N ATOM 604 CA VAL A 43 6.885 -8.655 -16.113 1.00 0.00 C ATOM 605 C VAL A 43 7.618 -7.321 -16.019 1.00 0.00 C ATOM 606 O VAL A 43 6.995 -6.260 -15.966 1.00 0.00 O ATOM 607 CB VAL A 43 7.017 -9.201 -17.547 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.303 -10.538 -17.677 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.472 -8.196 -18.551 1.00 0.00 C ATOM 0 H VAL A 43 5.065 -7.622 -15.981 1.00 0.00 H new ATOM 0 HA VAL A 43 7.337 -9.365 -15.420 1.00 0.00 H new ATOM 0 HB VAL A 43 8.074 -9.359 -17.762 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.407 -10.908 -18.697 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.744 -11.255 -16.984 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.246 -10.410 -17.443 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.573 -8.598 -19.559 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.420 -8.005 -18.340 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.032 -7.264 -18.474 1.00 0.00 H new ATOM 619 N CYS A 44 8.945 -7.382 -16.000 1.00 0.00 N ATOM 620 CA CYS A 44 9.765 -6.180 -15.912 1.00 0.00 C ATOM 621 C CYS A 44 9.255 -5.103 -16.866 1.00 0.00 C ATOM 622 O CYS A 44 8.471 -5.382 -17.772 1.00 0.00 O ATOM 623 CB CYS A 44 11.225 -6.508 -16.231 1.00 0.00 C ATOM 624 SG CYS A 44 12.383 -5.140 -15.907 1.00 0.00 S ATOM 0 H CYS A 44 9.476 -8.252 -16.044 1.00 0.00 H new ATOM 0 HA CYS A 44 9.699 -5.800 -14.893 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.529 -7.374 -15.642 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.301 -6.793 -17.280 1.00 0.00 H new ATOM 0 HG CYS A 44 13.525 -5.622 -15.516 1.00 0.00 H new ATOM 629 N GLY A 45 9.707 -3.870 -16.655 1.00 0.00 N ATOM 630 CA GLY A 45 9.286 -2.771 -17.503 1.00 0.00 C ATOM 631 C GLY A 45 10.272 -2.490 -18.620 1.00 0.00 C ATOM 632 O GLY A 45 9.934 -1.833 -19.605 1.00 0.00 O ATOM 0 H GLY A 45 10.357 -3.613 -15.912 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.311 -3.000 -17.933 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.164 -1.874 -16.896 1.00 0.00 H new ATOM 636 N ASP A 46 11.494 -2.987 -18.467 1.00 0.00 N ATOM 637 CA ASP A 46 12.533 -2.786 -19.471 1.00 0.00 C ATOM 638 C ASP A 46 12.738 -4.050 -20.301 1.00 0.00 C ATOM 639 O ASP A 46 12.486 -4.061 -21.506 1.00 0.00 O ATOM 640 CB ASP A 46 13.847 -2.382 -18.802 1.00 0.00 C ATOM 641 CG ASP A 46 13.920 -0.894 -18.521 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.936 -0.108 -19.492 1.00 0.00 O ATOM 643 OD2 ASP A 46 13.962 -0.515 -17.332 1.00 0.00 O ATOM 0 H ASP A 46 11.790 -3.532 -17.657 1.00 0.00 H new ATOM 0 HA ASP A 46 12.211 -1.984 -20.136 1.00 0.00 H new ATOM 0 HB2 ASP A 46 13.959 -2.931 -17.867 1.00 0.00 H new ATOM 0 HB3 ASP A 46 14.681 -2.669 -19.443 1.00 0.00 H new ATOM 648 N CYS A 47 13.198 -5.112 -19.649 1.00 0.00 N ATOM 649 CA CYS A 47 13.439 -6.380 -20.326 1.00 0.00 C ATOM 650 C CYS A 47 12.145 -7.177 -20.466 1.00 0.00 C ATOM 651 O CYS A 47 12.055 -8.098 -21.278 1.00 0.00 O ATOM 652 CB CYS A 47 14.476 -7.203 -19.559 1.00 0.00 C ATOM 653 SG CYS A 47 14.007 -7.573 -17.838 1.00 0.00 S ATOM 0 H CYS A 47 13.412 -5.120 -18.652 1.00 0.00 H new ATOM 0 HA CYS A 47 13.822 -6.163 -21.323 1.00 0.00 H new ATOM 0 HB2 CYS A 47 14.643 -8.141 -20.088 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.423 -6.664 -19.558 1.00 0.00 H new ATOM 0 HG CYS A 47 13.579 -6.489 -17.262 1.00 0.00 H new ATOM 658 N PHE A 48 11.145 -6.815 -19.670 1.00 0.00 N ATOM 659 CA PHE A 48 9.856 -7.495 -19.704 1.00 0.00 C ATOM 660 C PHE A 48 10.027 -8.996 -19.489 1.00 0.00 C ATOM 661 O PHE A 48 9.581 -9.807 -20.301 1.00 0.00 O ATOM 662 CB PHE A 48 9.154 -7.237 -21.039 1.00 0.00 C ATOM 663 CG PHE A 48 9.131 -5.788 -21.433 1.00 0.00 C ATOM 664 CD1 PHE A 48 8.211 -4.917 -20.872 1.00 0.00 C ATOM 665 CD2 PHE A 48 10.031 -5.296 -22.365 1.00 0.00 C ATOM 666 CE1 PHE A 48 8.188 -3.584 -21.234 1.00 0.00 C ATOM 667 CE2 PHE A 48 10.012 -3.963 -22.731 1.00 0.00 C ATOM 668 CZ PHE A 48 9.090 -3.106 -22.164 1.00 0.00 C ATOM 0 H PHE A 48 11.203 -6.054 -18.993 1.00 0.00 H new ATOM 0 HA PHE A 48 9.242 -7.097 -18.896 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.654 -7.810 -21.820 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.130 -7.605 -20.979 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.504 -5.284 -20.143 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.756 -5.962 -22.810 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.465 -2.916 -20.790 1.00 0.00 H new ATOM 0 HE2 PHE A 48 10.718 -3.592 -23.460 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.074 -2.064 -22.447 1.00 0.00 H new ATOM 678 N THR A 49 10.678 -9.360 -18.388 1.00 0.00 N ATOM 679 CA THR A 49 10.911 -10.762 -18.065 1.00 0.00 C ATOM 680 C THR A 49 9.928 -11.253 -17.009 1.00 0.00 C ATOM 681 O THR A 49 9.373 -10.461 -16.247 1.00 0.00 O ATOM 682 CB THR A 49 12.347 -10.991 -17.560 1.00 0.00 C ATOM 683 OG1 THR A 49 12.627 -12.394 -17.499 1.00 0.00 O ATOM 684 CG2 THR A 49 12.543 -10.369 -16.185 1.00 0.00 C ATOM 0 H THR A 49 11.053 -8.702 -17.705 1.00 0.00 H new ATOM 0 HA THR A 49 10.764 -11.327 -18.985 1.00 0.00 H new ATOM 0 HB THR A 49 13.035 -10.514 -18.258 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.543 -12.531 -17.179 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.565 -10.544 -15.849 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.358 -9.296 -16.241 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.847 -10.821 -15.479 1.00 0.00 H new ATOM 692 N SER A 50 9.717 -12.565 -16.968 1.00 0.00 N ATOM 693 CA SER A 50 8.798 -13.162 -16.006 1.00 0.00 C ATOM 694 C SER A 50 9.385 -13.123 -14.598 1.00 0.00 C ATOM 695 O SER A 50 10.600 -13.208 -14.416 1.00 0.00 O ATOM 696 CB SER A 50 8.483 -14.606 -16.399 1.00 0.00 C ATOM 697 OG SER A 50 7.423 -15.128 -15.615 1.00 0.00 O ATOM 0 H SER A 50 10.170 -13.235 -17.590 1.00 0.00 H new ATOM 0 HA SER A 50 7.876 -12.581 -16.013 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.214 -14.649 -17.454 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.372 -15.223 -16.271 1.00 0.00 H new ATOM 0 HG SER A 50 7.239 -16.052 -15.886 1.00 0.00 H new ATOM 786 N PHE A 57 10.362 -6.005 -7.983 1.00 0.00 N ATOM 787 CA PHE A 57 10.790 -4.795 -7.290 1.00 0.00 C ATOM 788 C PHE A 57 9.989 -3.585 -7.762 1.00 0.00 C ATOM 789 O PHE A 57 9.992 -3.250 -8.946 1.00 0.00 O ATOM 790 CB PHE A 57 12.283 -4.553 -7.519 1.00 0.00 C ATOM 791 CG PHE A 57 13.163 -5.587 -6.878 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.275 -5.663 -5.499 1.00 0.00 C ATOM 793 CD2 PHE A 57 13.880 -6.484 -7.654 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.084 -6.614 -4.905 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.690 -7.437 -7.067 1.00 0.00 C ATOM 796 CZ PHE A 57 14.793 -7.502 -5.691 1.00 0.00 C ATOM 0 HA PHE A 57 10.610 -4.934 -6.224 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.480 -4.534 -8.591 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.548 -3.570 -7.129 1.00 0.00 H new ATOM 0 HD1 PHE A 57 12.723 -4.971 -4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.805 -6.437 -8.730 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.162 -6.663 -3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.242 -8.131 -7.684 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.427 -8.246 -5.230 1.00 0.00 H new ATOM 806 N GLU A 58 9.304 -2.935 -6.827 1.00 0.00 N ATOM 807 CA GLU A 58 8.497 -1.764 -7.148 1.00 0.00 C ATOM 808 C GLU A 58 9.382 -0.548 -7.406 1.00 0.00 C ATOM 809 O GLU A 58 10.151 -0.130 -6.539 1.00 0.00 O ATOM 810 CB GLU A 58 7.518 -1.464 -6.010 1.00 0.00 C ATOM 811 CG GLU A 58 6.549 -0.336 -6.322 1.00 0.00 C ATOM 812 CD GLU A 58 6.084 0.394 -5.078 1.00 0.00 C ATOM 813 OE1 GLU A 58 6.941 0.752 -4.243 1.00 0.00 O ATOM 814 OE2 GLU A 58 4.861 0.609 -4.939 1.00 0.00 O ATOM 0 H GLU A 58 9.292 -3.199 -5.842 1.00 0.00 H new ATOM 0 HA GLU A 58 7.933 -1.981 -8.055 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.951 -2.367 -5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.083 -1.209 -5.114 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.028 0.373 -6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.683 -0.740 -6.846 1.00 0.00 H new ATOM 821 N LEU A 59 9.268 0.016 -8.603 1.00 0.00 N ATOM 822 CA LEU A 59 10.058 1.184 -8.977 1.00 0.00 C ATOM 823 C LEU A 59 9.231 2.155 -9.814 1.00 0.00 C ATOM 824 O LEU A 59 8.921 1.882 -10.974 1.00 0.00 O ATOM 825 CB LEU A 59 11.303 0.755 -9.755 1.00 0.00 C ATOM 826 CG LEU A 59 12.498 1.706 -9.686 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.270 1.501 -8.391 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.409 1.506 -10.889 1.00 0.00 C ATOM 0 H LEU A 59 8.636 -0.316 -9.331 1.00 0.00 H new ATOM 0 HA LEU A 59 10.366 1.692 -8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.619 -0.221 -9.386 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.027 0.626 -10.801 1.00 0.00 H new ATOM 0 HG LEU A 59 12.124 2.730 -9.704 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.117 2.187 -8.360 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.615 1.695 -7.542 1.00 0.00 H new ATOM 0 HD13 LEU A 59 13.632 0.474 -8.342 1.00 0.00 H new ATOM 0 HD21 LEU A 59 14.254 2.191 -10.823 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.774 0.479 -10.902 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.852 1.704 -11.804 1.00 0.00 H new ATOM 840 N ASP A 60 8.879 3.289 -9.220 1.00 0.00 N ATOM 841 CA ASP A 60 8.091 4.303 -9.912 1.00 0.00 C ATOM 842 C ASP A 60 6.753 3.731 -10.371 1.00 0.00 C ATOM 843 O ASP A 60 6.268 4.054 -11.454 1.00 0.00 O ATOM 844 CB ASP A 60 8.865 4.849 -11.112 1.00 0.00 C ATOM 845 CG ASP A 60 8.101 5.932 -11.849 1.00 0.00 C ATOM 846 OD1 ASP A 60 7.278 6.619 -11.208 1.00 0.00 O ATOM 847 OD2 ASP A 60 8.328 6.093 -13.066 1.00 0.00 O ATOM 0 H ASP A 60 9.127 3.530 -8.260 1.00 0.00 H new ATOM 0 HA ASP A 60 7.897 5.117 -9.214 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.821 5.249 -10.773 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.087 4.033 -11.800 1.00 0.00 H new ATOM 852 N GLY A 61 6.162 2.878 -9.539 1.00 0.00 N ATOM 853 CA GLY A 61 4.887 2.274 -9.877 1.00 0.00 C ATOM 854 C GLY A 61 4.971 1.395 -11.110 1.00 0.00 C ATOM 855 O GLY A 61 4.028 1.329 -11.898 1.00 0.00 O ATOM 0 H GLY A 61 6.544 2.595 -8.637 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.535 1.679 -9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.149 3.059 -10.044 1.00 0.00 H new ATOM 859 N ARG A 62 6.104 0.720 -11.277 1.00 0.00 N ATOM 860 CA ARG A 62 6.308 -0.156 -12.424 1.00 0.00 C ATOM 861 C ARG A 62 7.137 -1.377 -12.034 1.00 0.00 C ATOM 862 O ARG A 62 8.195 -1.267 -11.413 1.00 0.00 O ATOM 863 CB ARG A 62 7.001 0.603 -13.557 1.00 0.00 C ATOM 864 CG ARG A 62 6.039 1.353 -14.464 1.00 0.00 C ATOM 865 CD ARG A 62 6.763 2.392 -15.305 1.00 0.00 C ATOM 866 NE ARG A 62 5.842 3.369 -15.882 1.00 0.00 N ATOM 867 CZ ARG A 62 5.165 3.165 -17.006 1.00 0.00 C ATOM 868 NH1 ARG A 62 5.305 2.027 -17.672 1.00 0.00 N ATOM 869 NH2 ARG A 62 4.346 4.102 -17.467 1.00 0.00 N ATOM 0 H ARG A 62 6.894 0.763 -10.633 1.00 0.00 H new ATOM 0 HA ARG A 62 5.331 -0.495 -12.768 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.710 1.311 -13.128 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.577 -0.102 -14.156 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.527 0.646 -15.118 1.00 0.00 H new ATOM 0 HG3 ARG A 62 5.273 1.841 -13.861 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.499 2.908 -14.689 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.310 1.893 -16.105 1.00 0.00 H new ATOM 0 HE ARG A 62 5.712 4.256 -15.395 1.00 0.00 H new ATOM 0 HH11 ARG A 62 5.934 1.305 -17.321 1.00 0.00 H new ATOM 0 HH12 ARG A 62 4.783 1.874 -18.535 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.236 4.979 -16.958 1.00 0.00 H new ATOM 0 HH22 ARG A 62 3.826 3.945 -18.330 1.00 0.00 H new ATOM 883 N PRO A 63 6.647 -2.569 -12.406 1.00 0.00 N ATOM 884 CA PRO A 63 7.327 -3.832 -12.106 1.00 0.00 C ATOM 885 C PRO A 63 8.615 -4.002 -12.906 1.00 0.00 C ATOM 886 O PRO A 63 8.605 -3.947 -14.135 1.00 0.00 O ATOM 887 CB PRO A 63 6.301 -4.892 -12.514 1.00 0.00 C ATOM 888 CG PRO A 63 5.454 -4.225 -13.542 1.00 0.00 C ATOM 889 CD PRO A 63 5.393 -2.774 -13.149 1.00 0.00 C ATOM 0 HA PRO A 63 7.632 -3.893 -11.061 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.788 -5.779 -12.918 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.706 -5.216 -11.660 1.00 0.00 H new ATOM 0 HG2 PRO A 63 5.883 -4.342 -14.537 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.457 -4.664 -13.571 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.332 -2.124 -14.022 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.521 -2.561 -12.531 1.00 0.00 H new ATOM 897 N PHE A 64 9.721 -4.209 -12.199 1.00 0.00 N ATOM 898 CA PHE A 64 11.017 -4.386 -12.844 1.00 0.00 C ATOM 899 C PHE A 64 11.726 -5.627 -12.308 1.00 0.00 C ATOM 900 O PHE A 64 11.219 -6.310 -11.417 1.00 0.00 O ATOM 901 CB PHE A 64 11.893 -3.151 -12.625 1.00 0.00 C ATOM 902 CG PHE A 64 11.435 -1.947 -13.397 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.759 -1.802 -14.736 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.680 -0.960 -12.784 1.00 0.00 C ATOM 905 CE1 PHE A 64 11.339 -0.696 -15.450 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.256 0.148 -13.493 1.00 0.00 C ATOM 907 CZ PHE A 64 10.587 0.281 -14.827 1.00 0.00 C ATOM 0 H PHE A 64 9.746 -4.258 -11.180 1.00 0.00 H new ATOM 0 HA PHE A 64 10.848 -4.518 -13.913 1.00 0.00 H new ATOM 0 HB2 PHE A 64 11.906 -2.908 -11.562 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.918 -3.387 -12.910 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.347 -2.563 -15.228 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.420 -1.058 -11.740 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.598 -0.596 -16.494 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.666 0.909 -13.004 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.259 1.147 -15.382 1.00 0.00 H new ATOM 917 N CYS A 65 12.901 -5.913 -12.857 1.00 0.00 N ATOM 918 CA CYS A 65 13.680 -7.072 -12.437 1.00 0.00 C ATOM 919 C CYS A 65 14.884 -6.644 -11.602 1.00 0.00 C ATOM 920 O CYS A 65 15.236 -5.465 -11.563 1.00 0.00 O ATOM 921 CB CYS A 65 14.149 -7.867 -13.657 1.00 0.00 C ATOM 922 SG CYS A 65 15.438 -7.034 -14.638 1.00 0.00 S ATOM 0 H CYS A 65 13.335 -5.358 -13.594 1.00 0.00 H new ATOM 0 HA CYS A 65 13.040 -7.706 -11.823 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.529 -8.833 -13.324 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.291 -8.066 -14.299 1.00 0.00 H new ATOM 0 HG CYS A 65 15.133 -7.099 -15.900 1.00 0.00 H new ATOM 927 N GLU A 66 15.510 -7.610 -10.938 1.00 0.00 N ATOM 928 CA GLU A 66 16.674 -7.332 -10.104 1.00 0.00 C ATOM 929 C GLU A 66 17.775 -6.656 -10.914 1.00 0.00 C ATOM 930 O GLU A 66 18.378 -5.678 -10.470 1.00 0.00 O ATOM 931 CB GLU A 66 17.204 -8.626 -9.482 1.00 0.00 C ATOM 932 CG GLU A 66 18.305 -8.403 -8.460 1.00 0.00 C ATOM 933 CD GLU A 66 19.160 -9.637 -8.245 1.00 0.00 C ATOM 934 OE1 GLU A 66 20.082 -9.868 -9.055 1.00 0.00 O ATOM 935 OE2 GLU A 66 18.907 -10.372 -7.267 1.00 0.00 O ATOM 0 H GLU A 66 15.231 -8.591 -10.961 1.00 0.00 H new ATOM 0 HA GLU A 66 16.365 -6.655 -9.308 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.379 -9.155 -9.005 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.581 -9.272 -10.275 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.939 -7.579 -8.788 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.860 -8.104 -7.511 1.00 0.00 H new ATOM 942 N LEU A 67 18.034 -7.184 -12.106 1.00 0.00 N ATOM 943 CA LEU A 67 19.064 -6.633 -12.980 1.00 0.00 C ATOM 944 C LEU A 67 18.907 -5.122 -13.120 1.00 0.00 C ATOM 945 O LEU A 67 19.725 -4.352 -12.615 1.00 0.00 O ATOM 946 CB LEU A 67 18.998 -7.294 -14.358 1.00 0.00 C ATOM 947 CG LEU A 67 20.061 -6.853 -15.365 1.00 0.00 C ATOM 948 CD1 LEU A 67 19.939 -5.365 -15.653 1.00 0.00 C ATOM 949 CD2 LEU A 67 21.454 -7.187 -14.850 1.00 0.00 C ATOM 0 H LEU A 67 17.545 -7.993 -12.489 1.00 0.00 H new ATOM 0 HA LEU A 67 20.036 -6.839 -12.531 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.077 -8.373 -14.226 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.016 -7.097 -14.787 1.00 0.00 H new ATOM 0 HG LEU A 67 19.900 -7.396 -16.296 1.00 0.00 H new ATOM 0 HD11 LEU A 67 20.704 -5.070 -16.372 1.00 0.00 H new ATOM 0 HD12 LEU A 67 18.952 -5.154 -16.066 1.00 0.00 H new ATOM 0 HD13 LEU A 67 20.073 -4.803 -14.729 1.00 0.00 H new ATOM 0 HD21 LEU A 67 22.198 -6.866 -15.579 1.00 0.00 H new ATOM 0 HD22 LEU A 67 21.626 -6.671 -13.905 1.00 0.00 H new ATOM 0 HD23 LEU A 67 21.537 -8.263 -14.696 1.00 0.00 H new ATOM 961 N HIS A 68 17.849 -4.703 -13.808 1.00 0.00 N ATOM 962 CA HIS A 68 17.583 -3.284 -14.013 1.00 0.00 C ATOM 963 C HIS A 68 17.304 -2.586 -12.685 1.00 0.00 C ATOM 964 O HIS A 68 17.919 -1.568 -12.366 1.00 0.00 O ATOM 965 CB HIS A 68 16.397 -3.097 -14.959 1.00 0.00 C ATOM 966 CG HIS A 68 16.726 -3.374 -16.394 1.00 0.00 C ATOM 967 ND1 HIS A 68 15.905 -4.105 -17.226 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.792 -3.010 -17.143 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.454 -4.182 -18.425 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.600 -3.525 -18.402 1.00 0.00 N ATOM 0 H HIS A 68 17.162 -5.326 -14.233 1.00 0.00 H new ATOM 0 HA HIS A 68 18.470 -2.835 -14.461 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.587 -3.756 -14.647 1.00 0.00 H new ATOM 0 HB3 HIS A 68 16.029 -2.075 -14.870 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.637 -2.424 -16.813 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.037 -4.695 -19.279 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.238 -3.418 -19.190 1.00 0.00 H new ATOM 978 N TYR A 69 16.374 -3.140 -11.915 1.00 0.00 N ATOM 979 CA TYR A 69 16.012 -2.569 -10.623 1.00 0.00 C ATOM 980 C TYR A 69 17.220 -1.918 -9.957 1.00 0.00 C ATOM 981 O TYR A 69 17.141 -0.792 -9.465 1.00 0.00 O ATOM 982 CB TYR A 69 15.433 -3.650 -9.709 1.00 0.00 C ATOM 983 CG TYR A 69 15.200 -3.183 -8.290 1.00 0.00 C ATOM 984 CD1 TYR A 69 14.458 -2.037 -8.028 1.00 0.00 C ATOM 985 CD2 TYR A 69 15.723 -3.885 -7.211 1.00 0.00 C ATOM 986 CE1 TYR A 69 14.244 -1.606 -6.734 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.513 -3.461 -5.914 1.00 0.00 C ATOM 988 CZ TYR A 69 14.773 -2.321 -5.680 1.00 0.00 C ATOM 989 OH TYR A 69 14.562 -1.895 -4.388 1.00 0.00 O ATOM 0 H TYR A 69 15.857 -3.984 -12.163 1.00 0.00 H new ATOM 0 HA TYR A 69 15.256 -1.802 -10.792 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.489 -4.000 -10.127 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.111 -4.503 -9.695 1.00 0.00 H new ATOM 0 HD1 TYR A 69 14.042 -1.474 -8.851 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.304 -4.778 -7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 69 13.665 -0.713 -6.548 1.00 0.00 H new ATOM 0 HE2 TYR A 69 15.926 -4.019 -5.087 1.00 0.00 H new ATOM 0 HH TYR A 69 15.001 -2.511 -3.765 1.00 0.00 H new ATOM 999 N HIS A 70 18.340 -2.635 -9.947 1.00 0.00 N ATOM 1000 CA HIS A 70 19.567 -2.127 -9.343 1.00 0.00 C ATOM 1001 C HIS A 70 20.175 -1.019 -10.197 1.00 0.00 C ATOM 1002 O HIS A 70 20.513 0.053 -9.693 1.00 0.00 O ATOM 1003 CB HIS A 70 20.577 -3.260 -9.162 1.00 0.00 C ATOM 1004 CG HIS A 70 20.276 -4.151 -7.996 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.000 -3.670 -6.733 1.00 0.00 N ATOM 1006 CD2 HIS A 70 20.207 -5.500 -7.907 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.776 -4.685 -5.917 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.895 -5.806 -6.605 1.00 0.00 N ATOM 0 H HIS A 70 18.423 -3.568 -10.350 1.00 0.00 H new ATOM 0 HA HIS A 70 19.318 -1.712 -8.366 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.603 -3.861 -10.071 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.571 -2.832 -9.035 1.00 0.00 H new ATOM 0 HD2 HIS A 70 20.367 -6.204 -8.710 1.00 0.00 H new ATOM 0 HE1 HIS A 70 19.536 -4.611 -4.867 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.775 -6.747 -6.230 1.00 0.00 H new