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 149:sc= 1.29 USER MOD Set 1.2: A 21 CYS SG : rot -58:sc= -1.49! USER MOD Set 1.3: A 23 ASN : amide:sc= -6.29! C(o=-9.9!,f=-13!) USER MOD Set 1.4: A 46 CYS SG : rot -135:sc= -3.58! USER MOD Set 1.5: A 47 THR OG1 : rot 60:sc= 0.108 USER MOD Set 1.6: A 49 CYS SG : rot -140:sc= 0.023 USER MOD Single : A 13 THR OG1 : rot -43:sc= 0.313 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= -0.358 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 48 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0456) USER MOD Single : A 51 HIS : no HD1:sc= -1.83! C(o=-1.8!,f=-1.9!) USER MOD Single : A 52 THR OG1 : rot 140:sc= -0.891! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.534 7.175 -3.923 1.00 0.00 N ATOM 188 CA THR A 13 -8.417 7.685 -3.078 1.00 0.00 C ATOM 189 C THR A 13 -8.794 7.635 -1.597 1.00 0.00 C ATOM 190 O THR A 13 -9.954 7.595 -1.237 1.00 0.00 O ATOM 191 CB THR A 13 -8.211 9.132 -3.524 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.440 9.837 -3.424 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.723 9.155 -4.971 1.00 0.00 C ATOM 0 HA THR A 13 -7.514 7.085 -3.193 1.00 0.00 H new ATOM 0 HB THR A 13 -7.467 9.608 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.166 9.280 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.576 10.187 -5.289 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.779 8.615 -5.045 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.465 8.680 -5.613 1.00 0.00 H new ATOM 201 N THR A 14 -7.815 7.650 -0.736 1.00 0.00 N ATOM 202 CA THR A 14 -8.099 7.615 0.726 1.00 0.00 C ATOM 203 C THR A 14 -7.390 8.783 1.414 1.00 0.00 C ATOM 204 O THR A 14 -6.419 9.310 0.912 1.00 0.00 O ATOM 205 CB THR A 14 -7.532 6.279 1.212 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.948 6.051 2.552 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.004 6.317 1.149 1.00 0.00 C ATOM 0 H THR A 14 -6.826 7.685 -0.983 1.00 0.00 H new ATOM 0 HA THR A 14 -9.162 7.704 0.948 1.00 0.00 H new ATOM 0 HB THR A 14 -7.898 5.474 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.588 5.195 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.602 5.365 1.495 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.686 6.493 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.633 7.121 1.786 1.00 0.00 H new ATOM 215 N LYS A 15 -7.863 9.192 2.558 1.00 0.00 N ATOM 216 CA LYS A 15 -7.203 10.327 3.261 1.00 0.00 C ATOM 217 C LYS A 15 -5.953 9.835 3.994 1.00 0.00 C ATOM 218 O LYS A 15 -6.028 9.079 4.941 1.00 0.00 O ATOM 219 CB LYS A 15 -8.243 10.845 4.255 1.00 0.00 C ATOM 220 CG LYS A 15 -9.283 11.689 3.515 1.00 0.00 C ATOM 221 CD LYS A 15 -9.248 13.125 4.044 1.00 0.00 C ATOM 222 CE LYS A 15 -10.231 13.987 3.249 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.531 15.286 3.054 1.00 0.00 N ATOM 0 H LYS A 15 -8.672 8.793 3.034 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.882 11.108 2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.729 10.009 4.757 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.758 11.442 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.079 11.680 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.277 11.264 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.508 13.140 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.240 13.531 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.479 13.524 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.167 14.120 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.142 15.932 2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.314 15.706 3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.647 15.129 2.530 1.00 0.00 H new ATOM 237 N ILE A 16 -4.806 10.264 3.554 1.00 0.00 N ATOM 238 CA ILE A 16 -3.537 9.836 4.207 1.00 0.00 C ATOM 239 C ILE A 16 -2.474 10.909 3.973 1.00 0.00 C ATOM 240 O ILE A 16 -2.722 11.889 3.306 1.00 0.00 O ATOM 241 CB ILE A 16 -3.162 8.521 3.517 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.153 7.757 4.380 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.545 8.809 2.146 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.345 6.252 4.177 1.00 0.00 C ATOM 0 H ILE A 16 -4.690 10.898 2.763 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.629 9.701 5.285 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.061 7.918 3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.137 8.044 4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.289 8.013 5.431 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.281 7.869 1.661 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.265 9.346 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.649 9.417 2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.627 5.708 4.791 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.357 5.972 4.468 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.187 6.003 3.128 1.00 0.00 H new ATOM 256 N THR A 17 -1.300 10.754 4.509 1.00 0.00 N ATOM 257 CA THR A 17 -0.271 11.804 4.284 1.00 0.00 C ATOM 258 C THR A 17 0.867 11.287 3.409 1.00 0.00 C ATOM 259 O THR A 17 1.000 10.105 3.165 1.00 0.00 O ATOM 260 CB THR A 17 0.240 12.187 5.667 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.593 11.608 6.664 1.00 0.00 O ATOM 262 CG2 THR A 17 0.212 13.708 5.788 1.00 0.00 C ATOM 0 H THR A 17 -1.010 9.962 5.083 1.00 0.00 H new ATOM 0 HA THR A 17 -0.692 12.662 3.759 1.00 0.00 H new ATOM 0 HB THR A 17 1.257 11.821 5.805 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.260 11.855 7.552 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.575 14.001 6.773 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.851 14.146 5.021 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.810 14.065 5.657 1.00 0.00 H new ATOM 270 N CYS A 18 1.679 12.183 2.923 1.00 0.00 N ATOM 271 CA CYS A 18 2.808 11.782 2.043 1.00 0.00 C ATOM 272 C CYS A 18 4.154 12.131 2.695 1.00 0.00 C ATOM 273 O CYS A 18 4.458 13.291 2.887 1.00 0.00 O ATOM 274 CB CYS A 18 2.603 12.624 0.791 1.00 0.00 C ATOM 275 SG CYS A 18 3.908 12.274 -0.413 1.00 0.00 S ATOM 0 H CYS A 18 1.607 13.185 3.100 1.00 0.00 H new ATOM 0 HA CYS A 18 2.826 10.710 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.628 12.409 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.611 13.683 1.050 1.00 0.00 H new ATOM 0 HG CYS A 18 3.442 12.431 -1.616 1.00 0.00 H new ATOM 280 N PRO A 19 4.930 11.120 3.007 1.00 0.00 N ATOM 281 CA PRO A 19 6.256 11.345 3.628 1.00 0.00 C ATOM 282 C PRO A 19 7.203 12.060 2.654 1.00 0.00 C ATOM 283 O PRO A 19 8.319 12.394 3.000 1.00 0.00 O ATOM 284 CB PRO A 19 6.742 9.919 3.907 1.00 0.00 C ATOM 285 CG PRO A 19 5.665 8.925 3.428 1.00 0.00 C ATOM 286 CD PRO A 19 4.527 9.714 2.771 1.00 0.00 C ATOM 0 HA PRO A 19 6.216 11.974 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.684 9.733 3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.931 9.786 4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.093 8.217 2.718 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.286 8.344 4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.440 9.490 1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.562 9.487 3.225 1.00 0.00 H new ATOM 294 N LYS A 20 6.778 12.289 1.438 1.00 0.00 N ATOM 295 CA LYS A 20 7.672 12.970 0.457 1.00 0.00 C ATOM 296 C LYS A 20 7.351 14.467 0.368 1.00 0.00 C ATOM 297 O LYS A 20 8.140 15.300 0.768 1.00 0.00 O ATOM 298 CB LYS A 20 7.395 12.281 -0.881 1.00 0.00 C ATOM 299 CG LYS A 20 8.721 11.944 -1.565 1.00 0.00 C ATOM 300 CD LYS A 20 8.449 11.336 -2.943 1.00 0.00 C ATOM 301 CE LYS A 20 9.736 11.346 -3.771 1.00 0.00 C ATOM 302 NZ LYS A 20 9.462 12.289 -4.891 1.00 0.00 N ATOM 0 H LYS A 20 5.856 12.035 1.084 1.00 0.00 H new ATOM 0 HA LYS A 20 8.720 12.897 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.815 11.372 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.799 12.932 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.328 12.844 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.289 11.244 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.082 10.315 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.671 11.903 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.587 11.676 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.975 10.350 -4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.299 12.351 -5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.651 11.945 -5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.244 13.231 -4.507 1.00 0.00 H new ATOM 316 N CYS A 21 6.209 14.821 -0.162 1.00 0.00 N ATOM 317 CA CYS A 21 5.869 16.271 -0.278 1.00 0.00 C ATOM 318 C CYS A 21 4.939 16.711 0.862 1.00 0.00 C ATOM 319 O CYS A 21 4.623 17.876 1.001 1.00 0.00 O ATOM 320 CB CYS A 21 5.199 16.423 -1.647 1.00 0.00 C ATOM 321 SG CYS A 21 3.498 15.809 -1.585 1.00 0.00 S ATOM 0 H CYS A 21 5.503 14.176 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 21 6.752 16.905 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.204 17.471 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.764 15.873 -2.399 1.00 0.00 H new ATOM 0 HG CYS A 21 3.499 14.565 -1.208 1.00 0.00 H new ATOM 326 N GLY A 22 4.522 15.796 1.699 1.00 0.00 N ATOM 327 CA GLY A 22 3.642 16.176 2.848 1.00 0.00 C ATOM 328 C GLY A 22 2.180 16.294 2.408 1.00 0.00 C ATOM 329 O GLY A 22 1.347 16.796 3.139 1.00 0.00 O ATOM 0 H GLY A 22 4.751 14.804 1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.728 15.430 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.976 17.125 3.268 1.00 0.00 H new ATOM 333 N ASN A 23 1.851 15.841 1.233 1.00 0.00 N ATOM 334 CA ASN A 23 0.434 15.934 0.774 1.00 0.00 C ATOM 335 C ASN A 23 -0.504 15.430 1.874 1.00 0.00 C ATOM 336 O ASN A 23 -0.067 14.943 2.898 1.00 0.00 O ATOM 337 CB ASN A 23 0.352 15.034 -0.459 1.00 0.00 C ATOM 338 CG ASN A 23 -1.055 15.108 -1.054 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.720 14.103 -1.195 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.539 16.265 -1.413 1.00 0.00 N ATOM 0 H ASN A 23 2.497 15.411 0.571 1.00 0.00 H new ATOM 0 HA ASN A 23 0.138 16.958 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.088 15.346 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.590 14.005 -0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.476 16.324 -1.812 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.981 17.110 -1.295 1.00 0.00 H new ATOM 347 N ASP A 24 -1.791 15.545 1.677 1.00 0.00 N ATOM 348 CA ASP A 24 -2.745 15.074 2.722 1.00 0.00 C ATOM 349 C ASP A 24 -3.645 13.962 2.171 1.00 0.00 C ATOM 350 O ASP A 24 -4.553 13.501 2.835 1.00 0.00 O ATOM 351 CB ASP A 24 -3.577 16.305 3.083 1.00 0.00 C ATOM 352 CG ASP A 24 -3.490 16.561 4.589 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.471 15.595 5.334 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.442 17.719 4.971 1.00 0.00 O ATOM 0 H ASP A 24 -2.221 15.943 0.842 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.229 14.659 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.215 17.175 2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.616 16.153 2.789 1.00 0.00 H new ATOM 359 N THR A 25 -3.401 13.514 0.970 1.00 0.00 N ATOM 360 CA THR A 25 -4.254 12.428 0.407 1.00 0.00 C ATOM 361 C THR A 25 -3.449 11.539 -0.543 1.00 0.00 C ATOM 362 O THR A 25 -2.378 11.893 -0.989 1.00 0.00 O ATOM 363 CB THR A 25 -5.362 13.137 -0.362 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.861 14.219 0.411 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.491 12.149 -0.657 1.00 0.00 C ATOM 0 H THR A 25 -2.656 13.848 0.359 1.00 0.00 H new ATOM 0 HA THR A 25 -4.644 11.783 1.194 1.00 0.00 H new ATOM 0 HB THR A 25 -4.964 13.521 -1.301 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.572 14.675 -0.085 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.284 12.656 -1.207 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.105 11.323 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.890 11.762 0.281 1.00 0.00 H new ATOM 373 N ALA A 26 -3.965 10.384 -0.853 1.00 0.00 N ATOM 374 CA ALA A 26 -3.237 9.465 -1.776 1.00 0.00 C ATOM 375 C ALA A 26 -4.183 8.397 -2.334 1.00 0.00 C ATOM 376 O ALA A 26 -5.189 8.074 -1.733 1.00 0.00 O ATOM 377 CB ALA A 26 -2.163 8.814 -0.903 1.00 0.00 C ATOM 0 H ALA A 26 -4.859 10.035 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.818 9.992 -2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.577 8.119 -1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.507 9.585 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.638 8.274 -0.084 1.00 0.00 H new ATOM 383 N TYR A 27 -3.851 7.813 -3.456 1.00 0.00 N ATOM 384 CA TYR A 27 -4.722 6.735 -4.006 1.00 0.00 C ATOM 385 C TYR A 27 -4.420 5.460 -3.223 1.00 0.00 C ATOM 386 O TYR A 27 -3.547 5.451 -2.378 1.00 0.00 O ATOM 387 CB TYR A 27 -4.309 6.562 -5.471 1.00 0.00 C ATOM 388 CG TYR A 27 -4.446 7.869 -6.213 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.676 8.238 -6.770 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.337 8.705 -6.357 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.792 9.448 -7.468 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.448 9.910 -7.053 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.677 10.285 -7.609 1.00 0.00 C ATOM 394 OH TYR A 27 -4.787 11.476 -8.297 1.00 0.00 O ATOM 0 H TYR A 27 -3.023 8.033 -4.010 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.785 6.963 -3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.278 6.211 -5.526 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.930 5.801 -5.943 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.534 7.591 -6.662 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.388 8.418 -5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.741 9.735 -7.897 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.587 10.552 -7.162 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.921 11.934 -8.299 1.00 0.00 H new ATOM 404 N TRP A 28 -5.104 4.383 -3.473 1.00 0.00 N ATOM 405 CA TRP A 28 -4.782 3.157 -2.695 1.00 0.00 C ATOM 406 C TRP A 28 -5.271 1.889 -3.385 1.00 0.00 C ATOM 407 O TRP A 28 -6.357 1.824 -3.926 1.00 0.00 O ATOM 408 CB TRP A 28 -5.497 3.316 -1.357 1.00 0.00 C ATOM 409 CG TRP A 28 -6.976 3.288 -1.577 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.783 4.372 -1.581 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.835 2.136 -1.824 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.083 3.961 -1.814 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.166 2.591 -1.971 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.589 0.755 -1.934 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.218 1.707 -2.217 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.646 -0.138 -2.182 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.957 0.338 -2.323 1.00 0.00 C ATOM 0 H TRP A 28 -5.852 4.296 -4.162 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.702 3.053 -2.589 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.204 2.515 -0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.206 4.255 -0.886 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.465 5.393 -1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.883 4.592 -1.864 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.582 0.379 -1.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.226 2.078 -2.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.447 -1.196 -2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.765 -0.353 -2.513 1.00 0.00 H new ATOM 428 N TRP A 29 -4.470 0.871 -3.318 1.00 0.00 N ATOM 429 CA TRP A 29 -4.833 -0.441 -3.906 1.00 0.00 C ATOM 430 C TRP A 29 -4.017 -1.511 -3.181 1.00 0.00 C ATOM 431 O TRP A 29 -3.114 -1.197 -2.429 1.00 0.00 O ATOM 432 CB TRP A 29 -4.461 -0.356 -5.385 1.00 0.00 C ATOM 433 CG TRP A 29 -2.994 -0.131 -5.517 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.083 -1.093 -5.773 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.257 1.116 -5.402 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.827 -0.514 -5.827 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.885 0.849 -5.604 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.647 2.440 -5.145 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.072 1.865 -5.552 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.691 3.464 -5.091 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.335 3.179 -5.294 1.00 0.00 C ATOM 0 H TRP A 29 -3.555 0.894 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.890 -0.689 -3.805 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.746 -1.276 -5.896 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.009 0.457 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.298 -2.142 -5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 29 0.034 -1.029 -6.009 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.690 2.671 -4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.116 1.639 -5.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.002 4.479 -4.892 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.396 3.973 -5.251 1.00 0.00 H new ATOM 452 N GLU A 30 -4.318 -2.758 -3.371 1.00 0.00 N ATOM 453 CA GLU A 30 -3.544 -3.809 -2.653 1.00 0.00 C ATOM 454 C GLU A 30 -2.512 -4.445 -3.585 1.00 0.00 C ATOM 455 O GLU A 30 -2.610 -4.352 -4.793 1.00 0.00 O ATOM 456 CB GLU A 30 -4.584 -4.843 -2.226 1.00 0.00 C ATOM 457 CG GLU A 30 -5.227 -5.458 -3.469 1.00 0.00 C ATOM 458 CD GLU A 30 -6.750 -5.383 -3.347 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.269 -5.878 -2.360 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.369 -4.831 -4.241 1.00 0.00 O ATOM 0 H GLU A 30 -5.058 -3.098 -3.985 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.994 -3.404 -1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.114 -5.620 -1.623 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.346 -4.374 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.897 -4.928 -4.362 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.911 -6.495 -3.579 1.00 0.00 H new ATOM 622 N ILE A 42 -1.050 -2.805 0.970 1.00 0.00 N ATOM 623 CA ILE A 42 -1.785 -1.732 0.244 1.00 0.00 C ATOM 624 C ILE A 42 -0.852 -0.552 -0.027 1.00 0.00 C ATOM 625 O ILE A 42 -0.283 0.022 0.881 1.00 0.00 O ATOM 626 CB ILE A 42 -2.907 -1.309 1.190 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.012 -2.372 1.187 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.480 0.041 0.741 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.854 -2.245 -0.085 1.00 0.00 C ATOM 0 HA ILE A 42 -2.167 -2.072 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.510 -1.210 2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.571 -3.367 1.244 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.645 -2.253 2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.280 0.340 1.418 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.692 0.794 0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.876 -0.050 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.637 -3.003 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.308 -1.255 -0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.217 -2.386 -0.958 1.00 0.00 H new ATOM 641 N PHE A 43 -0.693 -0.175 -1.264 1.00 0.00 N ATOM 642 CA PHE A 43 0.198 0.976 -1.574 1.00 0.00 C ATOM 643 C PHE A 43 -0.627 2.260 -1.624 1.00 0.00 C ATOM 644 O PHE A 43 -1.779 2.256 -2.012 1.00 0.00 O ATOM 645 CB PHE A 43 0.810 0.665 -2.937 1.00 0.00 C ATOM 646 CG PHE A 43 1.904 -0.362 -2.774 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.617 -1.604 -2.196 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.206 -0.071 -3.197 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.631 -2.556 -2.043 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.220 -1.024 -3.044 1.00 0.00 C ATOM 651 CZ PHE A 43 3.933 -2.266 -2.468 1.00 0.00 C ATOM 0 H PHE A 43 -1.139 -0.612 -2.071 1.00 0.00 H new ATOM 0 HA PHE A 43 0.973 1.119 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.043 0.291 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.213 1.574 -3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.613 -1.828 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.428 0.888 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.409 -3.514 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.225 -0.800 -3.371 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.716 -3.001 -2.351 1.00 0.00 H new ATOM 661 N TYR A 44 -0.056 3.353 -1.213 1.00 0.00 N ATOM 662 CA TYR A 44 -0.818 4.634 -1.212 1.00 0.00 C ATOM 663 C TYR A 44 -0.118 5.699 -2.057 1.00 0.00 C ATOM 664 O TYR A 44 0.889 6.244 -1.656 1.00 0.00 O ATOM 665 CB TYR A 44 -0.807 5.073 0.239 1.00 0.00 C ATOM 666 CG TYR A 44 -1.763 4.245 1.055 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.055 3.981 0.587 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.356 3.765 2.301 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.940 3.232 1.375 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.237 3.022 3.088 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.530 2.754 2.627 1.00 0.00 C ATOM 672 OH TYR A 44 -4.402 2.020 3.405 1.00 0.00 O ATOM 0 H TYR A 44 0.905 3.418 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.818 4.504 -1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.200 4.979 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.081 6.126 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.369 4.353 -0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.357 3.969 2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.937 3.023 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.920 2.654 4.053 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.959 1.765 4.241 1.00 0.00 H new ATOM 682 N LYS A 45 -0.659 6.021 -3.200 1.00 0.00 N ATOM 683 CA LYS A 45 -0.031 7.079 -4.052 1.00 0.00 C ATOM 684 C LYS A 45 -0.576 8.467 -3.685 1.00 0.00 C ATOM 685 O LYS A 45 -1.693 8.812 -4.009 1.00 0.00 O ATOM 686 CB LYS A 45 -0.404 6.729 -5.495 1.00 0.00 C ATOM 687 CG LYS A 45 0.840 6.339 -6.284 1.00 0.00 C ATOM 688 CD LYS A 45 0.692 6.827 -7.722 1.00 0.00 C ATOM 689 CE LYS A 45 1.806 7.829 -8.037 1.00 0.00 C ATOM 690 NZ LYS A 45 2.049 7.690 -9.499 1.00 0.00 N ATOM 0 H LYS A 45 -1.506 5.601 -3.583 1.00 0.00 H new ATOM 0 HA LYS A 45 1.049 7.113 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.120 5.908 -5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.891 7.581 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.728 6.777 -5.828 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.973 5.257 -6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.741 5.984 -8.411 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.283 7.295 -7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.506 8.845 -7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.707 7.610 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.801 8.347 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.340 6.714 -9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.176 7.912 -10.019 1.00 0.00 H new ATOM 704 N CYS A 46 0.214 9.265 -3.018 1.00 0.00 N ATOM 705 CA CYS A 46 -0.244 10.634 -2.637 1.00 0.00 C ATOM 706 C CYS A 46 -0.825 11.350 -3.866 1.00 0.00 C ATOM 707 O CYS A 46 -0.450 11.078 -4.990 1.00 0.00 O ATOM 708 CB CYS A 46 1.033 11.316 -2.104 1.00 0.00 C ATOM 709 SG CYS A 46 1.166 13.042 -2.654 1.00 0.00 S ATOM 0 H CYS A 46 1.160 9.028 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.039 10.643 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.034 11.282 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.908 10.760 -2.441 1.00 0.00 H new ATOM 0 HG CYS A 46 2.380 13.277 -3.056 1.00 0.00 H new ATOM 715 N THR A 47 -1.739 12.259 -3.657 1.00 0.00 N ATOM 716 CA THR A 47 -2.348 12.988 -4.807 1.00 0.00 C ATOM 717 C THR A 47 -1.696 14.364 -4.970 1.00 0.00 C ATOM 718 O THR A 47 -2.362 15.381 -4.977 1.00 0.00 O ATOM 719 CB THR A 47 -3.827 13.136 -4.444 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.955 14.034 -3.350 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.399 11.772 -4.057 1.00 0.00 C ATOM 0 H THR A 47 -2.091 12.529 -2.738 1.00 0.00 H new ATOM 0 HA THR A 47 -2.209 12.459 -5.750 1.00 0.00 H new ATOM 0 HB THR A 47 -4.375 13.526 -5.302 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.583 14.906 -3.597 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.453 11.879 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.299 11.084 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.853 11.379 -3.199 1.00 0.00 H new ATOM 729 N LYS A 48 -0.399 14.403 -5.104 1.00 0.00 N ATOM 730 CA LYS A 48 0.294 15.712 -5.270 1.00 0.00 C ATOM 731 C LYS A 48 1.605 15.518 -6.034 1.00 0.00 C ATOM 732 O LYS A 48 1.743 15.937 -7.166 1.00 0.00 O ATOM 733 CB LYS A 48 0.568 16.203 -3.848 1.00 0.00 C ATOM 734 CG LYS A 48 1.004 17.668 -3.889 1.00 0.00 C ATOM 735 CD LYS A 48 -0.084 18.543 -3.262 1.00 0.00 C ATOM 736 CE LYS A 48 -0.371 19.736 -4.177 1.00 0.00 C ATOM 737 NZ LYS A 48 0.779 20.662 -3.976 1.00 0.00 N ATOM 0 H LYS A 48 0.211 13.585 -5.106 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.303 16.427 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.328 16.096 -3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.345 15.594 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.943 17.794 -3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.184 17.976 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.993 17.960 -3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.237 18.893 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.449 19.425 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.314 20.216 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.431 21.575 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.440 20.250 -3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.269 20.808 -4.881 1.00 0.00 H new ATOM 751 N CYS A 49 2.567 14.882 -5.425 1.00 0.00 N ATOM 752 CA CYS A 49 3.866 14.657 -6.120 1.00 0.00 C ATOM 753 C CYS A 49 3.838 13.318 -6.858 1.00 0.00 C ATOM 754 O CYS A 49 4.585 13.093 -7.790 1.00 0.00 O ATOM 755 CB CYS A 49 4.913 14.639 -5.007 1.00 0.00 C ATOM 756 SG CYS A 49 4.706 13.144 -4.008 1.00 0.00 S ATOM 0 H CYS A 49 2.510 14.509 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 49 4.080 15.425 -6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.915 14.667 -5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.809 15.525 -4.381 1.00 0.00 H new ATOM 0 HG CYS A 49 4.881 13.433 -2.753 1.00 0.00 H new ATOM 762 N GLY A 50 2.975 12.432 -6.452 1.00 0.00 N ATOM 763 CA GLY A 50 2.887 11.108 -7.130 1.00 0.00 C ATOM 764 C GLY A 50 3.870 10.126 -6.488 1.00 0.00 C ATOM 765 O GLY A 50 4.803 9.670 -7.119 1.00 0.00 O ATOM 0 H GLY A 50 2.324 12.566 -5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.871 10.719 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.110 11.218 -8.191 1.00 0.00 H new ATOM 769 N HIS A 51 3.665 9.785 -5.245 1.00 0.00 N ATOM 770 CA HIS A 51 4.585 8.822 -4.575 1.00 0.00 C ATOM 771 C HIS A 51 3.762 7.762 -3.848 1.00 0.00 C ATOM 772 O HIS A 51 2.749 8.064 -3.249 1.00 0.00 O ATOM 773 CB HIS A 51 5.390 9.655 -3.578 1.00 0.00 C ATOM 774 CG HIS A 51 6.241 8.744 -2.735 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.124 7.833 -3.295 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.358 8.591 -1.374 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.728 7.180 -2.285 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.297 7.603 -1.094 1.00 0.00 N ATOM 0 H HIS A 51 2.901 10.131 -4.665 1.00 0.00 H new ATOM 0 HA HIS A 51 5.238 8.307 -5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.019 10.369 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.718 10.232 -2.944 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.805 9.152 -0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.471 6.408 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.593 7.273 -0.175 1.00 0.00 H new ATOM 786 N THR A 52 4.166 6.523 -3.893 1.00 0.00 N ATOM 787 CA THR A 52 3.364 5.481 -3.195 1.00 0.00 C ATOM 788 C THR A 52 4.214 4.669 -2.227 1.00 0.00 C ATOM 789 O THR A 52 5.298 4.223 -2.549 1.00 0.00 O ATOM 790 CB THR A 52 2.811 4.572 -4.291 1.00 0.00 C ATOM 791 OG1 THR A 52 2.389 3.346 -3.711 1.00 0.00 O ATOM 792 CG2 THR A 52 3.893 4.296 -5.329 1.00 0.00 C ATOM 0 H THR A 52 5.002 6.191 -4.374 1.00 0.00 H new ATOM 0 HA THR A 52 2.574 5.942 -2.603 1.00 0.00 H new ATOM 0 HB THR A 52 1.967 5.062 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.548 3.061 -4.125 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.493 3.647 -6.108 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.220 5.236 -5.772 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.741 3.807 -4.850 1.00 0.00 H new ATOM 800 N TRP A 53 3.707 4.448 -1.049 1.00 0.00 N ATOM 801 CA TRP A 53 4.455 3.632 -0.057 1.00 0.00 C ATOM 802 C TRP A 53 3.628 2.381 0.257 1.00 0.00 C ATOM 803 O TRP A 53 2.858 1.928 -0.565 1.00 0.00 O ATOM 804 CB TRP A 53 4.626 4.526 1.177 1.00 0.00 C ATOM 805 CG TRP A 53 3.325 5.178 1.527 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.499 4.777 2.520 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.693 6.339 0.912 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.398 5.615 2.550 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.472 6.592 1.577 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.056 7.186 -0.152 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.640 7.646 1.203 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.218 8.249 -0.530 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.012 8.476 0.148 1.00 0.00 C ATOM 0 H TRP A 53 2.804 4.798 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 53 5.430 3.302 -0.415 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.982 3.932 2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.382 5.287 0.982 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.670 3.940 3.181 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.626 5.522 3.210 1.00 0.00 H new ATOM 0 HE3 TRP A 53 3.983 7.018 -0.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.288 7.818 1.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.505 8.894 -1.347 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.372 9.294 -0.148 1.00 0.00 H new ATOM 824 N ARG A 54 3.767 1.812 1.421 1.00 0.00 N ATOM 825 CA ARG A 54 2.965 0.593 1.732 1.00 0.00 C ATOM 826 C ARG A 54 2.420 0.650 3.160 1.00 0.00 C ATOM 827 O ARG A 54 3.056 1.160 4.061 1.00 0.00 O ATOM 828 CB ARG A 54 3.938 -0.575 1.572 1.00 0.00 C ATOM 829 CG ARG A 54 5.145 -0.364 2.487 1.00 0.00 C ATOM 830 CD ARG A 54 6.202 -1.431 2.192 1.00 0.00 C ATOM 831 NE ARG A 54 7.156 -1.354 3.333 1.00 0.00 N ATOM 832 CZ ARG A 54 7.634 -2.449 3.858 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.206 -3.341 3.095 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.541 -2.653 5.144 1.00 0.00 N ATOM 0 H ARG A 54 4.391 2.131 2.162 1.00 0.00 H new ATOM 0 HA ARG A 54 2.100 0.498 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.441 -1.513 1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.264 -0.651 0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.563 0.630 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.837 -0.420 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.753 -2.422 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.704 -1.238 1.244 1.00 0.00 H new ATOM 0 HE ARG A 54 7.436 -0.446 3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.279 -3.181 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.580 -4.197 3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.094 -1.956 5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.915 -3.509 5.553 1.00 0.00 H new