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 156:sc= -0.763 USER MOD Set 1.2: A 21 CYS SG : rot -60:sc= -1.37! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.19! C(o=-15!,f=-18!) USER MOD Set 1.4: A 46 CYS SG : rot -147:sc= -3.32 USER MOD Set 1.5: A 47 THR OG1 : rot 67:sc= 1.06 USER MOD Set 1.6: A 49 CYS SG : rot 97:sc= -1.96! USER MOD Set 1.7: A 51 HIS : no HD1:sc= -4.84! C(o=-15!,f=-16!) USER MOD Single : A 13 THR OG1 : rot -34:sc= 0.644 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+ -154:sc= -0.0742 (180deg=-0.953) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0183 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 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 110:sc= -4.97! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.701 6.917 -3.649 1.00 0.00 N ATOM 188 CA THR A 13 -8.537 7.422 -2.870 1.00 0.00 C ATOM 189 C THR A 13 -8.822 7.349 -1.368 1.00 0.00 C ATOM 190 O THR A 13 -9.953 7.223 -0.944 1.00 0.00 O ATOM 191 CB THR A 13 -8.362 8.875 -3.310 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.636 9.500 -3.397 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.674 8.915 -4.673 1.00 0.00 C ATOM 0 HA THR A 13 -7.640 6.829 -3.049 1.00 0.00 H new ATOM 0 HB THR A 13 -7.749 9.406 -2.582 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.301 8.846 -3.698 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.549 9.951 -4.987 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.697 8.437 -4.602 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.284 8.385 -5.404 1.00 0.00 H new ATOM 201 N THR A 14 -7.799 7.434 -0.564 1.00 0.00 N ATOM 202 CA THR A 14 -7.998 7.376 0.910 1.00 0.00 C ATOM 203 C THR A 14 -7.308 8.568 1.571 1.00 0.00 C ATOM 204 O THR A 14 -6.346 9.103 1.056 1.00 0.00 O ATOM 205 CB THR A 14 -7.341 6.069 1.352 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.594 5.859 2.735 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.833 6.148 1.113 1.00 0.00 C ATOM 0 H THR A 14 -6.831 7.541 -0.866 1.00 0.00 H new ATOM 0 HA THR A 14 -9.051 7.413 1.188 1.00 0.00 H new ATOM 0 HB THR A 14 -7.754 5.240 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.175 5.020 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.365 5.215 1.429 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.641 6.310 0.052 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.416 6.975 1.687 1.00 0.00 H new ATOM 215 N LYS A 15 -7.784 8.989 2.708 1.00 0.00 N ATOM 216 CA LYS A 15 -7.144 10.144 3.392 1.00 0.00 C ATOM 217 C LYS A 15 -5.888 9.683 4.129 1.00 0.00 C ATOM 218 O LYS A 15 -5.948 8.935 5.085 1.00 0.00 O ATOM 219 CB LYS A 15 -8.193 10.662 4.375 1.00 0.00 C ATOM 220 CG LYS A 15 -9.466 11.033 3.614 1.00 0.00 C ATOM 221 CD LYS A 15 -9.818 12.496 3.891 1.00 0.00 C ATOM 222 CE LYS A 15 -11.276 12.753 3.503 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.211 13.755 2.404 1.00 0.00 N ATOM 0 H LYS A 15 -8.586 8.585 3.192 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.835 10.921 2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.413 9.901 5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.809 11.532 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.321 10.879 2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.288 10.386 3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.666 12.724 4.946 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.159 13.153 3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.764 11.836 3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.849 13.132 4.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.174 13.982 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.748 14.620 2.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.666 13.364 1.609 1.00 0.00 H new ATOM 237 N ILE A 16 -4.752 10.129 3.683 1.00 0.00 N ATOM 238 CA ILE A 16 -3.473 9.738 4.331 1.00 0.00 C ATOM 239 C ILE A 16 -2.474 10.876 4.153 1.00 0.00 C ATOM 240 O ILE A 16 -2.834 11.959 3.746 1.00 0.00 O ATOM 241 CB ILE A 16 -3.024 8.476 3.586 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.986 7.726 4.426 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.408 8.856 2.237 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.148 6.218 4.210 1.00 0.00 C ATOM 0 H ILE A 16 -4.653 10.757 2.885 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.563 9.546 5.400 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.890 7.836 3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.980 8.039 4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.112 7.969 5.481 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.092 7.953 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.148 9.384 1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.545 9.502 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.410 5.683 4.808 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.150 5.913 4.513 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.000 5.983 3.156 1.00 0.00 H new ATOM 256 N THR A 17 -1.229 10.662 4.445 1.00 0.00 N ATOM 257 CA THR A 17 -0.256 11.771 4.268 1.00 0.00 C ATOM 258 C THR A 17 0.922 11.333 3.404 1.00 0.00 C ATOM 259 O THR A 17 1.112 10.165 3.127 1.00 0.00 O ATOM 260 CB THR A 17 0.208 12.142 5.670 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.724 11.652 6.624 1.00 0.00 O ATOM 262 CG2 THR A 17 0.296 13.662 5.768 1.00 0.00 C ATOM 0 H THR A 17 -0.844 9.784 4.793 1.00 0.00 H new ATOM 0 HA THR A 17 -0.710 12.621 3.759 1.00 0.00 H new ATOM 0 HB THR A 17 1.185 11.701 5.870 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.424 11.890 7.526 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.627 13.944 6.767 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.008 14.033 5.031 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.685 14.096 5.575 1.00 0.00 H new ATOM 270 N CYS A 18 1.705 12.275 2.963 1.00 0.00 N ATOM 271 CA CYS A 18 2.867 11.943 2.098 1.00 0.00 C ATOM 272 C CYS A 18 4.163 12.515 2.691 1.00 0.00 C ATOM 273 O CYS A 18 4.375 13.711 2.660 1.00 0.00 O ATOM 274 CB CYS A 18 2.541 12.624 0.776 1.00 0.00 C ATOM 275 SG CYS A 18 3.907 12.396 -0.389 1.00 0.00 S ATOM 0 H CYS A 18 1.588 13.268 3.166 1.00 0.00 H new ATOM 0 HA CYS A 18 3.024 10.869 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.623 12.208 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.364 13.687 0.939 1.00 0.00 H new ATOM 0 HG CYS A 18 3.462 12.505 -1.606 1.00 0.00 H new ATOM 280 N PRO A 19 4.996 11.645 3.210 1.00 0.00 N ATOM 281 CA PRO A 19 6.283 12.082 3.805 1.00 0.00 C ATOM 282 C PRO A 19 7.194 12.699 2.735 1.00 0.00 C ATOM 283 O PRO A 19 8.246 13.227 3.035 1.00 0.00 O ATOM 284 CB PRO A 19 6.874 10.770 4.332 1.00 0.00 C ATOM 285 CG PRO A 19 5.897 9.622 4.014 1.00 0.00 C ATOM 286 CD PRO A 19 4.702 10.192 3.239 1.00 0.00 C ATOM 0 HA PRO A 19 6.169 12.846 4.574 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.843 10.580 3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.041 10.836 5.407 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.397 8.853 3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.558 9.148 4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.633 9.773 2.235 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.757 9.980 3.739 1.00 0.00 H new ATOM 294 N LYS A 20 6.803 12.634 1.488 1.00 0.00 N ATOM 295 CA LYS A 20 7.654 13.211 0.409 1.00 0.00 C ATOM 296 C LYS A 20 7.355 14.703 0.226 1.00 0.00 C ATOM 297 O LYS A 20 8.204 15.544 0.443 1.00 0.00 O ATOM 298 CB LYS A 20 7.277 12.429 -0.849 1.00 0.00 C ATOM 299 CG LYS A 20 8.383 12.580 -1.896 1.00 0.00 C ATOM 300 CD LYS A 20 9.112 11.246 -2.069 1.00 0.00 C ATOM 301 CE LYS A 20 10.437 11.477 -2.799 1.00 0.00 C ATOM 302 NZ LYS A 20 10.069 12.235 -4.028 1.00 0.00 N ATOM 0 H LYS A 20 5.932 12.207 1.172 1.00 0.00 H new ATOM 0 HA LYS A 20 8.717 13.133 0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.133 11.376 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.331 12.796 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.956 12.899 -2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.087 13.353 -1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.296 10.791 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.490 10.551 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.136 12.041 -2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.921 10.533 -3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.778 12.060 -4.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.135 11.923 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.037 13.252 -3.812 1.00 0.00 H new ATOM 316 N CYS A 21 6.159 15.041 -0.177 1.00 0.00 N ATOM 317 CA CYS A 21 5.825 16.483 -0.374 1.00 0.00 C ATOM 318 C CYS A 21 4.915 16.983 0.756 1.00 0.00 C ATOM 319 O CYS A 21 4.654 18.163 0.877 1.00 0.00 O ATOM 320 CB CYS A 21 5.120 16.552 -1.733 1.00 0.00 C ATOM 321 SG CYS A 21 3.430 15.917 -1.591 1.00 0.00 S ATOM 0 H CYS A 21 5.403 14.386 -0.377 1.00 0.00 H new ATOM 0 HA CYS A 21 6.711 17.118 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.101 17.582 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.675 15.970 -2.469 1.00 0.00 H new ATOM 0 HG CYS A 21 3.463 14.678 -1.198 1.00 0.00 H new ATOM 326 N GLY A 22 4.446 16.096 1.593 1.00 0.00 N ATOM 327 CA GLY A 22 3.572 16.525 2.725 1.00 0.00 C ATOM 328 C GLY A 22 2.102 16.528 2.299 1.00 0.00 C ATOM 329 O GLY A 22 1.254 17.079 2.974 1.00 0.00 O ATOM 0 H GLY A 22 4.630 15.094 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.709 15.853 3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.862 17.522 3.058 1.00 0.00 H new ATOM 333 N ASN A 23 1.786 15.919 1.192 1.00 0.00 N ATOM 334 CA ASN A 23 0.365 15.895 0.740 1.00 0.00 C ATOM 335 C ASN A 23 -0.542 15.420 1.879 1.00 0.00 C ATOM 336 O ASN A 23 -0.081 15.056 2.942 1.00 0.00 O ATOM 337 CB ASN A 23 0.327 14.901 -0.421 1.00 0.00 C ATOM 338 CG ASN A 23 -1.037 14.974 -1.108 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.699 13.971 -1.280 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.490 16.130 -1.513 1.00 0.00 N ATOM 0 H ASN A 23 2.446 15.438 0.581 1.00 0.00 H new ATOM 0 HA ASN A 23 0.014 16.882 0.440 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.119 15.128 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.509 13.890 -0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.399 16.189 -1.973 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.935 16.974 -1.369 1.00 0.00 H new ATOM 347 N ASP A 24 -1.829 15.421 1.664 1.00 0.00 N ATOM 348 CA ASP A 24 -2.762 14.971 2.736 1.00 0.00 C ATOM 349 C ASP A 24 -3.642 13.827 2.228 1.00 0.00 C ATOM 350 O ASP A 24 -4.523 13.354 2.921 1.00 0.00 O ATOM 351 CB ASP A 24 -3.612 16.198 3.064 1.00 0.00 C ATOM 352 CG ASP A 24 -3.009 16.932 4.263 1.00 0.00 C ATOM 353 OD1 ASP A 24 -1.845 16.704 4.548 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.722 17.711 4.875 1.00 0.00 O ATOM 0 H ASP A 24 -2.274 15.713 0.794 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.233 14.597 3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.657 16.863 2.202 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.635 15.896 3.287 1.00 0.00 H new ATOM 359 N THR A 25 -3.410 13.366 1.030 1.00 0.00 N ATOM 360 CA THR A 25 -4.239 12.246 0.501 1.00 0.00 C ATOM 361 C THR A 25 -3.437 11.392 -0.481 1.00 0.00 C ATOM 362 O THR A 25 -2.379 11.772 -0.937 1.00 0.00 O ATOM 363 CB THR A 25 -5.402 12.908 -0.229 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.011 13.875 0.615 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.424 11.839 -0.615 1.00 0.00 C ATOM 0 H THR A 25 -2.688 13.713 0.398 1.00 0.00 H new ATOM 0 HA THR A 25 -4.572 11.589 1.304 1.00 0.00 H new ATOM 0 HB THR A 25 -5.036 13.404 -1.128 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.757 14.299 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.259 12.306 -1.138 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.953 11.104 -1.267 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.790 11.344 0.284 1.00 0.00 H new ATOM 373 N ALA A 26 -3.944 10.237 -0.808 1.00 0.00 N ATOM 374 CA ALA A 26 -3.222 9.347 -1.766 1.00 0.00 C ATOM 375 C ALA A 26 -4.164 8.275 -2.329 1.00 0.00 C ATOM 376 O ALA A 26 -5.119 7.882 -1.689 1.00 0.00 O ATOM 377 CB ALA A 26 -2.119 8.696 -0.932 1.00 0.00 C ATOM 0 H ALA A 26 -4.827 9.868 -0.455 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.830 9.898 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.537 8.023 -1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.466 9.468 -0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.567 8.132 -0.114 1.00 0.00 H new ATOM 383 N TYR A 27 -3.883 7.766 -3.501 1.00 0.00 N ATOM 384 CA TYR A 27 -4.747 6.687 -4.063 1.00 0.00 C ATOM 385 C TYR A 27 -4.351 5.376 -3.383 1.00 0.00 C ATOM 386 O TYR A 27 -3.208 5.196 -3.014 1.00 0.00 O ATOM 387 CB TYR A 27 -4.426 6.628 -5.561 1.00 0.00 C ATOM 388 CG TYR A 27 -4.445 8.017 -6.154 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.648 8.571 -6.609 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.258 8.750 -6.253 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.662 9.857 -7.161 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.271 10.035 -6.804 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.473 10.590 -7.258 1.00 0.00 C ATOM 394 OH TYR A 27 -4.485 11.858 -7.800 1.00 0.00 O ATOM 0 H TYR A 27 -3.099 8.049 -4.089 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.811 6.863 -3.905 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.447 6.173 -5.713 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.153 5.997 -6.072 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.565 8.006 -6.534 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.330 8.323 -5.903 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.590 10.284 -7.512 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.353 10.599 -6.879 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.577 12.226 -7.791 1.00 0.00 H new ATOM 404 N TRP A 28 -5.262 4.465 -3.181 1.00 0.00 N ATOM 405 CA TRP A 28 -4.859 3.207 -2.489 1.00 0.00 C ATOM 406 C TRP A 28 -5.419 1.958 -3.163 1.00 0.00 C ATOM 407 O TRP A 28 -6.510 1.944 -3.697 1.00 0.00 O ATOM 408 CB TRP A 28 -5.433 3.316 -1.082 1.00 0.00 C ATOM 409 CG TRP A 28 -6.922 3.206 -1.145 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.776 4.242 -1.309 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.747 2.007 -1.052 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.071 3.756 -1.317 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.105 2.384 -1.164 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.448 0.643 -0.883 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.132 1.440 -1.108 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.479 -0.310 -0.828 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.819 0.089 -0.940 1.00 0.00 C ATOM 0 H TRP A 28 -6.242 4.531 -3.456 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.774 3.104 -2.508 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.025 2.528 -0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.146 4.267 -0.633 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.493 5.279 -1.416 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.900 4.340 -1.423 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.419 0.326 -0.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.162 1.752 -1.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.239 -1.355 -0.699 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.608 -0.647 -0.896 1.00 0.00 H new ATOM 428 N TRP A 29 -4.668 0.898 -3.090 1.00 0.00 N ATOM 429 CA TRP A 29 -5.108 -0.400 -3.662 1.00 0.00 C ATOM 430 C TRP A 29 -4.324 -1.511 -2.963 1.00 0.00 C ATOM 431 O TRP A 29 -3.420 -1.247 -2.197 1.00 0.00 O ATOM 432 CB TRP A 29 -4.785 -0.337 -5.155 1.00 0.00 C ATOM 433 CG TRP A 29 -3.319 -0.151 -5.354 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.451 -1.135 -5.675 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.538 1.073 -5.258 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.183 -0.592 -5.787 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.186 0.767 -5.538 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.868 2.406 -4.960 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.196 1.750 -5.522 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.877 3.397 -4.942 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.544 3.070 -5.222 1.00 0.00 C ATOM 0 H TRP A 29 -3.749 0.877 -2.649 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.171 -0.596 -3.522 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.113 -1.254 -5.645 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.330 0.485 -5.619 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.705 -2.175 -5.820 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.349 -1.129 -6.024 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.893 2.669 -4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.830 1.493 -5.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.143 4.418 -4.711 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.215 3.838 -5.206 1.00 0.00 H new ATOM 452 N GLU A 30 -4.657 -2.745 -3.195 1.00 0.00 N ATOM 453 CA GLU A 30 -3.914 -3.837 -2.504 1.00 0.00 C ATOM 454 C GLU A 30 -3.066 -4.627 -3.505 1.00 0.00 C ATOM 455 O GLU A 30 -3.359 -4.673 -4.683 1.00 0.00 O ATOM 456 CB GLU A 30 -4.996 -4.729 -1.897 1.00 0.00 C ATOM 457 CG GLU A 30 -5.751 -5.452 -3.013 1.00 0.00 C ATOM 458 CD GLU A 30 -7.203 -4.970 -3.042 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.678 -4.523 -2.011 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.816 -5.060 -4.093 1.00 0.00 O ATOM 0 H GLU A 30 -5.401 -3.046 -3.824 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.229 -3.452 -1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.546 -5.455 -1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.688 -4.128 -1.306 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.273 -5.259 -3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.717 -6.529 -2.851 1.00 0.00 H new ATOM 622 N ILE A 42 -1.138 -3.007 0.893 1.00 0.00 N ATOM 623 CA ILE A 42 -1.834 -1.873 0.221 1.00 0.00 C ATOM 624 C ILE A 42 -0.838 -0.751 -0.085 1.00 0.00 C ATOM 625 O ILE A 42 -0.163 -0.255 0.792 1.00 0.00 O ATOM 626 CB ILE A 42 -2.879 -1.390 1.230 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.065 -2.356 1.247 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.368 0.010 0.838 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.590 -3.748 1.666 1.00 0.00 C ATOM 0 HA ILE A 42 -2.286 -2.172 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.428 -1.352 2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.828 -1.998 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.525 -2.400 0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.112 0.351 1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.525 0.701 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.815 -0.026 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.437 -4.434 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.843 -4.106 0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.151 -3.698 2.662 1.00 0.00 H new ATOM 641 N PHE A 43 -0.752 -0.336 -1.317 1.00 0.00 N ATOM 642 CA PHE A 43 0.187 0.768 -1.658 1.00 0.00 C ATOM 643 C PHE A 43 -0.593 2.080 -1.764 1.00 0.00 C ATOM 644 O PHE A 43 -1.648 2.139 -2.368 1.00 0.00 O ATOM 645 CB PHE A 43 0.795 0.387 -3.007 1.00 0.00 C ATOM 646 CG PHE A 43 1.750 -0.771 -2.826 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.269 -2.017 -2.407 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.116 -0.596 -3.079 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.154 -3.090 -2.243 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.001 -1.669 -2.914 1.00 0.00 C ATOM 651 CZ PHE A 43 3.520 -2.915 -2.496 1.00 0.00 C ATOM 0 H PHE A 43 -1.288 -0.711 -2.099 1.00 0.00 H new ATOM 0 HA PHE A 43 0.962 0.907 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.006 0.114 -3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.320 1.241 -3.434 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.216 -2.151 -2.210 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.487 0.366 -3.401 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.783 -4.052 -1.922 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.055 -1.535 -3.109 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.203 -3.742 -2.369 1.00 0.00 H new ATOM 661 N TYR A 44 -0.093 3.127 -1.171 1.00 0.00 N ATOM 662 CA TYR A 44 -0.814 4.431 -1.225 1.00 0.00 C ATOM 663 C TYR A 44 -0.082 5.418 -2.133 1.00 0.00 C ATOM 664 O TYR A 44 1.072 5.724 -1.915 1.00 0.00 O ATOM 665 CB TYR A 44 -0.775 4.959 0.205 1.00 0.00 C ATOM 666 CG TYR A 44 -1.613 4.104 1.119 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.829 3.566 0.683 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.175 3.878 2.425 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.601 2.796 1.563 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.947 3.115 3.303 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.161 2.572 2.873 1.00 0.00 C ATOM 672 OH TYR A 44 -3.926 1.819 3.739 1.00 0.00 O ATOM 0 H TYR A 44 0.784 3.137 -0.651 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.825 4.311 -1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.255 4.978 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.139 5.986 0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.171 3.743 -0.326 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.236 4.295 2.757 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.538 2.374 1.230 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.606 2.944 4.314 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.475 1.760 4.607 1.00 0.00 H new ATOM 682 N LYS A 45 -0.739 5.946 -3.128 1.00 0.00 N ATOM 683 CA LYS A 45 -0.050 6.936 -4.005 1.00 0.00 C ATOM 684 C LYS A 45 -0.550 8.351 -3.705 1.00 0.00 C ATOM 685 O LYS A 45 -1.685 8.693 -3.965 1.00 0.00 O ATOM 686 CB LYS A 45 -0.382 6.538 -5.439 1.00 0.00 C ATOM 687 CG LYS A 45 0.880 6.014 -6.122 1.00 0.00 C ATOM 688 CD LYS A 45 0.509 5.397 -7.467 1.00 0.00 C ATOM 689 CE LYS A 45 1.752 5.311 -8.352 1.00 0.00 C ATOM 690 NZ LYS A 45 1.671 3.973 -9.001 1.00 0.00 N ATOM 0 H LYS A 45 -1.708 5.740 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 45 1.027 6.936 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.158 5.772 -5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.776 7.395 -5.985 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.593 6.826 -6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.367 5.271 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.087 4.403 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.257 5.999 -7.956 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.764 6.109 -9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.664 5.409 -7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.492 3.840 -9.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.668 3.233 -8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.797 3.911 -9.561 1.00 0.00 H new ATOM 704 N CYS A 46 0.299 9.171 -3.159 1.00 0.00 N ATOM 705 CA CYS A 46 -0.103 10.573 -2.833 1.00 0.00 C ATOM 706 C CYS A 46 -0.686 11.251 -4.079 1.00 0.00 C ATOM 707 O CYS A 46 -0.302 10.958 -5.194 1.00 0.00 O ATOM 708 CB CYS A 46 1.205 11.238 -2.370 1.00 0.00 C ATOM 709 SG CYS A 46 1.216 13.015 -2.744 1.00 0.00 S ATOM 0 H CYS A 46 1.262 8.933 -2.921 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.877 10.640 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.330 11.090 -1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.052 10.757 -2.859 1.00 0.00 H new ATOM 0 HG CYS A 46 2.429 13.394 -3.017 1.00 0.00 H new ATOM 715 N THR A 47 -1.614 12.152 -3.896 1.00 0.00 N ATOM 716 CA THR A 47 -2.226 12.844 -5.068 1.00 0.00 C ATOM 717 C THR A 47 -1.625 14.242 -5.237 1.00 0.00 C ATOM 718 O THR A 47 -2.332 15.229 -5.284 1.00 0.00 O ATOM 719 CB THR A 47 -3.718 12.938 -4.741 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.928 13.972 -3.789 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.206 11.606 -4.168 1.00 0.00 C ATOM 0 H THR A 47 -1.975 12.439 -2.986 1.00 0.00 H new ATOM 0 HA THR A 47 -2.045 12.308 -6.000 1.00 0.00 H new ATOM 0 HB THR A 47 -4.275 13.162 -5.651 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.727 14.839 -4.198 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.269 11.677 -3.936 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.046 10.815 -4.900 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.651 11.376 -3.258 1.00 0.00 H new ATOM 729 N LYS A 48 -0.328 14.334 -5.334 1.00 0.00 N ATOM 730 CA LYS A 48 0.316 15.667 -5.507 1.00 0.00 C ATOM 731 C LYS A 48 1.676 15.505 -6.187 1.00 0.00 C ATOM 732 O LYS A 48 1.915 16.031 -7.256 1.00 0.00 O ATOM 733 CB LYS A 48 0.490 16.216 -4.091 1.00 0.00 C ATOM 734 CG LYS A 48 1.257 17.538 -4.149 1.00 0.00 C ATOM 735 CD LYS A 48 0.344 18.637 -4.693 1.00 0.00 C ATOM 736 CE LYS A 48 1.176 19.652 -5.479 1.00 0.00 C ATOM 737 NZ LYS A 48 1.279 20.839 -4.584 1.00 0.00 N ATOM 0 H LYS A 48 0.315 13.543 -5.301 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.279 16.335 -6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.484 16.368 -3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.029 15.497 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.614 17.807 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.136 17.433 -4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.421 18.203 -5.336 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.174 19.133 -3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.161 19.253 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.696 19.910 -6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.837 21.581 -5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.326 21.201 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.746 20.565 -3.696 1.00 0.00 H new ATOM 751 N CYS A 49 2.569 14.778 -5.574 1.00 0.00 N ATOM 752 CA CYS A 49 3.912 14.579 -6.184 1.00 0.00 C ATOM 753 C CYS A 49 4.015 13.174 -6.779 1.00 0.00 C ATOM 754 O CYS A 49 4.908 12.878 -7.549 1.00 0.00 O ATOM 755 CB CYS A 49 4.900 14.756 -5.030 1.00 0.00 C ATOM 756 SG CYS A 49 4.813 13.321 -3.928 1.00 0.00 S ATOM 0 H CYS A 49 2.426 14.314 -4.677 1.00 0.00 H new ATOM 0 HA CYS A 49 4.110 15.279 -6.995 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.912 14.868 -5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.669 15.666 -4.477 1.00 0.00 H new ATOM 0 HG CYS A 49 5.759 12.483 -4.232 1.00 0.00 H new ATOM 762 N GLY A 50 3.107 12.307 -6.429 1.00 0.00 N ATOM 763 CA GLY A 50 3.149 10.925 -6.975 1.00 0.00 C ATOM 764 C GLY A 50 4.019 10.038 -6.083 1.00 0.00 C ATOM 765 O GLY A 50 4.793 9.235 -6.565 1.00 0.00 O ATOM 0 H GLY A 50 2.337 12.497 -5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.140 10.517 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.548 10.938 -7.989 1.00 0.00 H new ATOM 769 N HIS A 51 3.894 10.158 -4.787 1.00 0.00 N ATOM 770 CA HIS A 51 4.710 9.297 -3.888 1.00 0.00 C ATOM 771 C HIS A 51 3.950 8.001 -3.632 1.00 0.00 C ATOM 772 O HIS A 51 2.739 7.988 -3.606 1.00 0.00 O ATOM 773 CB HIS A 51 4.872 10.095 -2.594 1.00 0.00 C ATOM 774 CG HIS A 51 5.915 9.442 -1.726 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.060 8.866 -2.251 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.999 9.271 -0.366 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.778 8.379 -1.223 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.176 8.600 -0.050 1.00 0.00 N ATOM 0 H HIS A 51 3.266 10.811 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 51 5.681 9.039 -4.311 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.163 11.120 -2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.921 10.144 -2.063 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.263 9.607 0.350 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.725 7.871 -1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.508 8.334 0.877 1.00 0.00 H new ATOM 786 N THR A 52 4.635 6.909 -3.458 1.00 0.00 N ATOM 787 CA THR A 52 3.909 5.632 -3.221 1.00 0.00 C ATOM 788 C THR A 52 4.638 4.770 -2.188 1.00 0.00 C ATOM 789 O THR A 52 5.776 4.390 -2.373 1.00 0.00 O ATOM 790 CB THR A 52 3.890 4.932 -4.581 1.00 0.00 C ATOM 791 OG1 THR A 52 3.378 5.822 -5.562 1.00 0.00 O ATOM 792 CG2 THR A 52 3.006 3.687 -4.505 1.00 0.00 C ATOM 0 H THR A 52 5.653 6.843 -3.469 1.00 0.00 H new ATOM 0 HA THR A 52 2.907 5.803 -2.828 1.00 0.00 H new ATOM 0 HB THR A 52 4.904 4.637 -4.852 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.100 6.092 -6.167 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.994 3.190 -5.475 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.402 3.005 -3.753 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.991 3.977 -4.233 1.00 0.00 H new ATOM 800 N TRP A 53 3.983 4.443 -1.106 1.00 0.00 N ATOM 801 CA TRP A 53 4.632 3.588 -0.072 1.00 0.00 C ATOM 802 C TRP A 53 3.734 2.385 0.242 1.00 0.00 C ATOM 803 O TRP A 53 2.950 1.960 -0.584 1.00 0.00 O ATOM 804 CB TRP A 53 4.816 4.490 1.153 1.00 0.00 C ATOM 805 CG TRP A 53 3.522 5.148 1.513 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.760 4.824 2.582 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.833 6.238 0.833 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.647 5.645 2.603 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.646 6.531 1.544 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.120 6.992 -0.319 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.774 7.537 1.126 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.242 8.004 -0.740 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.072 8.275 -0.019 1.00 0.00 C ATOM 0 H TRP A 53 3.028 4.731 -0.894 1.00 0.00 H new ATOM 0 HA TRP A 53 5.590 3.186 -0.402 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.179 3.901 1.995 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.571 5.248 0.945 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.984 4.051 3.302 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.917 5.601 3.314 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.019 6.792 -0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.126 7.743 1.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.471 8.578 -1.626 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.402 9.055 -0.350 1.00 0.00 H new ATOM 824 N ARG A 54 3.841 1.825 1.416 1.00 0.00 N ATOM 825 CA ARG A 54 2.988 0.642 1.748 1.00 0.00 C ATOM 826 C ARG A 54 2.164 0.899 3.013 1.00 0.00 C ATOM 827 O ARG A 54 2.494 1.743 3.822 1.00 0.00 O ATOM 828 CB ARG A 54 3.971 -0.513 1.966 1.00 0.00 C ATOM 829 CG ARG A 54 5.015 -0.119 3.013 1.00 0.00 C ATOM 830 CD ARG A 54 6.062 -1.229 3.130 1.00 0.00 C ATOM 831 NE ARG A 54 6.897 -1.100 1.902 1.00 0.00 N ATOM 832 CZ ARG A 54 7.530 -2.139 1.431 1.00 0.00 C ATOM 833 NH1 ARG A 54 6.938 -3.300 1.389 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.757 -2.016 1.003 1.00 0.00 N ATOM 0 H ARG A 54 4.475 2.130 2.155 1.00 0.00 H new ATOM 0 HA ARG A 54 2.272 0.424 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.433 -1.403 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.463 -0.765 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.493 0.819 2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.535 0.046 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.664 -1.111 4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.592 -2.211 3.187 1.00 0.00 H new ATOM 0 HE ARG A 54 6.974 -0.199 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.980 -3.396 1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.433 -4.112 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.220 -1.108 1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.252 -2.828 0.635 1.00 0.00 H new