USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 345 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 CYS SG : rot 146:sc= 0.986 USER MOD Set 1.2: A 47 CYS SG : rot -53:sc= 1.18 USER MOD Set 1.3: A 65 CYS SG : rot -141:sc= 0.102 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -1.81 K(o=0.46,f=-0.7!) USER MOD Set 2.1: A 18 CYS SG : rot 168:sc= -0.297 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.938 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -5.95! C(o=-6.2!,f=-7.8!) USER MOD Set 2.4: A 41 CYS SG : rot -148:sc= -0.876 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -2.21 K(o=-2.2,f=-0.1) 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 -163:sc= -5.05! (180deg=-5.54!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0277 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.399 -5.963 -9.150 1.00 0.00 N ATOM 198 CA PRO A 16 -10.143 -5.332 -9.564 1.00 0.00 C ATOM 199 C PRO A 16 -9.726 -5.739 -10.973 1.00 0.00 C ATOM 200 O PRO A 16 -10.242 -6.709 -11.529 1.00 0.00 O ATOM 201 CB PRO A 16 -9.131 -5.847 -8.537 1.00 0.00 C ATOM 202 CG PRO A 16 -9.700 -7.139 -8.061 1.00 0.00 C ATOM 203 CD PRO A 16 -11.194 -6.972 -8.097 1.00 0.00 C ATOM 0 HA PRO A 16 -10.224 -4.245 -9.595 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.148 -5.989 -8.986 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.007 -5.142 -7.715 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.384 -7.964 -8.700 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.357 -7.368 -7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.697 -7.909 -8.335 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.584 -6.635 -7.136 1.00 0.00 H new ATOM 211 N LYS A 17 -8.788 -4.993 -11.547 1.00 0.00 N ATOM 212 CA LYS A 17 -8.300 -5.276 -12.891 1.00 0.00 C ATOM 213 C LYS A 17 -6.775 -5.254 -12.932 1.00 0.00 C ATOM 214 O LYS A 17 -6.128 -4.713 -12.035 1.00 0.00 O ATOM 215 CB LYS A 17 -8.862 -4.258 -13.885 1.00 0.00 C ATOM 216 CG LYS A 17 -10.365 -4.069 -13.778 1.00 0.00 C ATOM 217 CD LYS A 17 -10.873 -3.057 -14.791 1.00 0.00 C ATOM 218 CE LYS A 17 -12.348 -3.268 -15.099 1.00 0.00 C ATOM 219 NZ LYS A 17 -13.223 -2.478 -14.190 1.00 0.00 N ATOM 0 H LYS A 17 -8.350 -4.187 -11.101 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.639 -6.273 -13.171 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.371 -3.298 -13.725 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.616 -4.577 -14.898 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.865 -5.025 -13.935 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.620 -3.737 -12.772 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.721 -2.048 -14.407 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.293 -3.138 -15.710 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.547 -2.984 -16.132 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.590 -4.327 -15.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.220 -2.649 -14.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.051 -2.766 -13.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.010 -1.466 -14.296 1.00 0.00 H new ATOM 233 N CYS A 18 -6.207 -5.845 -13.978 1.00 0.00 N ATOM 234 CA CYS A 18 -4.759 -5.893 -14.137 1.00 0.00 C ATOM 235 C CYS A 18 -4.178 -4.486 -14.256 1.00 0.00 C ATOM 236 O CYS A 18 -4.774 -3.608 -14.876 1.00 0.00 O ATOM 237 CB CYS A 18 -4.387 -6.716 -15.371 1.00 0.00 C ATOM 238 SG CYS A 18 -2.806 -6.234 -16.138 1.00 0.00 S ATOM 0 H CYS A 18 -6.728 -6.298 -14.729 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.337 -6.368 -13.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.337 -7.768 -15.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.182 -6.621 -16.111 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.453 -7.134 -17.007 1.00 0.00 H new ATOM 243 N GLY A 19 -3.009 -4.282 -13.656 1.00 0.00 N ATOM 244 CA GLY A 19 -2.367 -2.982 -13.706 1.00 0.00 C ATOM 245 C GLY A 19 -1.598 -2.764 -14.994 1.00 0.00 C ATOM 246 O GLY A 19 -0.496 -2.217 -14.982 1.00 0.00 O ATOM 0 H GLY A 19 -2.496 -4.994 -13.136 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.122 -2.203 -13.601 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.687 -2.883 -12.860 1.00 0.00 H new ATOM 250 N GLY A 20 -2.179 -3.196 -16.109 1.00 0.00 N ATOM 251 CA GLY A 20 -1.525 -3.039 -17.395 1.00 0.00 C ATOM 252 C GLY A 20 -2.514 -2.937 -18.539 1.00 0.00 C ATOM 253 O GLY A 20 -2.430 -2.027 -19.364 1.00 0.00 O ATOM 0 H GLY A 20 -3.091 -3.652 -16.145 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.903 -2.144 -17.376 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.861 -3.886 -17.567 1.00 0.00 H new ATOM 257 N CYS A 21 -3.454 -3.876 -18.592 1.00 0.00 N ATOM 258 CA CYS A 21 -4.462 -3.891 -19.645 1.00 0.00 C ATOM 259 C CYS A 21 -5.797 -3.362 -19.127 1.00 0.00 C ATOM 260 O CYS A 21 -6.728 -3.137 -19.899 1.00 0.00 O ATOM 261 CB CYS A 21 -4.640 -5.309 -20.190 1.00 0.00 C ATOM 262 SG CYS A 21 -3.126 -6.321 -20.137 1.00 0.00 S ATOM 0 H CYS A 21 -3.538 -4.636 -17.917 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.120 -3.240 -20.450 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.420 -5.811 -19.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.989 -5.249 -21.221 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.377 -7.503 -20.616 1.00 0.00 H new ATOM 267 N ASN A 22 -5.880 -3.166 -17.815 1.00 0.00 N ATOM 268 CA ASN A 22 -7.101 -2.663 -17.194 1.00 0.00 C ATOM 269 C ASN A 22 -8.263 -3.625 -17.422 1.00 0.00 C ATOM 270 O ASN A 22 -9.386 -3.203 -17.698 1.00 0.00 O ATOM 271 CB ASN A 22 -7.450 -1.282 -17.751 1.00 0.00 C ATOM 272 CG ASN A 22 -6.768 -0.162 -16.990 1.00 0.00 C ATOM 273 OD1 ASN A 22 -7.410 0.580 -16.247 1.00 0.00 O ATOM 274 ND2 ASN A 22 -5.459 -0.035 -17.173 1.00 0.00 N ATOM 0 H ASN A 22 -5.118 -3.347 -17.162 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.926 -2.580 -16.121 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.161 -1.233 -18.801 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.530 -1.140 -17.711 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.945 0.701 -16.688 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.967 -0.673 -17.799 1.00 0.00 H new ATOM 281 N ARG A 23 -7.984 -4.919 -17.304 1.00 0.00 N ATOM 282 CA ARG A 23 -9.006 -5.941 -17.497 1.00 0.00 C ATOM 283 C ARG A 23 -9.317 -6.655 -16.185 1.00 0.00 C ATOM 284 O ARG A 23 -8.477 -6.755 -15.290 1.00 0.00 O ATOM 285 CB ARG A 23 -8.549 -6.957 -18.546 1.00 0.00 C ATOM 286 CG ARG A 23 -8.768 -6.495 -19.978 1.00 0.00 C ATOM 287 CD ARG A 23 -10.116 -6.953 -20.512 1.00 0.00 C ATOM 288 NE ARG A 23 -10.342 -6.506 -21.883 1.00 0.00 N ATOM 289 CZ ARG A 23 -11.171 -7.112 -22.726 1.00 0.00 C ATOM 290 NH1 ARG A 23 -11.849 -8.184 -22.339 1.00 0.00 N ATOM 291 NH2 ARG A 23 -11.323 -6.646 -23.959 1.00 0.00 N ATOM 0 H ARG A 23 -7.059 -5.284 -17.076 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.914 -5.449 -17.847 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.490 -7.167 -18.399 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.084 -7.894 -18.390 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.708 -5.408 -20.024 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.972 -6.885 -20.613 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.171 -8.041 -20.472 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.909 -6.570 -19.870 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.836 -5.684 -22.212 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.735 -8.545 -21.392 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.485 -8.647 -22.988 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.803 -5.822 -24.260 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.960 -7.112 -24.605 1.00 0.00 H new ATOM 305 N PRO A 24 -10.553 -7.161 -16.065 1.00 0.00 N ATOM 306 CA PRO A 24 -11.004 -7.874 -14.866 1.00 0.00 C ATOM 307 C PRO A 24 -10.327 -9.231 -14.709 1.00 0.00 C ATOM 308 O PRO A 24 -10.592 -10.160 -15.471 1.00 0.00 O ATOM 309 CB PRO A 24 -12.506 -8.050 -15.102 1.00 0.00 C ATOM 310 CG PRO A 24 -12.664 -8.018 -16.583 1.00 0.00 C ATOM 311 CD PRO A 24 -11.606 -7.078 -17.092 1.00 0.00 C ATOM 0 HA PRO A 24 -10.763 -7.329 -13.953 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.864 -8.992 -14.686 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.077 -7.253 -14.626 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.540 -9.013 -17.010 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.660 -7.673 -16.862 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.237 -7.381 -18.072 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.987 -6.062 -17.196 1.00 0.00 H new ATOM 319 N VAL A 25 -9.451 -9.338 -13.715 1.00 0.00 N ATOM 320 CA VAL A 25 -8.736 -10.583 -13.457 1.00 0.00 C ATOM 321 C VAL A 25 -9.462 -11.428 -12.417 1.00 0.00 C ATOM 322 O VAL A 25 -9.739 -10.966 -11.309 1.00 0.00 O ATOM 323 CB VAL A 25 -7.299 -10.315 -12.972 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.415 -9.886 -14.133 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.295 -9.264 -11.872 1.00 0.00 C ATOM 0 H VAL A 25 -9.219 -8.578 -13.075 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.697 -11.127 -14.401 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.895 -11.240 -12.561 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.404 -9.701 -13.771 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.393 -10.675 -14.884 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.814 -8.974 -14.577 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.272 -9.087 -11.541 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.718 -8.335 -12.255 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.892 -9.615 -11.031 1.00 0.00 H new ATOM 335 N LEU A 26 -9.768 -12.669 -12.779 1.00 0.00 N ATOM 336 CA LEU A 26 -10.462 -13.581 -11.877 1.00 0.00 C ATOM 337 C LEU A 26 -9.683 -14.882 -11.712 1.00 0.00 C ATOM 338 O LEU A 26 -9.392 -15.305 -10.594 1.00 0.00 O ATOM 339 CB LEU A 26 -11.868 -13.877 -12.402 1.00 0.00 C ATOM 340 CG LEU A 26 -12.836 -12.694 -12.434 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.864 -12.875 -13.540 1.00 0.00 C ATOM 342 CD2 LEU A 26 -13.523 -12.530 -11.086 1.00 0.00 C ATOM 0 H LEU A 26 -9.546 -13.067 -13.692 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.539 -13.100 -10.902 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.780 -14.276 -13.413 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.306 -14.662 -11.786 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.266 -11.788 -12.641 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.544 -12.023 -13.547 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.356 -12.942 -14.502 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.430 -13.790 -13.365 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.208 -11.683 -11.127 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.080 -13.436 -10.849 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.773 -12.353 -10.315 1.00 0.00 H new ATOM 354 N GLU A 27 -9.348 -15.511 -12.834 1.00 0.00 N ATOM 355 CA GLU A 27 -8.601 -16.763 -12.813 1.00 0.00 C ATOM 356 C GLU A 27 -7.139 -16.532 -13.185 1.00 0.00 C ATOM 357 O GLU A 27 -6.836 -15.800 -14.127 1.00 0.00 O ATOM 358 CB GLU A 27 -9.230 -17.773 -13.776 1.00 0.00 C ATOM 359 CG GLU A 27 -9.438 -17.229 -15.179 1.00 0.00 C ATOM 360 CD GLU A 27 -9.610 -18.326 -16.211 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.287 -19.330 -15.902 1.00 0.00 O ATOM 362 OE2 GLU A 27 -9.070 -18.182 -17.327 1.00 0.00 O ATOM 0 H GLU A 27 -9.582 -15.174 -13.768 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.641 -17.163 -11.800 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.594 -18.657 -13.829 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.191 -18.095 -13.374 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.318 -16.586 -15.188 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.586 -16.608 -15.454 1.00 0.00 H new ATOM 369 N ASN A 28 -6.238 -17.160 -12.437 1.00 0.00 N ATOM 370 CA ASN A 28 -4.808 -17.022 -12.686 1.00 0.00 C ATOM 371 C ASN A 28 -4.381 -15.559 -12.613 1.00 0.00 C ATOM 372 O ASN A 28 -3.787 -15.027 -13.550 1.00 0.00 O ATOM 373 CB ASN A 28 -4.450 -17.601 -14.057 1.00 0.00 C ATOM 374 CG ASN A 28 -4.729 -19.089 -14.147 1.00 0.00 C ATOM 375 OD1 ASN A 28 -3.808 -19.899 -14.252 1.00 0.00 O ATOM 376 ND2 ASN A 28 -6.005 -19.454 -14.106 1.00 0.00 N ATOM 0 H ASN A 28 -6.473 -17.769 -11.653 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.275 -17.576 -11.914 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.018 -17.080 -14.828 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.395 -17.419 -14.261 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.255 -20.441 -14.162 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.735 -18.747 -14.018 1.00 0.00 H new ATOM 383 N TYR A 29 -4.689 -14.915 -11.492 1.00 0.00 N ATOM 384 CA TYR A 29 -4.340 -13.513 -11.296 1.00 0.00 C ATOM 385 C TYR A 29 -3.385 -13.349 -10.118 1.00 0.00 C ATOM 386 O TYR A 29 -3.392 -14.149 -9.182 1.00 0.00 O ATOM 387 CB TYR A 29 -5.601 -12.679 -11.065 1.00 0.00 C ATOM 388 CG TYR A 29 -6.181 -12.830 -9.677 1.00 0.00 C ATOM 389 CD1 TYR A 29 -7.091 -13.840 -9.390 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.820 -11.963 -8.653 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.625 -13.982 -8.124 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.348 -12.098 -7.384 1.00 0.00 C ATOM 393 CZ TYR A 29 -7.249 -13.109 -7.124 1.00 0.00 C ATOM 394 OH TYR A 29 -7.778 -13.247 -5.861 1.00 0.00 O ATOM 0 H TYR A 29 -5.179 -15.342 -10.706 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.840 -13.160 -12.198 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.369 -11.629 -11.240 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.355 -12.965 -11.798 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.386 -14.526 -10.170 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.115 -11.170 -8.853 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.333 -14.772 -7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.057 -11.415 -6.599 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.409 -12.554 -5.274 1.00 0.00 H new ATOM 404 N LEU A 30 -2.564 -12.305 -10.171 1.00 0.00 N ATOM 405 CA LEU A 30 -1.603 -12.034 -9.108 1.00 0.00 C ATOM 406 C LEU A 30 -2.048 -10.846 -8.261 1.00 0.00 C ATOM 407 O LEU A 30 -2.986 -10.134 -8.618 1.00 0.00 O ATOM 408 CB LEU A 30 -0.220 -11.762 -9.702 1.00 0.00 C ATOM 409 CG LEU A 30 0.142 -12.559 -10.955 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.514 -11.948 -12.184 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.652 -12.623 -11.130 1.00 0.00 C ATOM 0 H LEU A 30 -2.545 -11.633 -10.938 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.550 -12.914 -8.467 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.151 -10.700 -9.939 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.529 -11.967 -8.937 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.232 -13.576 -10.836 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.245 -12.529 -13.066 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.597 -11.956 -12.060 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.171 -10.921 -12.307 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.890 -13.194 -12.027 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.050 -11.613 -11.227 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.099 -13.108 -10.262 1.00 0.00 H new ATOM 423 N SER A 31 -1.367 -10.637 -7.139 1.00 0.00 N ATOM 424 CA SER A 31 -1.693 -9.536 -6.240 1.00 0.00 C ATOM 425 C SER A 31 -0.429 -8.811 -5.788 1.00 0.00 C ATOM 426 O SER A 31 0.248 -9.245 -4.857 1.00 0.00 O ATOM 427 CB SER A 31 -2.461 -10.054 -5.022 1.00 0.00 C ATOM 428 OG SER A 31 -3.859 -10.036 -5.255 1.00 0.00 O ATOM 0 H SER A 31 -0.586 -11.216 -6.831 1.00 0.00 H new ATOM 0 HA SER A 31 -2.321 -8.830 -6.783 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.141 -11.070 -4.791 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.226 -9.440 -4.152 1.00 0.00 H new ATOM 0 HG SER A 31 -4.327 -10.373 -4.463 1.00 0.00 H new ATOM 434 N ALA A 32 -0.119 -7.704 -6.455 1.00 0.00 N ATOM 435 CA ALA A 32 1.062 -6.917 -6.121 1.00 0.00 C ATOM 436 C ALA A 32 0.714 -5.440 -5.979 1.00 0.00 C ATOM 437 O ALA A 32 -0.306 -4.980 -6.493 1.00 0.00 O ATOM 438 CB ALA A 32 2.139 -7.109 -7.178 1.00 0.00 C ATOM 0 H ALA A 32 -0.669 -7.332 -7.229 1.00 0.00 H new ATOM 0 HA ALA A 32 1.443 -7.267 -5.162 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.015 -6.516 -6.916 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.416 -8.162 -7.229 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.759 -6.787 -8.147 1.00 0.00 H new ATOM 444 N MET A 33 1.567 -4.701 -5.278 1.00 0.00 N ATOM 445 CA MET A 33 1.349 -3.274 -5.068 1.00 0.00 C ATOM 446 C MET A 33 -0.083 -3.003 -4.617 1.00 0.00 C ATOM 447 O MET A 33 -0.716 -2.049 -5.070 1.00 0.00 O ATOM 448 CB MET A 33 1.647 -2.497 -6.352 1.00 0.00 C ATOM 449 CG MET A 33 3.064 -2.694 -6.866 1.00 0.00 C ATOM 450 SD MET A 33 3.700 -1.241 -7.725 1.00 0.00 S ATOM 451 CE MET A 33 5.075 -1.954 -8.624 1.00 0.00 C ATOM 0 H MET A 33 2.416 -5.066 -4.846 1.00 0.00 H new ATOM 0 HA MET A 33 2.028 -2.940 -4.283 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.943 -2.805 -7.125 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.479 -1.435 -6.172 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.720 -2.932 -6.029 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.086 -3.549 -7.542 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.744 -1.160 -8.956 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.619 -2.638 -7.973 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.700 -2.498 -9.491 1.00 0.00 H new ATOM 461 N ASP A 34 -0.586 -3.847 -3.724 1.00 0.00 N ATOM 462 CA ASP A 34 -1.943 -3.698 -3.211 1.00 0.00 C ATOM 463 C ASP A 34 -2.959 -3.715 -4.349 1.00 0.00 C ATOM 464 O ASP A 34 -4.034 -3.123 -4.245 1.00 0.00 O ATOM 465 CB ASP A 34 -2.071 -2.398 -2.416 1.00 0.00 C ATOM 466 CG ASP A 34 -1.453 -2.500 -1.035 1.00 0.00 C ATOM 467 OD1 ASP A 34 -1.548 -3.584 -0.421 1.00 0.00 O ATOM 468 OD2 ASP A 34 -0.874 -1.498 -0.569 1.00 0.00 O ATOM 0 H ASP A 34 -0.075 -4.642 -3.340 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.150 -4.540 -2.551 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.590 -1.590 -2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.125 -2.136 -2.321 1.00 0.00 H new ATOM 473 N THR A 35 -2.611 -4.395 -5.437 1.00 0.00 N ATOM 474 CA THR A 35 -3.490 -4.487 -6.595 1.00 0.00 C ATOM 475 C THR A 35 -3.343 -5.835 -7.292 1.00 0.00 C ATOM 476 O THR A 35 -2.545 -6.676 -6.877 1.00 0.00 O ATOM 477 CB THR A 35 -3.203 -3.364 -7.609 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.303 -3.230 -8.516 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.929 -3.651 -8.388 1.00 0.00 C ATOM 0 H THR A 35 -1.725 -4.890 -5.540 1.00 0.00 H new ATOM 0 HA THR A 35 -4.510 -4.381 -6.226 1.00 0.00 H new ATOM 0 HB THR A 35 -3.071 -2.433 -7.058 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.113 -2.513 -9.156 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.747 -2.844 -9.098 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.089 -3.723 -7.697 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.037 -4.592 -8.928 1.00 0.00 H new ATOM 487 N VAL A 36 -4.116 -6.035 -8.354 1.00 0.00 N ATOM 488 CA VAL A 36 -4.070 -7.281 -9.110 1.00 0.00 C ATOM 489 C VAL A 36 -3.333 -7.095 -10.432 1.00 0.00 C ATOM 490 O VAL A 36 -3.293 -5.994 -10.982 1.00 0.00 O ATOM 491 CB VAL A 36 -5.486 -7.817 -9.396 1.00 0.00 C ATOM 492 CG1 VAL A 36 -6.232 -8.073 -8.095 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.255 -6.846 -10.279 1.00 0.00 C ATOM 0 H VAL A 36 -4.782 -5.350 -8.711 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.533 -8.004 -8.496 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.397 -8.764 -9.929 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.230 -8.451 -8.316 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.688 -8.809 -7.503 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.313 -7.143 -7.533 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.253 -7.241 -10.471 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.336 -5.883 -9.776 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.728 -6.718 -11.224 1.00 0.00 H new ATOM 503 N TRP A 37 -2.751 -8.177 -10.935 1.00 0.00 N ATOM 504 CA TRP A 37 -2.015 -8.133 -12.194 1.00 0.00 C ATOM 505 C TRP A 37 -2.257 -9.398 -13.010 1.00 0.00 C ATOM 506 O TRP A 37 -2.986 -10.294 -12.583 1.00 0.00 O ATOM 507 CB TRP A 37 -0.519 -7.961 -11.927 1.00 0.00 C ATOM 508 CG TRP A 37 -0.182 -6.671 -11.243 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.247 -6.413 -9.903 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.269 -5.463 -11.865 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.137 -5.117 -9.655 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.460 -4.513 -10.842 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.533 -5.091 -13.186 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.900 -3.218 -11.101 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.970 -3.806 -13.441 1.00 0.00 C ATOM 516 CH2 TRP A 37 1.151 -2.882 -12.403 1.00 0.00 C ATOM 0 H TRP A 37 -2.774 -9.095 -10.491 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.375 -7.279 -12.768 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.169 -8.791 -11.314 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.020 -8.014 -12.873 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.555 -7.123 -9.150 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.175 -4.676 -8.736 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.398 -5.796 -13.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.038 -2.504 -10.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.176 -3.508 -14.458 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.495 -1.885 -12.636 1.00 0.00 H new ATOM 527 N HIS A 38 -1.640 -9.466 -14.186 1.00 0.00 N ATOM 528 CA HIS A 38 -1.788 -10.623 -15.061 1.00 0.00 C ATOM 529 C HIS A 38 -0.507 -11.451 -15.088 1.00 0.00 C ATOM 530 O HIS A 38 0.605 -10.922 -15.053 1.00 0.00 O ATOM 531 CB HIS A 38 -2.148 -10.174 -16.478 1.00 0.00 C ATOM 532 CG HIS A 38 -3.623 -10.116 -16.730 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.224 -9.108 -17.454 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.620 -10.950 -16.351 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.526 -9.324 -17.509 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.792 -10.436 -16.848 1.00 0.00 N ATOM 0 H HIS A 38 -1.033 -8.734 -14.554 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.593 -11.244 -14.668 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.718 -9.189 -16.659 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.692 -10.858 -17.194 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.513 -11.852 -15.766 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.250 -8.698 -18.009 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.718 -10.846 -16.726 1.00 0.00 H new ATOM 544 N PRO A 39 -0.663 -12.782 -15.150 1.00 0.00 N ATOM 545 CA PRO A 39 0.471 -13.711 -15.182 1.00 0.00 C ATOM 546 C PRO A 39 1.240 -13.642 -16.497 1.00 0.00 C ATOM 547 O PRO A 39 2.139 -14.445 -16.743 1.00 0.00 O ATOM 548 CB PRO A 39 -0.191 -15.082 -15.021 1.00 0.00 C ATOM 549 CG PRO A 39 -1.577 -14.897 -15.533 1.00 0.00 C ATOM 550 CD PRO A 39 -1.958 -13.482 -15.194 1.00 0.00 C ATOM 0 HA PRO A 39 1.207 -13.484 -14.411 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.341 -15.847 -15.587 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.193 -15.400 -13.978 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.621 -15.066 -16.609 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.262 -15.607 -15.070 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.621 -13.053 -15.945 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.479 -13.424 -14.238 1.00 0.00 H new ATOM 558 N GLU A 40 0.881 -12.676 -17.337 1.00 0.00 N ATOM 559 CA GLU A 40 1.539 -12.503 -18.627 1.00 0.00 C ATOM 560 C GLU A 40 2.064 -11.079 -18.783 1.00 0.00 C ATOM 561 O GLU A 40 3.038 -10.839 -19.498 1.00 0.00 O ATOM 562 CB GLU A 40 0.571 -12.830 -19.766 1.00 0.00 C ATOM 563 CG GLU A 40 -0.673 -11.957 -19.777 1.00 0.00 C ATOM 564 CD GLU A 40 -1.611 -12.293 -20.920 1.00 0.00 C ATOM 565 OE1 GLU A 40 -2.416 -13.235 -20.767 1.00 0.00 O ATOM 566 OE2 GLU A 40 -1.540 -11.614 -21.965 1.00 0.00 O ATOM 0 H GLU A 40 0.139 -12.002 -17.148 1.00 0.00 H new ATOM 0 HA GLU A 40 2.384 -13.190 -18.670 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.091 -12.718 -20.717 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.271 -13.875 -19.688 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.202 -12.073 -18.831 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.377 -10.910 -19.850 1.00 0.00 H new ATOM 573 N CYS A 41 1.411 -10.137 -18.111 1.00 0.00 N ATOM 574 CA CYS A 41 1.809 -8.736 -18.175 1.00 0.00 C ATOM 575 C CYS A 41 2.844 -8.415 -17.100 1.00 0.00 C ATOM 576 O CYS A 41 3.902 -7.855 -17.389 1.00 0.00 O ATOM 577 CB CYS A 41 0.588 -7.829 -18.010 1.00 0.00 C ATOM 578 SG CYS A 41 -0.876 -8.375 -18.947 1.00 0.00 S ATOM 0 H CYS A 41 0.603 -10.319 -17.515 1.00 0.00 H new ATOM 0 HA CYS A 41 2.258 -8.556 -19.152 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.330 -7.774 -16.952 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.853 -6.820 -18.326 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.563 -7.337 -19.323 1.00 0.00 H new ATOM 583 N PHE A 42 2.531 -8.775 -15.859 1.00 0.00 N ATOM 584 CA PHE A 42 3.433 -8.525 -14.741 1.00 0.00 C ATOM 585 C PHE A 42 4.867 -8.900 -15.104 1.00 0.00 C ATOM 586 O PHE A 42 5.281 -10.048 -14.940 1.00 0.00 O ATOM 587 CB PHE A 42 2.983 -9.314 -13.510 1.00 0.00 C ATOM 588 CG PHE A 42 3.419 -8.699 -12.211 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.182 -7.359 -11.950 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.065 -9.460 -11.250 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.582 -6.789 -10.756 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.467 -8.896 -10.054 1.00 0.00 C ATOM 593 CZ PHE A 42 4.225 -7.559 -9.806 1.00 0.00 C ATOM 0 H PHE A 42 1.660 -9.240 -15.603 1.00 0.00 H new ATOM 0 HA PHE A 42 3.402 -7.460 -14.513 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.896 -9.395 -13.518 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.379 -10.328 -13.574 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.679 -6.753 -12.688 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.257 -10.506 -11.438 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.392 -5.743 -10.566 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.970 -9.500 -9.314 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.538 -7.117 -8.872 1.00 0.00 H new ATOM 603 N VAL A 43 5.621 -7.924 -15.598 1.00 0.00 N ATOM 604 CA VAL A 43 7.009 -8.150 -15.984 1.00 0.00 C ATOM 605 C VAL A 43 7.825 -6.867 -15.876 1.00 0.00 C ATOM 606 O VAL A 43 7.289 -5.800 -15.577 1.00 0.00 O ATOM 607 CB VAL A 43 7.110 -8.690 -17.423 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.336 -9.992 -17.560 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.607 -7.654 -18.418 1.00 0.00 C ATOM 0 H VAL A 43 5.294 -6.968 -15.741 1.00 0.00 H new ATOM 0 HA VAL A 43 7.412 -8.893 -15.296 1.00 0.00 H new ATOM 0 HB VAL A 43 8.158 -8.893 -17.643 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.419 -10.359 -18.583 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.747 -10.733 -16.875 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.287 -9.819 -17.320 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.686 -8.053 -19.429 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.565 -7.417 -18.201 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.209 -6.749 -18.337 1.00 0.00 H new ATOM 619 N CYS A 44 9.126 -6.978 -16.123 1.00 0.00 N ATOM 620 CA CYS A 44 10.019 -5.827 -16.054 1.00 0.00 C ATOM 621 C CYS A 44 9.637 -4.779 -17.095 1.00 0.00 C ATOM 622 O CYS A 44 8.866 -5.054 -18.014 1.00 0.00 O ATOM 623 CB CYS A 44 11.469 -6.267 -16.266 1.00 0.00 C ATOM 624 SG CYS A 44 12.699 -4.973 -15.903 1.00 0.00 S ATOM 0 H CYS A 44 9.586 -7.854 -16.373 1.00 0.00 H new ATOM 0 HA CYS A 44 9.922 -5.382 -15.064 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.671 -7.132 -15.635 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.592 -6.591 -17.300 1.00 0.00 H new ATOM 0 HG CYS A 44 13.769 -5.519 -15.405 1.00 0.00 H new ATOM 629 N GLY A 45 10.182 -3.576 -16.943 1.00 0.00 N ATOM 630 CA GLY A 45 9.887 -2.504 -17.877 1.00 0.00 C ATOM 631 C GLY A 45 10.959 -2.347 -18.936 1.00 0.00 C ATOM 632 O GLY A 45 10.725 -1.739 -19.981 1.00 0.00 O ATOM 0 H GLY A 45 10.822 -3.324 -16.190 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.930 -2.700 -18.360 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.782 -1.568 -17.329 1.00 0.00 H new ATOM 636 N ASP A 46 12.139 -2.893 -18.667 1.00 0.00 N ATOM 637 CA ASP A 46 13.253 -2.810 -19.605 1.00 0.00 C ATOM 638 C ASP A 46 13.430 -4.126 -20.356 1.00 0.00 C ATOM 639 O ASP A 46 13.312 -4.174 -21.581 1.00 0.00 O ATOM 640 CB ASP A 46 14.544 -2.452 -18.867 1.00 0.00 C ATOM 641 CG ASP A 46 14.461 -1.105 -18.176 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.572 -0.933 -17.315 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.286 -0.224 -18.494 1.00 0.00 O ATOM 0 H ASP A 46 12.350 -3.398 -17.806 1.00 0.00 H new ATOM 0 HA ASP A 46 13.029 -2.027 -20.329 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.763 -3.223 -18.128 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.373 -2.444 -19.574 1.00 0.00 H new ATOM 648 N CYS A 47 13.715 -5.191 -19.615 1.00 0.00 N ATOM 649 CA CYS A 47 13.911 -6.507 -20.210 1.00 0.00 C ATOM 650 C CYS A 47 12.577 -7.228 -20.386 1.00 0.00 C ATOM 651 O CYS A 47 12.483 -8.212 -21.120 1.00 0.00 O ATOM 652 CB CYS A 47 14.847 -7.349 -19.341 1.00 0.00 C ATOM 653 SG CYS A 47 14.203 -7.694 -17.672 1.00 0.00 S ATOM 0 H CYS A 47 13.815 -5.168 -18.600 1.00 0.00 H new ATOM 0 HA CYS A 47 14.363 -6.370 -21.192 1.00 0.00 H new ATOM 0 HB2 CYS A 47 15.042 -8.295 -19.846 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.803 -6.833 -19.250 1.00 0.00 H new ATOM 0 HG CYS A 47 13.869 -6.577 -17.096 1.00 0.00 H new ATOM 658 N PHE A 48 11.548 -6.731 -19.707 1.00 0.00 N ATOM 659 CA PHE A 48 10.220 -7.327 -19.787 1.00 0.00 C ATOM 660 C PHE A 48 10.270 -8.815 -19.451 1.00 0.00 C ATOM 661 O PHE A 48 9.672 -9.640 -20.143 1.00 0.00 O ATOM 662 CB PHE A 48 9.632 -7.128 -21.186 1.00 0.00 C ATOM 663 CG PHE A 48 9.504 -5.685 -21.583 1.00 0.00 C ATOM 664 CD1 PHE A 48 8.590 -4.858 -20.950 1.00 0.00 C ATOM 665 CD2 PHE A 48 10.298 -5.156 -22.587 1.00 0.00 C ATOM 666 CE1 PHE A 48 8.470 -3.530 -21.314 1.00 0.00 C ATOM 667 CE2 PHE A 48 10.182 -3.829 -22.955 1.00 0.00 C ATOM 668 CZ PHE A 48 9.268 -3.014 -22.317 1.00 0.00 C ATOM 0 H PHE A 48 11.609 -5.917 -19.095 1.00 0.00 H new ATOM 0 HA PHE A 48 9.581 -6.829 -19.057 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.262 -7.642 -21.912 1.00 0.00 H new ATOM 0 HB3 PHE A 48 8.649 -7.597 -21.228 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.965 -5.255 -20.164 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.016 -5.788 -23.088 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.753 -2.896 -20.815 1.00 0.00 H new ATOM 0 HE2 PHE A 48 10.806 -3.430 -23.741 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.177 -1.976 -22.601 1.00 0.00 H new ATOM 678 N THR A 49 10.989 -9.151 -18.385 1.00 0.00 N ATOM 679 CA THR A 49 11.120 -10.538 -17.957 1.00 0.00 C ATOM 680 C THR A 49 10.015 -10.918 -16.978 1.00 0.00 C ATOM 681 O THR A 49 9.467 -10.063 -16.283 1.00 0.00 O ATOM 682 CB THR A 49 12.487 -10.795 -17.296 1.00 0.00 C ATOM 683 OG1 THR A 49 12.730 -12.204 -17.205 1.00 0.00 O ATOM 684 CG2 THR A 49 12.542 -10.175 -15.908 1.00 0.00 C ATOM 0 H THR A 49 11.490 -8.481 -17.802 1.00 0.00 H new ATOM 0 HA THR A 49 11.036 -11.154 -18.852 1.00 0.00 H new ATOM 0 HB THR A 49 13.257 -10.333 -17.914 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.602 -12.359 -16.785 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.517 -10.370 -15.461 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.386 -9.099 -15.984 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.763 -10.612 -15.283 1.00 0.00 H new ATOM 692 N SER A 50 9.692 -12.207 -16.929 1.00 0.00 N ATOM 693 CA SER A 50 8.650 -12.699 -16.036 1.00 0.00 C ATOM 694 C SER A 50 9.190 -12.888 -14.622 1.00 0.00 C ATOM 695 O SER A 50 8.523 -13.464 -13.762 1.00 0.00 O ATOM 696 CB SER A 50 8.085 -14.022 -16.559 1.00 0.00 C ATOM 697 OG SER A 50 6.740 -14.199 -16.149 1.00 0.00 O ATOM 0 H SER A 50 10.137 -12.928 -17.497 1.00 0.00 H new ATOM 0 HA SER A 50 7.852 -11.957 -16.005 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.142 -14.041 -17.647 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.692 -14.850 -16.194 1.00 0.00 H new ATOM 0 HG SER A 50 6.401 -15.050 -16.497 1.00 0.00 H new ATOM 786 N PHE A 57 10.840 -6.439 -7.910 1.00 0.00 N ATOM 787 CA PHE A 57 11.101 -5.247 -7.113 1.00 0.00 C ATOM 788 C PHE A 57 10.303 -4.056 -7.637 1.00 0.00 C ATOM 789 O PHE A 57 10.334 -3.753 -8.829 1.00 0.00 O ATOM 790 CB PHE A 57 12.595 -4.918 -7.122 1.00 0.00 C ATOM 791 CG PHE A 57 13.428 -5.889 -6.335 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.831 -7.090 -6.897 1.00 0.00 C ATOM 793 CD2 PHE A 57 13.808 -5.600 -5.035 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.597 -7.985 -6.174 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.575 -6.492 -4.307 1.00 0.00 C ATOM 796 CZ PHE A 57 14.970 -7.686 -4.879 1.00 0.00 C ATOM 0 HA PHE A 57 10.787 -5.450 -6.089 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.949 -4.901 -8.153 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.741 -3.916 -6.718 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.544 -7.329 -7.910 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.502 -4.667 -4.584 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.904 -8.918 -6.622 1.00 0.00 H new ATOM 0 HE2 PHE A 57 14.864 -6.256 -3.294 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.570 -8.384 -4.314 1.00 0.00 H new ATOM 806 N GLU A 58 9.590 -3.387 -6.737 1.00 0.00 N ATOM 807 CA GLU A 58 8.782 -2.231 -7.109 1.00 0.00 C ATOM 808 C GLU A 58 9.651 -0.985 -7.253 1.00 0.00 C ATOM 809 O GLU A 58 10.460 -0.674 -6.378 1.00 0.00 O ATOM 810 CB GLU A 58 7.689 -1.987 -6.067 1.00 0.00 C ATOM 811 CG GLU A 58 7.011 -0.635 -6.201 1.00 0.00 C ATOM 812 CD GLU A 58 6.286 -0.217 -4.936 1.00 0.00 C ATOM 813 OE1 GLU A 58 5.643 -1.084 -4.308 1.00 0.00 O ATOM 814 OE2 GLU A 58 6.362 0.976 -4.575 1.00 0.00 O ATOM 0 H GLU A 58 9.555 -3.625 -5.746 1.00 0.00 H new ATOM 0 HA GLU A 58 8.315 -2.441 -8.071 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.937 -2.771 -6.152 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.124 -2.069 -5.071 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.758 0.118 -6.453 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.301 -0.669 -7.028 1.00 0.00 H new ATOM 821 N LEU A 59 9.477 -0.275 -8.362 1.00 0.00 N ATOM 822 CA LEU A 59 10.245 0.938 -8.622 1.00 0.00 C ATOM 823 C LEU A 59 9.380 1.994 -9.303 1.00 0.00 C ATOM 824 O LEU A 59 8.763 1.734 -10.336 1.00 0.00 O ATOM 825 CB LEU A 59 11.461 0.619 -9.493 1.00 0.00 C ATOM 826 CG LEU A 59 12.438 1.771 -9.730 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.414 1.890 -8.569 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.187 1.574 -11.040 1.00 0.00 C ATOM 0 H LEU A 59 8.811 -0.518 -9.096 1.00 0.00 H new ATOM 0 HA LEU A 59 10.586 1.335 -7.666 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.007 -0.205 -9.032 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.107 0.265 -10.461 1.00 0.00 H new ATOM 0 HG LEU A 59 11.868 2.698 -9.796 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.102 2.715 -8.755 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.862 2.078 -7.648 1.00 0.00 H new ATOM 0 HD13 LEU A 59 13.978 0.962 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.878 2.403 -11.192 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.745 0.639 -11.003 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.475 1.539 -11.865 1.00 0.00 H new ATOM 840 N ASP A 60 9.342 3.187 -8.719 1.00 0.00 N ATOM 841 CA ASP A 60 8.556 4.284 -9.271 1.00 0.00 C ATOM 842 C ASP A 60 7.120 3.844 -9.536 1.00 0.00 C ATOM 843 O ASP A 60 6.480 4.312 -10.476 1.00 0.00 O ATOM 844 CB ASP A 60 9.193 4.795 -10.565 1.00 0.00 C ATOM 845 CG ASP A 60 8.984 3.845 -11.728 1.00 0.00 C ATOM 846 OD1 ASP A 60 7.910 3.911 -12.362 1.00 0.00 O ATOM 847 OD2 ASP A 60 9.894 3.036 -12.003 1.00 0.00 O ATOM 0 H ASP A 60 9.847 3.419 -7.863 1.00 0.00 H new ATOM 0 HA ASP A 60 8.540 5.091 -8.539 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.771 5.768 -10.815 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.261 4.942 -10.407 1.00 0.00 H new ATOM 852 N GLY A 61 6.620 2.939 -8.700 1.00 0.00 N ATOM 853 CA GLY A 61 5.263 2.450 -8.861 1.00 0.00 C ATOM 854 C GLY A 61 5.176 1.294 -9.838 1.00 0.00 C ATOM 855 O GLY A 61 4.207 0.534 -9.826 1.00 0.00 O ATOM 0 H GLY A 61 7.130 2.536 -7.914 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.877 2.133 -7.892 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.626 3.263 -9.207 1.00 0.00 H new ATOM 859 N ARG A 62 6.189 1.162 -10.688 1.00 0.00 N ATOM 860 CA ARG A 62 6.221 0.092 -11.678 1.00 0.00 C ATOM 861 C ARG A 62 7.225 -0.986 -11.281 1.00 0.00 C ATOM 862 O ARG A 62 8.329 -0.700 -10.817 1.00 0.00 O ATOM 863 CB ARG A 62 6.578 0.654 -13.055 1.00 0.00 C ATOM 864 CG ARG A 62 5.924 -0.093 -14.206 1.00 0.00 C ATOM 865 CD ARG A 62 6.147 0.619 -15.531 1.00 0.00 C ATOM 866 NE ARG A 62 7.556 0.630 -15.916 1.00 0.00 N ATOM 867 CZ ARG A 62 8.021 1.272 -16.982 1.00 0.00 C ATOM 868 NH1 ARG A 62 7.194 1.952 -17.764 1.00 0.00 N ATOM 869 NH2 ARG A 62 9.317 1.235 -17.267 1.00 0.00 N ATOM 0 H ARG A 62 6.998 1.782 -10.711 1.00 0.00 H new ATOM 0 HA ARG A 62 5.229 -0.358 -11.722 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.282 1.702 -13.098 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.660 0.623 -13.181 1.00 0.00 H new ATOM 0 HG2 ARG A 62 6.329 -1.103 -14.262 1.00 0.00 H new ATOM 0 HG3 ARG A 62 4.854 -0.188 -14.018 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.562 0.128 -16.309 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.783 1.644 -15.458 1.00 0.00 H new ATOM 0 HE ARG A 62 8.219 0.117 -15.335 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.198 1.983 -17.548 1.00 0.00 H new ATOM 0 HH12 ARG A 62 7.554 2.444 -18.582 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.956 0.713 -16.667 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.673 1.728 -18.086 1.00 0.00 H new ATOM 883 N PRO A 63 6.835 -2.256 -11.467 1.00 0.00 N ATOM 884 CA PRO A 63 7.685 -3.402 -11.135 1.00 0.00 C ATOM 885 C PRO A 63 8.880 -3.529 -12.075 1.00 0.00 C ATOM 886 O PRO A 63 8.875 -2.982 -13.178 1.00 0.00 O ATOM 887 CB PRO A 63 6.747 -4.600 -11.299 1.00 0.00 C ATOM 888 CG PRO A 63 5.713 -4.141 -12.269 1.00 0.00 C ATOM 889 CD PRO A 63 5.532 -2.670 -12.016 1.00 0.00 C ATOM 0 HA PRO A 63 8.115 -3.314 -10.137 1.00 0.00 H new ATOM 0 HB2 PRO A 63 7.281 -5.473 -11.674 1.00 0.00 H new ATOM 0 HB3 PRO A 63 6.298 -4.885 -10.347 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.032 -4.324 -13.295 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.776 -4.680 -12.125 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.292 -2.131 -12.933 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.721 -2.480 -11.313 1.00 0.00 H new ATOM 897 N PHE A 64 9.901 -4.254 -11.631 1.00 0.00 N ATOM 898 CA PHE A 64 11.103 -4.452 -12.433 1.00 0.00 C ATOM 899 C PHE A 64 11.864 -5.693 -11.974 1.00 0.00 C ATOM 900 O PHE A 64 11.425 -6.407 -11.072 1.00 0.00 O ATOM 901 CB PHE A 64 12.009 -3.222 -12.345 1.00 0.00 C ATOM 902 CG PHE A 64 11.413 -1.993 -12.967 1.00 0.00 C ATOM 903 CD1 PHE A 64 10.584 -1.161 -12.233 1.00 0.00 C ATOM 904 CD2 PHE A 64 11.682 -1.668 -14.287 1.00 0.00 C ATOM 905 CE1 PHE A 64 10.033 -0.029 -12.804 1.00 0.00 C ATOM 906 CE2 PHE A 64 11.135 -0.537 -14.864 1.00 0.00 C ATOM 907 CZ PHE A 64 10.310 0.284 -14.120 1.00 0.00 C ATOM 0 H PHE A 64 9.920 -4.714 -10.721 1.00 0.00 H new ATOM 0 HA PHE A 64 10.799 -4.596 -13.470 1.00 0.00 H new ATOM 0 HB2 PHE A 64 12.231 -3.018 -11.297 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.957 -3.444 -12.834 1.00 0.00 H new ATOM 0 HD1 PHE A 64 10.365 -1.399 -11.203 1.00 0.00 H new ATOM 0 HD2 PHE A 64 12.327 -2.306 -14.872 1.00 0.00 H new ATOM 0 HE1 PHE A 64 9.386 0.610 -12.221 1.00 0.00 H new ATOM 0 HE2 PHE A 64 11.352 -0.296 -15.894 1.00 0.00 H new ATOM 0 HZ PHE A 64 9.882 1.169 -14.567 1.00 0.00 H new ATOM 917 N CYS A 65 13.008 -5.943 -12.602 1.00 0.00 N ATOM 918 CA CYS A 65 13.832 -7.097 -12.261 1.00 0.00 C ATOM 919 C CYS A 65 15.107 -6.662 -11.545 1.00 0.00 C ATOM 920 O CYS A 65 15.816 -5.769 -12.008 1.00 0.00 O ATOM 921 CB CYS A 65 14.186 -7.888 -13.522 1.00 0.00 C ATOM 922 SG CYS A 65 15.518 -7.143 -14.517 1.00 0.00 S ATOM 0 H CYS A 65 13.386 -5.362 -13.350 1.00 0.00 H new ATOM 0 HA CYS A 65 13.259 -7.736 -11.589 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.483 -8.897 -13.234 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.294 -7.983 -14.141 1.00 0.00 H new ATOM 0 HG CYS A 65 15.245 -7.281 -15.780 1.00 0.00 H new ATOM 927 N GLU A 66 15.391 -7.301 -10.414 1.00 0.00 N ATOM 928 CA GLU A 66 16.581 -6.980 -9.635 1.00 0.00 C ATOM 929 C GLU A 66 17.685 -6.425 -10.530 1.00 0.00 C ATOM 930 O GLU A 66 18.161 -5.307 -10.328 1.00 0.00 O ATOM 931 CB GLU A 66 17.084 -8.221 -8.895 1.00 0.00 C ATOM 932 CG GLU A 66 17.855 -7.903 -7.625 1.00 0.00 C ATOM 933 CD GLU A 66 18.536 -9.122 -7.035 1.00 0.00 C ATOM 934 OE1 GLU A 66 18.766 -10.094 -7.785 1.00 0.00 O ATOM 935 OE2 GLU A 66 18.839 -9.105 -5.824 1.00 0.00 O ATOM 0 H GLU A 66 14.814 -8.043 -10.018 1.00 0.00 H new ATOM 0 HA GLU A 66 16.311 -6.216 -8.906 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.233 -8.854 -8.644 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.724 -8.798 -9.563 1.00 0.00 H new ATOM 0 HG2 GLU A 66 18.605 -7.142 -7.841 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.174 -7.480 -6.887 1.00 0.00 H new ATOM 942 N LEU A 67 18.089 -7.215 -11.519 1.00 0.00 N ATOM 943 CA LEU A 67 19.138 -6.805 -12.446 1.00 0.00 C ATOM 944 C LEU A 67 19.035 -5.315 -12.760 1.00 0.00 C ATOM 945 O LEU A 67 19.916 -4.533 -12.401 1.00 0.00 O ATOM 946 CB LEU A 67 19.049 -7.617 -13.739 1.00 0.00 C ATOM 947 CG LEU A 67 19.860 -7.087 -14.922 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.307 -7.543 -14.824 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.244 -7.540 -16.238 1.00 0.00 C ATOM 0 H LEU A 67 17.706 -8.143 -11.699 1.00 0.00 H new ATOM 0 HA LEU A 67 20.101 -6.992 -11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.375 -8.635 -13.528 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.002 -7.673 -14.038 1.00 0.00 H new ATOM 0 HG LEU A 67 19.841 -5.998 -14.891 1.00 0.00 H new ATOM 0 HD11 LEU A 67 21.869 -7.156 -15.674 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.745 -7.168 -13.899 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.346 -8.632 -14.828 1.00 0.00 H new ATOM 0 HD21 LEU A 67 19.835 -7.153 -17.068 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.231 -8.629 -16.278 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.224 -7.162 -16.311 1.00 0.00 H new ATOM 961 N HIS A 68 17.953 -4.930 -13.429 1.00 0.00 N ATOM 962 CA HIS A 68 17.734 -3.533 -13.789 1.00 0.00 C ATOM 963 C HIS A 68 17.395 -2.702 -12.555 1.00 0.00 C ATOM 964 O HIS A 68 18.004 -1.660 -12.310 1.00 0.00 O ATOM 965 CB HIS A 68 16.610 -3.420 -14.819 1.00 0.00 C ATOM 966 CG HIS A 68 17.074 -3.592 -16.233 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.467 -4.450 -17.125 1.00 0.00 N ATOM 968 CD2 HIS A 68 18.093 -3.009 -16.908 1.00 0.00 C ATOM 969 CE1 HIS A 68 17.092 -4.388 -18.287 1.00 0.00 C ATOM 970 NE2 HIS A 68 18.083 -3.521 -18.182 1.00 0.00 N ATOM 0 H HIS A 68 17.215 -5.565 -13.733 1.00 0.00 H new ATOM 0 HA HIS A 68 18.655 -3.146 -14.225 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.851 -4.171 -14.600 1.00 0.00 H new ATOM 0 HB3 HIS A 68 16.132 -2.445 -14.718 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.785 -2.278 -16.517 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.836 -4.951 -19.173 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.735 -3.272 -18.926 1.00 0.00 H new ATOM 978 N TYR A 69 16.420 -3.168 -11.784 1.00 0.00 N ATOM 979 CA TYR A 69 15.997 -2.466 -10.578 1.00 0.00 C ATOM 980 C TYR A 69 17.174 -1.744 -9.927 1.00 0.00 C ATOM 981 O TYR A 69 17.030 -0.632 -9.417 1.00 0.00 O ATOM 982 CB TYR A 69 15.374 -3.447 -9.583 1.00 0.00 C ATOM 983 CG TYR A 69 15.057 -2.828 -8.240 1.00 0.00 C ATOM 984 CD1 TYR A 69 13.922 -2.045 -8.064 1.00 0.00 C ATOM 985 CD2 TYR A 69 15.893 -3.025 -7.148 1.00 0.00 C ATOM 986 CE1 TYR A 69 13.630 -1.477 -6.839 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.607 -2.462 -5.919 1.00 0.00 C ATOM 988 CZ TYR A 69 14.475 -1.689 -5.770 1.00 0.00 C ATOM 989 OH TYR A 69 14.187 -1.126 -4.548 1.00 0.00 O ATOM 0 H TYR A 69 15.907 -4.029 -11.972 1.00 0.00 H new ATOM 0 HA TYR A 69 15.251 -1.724 -10.863 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.458 -3.854 -10.012 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.056 -4.284 -9.436 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.257 -1.878 -8.899 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.781 -3.628 -7.262 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.745 -0.870 -6.719 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.266 -2.627 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 69 14.881 -1.373 -3.902 1.00 0.00 H new ATOM 999 N HIS A 70 18.338 -2.384 -9.950 1.00 0.00 N ATOM 1000 CA HIS A 70 19.541 -1.804 -9.364 1.00 0.00 C ATOM 1001 C HIS A 70 20.196 -0.821 -10.330 1.00 0.00 C ATOM 1002 O HIS A 70 20.599 0.275 -9.939 1.00 0.00 O ATOM 1003 CB HIS A 70 20.533 -2.905 -8.988 1.00 0.00 C ATOM 1004 CG HIS A 70 20.147 -3.664 -7.757 1.00 0.00 C ATOM 1005 ND1 HIS A 70 19.971 -3.065 -6.527 1.00 0.00 N ATOM 1006 CD2 HIS A 70 19.900 -4.982 -7.570 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.634 -3.981 -5.637 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.584 -5.153 -6.244 1.00 0.00 N ATOM 0 H HIS A 70 18.474 -3.304 -10.368 1.00 0.00 H new ATOM 0 HA HIS A 70 19.252 -1.263 -8.463 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.623 -3.602 -9.821 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.517 -2.460 -8.837 1.00 0.00 H new ATOM 0 HD2 HIS A 70 19.943 -5.755 -8.323 1.00 0.00 H new ATOM 0 HE1 HIS A 70 19.433 -3.802 -4.591 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.349 -6.041 -5.800 1.00 0.00 H new