USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 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 18 CYS SG : rot 157:sc= -0.709! USER MOD Set 1.2: A 21 CYS SG : rot -56:sc= -1.05 USER MOD Set 1.3: A 23 ASN : amide:sc= -2.2! C(o=-5!,f=-11!) USER MOD Set 1.4: A 46 CYS SG : rot 42:sc= -1.09 USER MOD Set 1.5: A 47 THR OG1 : rot 68:sc= 0.758 USER MOD Set 1.6: A 48 LYS NZ :NH3+ -135:sc= 0.766 (180deg=-0.0295) USER MOD Set 1.7: A 49 CYS SG : rot -56:sc= 0.224 USER MOD Set 1.8: A 51 HIS : no HD1:sc= -1.68 K(o=-5,f=-5.8) USER MOD Single : A 13 THR OG1 : rot -47:sc= 0.139 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.561 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -153:sc= -3.49! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.428 7.288 -4.146 1.00 0.00 N ATOM 188 CA THR A 13 -8.326 7.774 -3.270 1.00 0.00 C ATOM 189 C THR A 13 -8.724 7.671 -1.797 1.00 0.00 C ATOM 190 O THR A 13 -9.885 7.539 -1.462 1.00 0.00 O ATOM 191 CB THR A 13 -8.117 9.238 -3.662 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.306 9.971 -3.400 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.775 9.327 -5.149 1.00 0.00 C ATOM 0 HA THR A 13 -7.419 7.182 -3.395 1.00 0.00 H new ATOM 0 HB THR A 13 -7.297 9.657 -3.079 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.078 9.479 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.627 10.371 -5.426 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.862 8.766 -5.347 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.592 8.908 -5.736 1.00 0.00 H new ATOM 201 N THR A 14 -7.765 7.739 -0.916 1.00 0.00 N ATOM 202 CA THR A 14 -8.074 7.656 0.539 1.00 0.00 C ATOM 203 C THR A 14 -7.398 8.814 1.275 1.00 0.00 C ATOM 204 O THR A 14 -6.490 9.439 0.765 1.00 0.00 O ATOM 205 CB THR A 14 -7.491 6.318 0.996 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.809 6.109 2.365 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.972 6.335 0.817 1.00 0.00 C ATOM 0 H THR A 14 -6.776 7.849 -1.142 1.00 0.00 H new ATOM 0 HA THR A 14 -9.143 7.720 0.743 1.00 0.00 H new ATOM 0 HB THR A 14 -7.915 5.511 0.398 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.438 5.251 2.660 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.557 5.381 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.731 6.496 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.544 7.140 1.414 1.00 0.00 H new ATOM 215 N LYS A 15 -7.830 9.107 2.468 1.00 0.00 N ATOM 216 CA LYS A 15 -7.205 10.229 3.222 1.00 0.00 C ATOM 217 C LYS A 15 -5.951 9.745 3.951 1.00 0.00 C ATOM 218 O LYS A 15 -6.014 8.940 4.859 1.00 0.00 O ATOM 219 CB LYS A 15 -8.269 10.683 4.220 1.00 0.00 C ATOM 220 CG LYS A 15 -9.210 11.684 3.549 1.00 0.00 C ATOM 221 CD LYS A 15 -9.807 11.060 2.284 1.00 0.00 C ATOM 222 CE LYS A 15 -10.738 12.069 1.608 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.391 11.310 0.506 1.00 0.00 N ATOM 0 H LYS A 15 -8.585 8.622 2.953 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.894 11.042 2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.834 9.823 4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.795 11.140 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.006 11.968 4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.668 12.595 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.011 10.768 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.358 10.154 2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.475 12.458 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.182 12.924 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.046 11.935 -0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.665 10.957 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.919 10.507 0.903 1.00 0.00 H new ATOM 237 N ILE A 16 -4.816 10.239 3.556 1.00 0.00 N ATOM 238 CA ILE A 16 -3.542 9.832 4.210 1.00 0.00 C ATOM 239 C ILE A 16 -2.490 10.910 3.948 1.00 0.00 C ATOM 240 O ILE A 16 -2.735 11.850 3.222 1.00 0.00 O ATOM 241 CB ILE A 16 -3.155 8.507 3.546 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.103 7.795 4.403 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.580 8.772 2.153 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.233 6.281 4.223 1.00 0.00 C ATOM 0 H ILE A 16 -4.713 10.915 2.799 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.630 9.715 5.290 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.041 7.879 3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.104 8.121 4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.235 8.059 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.307 7.826 1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.328 9.276 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.695 9.403 2.239 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.484 5.776 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.228 5.962 4.533 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.080 6.025 3.175 1.00 0.00 H new ATOM 256 N THR A 17 -1.331 10.805 4.528 1.00 0.00 N ATOM 257 CA THR A 17 -0.311 11.862 4.283 1.00 0.00 C ATOM 258 C THR A 17 0.820 11.344 3.399 1.00 0.00 C ATOM 259 O THR A 17 0.899 10.172 3.085 1.00 0.00 O ATOM 260 CB THR A 17 0.214 12.253 5.660 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.623 11.700 6.667 1.00 0.00 O ATOM 262 CG2 THR A 17 0.211 13.776 5.765 1.00 0.00 C ATOM 0 H THR A 17 -1.047 10.049 5.150 1.00 0.00 H new ATOM 0 HA THR A 17 -0.742 12.715 3.758 1.00 0.00 H new ATOM 0 HB THR A 17 1.226 11.872 5.796 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.282 11.952 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.584 14.074 6.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.852 14.195 4.990 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.805 14.148 5.635 1.00 0.00 H new ATOM 270 N CYS A 18 1.687 12.222 2.979 1.00 0.00 N ATOM 271 CA CYS A 18 2.810 11.808 2.094 1.00 0.00 C ATOM 272 C CYS A 18 4.163 12.223 2.693 1.00 0.00 C ATOM 273 O CYS A 18 4.429 13.399 2.844 1.00 0.00 O ATOM 274 CB CYS A 18 2.553 12.571 0.804 1.00 0.00 C ATOM 275 SG CYS A 18 3.867 12.222 -0.387 1.00 0.00 S ATOM 0 H CYS A 18 1.665 13.215 3.212 1.00 0.00 H new ATOM 0 HA CYS A 18 2.854 10.728 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.587 12.285 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.508 13.641 1.007 1.00 0.00 H new ATOM 0 HG CYS A 18 3.432 12.447 -1.591 1.00 0.00 H new ATOM 280 N PRO A 19 4.984 11.249 3.011 1.00 0.00 N ATOM 281 CA PRO A 19 6.322 11.534 3.588 1.00 0.00 C ATOM 282 C PRO A 19 7.232 12.211 2.553 1.00 0.00 C ATOM 283 O PRO A 19 8.354 12.570 2.847 1.00 0.00 O ATOM 284 CB PRO A 19 6.845 10.134 3.923 1.00 0.00 C ATOM 285 CG PRO A 19 5.784 9.096 3.512 1.00 0.00 C ATOM 286 CD PRO A 19 4.624 9.825 2.825 1.00 0.00 C ATOM 0 HA PRO A 19 6.289 12.208 4.444 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.781 9.945 3.397 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.057 10.055 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.219 8.358 2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.425 8.555 4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.547 9.561 1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.665 9.586 3.285 1.00 0.00 H new ATOM 294 N LYS A 20 6.766 12.376 1.343 1.00 0.00 N ATOM 295 CA LYS A 20 7.617 13.014 0.296 1.00 0.00 C ATOM 296 C LYS A 20 7.346 14.519 0.212 1.00 0.00 C ATOM 297 O LYS A 20 8.188 15.328 0.547 1.00 0.00 O ATOM 298 CB LYS A 20 7.213 12.328 -1.009 1.00 0.00 C ATOM 299 CG LYS A 20 8.345 11.411 -1.478 1.00 0.00 C ATOM 300 CD LYS A 20 9.267 12.180 -2.426 1.00 0.00 C ATOM 301 CE LYS A 20 8.917 11.831 -3.874 1.00 0.00 C ATOM 302 NZ LYS A 20 9.970 10.867 -4.301 1.00 0.00 N ATOM 0 H LYS A 20 5.835 12.097 1.035 1.00 0.00 H new ATOM 0 HA LYS A 20 8.679 12.902 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.301 11.750 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.996 13.075 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.910 11.046 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.933 10.537 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.160 13.253 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.308 11.929 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.924 11.388 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.915 12.720 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.799 10.580 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.904 11.319 -4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.943 10.029 -3.686 1.00 0.00 H new ATOM 316 N CYS A 21 6.185 14.903 -0.242 1.00 0.00 N ATOM 317 CA CYS A 21 5.879 16.360 -0.355 1.00 0.00 C ATOM 318 C CYS A 21 5.077 16.839 0.861 1.00 0.00 C ATOM 319 O CYS A 21 5.134 17.994 1.233 1.00 0.00 O ATOM 320 CB CYS A 21 5.069 16.501 -1.647 1.00 0.00 C ATOM 321 SG CYS A 21 3.422 15.789 -1.427 1.00 0.00 S ATOM 0 H CYS A 21 5.437 14.276 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 21 6.782 16.969 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.986 17.553 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.585 15.999 -2.466 1.00 0.00 H new ATOM 0 HG CYS A 21 3.532 14.551 -1.045 1.00 0.00 H new ATOM 326 N GLY A 22 4.343 15.963 1.492 1.00 0.00 N ATOM 327 CA GLY A 22 3.558 16.378 2.691 1.00 0.00 C ATOM 328 C GLY A 22 2.086 16.571 2.321 1.00 0.00 C ATOM 329 O GLY A 22 1.354 17.266 2.999 1.00 0.00 O ATOM 0 H GLY A 22 4.253 14.981 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.648 15.623 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.963 17.305 3.096 1.00 0.00 H new ATOM 333 N ASN A 23 1.638 15.961 1.258 1.00 0.00 N ATOM 334 CA ASN A 23 0.209 16.113 0.862 1.00 0.00 C ATOM 335 C ASN A 23 -0.693 15.506 1.939 1.00 0.00 C ATOM 336 O ASN A 23 -0.223 14.927 2.899 1.00 0.00 O ATOM 337 CB ASN A 23 0.069 15.346 -0.454 1.00 0.00 C ATOM 338 CG ASN A 23 -1.285 15.671 -1.089 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.690 16.815 -1.130 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.005 14.706 -1.590 1.00 0.00 N ATOM 0 H ASN A 23 2.198 15.365 0.648 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.081 17.157 0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.877 15.617 -1.134 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.151 14.274 -0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.908 14.912 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.665 13.745 -1.556 1.00 0.00 H new ATOM 347 N ASP A 24 -1.981 15.637 1.794 1.00 0.00 N ATOM 348 CA ASP A 24 -2.903 15.070 2.819 1.00 0.00 C ATOM 349 C ASP A 24 -3.762 13.954 2.217 1.00 0.00 C ATOM 350 O ASP A 24 -4.722 13.507 2.815 1.00 0.00 O ATOM 351 CB ASP A 24 -3.777 16.248 3.254 1.00 0.00 C ATOM 352 CG ASP A 24 -4.352 15.970 4.644 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.553 14.810 4.961 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.583 16.925 5.369 1.00 0.00 O ATOM 0 H ASP A 24 -2.435 16.110 1.013 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.363 14.627 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.188 17.165 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.585 16.399 2.538 1.00 0.00 H new ATOM 359 N THR A 25 -3.427 13.487 1.045 1.00 0.00 N ATOM 360 CA THR A 25 -4.242 12.394 0.437 1.00 0.00 C ATOM 361 C THR A 25 -3.401 11.535 -0.508 1.00 0.00 C ATOM 362 O THR A 25 -2.329 11.915 -0.935 1.00 0.00 O ATOM 363 CB THR A 25 -5.347 13.094 -0.346 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.907 14.135 0.442 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.430 12.078 -0.708 1.00 0.00 C ATOM 0 H THR A 25 -2.636 13.809 0.488 1.00 0.00 H new ATOM 0 HA THR A 25 -4.635 11.727 1.204 1.00 0.00 H new ATOM 0 HB THR A 25 -4.932 13.523 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.616 14.584 -0.065 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.222 12.575 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.996 11.286 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.845 11.648 0.204 1.00 0.00 H new ATOM 373 N ALA A 26 -3.895 10.373 -0.834 1.00 0.00 N ATOM 374 CA ALA A 26 -3.149 9.462 -1.754 1.00 0.00 C ATOM 375 C ALA A 26 -4.088 8.389 -2.324 1.00 0.00 C ATOM 376 O ALA A 26 -5.102 8.072 -1.733 1.00 0.00 O ATOM 377 CB ALA A 26 -2.084 8.814 -0.869 1.00 0.00 C ATOM 0 H ALA A 26 -4.789 10.011 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.721 9.992 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.485 8.125 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.439 9.587 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.567 8.267 -0.059 1.00 0.00 H new ATOM 383 N TYR A 27 -3.745 7.795 -3.439 1.00 0.00 N ATOM 384 CA TYR A 27 -4.613 6.712 -3.989 1.00 0.00 C ATOM 385 C TYR A 27 -4.322 5.448 -3.190 1.00 0.00 C ATOM 386 O TYR A 27 -3.413 5.427 -2.386 1.00 0.00 O ATOM 387 CB TYR A 27 -4.189 6.512 -5.449 1.00 0.00 C ATOM 388 CG TYR A 27 -4.333 7.798 -6.223 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.562 8.144 -6.799 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.228 8.640 -6.373 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.680 9.338 -7.523 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.344 9.829 -7.094 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.571 10.181 -7.670 1.00 0.00 C ATOM 394 OH TYR A 27 -4.687 11.355 -8.383 1.00 0.00 O ATOM 0 H TYR A 27 -2.912 8.010 -3.986 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.675 6.950 -3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.155 6.170 -5.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.800 5.734 -5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.416 7.493 -6.686 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.281 8.370 -5.929 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.626 9.608 -7.968 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.488 10.478 -7.208 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.825 11.822 -8.387 1.00 0.00 H new ATOM 404 N TRP A 28 -5.057 4.391 -3.378 1.00 0.00 N ATOM 405 CA TRP A 28 -4.743 3.177 -2.579 1.00 0.00 C ATOM 406 C TRP A 28 -5.316 1.907 -3.197 1.00 0.00 C ATOM 407 O TRP A 28 -6.429 1.872 -3.682 1.00 0.00 O ATOM 408 CB TRP A 28 -5.385 3.411 -1.219 1.00 0.00 C ATOM 409 CG TRP A 28 -6.871 3.351 -1.361 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.673 4.405 -1.632 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.742 2.189 -1.251 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.983 3.965 -1.692 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.076 2.605 -1.463 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.503 0.830 -0.988 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.138 1.701 -1.417 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.568 -0.084 -0.941 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.884 0.352 -1.155 1.00 0.00 C ATOM 0 H TRP A 28 -5.838 4.313 -4.029 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.664 3.031 -2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.045 2.658 -0.508 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.084 4.381 -0.824 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.345 5.424 -1.778 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.782 4.570 -1.882 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.493 0.486 -0.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.149 2.042 -1.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.373 -1.127 -0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.700 -0.354 -1.117 1.00 0.00 H new ATOM 428 N TRP A 29 -4.560 0.855 -3.129 1.00 0.00 N ATOM 429 CA TRP A 29 -5.024 -0.456 -3.648 1.00 0.00 C ATOM 430 C TRP A 29 -4.295 -1.556 -2.880 1.00 0.00 C ATOM 431 O TRP A 29 -3.445 -1.280 -2.056 1.00 0.00 O ATOM 432 CB TRP A 29 -4.665 -0.473 -5.133 1.00 0.00 C ATOM 433 CG TRP A 29 -3.198 -0.257 -5.310 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.296 -1.233 -5.554 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.450 0.993 -5.272 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.042 -0.663 -5.671 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.086 0.708 -5.505 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.820 2.334 -5.060 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.122 1.715 -5.528 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.854 3.350 -5.083 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.508 3.040 -5.316 1.00 0.00 C ATOM 0 H TRP A 29 -3.622 0.847 -2.728 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.095 -0.614 -3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.956 -1.426 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.221 0.304 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.518 -2.286 -5.643 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.189 -1.190 -5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.855 2.582 -4.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.915 1.472 -5.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.149 4.376 -4.920 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.232 3.827 -5.332 1.00 0.00 H new ATOM 452 N GLU A 30 -4.614 -2.791 -3.115 1.00 0.00 N ATOM 453 CA GLU A 30 -3.924 -3.871 -2.358 1.00 0.00 C ATOM 454 C GLU A 30 -3.018 -4.684 -3.290 1.00 0.00 C ATOM 455 O GLU A 30 -3.471 -5.279 -4.248 1.00 0.00 O ATOM 456 CB GLU A 30 -5.050 -4.743 -1.805 1.00 0.00 C ATOM 457 CG GLU A 30 -5.925 -5.242 -2.958 1.00 0.00 C ATOM 458 CD GLU A 30 -7.338 -4.667 -2.822 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.526 -3.798 -1.987 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.206 -5.105 -3.559 1.00 0.00 O ATOM 0 H GLU A 30 -5.314 -3.101 -3.789 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.285 -3.478 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.634 -5.589 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.652 -4.172 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.491 -4.943 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.963 -6.331 -2.953 1.00 0.00 H new ATOM 622 N ILE A 42 -1.128 -2.824 1.135 1.00 0.00 N ATOM 623 CA ILE A 42 -1.788 -1.735 0.357 1.00 0.00 C ATOM 624 C ILE A 42 -0.795 -0.613 0.047 1.00 0.00 C ATOM 625 O ILE A 42 -0.124 -0.107 0.924 1.00 0.00 O ATOM 626 CB ILE A 42 -2.900 -1.218 1.270 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.074 -2.197 1.243 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.374 0.159 0.789 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.004 -3.116 2.462 1.00 0.00 C ATOM 0 HA ILE A 42 -2.168 -2.092 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.517 -1.130 2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.017 -1.650 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.047 -2.788 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.166 0.521 1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.539 0.859 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.755 0.078 -0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.842 -3.813 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.068 -3.674 2.444 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.053 -2.518 3.372 1.00 0.00 H new ATOM 641 N PHE A 43 -0.717 -0.203 -1.187 1.00 0.00 N ATOM 642 CA PHE A 43 0.209 0.907 -1.539 1.00 0.00 C ATOM 643 C PHE A 43 -0.588 2.207 -1.641 1.00 0.00 C ATOM 644 O PHE A 43 -1.679 2.236 -2.179 1.00 0.00 O ATOM 645 CB PHE A 43 0.817 0.522 -2.887 1.00 0.00 C ATOM 646 CG PHE A 43 1.814 -0.592 -2.679 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.390 -1.826 -2.171 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.164 -0.389 -2.990 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.317 -2.858 -1.974 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.090 -1.421 -2.793 1.00 0.00 C ATOM 651 CZ PHE A 43 3.667 -2.655 -2.285 1.00 0.00 C ATOM 0 H PHE A 43 -1.253 -0.587 -1.965 1.00 0.00 H new ATOM 0 HA PHE A 43 0.989 1.061 -0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.034 0.203 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.306 1.385 -3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.349 -1.982 -1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.491 0.563 -3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.990 -3.810 -1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.131 -1.265 -3.033 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.382 -3.450 -2.133 1.00 0.00 H new ATOM 661 N TYR A 44 -0.070 3.275 -1.106 1.00 0.00 N ATOM 662 CA TYR A 44 -0.816 4.565 -1.146 1.00 0.00 C ATOM 663 C TYR A 44 -0.095 5.603 -2.008 1.00 0.00 C ATOM 664 O TYR A 44 0.930 6.120 -1.620 1.00 0.00 O ATOM 665 CB TYR A 44 -0.811 5.051 0.294 1.00 0.00 C ATOM 666 CG TYR A 44 -1.718 4.214 1.156 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.993 3.846 0.711 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.285 3.837 2.428 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.831 3.096 1.550 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.121 3.096 3.266 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.395 2.725 2.827 1.00 0.00 C ATOM 672 OH TYR A 44 -4.222 1.993 3.654 1.00 0.00 O ATOM 0 H TYR A 44 0.838 3.312 -0.642 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.813 4.429 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.204 5.015 0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.131 6.092 0.330 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.330 4.138 -0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.299 4.120 2.766 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.814 2.805 1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.784 2.810 4.251 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.765 1.819 4.503 1.00 0.00 H new ATOM 682 N LYS A 45 -0.630 5.940 -3.150 1.00 0.00 N ATOM 683 CA LYS A 45 0.034 6.977 -3.999 1.00 0.00 C ATOM 684 C LYS A 45 -0.491 8.378 -3.667 1.00 0.00 C ATOM 685 O LYS A 45 -1.599 8.733 -4.009 1.00 0.00 O ATOM 686 CB LYS A 45 -0.311 6.619 -5.444 1.00 0.00 C ATOM 687 CG LYS A 45 0.950 6.196 -6.191 1.00 0.00 C ATOM 688 CD LYS A 45 0.680 6.237 -7.695 1.00 0.00 C ATOM 689 CE LYS A 45 1.900 5.710 -8.453 1.00 0.00 C ATOM 690 NZ LYS A 45 1.433 5.542 -9.858 1.00 0.00 N ATOM 0 H LYS A 45 -1.491 5.548 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 45 1.110 6.991 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.043 5.812 -5.463 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.768 7.475 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.776 6.861 -5.939 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.246 5.191 -5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.196 5.634 -7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.459 7.258 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.734 6.409 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.247 4.765 -8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.214 5.183 -10.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.643 4.866 -9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.115 6.460 -10.230 1.00 0.00 H new ATOM 704 N CYS A 46 0.302 9.183 -3.016 1.00 0.00 N ATOM 705 CA CYS A 46 -0.149 10.563 -2.679 1.00 0.00 C ATOM 706 C CYS A 46 -0.718 11.240 -3.933 1.00 0.00 C ATOM 707 O CYS A 46 -0.296 10.975 -5.040 1.00 0.00 O ATOM 708 CB CYS A 46 1.130 11.256 -2.172 1.00 0.00 C ATOM 709 SG CYS A 46 1.206 12.995 -2.692 1.00 0.00 S ATOM 0 H CYS A 46 1.243 8.945 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.944 10.599 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.167 11.200 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.005 10.725 -2.548 1.00 0.00 H new ATOM 0 HG CYS A 46 0.033 13.539 -2.560 1.00 0.00 H new ATOM 715 N THR A 47 -1.678 12.107 -3.763 1.00 0.00 N ATOM 716 CA THR A 47 -2.280 12.799 -4.939 1.00 0.00 C ATOM 717 C THR A 47 -1.657 14.186 -5.117 1.00 0.00 C ATOM 718 O THR A 47 -2.349 15.170 -5.288 1.00 0.00 O ATOM 719 CB THR A 47 -3.769 12.919 -4.610 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.953 13.911 -3.609 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.290 11.574 -4.103 1.00 0.00 C ATOM 0 H THR A 47 -2.073 12.367 -2.859 1.00 0.00 H new ATOM 0 HA THR A 47 -2.110 12.254 -5.868 1.00 0.00 H new ATOM 0 HB THR A 47 -4.319 13.203 -5.507 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.745 14.794 -3.981 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.351 11.660 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.149 10.815 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.742 11.287 -3.206 1.00 0.00 H new ATOM 729 N LYS A 48 -0.356 14.273 -5.082 1.00 0.00 N ATOM 730 CA LYS A 48 0.305 15.599 -5.251 1.00 0.00 C ATOM 731 C LYS A 48 1.637 15.435 -5.986 1.00 0.00 C ATOM 732 O LYS A 48 1.780 15.832 -7.125 1.00 0.00 O ATOM 733 CB LYS A 48 0.537 16.113 -3.831 1.00 0.00 C ATOM 734 CG LYS A 48 1.022 17.563 -3.887 1.00 0.00 C ATOM 735 CD LYS A 48 -0.182 18.501 -4.000 1.00 0.00 C ATOM 736 CE LYS A 48 0.040 19.730 -3.115 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.304 19.280 -1.737 1.00 0.00 N ATOM 0 H LYS A 48 0.277 13.486 -4.944 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.300 16.289 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.386 16.049 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.274 15.491 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.598 17.800 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.686 17.703 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.321 18.807 -5.037 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.091 17.981 -3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.072 20.076 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.592 20.561 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.896 19.999 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.826 18.382 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.569 19.144 -1.188 1.00 0.00 H new ATOM 751 N CYS A 49 2.612 14.852 -5.346 1.00 0.00 N ATOM 752 CA CYS A 49 3.930 14.666 -6.014 1.00 0.00 C ATOM 753 C CYS A 49 3.970 13.320 -6.741 1.00 0.00 C ATOM 754 O CYS A 49 4.808 13.085 -7.589 1.00 0.00 O ATOM 755 CB CYS A 49 4.958 14.703 -4.883 1.00 0.00 C ATOM 756 SG CYS A 49 4.805 13.204 -3.882 1.00 0.00 S ATOM 0 H CYS A 49 2.553 14.497 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 49 4.126 15.433 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.965 14.778 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.801 15.585 -4.263 1.00 0.00 H new ATOM 0 HG CYS A 49 3.584 13.093 -3.451 1.00 0.00 H new ATOM 762 N GLY A 50 3.064 12.436 -6.421 1.00 0.00 N ATOM 763 CA GLY A 50 3.046 11.111 -7.099 1.00 0.00 C ATOM 764 C GLY A 50 4.009 10.151 -6.398 1.00 0.00 C ATOM 765 O GLY A 50 4.905 9.603 -7.008 1.00 0.00 O ATOM 0 H GLY A 50 2.337 12.575 -5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.036 10.700 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.330 11.225 -8.145 1.00 0.00 H new ATOM 769 N HIS A 51 3.823 9.927 -5.125 1.00 0.00 N ATOM 770 CA HIS A 51 4.720 8.987 -4.400 1.00 0.00 C ATOM 771 C HIS A 51 3.868 7.904 -3.754 1.00 0.00 C ATOM 772 O HIS A 51 2.766 8.161 -3.314 1.00 0.00 O ATOM 773 CB HIS A 51 5.421 9.834 -3.337 1.00 0.00 C ATOM 774 CG HIS A 51 6.076 8.931 -2.329 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.902 7.883 -2.702 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.035 8.904 -0.955 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.324 7.277 -1.577 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.824 7.860 -0.484 1.00 0.00 N ATOM 0 H HIS A 51 3.090 10.354 -4.558 1.00 0.00 H new ATOM 0 HA HIS A 51 5.445 8.499 -5.051 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.167 10.478 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.701 10.486 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.475 9.589 -0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.986 6.424 -1.560 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.986 7.596 0.488 1.00 0.00 H new ATOM 786 N THR A 52 4.340 6.695 -3.699 1.00 0.00 N ATOM 787 CA THR A 52 3.501 5.640 -3.082 1.00 0.00 C ATOM 788 C THR A 52 4.319 4.741 -2.156 1.00 0.00 C ATOM 789 O THR A 52 5.417 4.328 -2.471 1.00 0.00 O ATOM 790 CB THR A 52 2.900 4.862 -4.260 1.00 0.00 C ATOM 791 OG1 THR A 52 1.567 4.504 -3.935 1.00 0.00 O ATOM 792 CG2 THR A 52 3.707 3.595 -4.559 1.00 0.00 C ATOM 0 H THR A 52 5.251 6.396 -4.047 1.00 0.00 H new ATOM 0 HA THR A 52 2.722 6.061 -2.447 1.00 0.00 H new ATOM 0 HB THR A 52 2.924 5.495 -5.147 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.317 3.693 -4.425 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.256 3.066 -5.398 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.732 3.867 -4.810 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.708 2.949 -3.681 1.00 0.00 H new ATOM 800 N TRP A 53 3.768 4.421 -1.020 1.00 0.00 N ATOM 801 CA TRP A 53 4.479 3.531 -0.066 1.00 0.00 C ATOM 802 C TRP A 53 3.625 2.282 0.172 1.00 0.00 C ATOM 803 O TRP A 53 2.899 1.856 -0.705 1.00 0.00 O ATOM 804 CB TRP A 53 4.662 4.359 1.214 1.00 0.00 C ATOM 805 CG TRP A 53 3.391 5.064 1.569 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.569 4.708 2.580 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.792 6.243 0.951 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.501 5.586 2.621 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.593 6.549 1.635 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.165 7.067 -0.129 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.792 7.628 1.263 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.357 8.155 -0.504 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.175 8.433 0.192 1.00 0.00 C ATOM 0 H TRP A 53 2.850 4.740 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 53 5.447 3.190 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.965 3.709 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.461 5.087 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.721 3.873 3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.739 5.529 3.297 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.076 6.862 -0.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.120 7.839 1.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.650 8.780 -1.334 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.560 9.271 -0.101 1.00 0.00 H new ATOM 824 N ARG A 54 3.697 1.677 1.324 1.00 0.00 N ATOM 825 CA ARG A 54 2.875 0.453 1.547 1.00 0.00 C ATOM 826 C ARG A 54 2.242 0.456 2.938 1.00 0.00 C ATOM 827 O ARG A 54 2.751 1.051 3.868 1.00 0.00 O ATOM 828 CB ARG A 54 3.860 -0.708 1.411 1.00 0.00 C ATOM 829 CG ARG A 54 4.963 -0.566 2.462 1.00 0.00 C ATOM 830 CD ARG A 54 5.694 -1.903 2.620 1.00 0.00 C ATOM 831 NE ARG A 54 6.959 -1.746 1.848 1.00 0.00 N ATOM 832 CZ ARG A 54 6.918 -1.361 0.601 1.00 0.00 C ATOM 833 NH1 ARG A 54 6.417 -2.151 -0.309 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.374 -0.186 0.265 1.00 0.00 N ATOM 0 H ARG A 54 4.278 1.969 2.109 1.00 0.00 H new ATOM 0 HA ARG A 54 2.050 0.386 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.340 -1.657 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.294 -0.716 0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.666 0.212 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.534 -0.259 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.896 -2.120 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.096 -2.728 2.233 1.00 0.00 H new ATOM 0 HE ARG A 54 7.856 -1.939 2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.058 -3.069 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.385 -1.851 -1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.763 0.433 0.977 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.342 0.114 -0.709 1.00 0.00 H new