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 147:sc= -0.687 USER MOD Set 1.2: A 47 CYS SG : rot -46:sc= 0.194 USER MOD Set 1.3: A 65 CYS SG : rot -130:sc= 0.392 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -4.55! C(o=-4.7!,f=-4.2!) USER MOD Set 2.1: A 18 CYS SG : rot 165:sc= -0.0139 USER MOD Set 2.2: A 21 CYS SG : rot 107:sc= 1.1 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -4.95! C(o=-4.2!,f=-5.3!) USER MOD Set 2.4: A 41 CYS SG : rot -135:sc= -0.364 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= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -123:sc= -2.73 (180deg=-4.4!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00808 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= -0.373 X(o=-0.37,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.065 -5.556 -8.930 1.00 0.00 N ATOM 198 CA PRO A 16 -9.744 -5.159 -9.426 1.00 0.00 C ATOM 199 C PRO A 16 -9.473 -5.681 -10.833 1.00 0.00 C ATOM 200 O PRO A 16 -10.166 -6.574 -11.320 1.00 0.00 O ATOM 201 CB PRO A 16 -8.781 -5.800 -8.423 1.00 0.00 C ATOM 202 CG PRO A 16 -9.531 -6.960 -7.866 1.00 0.00 C ATOM 203 CD PRO A 16 -10.976 -6.547 -7.844 1.00 0.00 C ATOM 0 HA PRO A 16 -9.645 -4.076 -9.500 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.859 -6.121 -8.909 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.500 -5.097 -7.639 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.388 -7.848 -8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.180 -7.207 -6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.639 -7.395 -8.018 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.256 -6.116 -6.883 1.00 0.00 H new ATOM 211 N LYS A 17 -8.459 -5.118 -11.482 1.00 0.00 N ATOM 212 CA LYS A 17 -8.094 -5.527 -12.833 1.00 0.00 C ATOM 213 C LYS A 17 -6.583 -5.458 -13.033 1.00 0.00 C ATOM 214 O LYS A 17 -5.908 -4.610 -12.448 1.00 0.00 O ATOM 215 CB LYS A 17 -8.796 -4.641 -13.864 1.00 0.00 C ATOM 216 CG LYS A 17 -10.263 -4.396 -13.557 1.00 0.00 C ATOM 217 CD LYS A 17 -10.932 -3.574 -14.646 1.00 0.00 C ATOM 218 CE LYS A 17 -11.567 -4.463 -15.705 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.439 -3.688 -16.629 1.00 0.00 N ATOM 0 H LYS A 17 -7.875 -4.377 -11.094 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.415 -6.559 -12.972 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.280 -3.682 -13.918 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.712 -5.105 -14.847 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.778 -5.351 -13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.354 -3.879 -12.602 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.694 -2.933 -14.203 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.196 -2.919 -15.113 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.785 -4.962 -16.277 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.154 -5.243 -15.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.853 -4.329 -17.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.201 -3.232 -16.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.874 -2.960 -17.111 1.00 0.00 H new ATOM 233 N CYS A 18 -6.059 -6.353 -13.863 1.00 0.00 N ATOM 234 CA CYS A 18 -4.628 -6.394 -14.141 1.00 0.00 C ATOM 235 C CYS A 18 -4.088 -4.994 -14.418 1.00 0.00 C ATOM 236 O CYS A 18 -4.723 -4.197 -15.107 1.00 0.00 O ATOM 237 CB CYS A 18 -4.345 -7.307 -15.336 1.00 0.00 C ATOM 238 SG CYS A 18 -2.785 -6.938 -16.200 1.00 0.00 S ATOM 0 H CYS A 18 -6.604 -7.061 -14.355 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.123 -6.792 -13.261 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.322 -8.341 -14.992 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.169 -7.225 -16.045 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.474 -7.933 -16.977 1.00 0.00 H new ATOM 243 N GLY A 19 -2.910 -4.701 -13.874 1.00 0.00 N ATOM 244 CA GLY A 19 -2.304 -3.398 -14.074 1.00 0.00 C ATOM 245 C GLY A 19 -1.621 -3.276 -15.421 1.00 0.00 C ATOM 246 O GLY A 19 -0.559 -2.666 -15.534 1.00 0.00 O ATOM 0 H GLY A 19 -2.365 -5.343 -13.299 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.070 -2.628 -13.988 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.576 -3.214 -13.283 1.00 0.00 H new ATOM 250 N GLY A 20 -2.231 -3.861 -16.448 1.00 0.00 N ATOM 251 CA GLY A 20 -1.660 -3.805 -17.781 1.00 0.00 C ATOM 252 C GLY A 20 -2.718 -3.821 -18.866 1.00 0.00 C ATOM 253 O GLY A 20 -2.766 -2.924 -19.709 1.00 0.00 O ATOM 0 H GLY A 20 -3.111 -4.373 -16.380 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.059 -2.901 -17.878 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.988 -4.652 -17.921 1.00 0.00 H new ATOM 257 N CYS A 21 -3.566 -4.843 -18.849 1.00 0.00 N ATOM 258 CA CYS A 21 -4.627 -4.974 -19.840 1.00 0.00 C ATOM 259 C CYS A 21 -5.931 -4.372 -19.324 1.00 0.00 C ATOM 260 O CYS A 21 -6.900 -4.234 -20.069 1.00 0.00 O ATOM 261 CB CYS A 21 -4.839 -6.446 -20.200 1.00 0.00 C ATOM 262 SG CYS A 21 -3.320 -7.450 -20.147 1.00 0.00 S ATOM 0 H CYS A 21 -3.539 -5.594 -18.159 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.324 -4.429 -20.734 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.570 -6.875 -19.514 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.267 -6.506 -21.201 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.352 -8.230 -19.108 1.00 0.00 H new ATOM 267 N ASN A 22 -5.946 -4.017 -18.043 1.00 0.00 N ATOM 268 CA ASN A 22 -7.131 -3.430 -17.427 1.00 0.00 C ATOM 269 C ASN A 22 -8.311 -4.394 -17.491 1.00 0.00 C ATOM 270 O ASN A 22 -9.446 -3.986 -17.740 1.00 0.00 O ATOM 271 CB ASN A 22 -7.493 -2.115 -18.119 1.00 0.00 C ATOM 272 CG ASN A 22 -6.619 -0.962 -17.663 1.00 0.00 C ATOM 273 OD1 ASN A 22 -5.512 -0.772 -18.166 1.00 0.00 O ATOM 274 ND2 ASN A 22 -7.115 -0.186 -16.707 1.00 0.00 N ATOM 0 H ASN A 22 -5.152 -4.125 -17.412 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.905 -3.230 -16.380 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.396 -2.237 -19.198 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.538 -1.877 -17.918 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.573 0.606 -16.360 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.038 -0.381 -16.319 1.00 0.00 H new ATOM 281 N ARG A 23 -8.036 -5.675 -17.265 1.00 0.00 N ATOM 282 CA ARG A 23 -9.075 -6.697 -17.298 1.00 0.00 C ATOM 283 C ARG A 23 -9.333 -7.255 -15.901 1.00 0.00 C ATOM 284 O ARG A 23 -8.443 -7.307 -15.052 1.00 0.00 O ATOM 285 CB ARG A 23 -8.676 -7.829 -18.246 1.00 0.00 C ATOM 286 CG ARG A 23 -8.617 -7.409 -19.705 1.00 0.00 C ATOM 287 CD ARG A 23 -8.957 -8.565 -20.633 1.00 0.00 C ATOM 288 NE ARG A 23 -9.228 -8.113 -21.995 1.00 0.00 N ATOM 289 CZ ARG A 23 -8.280 -7.908 -22.903 1.00 0.00 C ATOM 290 NH1 ARG A 23 -7.007 -8.115 -22.595 1.00 0.00 N ATOM 291 NH2 ARG A 23 -8.605 -7.497 -24.122 1.00 0.00 N ATOM 0 H ARG A 23 -7.102 -6.029 -17.057 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.993 -6.235 -17.661 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.701 -8.214 -17.948 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.388 -8.648 -18.141 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.312 -6.587 -19.876 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.619 -7.036 -19.937 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.130 -9.275 -20.645 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.828 -9.095 -20.247 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.198 -7.946 -22.264 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.754 -8.432 -21.659 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.281 -7.957 -23.294 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.583 -7.338 -24.363 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.876 -7.340 -24.818 1.00 0.00 H new ATOM 305 N PRO A 24 -10.580 -7.684 -15.656 1.00 0.00 N ATOM 306 CA PRO A 24 -10.984 -8.246 -14.364 1.00 0.00 C ATOM 307 C PRO A 24 -10.359 -9.613 -14.106 1.00 0.00 C ATOM 308 O PRO A 24 -10.698 -10.597 -14.763 1.00 0.00 O ATOM 309 CB PRO A 24 -12.505 -8.370 -14.491 1.00 0.00 C ATOM 310 CG PRO A 24 -12.755 -8.482 -15.955 1.00 0.00 C ATOM 311 CD PRO A 24 -11.691 -7.653 -16.622 1.00 0.00 C ATOM 0 HA PRO A 24 -10.661 -7.623 -13.530 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.877 -9.245 -13.958 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.010 -7.501 -14.069 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.702 -9.521 -16.281 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.750 -8.118 -16.210 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.399 -8.073 -17.584 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.033 -6.635 -16.809 1.00 0.00 H new ATOM 319 N VAL A 25 -9.443 -9.667 -13.143 1.00 0.00 N ATOM 320 CA VAL A 25 -8.771 -10.914 -12.797 1.00 0.00 C ATOM 321 C VAL A 25 -9.526 -11.659 -11.702 1.00 0.00 C ATOM 322 O VAL A 25 -9.945 -11.066 -10.707 1.00 0.00 O ATOM 323 CB VAL A 25 -7.326 -10.661 -12.328 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.380 -10.604 -13.518 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.248 -9.379 -11.512 1.00 0.00 C ATOM 0 H VAL A 25 -9.150 -8.862 -12.589 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.750 -11.524 -13.700 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.019 -11.490 -11.690 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.364 -10.425 -13.167 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.416 -11.551 -14.057 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.682 -9.796 -14.184 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.220 -9.216 -11.189 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.574 -8.538 -12.124 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.894 -9.464 -10.638 1.00 0.00 H new ATOM 335 N LEU A 26 -9.697 -12.963 -11.891 1.00 0.00 N ATOM 336 CA LEU A 26 -10.401 -13.791 -10.919 1.00 0.00 C ATOM 337 C LEU A 26 -9.584 -15.029 -10.564 1.00 0.00 C ATOM 338 O LEU A 26 -9.213 -15.229 -9.408 1.00 0.00 O ATOM 339 CB LEU A 26 -11.767 -14.208 -11.468 1.00 0.00 C ATOM 340 CG LEU A 26 -12.635 -13.082 -12.031 1.00 0.00 C ATOM 341 CD1 LEU A 26 -12.242 -12.772 -13.468 1.00 0.00 C ATOM 342 CD2 LEU A 26 -14.109 -13.453 -11.948 1.00 0.00 C ATOM 0 H LEU A 26 -9.358 -13.469 -12.709 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.545 -13.201 -10.014 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.610 -14.947 -12.254 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.321 -14.703 -10.671 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.471 -12.188 -11.430 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.870 -11.968 -13.852 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.197 -12.463 -13.501 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.376 -13.662 -14.082 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.712 -12.640 -12.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.289 -14.360 -12.524 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.383 -13.624 -10.907 1.00 0.00 H new ATOM 354 N GLU A 27 -9.305 -15.856 -11.567 1.00 0.00 N ATOM 355 CA GLU A 27 -8.530 -17.073 -11.361 1.00 0.00 C ATOM 356 C GLU A 27 -7.098 -16.897 -11.857 1.00 0.00 C ATOM 357 O GLU A 27 -6.865 -16.328 -12.922 1.00 0.00 O ATOM 358 CB GLU A 27 -9.190 -18.252 -12.079 1.00 0.00 C ATOM 359 CG GLU A 27 -9.665 -17.921 -13.483 1.00 0.00 C ATOM 360 CD GLU A 27 -10.351 -19.092 -14.159 1.00 0.00 C ATOM 361 OE1 GLU A 27 -11.302 -19.644 -13.566 1.00 0.00 O ATOM 362 OE2 GLU A 27 -9.937 -19.457 -15.279 1.00 0.00 O ATOM 0 H GLU A 27 -9.604 -15.705 -12.530 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.502 -17.279 -10.291 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.481 -19.078 -12.130 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.039 -18.596 -11.489 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.354 -17.077 -13.440 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.813 -17.607 -14.086 1.00 0.00 H new ATOM 369 N ASN A 28 -6.142 -17.391 -11.076 1.00 0.00 N ATOM 370 CA ASN A 28 -4.733 -17.288 -11.436 1.00 0.00 C ATOM 371 C ASN A 28 -4.303 -15.828 -11.538 1.00 0.00 C ATOM 372 O ASN A 28 -3.732 -15.407 -12.544 1.00 0.00 O ATOM 373 CB ASN A 28 -4.470 -18.003 -12.763 1.00 0.00 C ATOM 374 CG ASN A 28 -4.742 -19.492 -12.681 1.00 0.00 C ATOM 375 OD1 ASN A 28 -3.934 -20.254 -12.150 1.00 0.00 O ATOM 376 ND2 ASN A 28 -5.885 -19.914 -13.209 1.00 0.00 N ATOM 0 H ASN A 28 -6.318 -17.866 -10.191 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.147 -17.767 -10.651 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.097 -17.564 -13.539 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.434 -17.842 -13.060 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.123 -20.906 -13.184 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.525 -19.247 -13.639 1.00 0.00 H new ATOM 383 N TYR A 29 -4.580 -15.061 -10.489 1.00 0.00 N ATOM 384 CA TYR A 29 -4.224 -13.647 -10.461 1.00 0.00 C ATOM 385 C TYR A 29 -3.225 -13.359 -9.345 1.00 0.00 C ATOM 386 O TYR A 29 -3.213 -14.036 -8.316 1.00 0.00 O ATOM 387 CB TYR A 29 -5.476 -12.788 -10.275 1.00 0.00 C ATOM 388 CG TYR A 29 -5.972 -12.743 -8.847 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.863 -13.696 -8.370 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.550 -11.746 -7.975 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.319 -13.659 -7.067 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.001 -11.701 -6.670 1.00 0.00 C ATOM 393 CZ TYR A 29 -6.885 -12.659 -6.221 1.00 0.00 C ATOM 394 OH TYR A 29 -7.337 -12.618 -4.921 1.00 0.00 O ATOM 0 H TYR A 29 -5.050 -15.395 -9.647 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.758 -13.397 -11.414 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.263 -11.773 -10.609 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.270 -13.174 -10.915 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.205 -14.480 -9.030 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.858 -10.994 -8.324 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.011 -14.408 -6.712 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.663 -10.920 -6.005 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.935 -11.853 -4.459 1.00 0.00 H new ATOM 404 N LEU A 30 -2.387 -12.350 -9.555 1.00 0.00 N ATOM 405 CA LEU A 30 -1.384 -11.970 -8.567 1.00 0.00 C ATOM 406 C LEU A 30 -1.793 -10.695 -7.837 1.00 0.00 C ATOM 407 O LEU A 30 -2.738 -10.015 -8.237 1.00 0.00 O ATOM 408 CB LEU A 30 -0.025 -11.771 -9.242 1.00 0.00 C ATOM 409 CG LEU A 30 0.284 -12.701 -10.415 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.382 -12.198 -11.686 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.788 -12.827 -10.613 1.00 0.00 C ATOM 0 H LEU A 30 -2.382 -11.780 -10.401 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.306 -12.775 -7.837 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.036 -10.741 -9.595 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.754 -11.897 -8.490 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.117 -13.688 -10.186 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.150 -12.873 -12.510 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.462 -12.160 -11.541 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.012 -11.200 -11.920 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.990 -13.493 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.211 -11.844 -10.820 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.241 -13.235 -9.709 1.00 0.00 H new ATOM 423 N SER A 31 -1.074 -10.375 -6.766 1.00 0.00 N ATOM 424 CA SER A 31 -1.364 -9.183 -5.979 1.00 0.00 C ATOM 425 C SER A 31 -0.084 -8.413 -5.667 1.00 0.00 C ATOM 426 O SER A 31 0.635 -8.739 -4.723 1.00 0.00 O ATOM 427 CB SER A 31 -2.073 -9.564 -4.678 1.00 0.00 C ATOM 428 OG SER A 31 -3.480 -9.572 -4.847 1.00 0.00 O ATOM 0 H SER A 31 -0.286 -10.925 -6.424 1.00 0.00 H new ATOM 0 HA SER A 31 -2.020 -8.541 -6.567 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.737 -10.548 -4.352 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.802 -8.859 -3.892 1.00 0.00 H new ATOM 0 HG SER A 31 -3.910 -9.820 -4.002 1.00 0.00 H new ATOM 434 N ALA A 32 0.193 -7.390 -6.468 1.00 0.00 N ATOM 435 CA ALA A 32 1.385 -6.572 -6.278 1.00 0.00 C ATOM 436 C ALA A 32 1.042 -5.086 -6.314 1.00 0.00 C ATOM 437 O ALA A 32 -0.005 -4.693 -6.828 1.00 0.00 O ATOM 438 CB ALA A 32 2.426 -6.901 -7.338 1.00 0.00 C ATOM 0 H ALA A 32 -0.392 -7.108 -7.255 1.00 0.00 H new ATOM 0 HA ALA A 32 1.799 -6.799 -5.296 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.310 -6.283 -7.184 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.701 -7.953 -7.263 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.013 -6.703 -8.327 1.00 0.00 H new ATOM 444 N MET A 33 1.931 -4.266 -5.763 1.00 0.00 N ATOM 445 CA MET A 33 1.722 -2.823 -5.733 1.00 0.00 C ATOM 446 C MET A 33 0.321 -2.487 -5.233 1.00 0.00 C ATOM 447 O MET A 33 -0.351 -1.612 -5.781 1.00 0.00 O ATOM 448 CB MET A 33 1.937 -2.226 -7.125 1.00 0.00 C ATOM 449 CG MET A 33 3.301 -2.540 -7.718 1.00 0.00 C ATOM 450 SD MET A 33 3.665 -1.554 -9.183 1.00 0.00 S ATOM 451 CE MET A 33 5.075 -2.438 -9.844 1.00 0.00 C ATOM 0 H MET A 33 2.802 -4.576 -5.332 1.00 0.00 H new ATOM 0 HA MET A 33 2.447 -2.390 -5.044 1.00 0.00 H new ATOM 0 HB2 MET A 33 1.164 -2.601 -7.795 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.814 -1.144 -7.070 1.00 0.00 H new ATOM 0 HG2 MET A 33 4.069 -2.363 -6.966 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.346 -3.598 -7.977 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.921 -1.757 -9.936 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.339 -3.256 -9.173 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.825 -2.840 -10.826 1.00 0.00 H new ATOM 461 N ASP A 34 -0.114 -3.186 -4.191 1.00 0.00 N ATOM 462 CA ASP A 34 -1.436 -2.961 -3.617 1.00 0.00 C ATOM 463 C ASP A 34 -2.524 -3.143 -4.671 1.00 0.00 C ATOM 464 O ASP A 34 -3.614 -2.582 -4.557 1.00 0.00 O ATOM 465 CB ASP A 34 -1.521 -1.558 -3.015 1.00 0.00 C ATOM 466 CG ASP A 34 -0.567 -1.368 -1.852 1.00 0.00 C ATOM 467 OD1 ASP A 34 -0.541 -2.239 -0.957 1.00 0.00 O ATOM 468 OD2 ASP A 34 0.154 -0.349 -1.837 1.00 0.00 O ATOM 0 H ASP A 34 0.429 -3.913 -3.726 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.593 -3.697 -2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.300 -0.821 -3.787 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.541 -1.371 -2.679 1.00 0.00 H new ATOM 473 N THR A 35 -2.221 -3.931 -5.698 1.00 0.00 N ATOM 474 CA THR A 35 -3.171 -4.185 -6.773 1.00 0.00 C ATOM 475 C THR A 35 -3.016 -5.599 -7.322 1.00 0.00 C ATOM 476 O THR A 35 -2.184 -6.372 -6.847 1.00 0.00 O ATOM 477 CB THR A 35 -2.999 -3.177 -7.926 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.252 -2.971 -8.587 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.966 -3.673 -8.927 1.00 0.00 C ATOM 0 H THR A 35 -1.324 -4.404 -5.807 1.00 0.00 H new ATOM 0 HA THR A 35 -4.168 -4.071 -6.346 1.00 0.00 H new ATOM 0 HB THR A 35 -2.651 -2.233 -7.507 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.135 -2.328 -9.317 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.861 -2.946 -9.732 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.006 -3.801 -8.426 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.290 -4.628 -9.341 1.00 0.00 H new ATOM 487 N VAL A 36 -3.821 -5.931 -8.326 1.00 0.00 N ATOM 488 CA VAL A 36 -3.771 -7.252 -8.941 1.00 0.00 C ATOM 489 C VAL A 36 -3.084 -7.199 -10.301 1.00 0.00 C ATOM 490 O VAL A 36 -3.013 -6.144 -10.931 1.00 0.00 O ATOM 491 CB VAL A 36 -5.182 -7.844 -9.113 1.00 0.00 C ATOM 492 CG1 VAL A 36 -5.892 -7.933 -7.771 1.00 0.00 C ATOM 493 CG2 VAL A 36 -5.991 -7.015 -10.099 1.00 0.00 C ATOM 0 H VAL A 36 -4.516 -5.303 -8.731 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.196 -7.892 -8.272 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.087 -8.853 -9.514 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -6.887 -8.354 -7.913 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.320 -8.573 -7.099 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.978 -6.936 -7.338 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -6.985 -7.448 -10.208 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.079 -5.993 -9.729 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.489 -7.009 -11.067 1.00 0.00 H new ATOM 503 N TRP A 37 -2.582 -8.344 -10.748 1.00 0.00 N ATOM 504 CA TRP A 37 -1.900 -8.429 -12.035 1.00 0.00 C ATOM 505 C TRP A 37 -2.176 -9.768 -12.709 1.00 0.00 C ATOM 506 O TRP A 37 -2.875 -10.620 -12.159 1.00 0.00 O ATOM 507 CB TRP A 37 -0.394 -8.237 -11.851 1.00 0.00 C ATOM 508 CG TRP A 37 -0.029 -6.889 -11.307 1.00 0.00 C ATOM 509 CD1 TRP A 37 0.005 -6.518 -9.993 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.351 -5.734 -12.062 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.383 -5.201 -9.886 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.602 -4.698 -11.141 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.505 -5.474 -13.426 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.997 -3.425 -11.542 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.897 -4.209 -13.823 1.00 0.00 C ATOM 516 CH2 TRP A 37 1.141 -3.198 -12.884 1.00 0.00 C ATOM 0 H TRP A 37 -2.634 -9.226 -10.239 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.284 -7.635 -12.675 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.016 -9.007 -11.178 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.103 -8.380 -12.810 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.231 -7.164 -9.161 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.484 -4.682 -9.014 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.321 -6.247 -14.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.183 -2.644 -10.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.017 -3.996 -14.875 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.449 -2.221 -13.226 1.00 0.00 H new ATOM 527 N HIS A 38 -1.622 -9.950 -13.904 1.00 0.00 N ATOM 528 CA HIS A 38 -1.808 -11.187 -14.654 1.00 0.00 C ATOM 529 C HIS A 38 -0.535 -12.028 -14.639 1.00 0.00 C ATOM 530 O HIS A 38 0.580 -11.511 -14.715 1.00 0.00 O ATOM 531 CB HIS A 38 -2.214 -10.879 -16.095 1.00 0.00 C ATOM 532 CG HIS A 38 -3.696 -10.846 -16.307 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.313 -9.966 -17.170 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.685 -11.592 -15.762 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.618 -10.171 -17.146 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.870 -11.153 -16.299 1.00 0.00 N ATOM 0 H HIS A 38 -1.040 -9.256 -14.374 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.604 -11.757 -14.175 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.793 -9.916 -16.384 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.778 -11.629 -16.755 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.565 -12.385 -15.039 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.354 -9.628 -17.721 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.794 -11.525 -16.080 1.00 0.00 H new ATOM 544 N PRO A 39 -0.702 -13.355 -14.538 1.00 0.00 N ATOM 545 CA PRO A 39 0.422 -14.295 -14.511 1.00 0.00 C ATOM 546 C PRO A 39 1.132 -14.388 -15.857 1.00 0.00 C ATOM 547 O PRO A 39 1.957 -15.275 -16.073 1.00 0.00 O ATOM 548 CB PRO A 39 -0.240 -15.630 -14.162 1.00 0.00 C ATOM 549 CG PRO A 39 -1.647 -15.489 -14.630 1.00 0.00 C ATOM 550 CD PRO A 39 -2.002 -14.040 -14.443 1.00 0.00 C ATOM 0 HA PRO A 39 1.193 -13.988 -13.804 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.261 -16.462 -14.658 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.197 -15.825 -13.090 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.742 -15.782 -15.676 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.315 -16.132 -14.057 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.695 -13.694 -15.210 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.479 -13.864 -13.479 1.00 0.00 H new ATOM 558 N GLU A 40 0.806 -13.467 -16.758 1.00 0.00 N ATOM 559 CA GLU A 40 1.414 -13.447 -18.083 1.00 0.00 C ATOM 560 C GLU A 40 1.943 -12.055 -18.418 1.00 0.00 C ATOM 561 O GLU A 40 2.942 -11.912 -19.124 1.00 0.00 O ATOM 562 CB GLU A 40 0.399 -13.887 -19.141 1.00 0.00 C ATOM 563 CG GLU A 40 -0.415 -15.103 -18.734 1.00 0.00 C ATOM 564 CD GLU A 40 -0.881 -15.918 -19.925 1.00 0.00 C ATOM 565 OE1 GLU A 40 -0.075 -16.712 -20.452 1.00 0.00 O ATOM 566 OE2 GLU A 40 -2.052 -15.761 -20.329 1.00 0.00 O ATOM 0 H GLU A 40 0.125 -12.726 -16.595 1.00 0.00 H new ATOM 0 HA GLU A 40 2.252 -14.145 -18.081 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.279 -13.059 -19.348 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.926 -14.107 -20.069 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.185 -15.734 -18.079 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.282 -14.779 -18.158 1.00 0.00 H new ATOM 573 N CYS A 41 1.267 -11.032 -17.907 1.00 0.00 N ATOM 574 CA CYS A 41 1.666 -9.652 -18.152 1.00 0.00 C ATOM 575 C CYS A 41 2.702 -9.196 -17.128 1.00 0.00 C ATOM 576 O CYS A 41 3.721 -8.602 -17.482 1.00 0.00 O ATOM 577 CB CYS A 41 0.446 -8.730 -18.105 1.00 0.00 C ATOM 578 SG CYS A 41 -1.065 -9.459 -18.815 1.00 0.00 S ATOM 0 H CYS A 41 0.439 -11.133 -17.320 1.00 0.00 H new ATOM 0 HA CYS A 41 2.114 -9.600 -19.144 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.251 -8.455 -17.068 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.679 -7.810 -18.640 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.655 -8.583 -19.573 1.00 0.00 H new ATOM 583 N PHE A 42 2.434 -9.478 -15.858 1.00 0.00 N ATOM 584 CA PHE A 42 3.341 -9.097 -14.782 1.00 0.00 C ATOM 585 C PHE A 42 4.785 -9.438 -15.141 1.00 0.00 C ATOM 586 O PHE A 42 5.254 -10.547 -14.886 1.00 0.00 O ATOM 587 CB PHE A 42 2.948 -9.800 -13.481 1.00 0.00 C ATOM 588 CG PHE A 42 3.444 -9.100 -12.248 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.183 -7.754 -12.047 1.00 0.00 C ATOM 590 CD2 PHE A 42 4.171 -9.788 -11.290 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.639 -7.108 -10.913 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.629 -9.147 -10.154 1.00 0.00 C ATOM 593 CZ PHE A 42 4.361 -7.805 -9.965 1.00 0.00 C ATOM 0 H PHE A 42 1.596 -9.969 -15.548 1.00 0.00 H new ATOM 0 HA PHE A 42 3.265 -8.019 -14.642 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.862 -9.877 -13.433 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.340 -10.817 -13.494 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.617 -7.204 -12.784 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.382 -10.837 -11.432 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.430 -6.058 -10.769 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.196 -9.695 -9.415 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.716 -7.302 -9.077 1.00 0.00 H new ATOM 603 N VAL A 43 5.483 -8.476 -15.737 1.00 0.00 N ATOM 604 CA VAL A 43 6.873 -8.673 -16.132 1.00 0.00 C ATOM 605 C VAL A 43 7.629 -7.350 -16.158 1.00 0.00 C ATOM 606 O VAL A 43 7.027 -6.279 -16.234 1.00 0.00 O ATOM 607 CB VAL A 43 6.974 -9.338 -17.517 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.265 -10.684 -17.518 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.399 -8.423 -18.589 1.00 0.00 C ATOM 0 H VAL A 43 5.109 -7.553 -15.957 1.00 0.00 H new ATOM 0 HA VAL A 43 7.324 -9.331 -15.389 1.00 0.00 H new ATOM 0 HB VAL A 43 8.027 -9.510 -17.742 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.348 -11.138 -18.506 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.726 -11.338 -16.778 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.213 -10.541 -17.271 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.478 -8.908 -19.562 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.351 -8.219 -18.369 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.956 -7.486 -18.604 1.00 0.00 H new ATOM 619 N CYS A 44 8.954 -7.431 -16.096 1.00 0.00 N ATOM 620 CA CYS A 44 9.795 -6.240 -16.113 1.00 0.00 C ATOM 621 C CYS A 44 9.368 -5.288 -17.226 1.00 0.00 C ATOM 622 O CYS A 44 8.620 -5.666 -18.127 1.00 0.00 O ATOM 623 CB CYS A 44 11.263 -6.630 -16.296 1.00 0.00 C ATOM 624 SG CYS A 44 12.428 -5.239 -16.132 1.00 0.00 S ATOM 0 H CYS A 44 9.469 -8.309 -16.034 1.00 0.00 H new ATOM 0 HA CYS A 44 9.678 -5.729 -15.157 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.519 -7.393 -15.561 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.388 -7.081 -17.281 1.00 0.00 H new ATOM 0 HG CYS A 44 13.544 -5.666 -15.619 1.00 0.00 H new ATOM 629 N GLY A 45 9.848 -4.050 -17.155 1.00 0.00 N ATOM 630 CA GLY A 45 9.506 -3.063 -18.162 1.00 0.00 C ATOM 631 C GLY A 45 10.570 -2.934 -19.233 1.00 0.00 C ATOM 632 O GLY A 45 10.264 -2.646 -20.391 1.00 0.00 O ATOM 0 H GLY A 45 10.468 -3.713 -16.418 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.559 -3.336 -18.627 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.359 -2.095 -17.682 1.00 0.00 H new ATOM 636 N ASP A 46 11.824 -3.145 -18.848 1.00 0.00 N ATOM 637 CA ASP A 46 12.938 -3.050 -19.784 1.00 0.00 C ATOM 638 C ASP A 46 13.183 -4.387 -20.475 1.00 0.00 C ATOM 639 O ASP A 46 12.984 -4.519 -21.684 1.00 0.00 O ATOM 640 CB ASP A 46 14.206 -2.598 -19.056 1.00 0.00 C ATOM 641 CG ASP A 46 14.355 -1.090 -19.036 1.00 0.00 C ATOM 642 OD1 ASP A 46 14.185 -0.462 -20.101 1.00 0.00 O ATOM 643 OD2 ASP A 46 14.644 -0.537 -17.954 1.00 0.00 O ATOM 0 H ASP A 46 12.094 -3.383 -17.894 1.00 0.00 H new ATOM 0 HA ASP A 46 12.681 -2.311 -20.543 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.187 -2.972 -18.032 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.077 -3.040 -19.540 1.00 0.00 H new ATOM 648 N CYS A 47 13.615 -5.377 -19.702 1.00 0.00 N ATOM 649 CA CYS A 47 13.889 -6.704 -20.239 1.00 0.00 C ATOM 650 C CYS A 47 12.591 -7.465 -20.496 1.00 0.00 C ATOM 651 O CYS A 47 12.531 -8.337 -21.364 1.00 0.00 O ATOM 652 CB CYS A 47 14.774 -7.496 -19.274 1.00 0.00 C ATOM 653 SG CYS A 47 14.063 -7.699 -17.610 1.00 0.00 S ATOM 0 H CYS A 47 13.783 -5.285 -18.700 1.00 0.00 H new ATOM 0 HA CYS A 47 14.414 -6.583 -21.187 1.00 0.00 H new ATOM 0 HB2 CYS A 47 14.965 -8.482 -19.699 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.738 -6.994 -19.187 1.00 0.00 H new ATOM 0 HG CYS A 47 13.587 -6.561 -17.200 1.00 0.00 H new ATOM 658 N PHE A 48 11.554 -7.129 -19.736 1.00 0.00 N ATOM 659 CA PHE A 48 10.258 -7.781 -19.880 1.00 0.00 C ATOM 660 C PHE A 48 10.356 -9.267 -19.550 1.00 0.00 C ATOM 661 O PHE A 48 9.811 -10.111 -20.262 1.00 0.00 O ATOM 662 CB PHE A 48 9.726 -7.597 -21.303 1.00 0.00 C ATOM 663 CG PHE A 48 9.081 -6.260 -21.533 1.00 0.00 C ATOM 664 CD1 PHE A 48 7.901 -5.925 -20.889 1.00 0.00 C ATOM 665 CD2 PHE A 48 9.654 -5.339 -22.395 1.00 0.00 C ATOM 666 CE1 PHE A 48 7.305 -4.697 -21.100 1.00 0.00 C ATOM 667 CE2 PHE A 48 9.062 -4.108 -22.610 1.00 0.00 C ATOM 668 CZ PHE A 48 7.887 -3.786 -21.960 1.00 0.00 C ATOM 0 H PHE A 48 11.586 -6.409 -19.014 1.00 0.00 H new ATOM 0 HA PHE A 48 9.566 -7.316 -19.178 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.548 -7.721 -22.009 1.00 0.00 H new ATOM 0 HB3 PHE A 48 9.001 -8.383 -21.516 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.442 -6.632 -20.214 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.574 -5.585 -22.905 1.00 0.00 H new ATOM 0 HE1 PHE A 48 6.384 -4.449 -20.593 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.518 -3.399 -23.285 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.424 -2.824 -22.124 1.00 0.00 H new ATOM 678 N THR A 49 11.056 -9.581 -18.464 1.00 0.00 N ATOM 679 CA THR A 49 11.228 -10.965 -18.039 1.00 0.00 C ATOM 680 C THR A 49 10.155 -11.369 -17.035 1.00 0.00 C ATOM 681 O THR A 49 9.670 -10.542 -16.264 1.00 0.00 O ATOM 682 CB THR A 49 12.616 -11.190 -17.409 1.00 0.00 C ATOM 683 OG1 THR A 49 12.836 -12.589 -17.199 1.00 0.00 O ATOM 684 CG2 THR A 49 12.737 -10.448 -16.087 1.00 0.00 C ATOM 0 H THR A 49 11.513 -8.895 -17.863 1.00 0.00 H new ATOM 0 HA THR A 49 11.137 -11.584 -18.932 1.00 0.00 H new ATOM 0 HB THR A 49 13.370 -10.802 -18.094 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.721 -12.725 -16.800 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.725 -10.622 -15.661 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.597 -9.380 -16.255 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.976 -10.809 -15.396 1.00 0.00 H new ATOM 692 N SER A 50 9.789 -12.647 -17.050 1.00 0.00 N ATOM 693 CA SER A 50 8.770 -13.161 -16.142 1.00 0.00 C ATOM 694 C SER A 50 9.379 -13.520 -14.790 1.00 0.00 C ATOM 695 O SER A 50 10.488 -14.049 -14.716 1.00 0.00 O ATOM 696 CB SER A 50 8.088 -14.388 -16.750 1.00 0.00 C ATOM 697 OG SER A 50 7.103 -14.910 -15.874 1.00 0.00 O ATOM 0 H SER A 50 10.183 -13.345 -17.681 1.00 0.00 H new ATOM 0 HA SER A 50 8.026 -12.379 -15.989 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.628 -14.119 -17.701 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.833 -15.154 -16.962 1.00 0.00 H new ATOM 0 HG SER A 50 6.680 -15.692 -16.286 1.00 0.00 H new ATOM 786 N PHE A 57 10.676 -6.326 -7.699 1.00 0.00 N ATOM 787 CA PHE A 57 10.952 -5.043 -7.064 1.00 0.00 C ATOM 788 C PHE A 57 10.144 -3.927 -7.720 1.00 0.00 C ATOM 789 O PHE A 57 10.191 -3.746 -8.936 1.00 0.00 O ATOM 790 CB PHE A 57 12.446 -4.721 -7.144 1.00 0.00 C ATOM 791 CG PHE A 57 13.313 -5.719 -6.431 1.00 0.00 C ATOM 792 CD1 PHE A 57 13.566 -5.592 -5.075 1.00 0.00 C ATOM 793 CD2 PHE A 57 13.875 -6.783 -7.117 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.363 -6.509 -4.415 1.00 0.00 C ATOM 795 CE2 PHE A 57 14.673 -7.703 -6.463 1.00 0.00 C ATOM 796 CZ PHE A 57 14.918 -7.565 -5.111 1.00 0.00 C ATOM 0 HA PHE A 57 10.658 -5.113 -6.017 1.00 0.00 H new ATOM 0 HB2 PHE A 57 12.744 -4.675 -8.191 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.620 -3.732 -6.720 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.136 -4.767 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 57 13.688 -6.895 -8.175 1.00 0.00 H new ATOM 0 HE1 PHE A 57 14.551 -6.400 -3.357 1.00 0.00 H new ATOM 0 HE2 PHE A 57 15.104 -8.529 -7.009 1.00 0.00 H new ATOM 0 HZ PHE A 57 15.543 -8.282 -4.599 1.00 0.00 H new ATOM 806 N GLU A 58 9.404 -3.182 -6.905 1.00 0.00 N ATOM 807 CA GLU A 58 8.585 -2.085 -7.406 1.00 0.00 C ATOM 808 C GLU A 58 9.412 -0.811 -7.551 1.00 0.00 C ATOM 809 O GLU A 58 10.151 -0.430 -6.642 1.00 0.00 O ATOM 810 CB GLU A 58 7.401 -1.834 -6.469 1.00 0.00 C ATOM 811 CG GLU A 58 6.551 -0.640 -6.870 1.00 0.00 C ATOM 812 CD GLU A 58 7.027 0.654 -6.239 1.00 0.00 C ATOM 813 OE1 GLU A 58 8.206 0.718 -5.833 1.00 0.00 O ATOM 814 OE2 GLU A 58 6.219 1.603 -6.151 1.00 0.00 O ATOM 0 H GLU A 58 9.355 -3.318 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 58 8.208 -2.366 -8.389 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.773 -2.725 -6.444 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.775 -1.679 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.565 -0.537 -7.955 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.516 -0.822 -6.580 1.00 0.00 H new ATOM 821 N LEU A 59 9.282 -0.156 -8.700 1.00 0.00 N ATOM 822 CA LEU A 59 10.017 1.076 -8.966 1.00 0.00 C ATOM 823 C LEU A 59 9.154 2.069 -9.737 1.00 0.00 C ATOM 824 O LEU A 59 8.914 1.900 -10.933 1.00 0.00 O ATOM 825 CB LEU A 59 11.293 0.771 -9.754 1.00 0.00 C ATOM 826 CG LEU A 59 12.436 1.774 -9.592 1.00 0.00 C ATOM 827 CD1 LEU A 59 13.314 1.396 -8.409 1.00 0.00 C ATOM 828 CD2 LEU A 59 13.262 1.850 -10.868 1.00 0.00 C ATOM 0 H LEU A 59 8.675 -0.457 -9.462 1.00 0.00 H new ATOM 0 HA LEU A 59 10.286 1.524 -8.009 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.654 -0.213 -9.455 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.037 0.709 -10.812 1.00 0.00 H new ATOM 0 HG LEU A 59 12.007 2.758 -9.400 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.122 2.121 -8.309 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.715 1.392 -7.498 1.00 0.00 H new ATOM 0 HD13 LEU A 59 13.735 0.404 -8.571 1.00 0.00 H new ATOM 0 HD21 LEU A 59 14.071 2.568 -10.735 1.00 0.00 H new ATOM 0 HD22 LEU A 59 13.681 0.868 -11.089 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.626 2.168 -11.694 1.00 0.00 H new ATOM 840 N ASP A 60 8.694 3.106 -9.046 1.00 0.00 N ATOM 841 CA ASP A 60 7.860 4.129 -9.666 1.00 0.00 C ATOM 842 C ASP A 60 6.575 3.521 -10.220 1.00 0.00 C ATOM 843 O ASP A 60 6.135 3.865 -11.316 1.00 0.00 O ATOM 844 CB ASP A 60 8.629 4.833 -10.786 1.00 0.00 C ATOM 845 CG ASP A 60 7.880 6.031 -11.337 1.00 0.00 C ATOM 846 OD1 ASP A 60 7.740 7.032 -10.603 1.00 0.00 O ATOM 847 OD2 ASP A 60 7.436 5.968 -12.502 1.00 0.00 O ATOM 0 H ASP A 60 8.885 3.260 -8.056 1.00 0.00 H new ATOM 0 HA ASP A 60 7.595 4.859 -8.901 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.599 5.156 -10.409 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.820 4.125 -11.592 1.00 0.00 H new ATOM 852 N GLY A 61 5.977 2.614 -9.453 1.00 0.00 N ATOM 853 CA GLY A 61 4.749 1.971 -9.883 1.00 0.00 C ATOM 854 C GLY A 61 4.928 1.176 -11.161 1.00 0.00 C ATOM 855 O GLY A 61 4.040 1.148 -12.013 1.00 0.00 O ATOM 0 H GLY A 61 6.321 2.313 -8.541 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.393 1.309 -9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.980 2.728 -10.034 1.00 0.00 H new ATOM 859 N ARG A 62 6.081 0.528 -11.297 1.00 0.00 N ATOM 860 CA ARG A 62 6.375 -0.269 -12.482 1.00 0.00 C ATOM 861 C ARG A 62 7.197 -1.501 -12.117 1.00 0.00 C ATOM 862 O ARG A 62 8.231 -1.414 -11.454 1.00 0.00 O ATOM 863 CB ARG A 62 7.127 0.572 -13.515 1.00 0.00 C ATOM 864 CG ARG A 62 6.214 1.365 -14.436 1.00 0.00 C ATOM 865 CD ARG A 62 5.652 0.493 -15.548 1.00 0.00 C ATOM 866 NE ARG A 62 4.594 1.170 -16.293 1.00 0.00 N ATOM 867 CZ ARG A 62 3.837 0.570 -17.205 1.00 0.00 C ATOM 868 NH1 ARG A 62 4.021 -0.713 -17.483 1.00 0.00 N ATOM 869 NH2 ARG A 62 2.894 1.254 -17.840 1.00 0.00 N ATOM 0 H ARG A 62 6.827 0.540 -10.601 1.00 0.00 H new ATOM 0 HA ARG A 62 5.429 -0.599 -12.912 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.792 1.261 -12.995 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.755 -0.084 -14.117 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.395 1.793 -13.858 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.767 2.198 -14.870 1.00 0.00 H new ATOM 0 HD2 ARG A 62 6.455 0.214 -16.231 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.261 -0.431 -15.122 1.00 0.00 H new ATOM 0 HE ARG A 62 4.427 2.158 -16.103 1.00 0.00 H new ATOM 0 HH11 ARG A 62 4.745 -1.242 -16.996 1.00 0.00 H new ATOM 0 HH12 ARG A 62 3.439 -1.172 -18.184 1.00 0.00 H new ATOM 0 HH21 ARG A 62 2.750 2.241 -17.628 1.00 0.00 H new ATOM 0 HH22 ARG A 62 2.313 0.793 -18.540 1.00 0.00 H new ATOM 883 N PRO A 63 6.729 -2.678 -12.560 1.00 0.00 N ATOM 884 CA PRO A 63 7.405 -3.950 -12.292 1.00 0.00 C ATOM 885 C PRO A 63 8.722 -4.078 -13.051 1.00 0.00 C ATOM 886 O PRO A 63 8.766 -3.908 -14.270 1.00 0.00 O ATOM 887 CB PRO A 63 6.401 -4.996 -12.784 1.00 0.00 C ATOM 888 CG PRO A 63 5.588 -4.287 -13.811 1.00 0.00 C ATOM 889 CD PRO A 63 5.503 -2.856 -13.356 1.00 0.00 C ATOM 0 HA PRO A 63 7.671 -4.056 -11.240 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.908 -5.862 -13.209 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.777 -5.361 -11.968 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.054 -4.357 -14.794 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.595 -4.729 -13.896 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.468 -2.167 -14.200 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.608 -2.676 -12.761 1.00 0.00 H new ATOM 897 N PHE A 64 9.793 -4.378 -12.324 1.00 0.00 N ATOM 898 CA PHE A 64 11.111 -4.527 -12.929 1.00 0.00 C ATOM 899 C PHE A 64 11.843 -5.732 -12.346 1.00 0.00 C ATOM 900 O PHE A 64 11.378 -6.353 -11.389 1.00 0.00 O ATOM 901 CB PHE A 64 11.940 -3.260 -12.715 1.00 0.00 C ATOM 902 CG PHE A 64 11.464 -2.088 -13.527 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.755 -2.001 -14.879 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.727 -1.074 -12.937 1.00 0.00 C ATOM 905 CE1 PHE A 64 11.319 -0.925 -15.628 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.288 0.004 -13.682 1.00 0.00 C ATOM 907 CZ PHE A 64 10.585 0.079 -15.028 1.00 0.00 C ATOM 0 H PHE A 64 9.774 -4.523 -11.315 1.00 0.00 H new ATOM 0 HA PHE A 64 10.976 -4.688 -13.999 1.00 0.00 H new ATOM 0 HB2 PHE A 64 11.916 -2.994 -11.658 1.00 0.00 H new ATOM 0 HB3 PHE A 64 12.980 -3.469 -12.967 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.329 -2.783 -15.353 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.493 -1.127 -11.884 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.552 -0.869 -16.681 1.00 0.00 H new ATOM 0 HE2 PHE A 64 9.713 0.788 -13.211 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.244 0.922 -15.611 1.00 0.00 H new ATOM 917 N CYS A 65 12.992 -6.058 -12.929 1.00 0.00 N ATOM 918 CA CYS A 65 13.790 -7.188 -12.469 1.00 0.00 C ATOM 919 C CYS A 65 14.953 -6.716 -11.601 1.00 0.00 C ATOM 920 O CYS A 65 15.309 -5.538 -11.611 1.00 0.00 O ATOM 921 CB CYS A 65 14.321 -7.983 -13.663 1.00 0.00 C ATOM 922 SG CYS A 65 15.614 -7.122 -14.615 1.00 0.00 S ATOM 0 H CYS A 65 13.391 -5.555 -13.721 1.00 0.00 H new ATOM 0 HA CYS A 65 13.149 -7.832 -11.867 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.720 -8.932 -13.305 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.490 -8.217 -14.328 1.00 0.00 H new ATOM 0 HG CYS A 65 15.318 -7.158 -15.880 1.00 0.00 H new ATOM 927 N GLU A 66 15.540 -7.644 -10.852 1.00 0.00 N ATOM 928 CA GLU A 66 16.662 -7.322 -9.978 1.00 0.00 C ATOM 929 C GLU A 66 17.780 -6.635 -10.758 1.00 0.00 C ATOM 930 O GLU A 66 18.337 -5.630 -10.313 1.00 0.00 O ATOM 931 CB GLU A 66 17.197 -8.590 -9.309 1.00 0.00 C ATOM 932 CG GLU A 66 18.134 -8.315 -8.146 1.00 0.00 C ATOM 933 CD GLU A 66 18.428 -9.558 -7.327 1.00 0.00 C ATOM 934 OE1 GLU A 66 19.283 -10.361 -7.757 1.00 0.00 O ATOM 935 OE2 GLU A 66 17.804 -9.727 -6.259 1.00 0.00 O ATOM 0 H GLU A 66 15.258 -8.624 -10.833 1.00 0.00 H new ATOM 0 HA GLU A 66 16.305 -6.637 -9.209 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.356 -9.186 -8.954 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.721 -9.190 -10.053 1.00 0.00 H new ATOM 0 HG2 GLU A 66 19.070 -7.906 -8.527 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.693 -7.555 -7.501 1.00 0.00 H new ATOM 942 N LEU A 67 18.103 -7.184 -11.924 1.00 0.00 N ATOM 943 CA LEU A 67 19.155 -6.626 -12.767 1.00 0.00 C ATOM 944 C LEU A 67 18.957 -5.127 -12.964 1.00 0.00 C ATOM 945 O LEU A 67 19.719 -4.315 -12.439 1.00 0.00 O ATOM 946 CB LEU A 67 19.176 -7.332 -14.124 1.00 0.00 C ATOM 947 CG LEU A 67 20.248 -6.862 -15.108 1.00 0.00 C ATOM 948 CD1 LEU A 67 20.025 -5.406 -15.485 1.00 0.00 C ATOM 949 CD2 LEU A 67 21.637 -7.056 -14.517 1.00 0.00 C ATOM 0 H LEU A 67 17.652 -8.015 -12.307 1.00 0.00 H new ATOM 0 HA LEU A 67 20.110 -6.785 -12.267 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.311 -8.400 -13.953 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.200 -7.205 -14.593 1.00 0.00 H new ATOM 0 HG LEU A 67 20.173 -7.465 -16.013 1.00 0.00 H new ATOM 0 HD11 LEU A 67 20.797 -5.089 -16.186 1.00 0.00 H new ATOM 0 HD12 LEU A 67 19.046 -5.297 -15.951 1.00 0.00 H new ATOM 0 HD13 LEU A 67 20.072 -4.787 -14.589 1.00 0.00 H new ATOM 0 HD21 LEU A 67 22.387 -6.716 -15.231 1.00 0.00 H new ATOM 0 HD22 LEU A 67 21.725 -6.479 -13.596 1.00 0.00 H new ATOM 0 HD23 LEU A 67 21.796 -8.112 -14.299 1.00 0.00 H new ATOM 961 N HIS A 68 17.926 -4.766 -13.723 1.00 0.00 N ATOM 962 CA HIS A 68 17.626 -3.363 -13.987 1.00 0.00 C ATOM 963 C HIS A 68 17.291 -2.627 -12.693 1.00 0.00 C ATOM 964 O HIS A 68 17.905 -1.609 -12.370 1.00 0.00 O ATOM 965 CB HIS A 68 16.461 -3.246 -14.970 1.00 0.00 C ATOM 966 CG HIS A 68 16.847 -3.517 -16.391 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.064 -4.251 -17.257 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.941 -3.147 -17.098 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.659 -4.322 -18.434 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.800 -3.659 -18.364 1.00 0.00 N ATOM 0 H HIS A 68 17.285 -5.425 -14.165 1.00 0.00 H new ATOM 0 HA HIS A 68 18.511 -2.904 -14.427 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.677 -3.944 -14.676 1.00 0.00 H new ATOM 0 HB3 HIS A 68 16.038 -2.244 -14.902 1.00 0.00 H new ATOM 0 HD2 HIS A 68 18.770 -2.559 -16.734 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.278 -4.834 -19.305 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.468 -3.546 -19.127 1.00 0.00 H new ATOM 978 N TYR A 69 16.315 -3.146 -11.958 1.00 0.00 N ATOM 979 CA TYR A 69 15.897 -2.536 -10.701 1.00 0.00 C ATOM 980 C TYR A 69 17.081 -1.888 -9.990 1.00 0.00 C ATOM 981 O TYR A 69 17.012 -0.732 -9.571 1.00 0.00 O ATOM 982 CB TYR A 69 15.251 -3.582 -9.792 1.00 0.00 C ATOM 983 CG TYR A 69 15.050 -3.108 -8.370 1.00 0.00 C ATOM 984 CD1 TYR A 69 14.077 -2.164 -8.064 1.00 0.00 C ATOM 985 CD2 TYR A 69 15.832 -3.602 -7.334 1.00 0.00 C ATOM 986 CE1 TYR A 69 13.890 -1.727 -6.767 1.00 0.00 C ATOM 987 CE2 TYR A 69 15.651 -3.172 -6.034 1.00 0.00 C ATOM 988 CZ TYR A 69 14.679 -2.234 -5.755 1.00 0.00 C ATOM 989 OH TYR A 69 14.497 -1.802 -4.462 1.00 0.00 O ATOM 0 H TYR A 69 15.798 -3.988 -12.210 1.00 0.00 H new ATOM 0 HA TYR A 69 15.165 -1.761 -10.928 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.286 -3.868 -10.210 1.00 0.00 H new ATOM 0 HB3 TYR A 69 15.873 -4.477 -9.783 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.457 -1.765 -8.853 1.00 0.00 H new ATOM 0 HD2 TYR A 69 16.595 -4.335 -7.549 1.00 0.00 H new ATOM 0 HE1 TYR A 69 13.130 -0.992 -6.546 1.00 0.00 H new ATOM 0 HE2 TYR A 69 16.267 -3.568 -5.240 1.00 0.00 H new ATOM 0 HH TYR A 69 15.133 -2.258 -3.872 1.00 0.00 H new ATOM 999 N HIS A 70 18.167 -2.642 -9.857 1.00 0.00 N ATOM 1000 CA HIS A 70 19.369 -2.142 -9.198 1.00 0.00 C ATOM 1001 C HIS A 70 19.968 -0.973 -9.973 1.00 0.00 C ATOM 1002 O HIS A 70 20.219 0.094 -9.412 1.00 0.00 O ATOM 1003 CB HIS A 70 20.402 -3.260 -9.059 1.00 0.00 C ATOM 1004 CG HIS A 70 20.168 -4.149 -7.876 1.00 0.00 C ATOM 1005 ND1 HIS A 70 19.983 -3.666 -6.597 1.00 0.00 N ATOM 1006 CD2 HIS A 70 20.088 -5.497 -7.783 1.00 0.00 C ATOM 1007 CE1 HIS A 70 19.801 -4.679 -5.769 1.00 0.00 C ATOM 1008 NE2 HIS A 70 19.860 -5.801 -6.464 1.00 0.00 N ATOM 0 H HIS A 70 18.240 -3.601 -10.196 1.00 0.00 H new ATOM 0 HA HIS A 70 19.089 -1.790 -8.205 1.00 0.00 H new ATOM 0 HB2 HIS A 70 20.394 -3.866 -9.965 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.395 -2.818 -8.980 1.00 0.00 H new ATOM 0 HD2 HIS A 70 20.185 -6.202 -8.595 1.00 0.00 H new ATOM 0 HE1 HIS A 70 19.633 -4.603 -4.705 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.753 -6.741 -6.082 1.00 0.00 H new