USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=15 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 29:sc= -0.758 USER MOD Set 1.2: A 21 CYS SG : rot -53:sc= -1.47! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.98! C(o=-15!,f=-17!) USER MOD Set 1.4: A 46 CYS SG : rot 167:sc= -4.32! USER MOD Set 1.5: A 47 THR OG1 : rot 63:sc= 0.962 USER MOD Set 1.6: A 49 CYS SG : rot -59:sc= -1.51! USER MOD Set 1.7: A 51 HIS :FLIP no HD1:sc= -2.57 F(o=-17!,f=-15) USER MOD Set 2.1: A 45 LYS NZ :NH3+ -129:sc=-0.00376 (180deg=-1.11) USER MOD Set 2.2: A 52 THR OG1 : rot 150:sc= -4.35! USER MOD Single : A 13 THR OG1 : rot -33:sc= 0.637 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= -0.137 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 48 LYS NZ :NH3+ 140:sc= -0.236 (180deg=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.548 6.784 -3.550 1.00 0.00 N ATOM 188 CA THR A 13 -8.390 7.319 -2.780 1.00 0.00 C ATOM 189 C THR A 13 -8.703 7.322 -1.283 1.00 0.00 C ATOM 190 O THR A 13 -9.847 7.275 -0.875 1.00 0.00 O ATOM 191 CB THR A 13 -8.199 8.749 -3.287 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.465 9.378 -3.416 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.500 8.719 -4.646 1.00 0.00 C ATOM 0 HA THR A 13 -7.493 6.714 -2.917 1.00 0.00 H new ATOM 0 HB THR A 13 -7.588 9.308 -2.579 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.135 8.713 -3.679 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.364 9.738 -5.008 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.528 8.237 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.109 8.160 -5.356 1.00 0.00 H new ATOM 201 N THR A 14 -7.692 7.378 -0.462 1.00 0.00 N ATOM 202 CA THR A 14 -7.920 7.387 1.009 1.00 0.00 C ATOM 203 C THR A 14 -7.247 8.609 1.625 1.00 0.00 C ATOM 204 O THR A 14 -6.276 9.120 1.104 1.00 0.00 O ATOM 205 CB THR A 14 -7.268 6.102 1.522 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.548 5.951 2.906 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.755 6.177 1.310 1.00 0.00 C ATOM 0 H THR A 14 -6.714 7.418 -0.748 1.00 0.00 H new ATOM 0 HA THR A 14 -8.978 7.434 1.267 1.00 0.00 H new ATOM 0 HB THR A 14 -7.667 5.247 0.976 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.132 5.127 3.236 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.291 5.261 1.676 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.542 6.293 0.247 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.353 7.031 1.856 1.00 0.00 H new ATOM 215 N LYS A 15 -7.746 9.085 2.728 1.00 0.00 N ATOM 216 CA LYS A 15 -7.118 10.276 3.360 1.00 0.00 C ATOM 217 C LYS A 15 -5.873 9.860 4.143 1.00 0.00 C ATOM 218 O LYS A 15 -5.953 9.323 5.229 1.00 0.00 O ATOM 219 CB LYS A 15 -8.184 10.844 4.298 1.00 0.00 C ATOM 220 CG LYS A 15 -9.313 11.465 3.474 1.00 0.00 C ATOM 221 CD LYS A 15 -10.225 10.359 2.940 1.00 0.00 C ATOM 222 CE LYS A 15 -11.584 10.954 2.562 1.00 0.00 C ATOM 223 NZ LYS A 15 -12.524 9.799 2.569 1.00 0.00 N ATOM 0 H LYS A 15 -8.556 8.705 3.217 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.798 11.013 2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.579 10.054 4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.743 11.595 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.887 12.159 4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.899 12.040 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.769 9.886 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.353 9.583 3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.892 11.719 3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.548 11.428 1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.479 10.127 2.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.209 9.091 1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.542 9.372 3.517 1.00 0.00 H new ATOM 237 N ILE A 16 -4.723 10.121 3.594 1.00 0.00 N ATOM 238 CA ILE A 16 -3.453 9.767 4.284 1.00 0.00 C ATOM 239 C ILE A 16 -2.426 10.852 3.982 1.00 0.00 C ATOM 240 O ILE A 16 -2.662 11.715 3.165 1.00 0.00 O ATOM 241 CB ILE A 16 -3.031 8.417 3.697 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.020 7.755 4.633 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.393 8.613 2.318 1.00 0.00 C ATOM 244 CD1 ILE A 16 -1.943 6.262 4.320 1.00 0.00 C ATOM 0 H ILE A 16 -4.606 10.570 2.686 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.552 9.696 5.367 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.912 7.784 3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.039 8.215 4.511 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.316 7.906 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.098 7.645 1.913 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.113 9.083 1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.514 9.251 2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.223 5.787 4.986 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.924 5.809 4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.628 6.123 3.286 1.00 0.00 H new ATOM 256 N THR A 17 -1.299 10.846 4.626 1.00 0.00 N ATOM 257 CA THR A 17 -0.314 11.924 4.336 1.00 0.00 C ATOM 258 C THR A 17 0.860 11.412 3.507 1.00 0.00 C ATOM 259 O THR A 17 1.091 10.225 3.384 1.00 0.00 O ATOM 260 CB THR A 17 0.162 12.423 5.695 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.779 12.057 6.694 1.00 0.00 O ATOM 262 CG2 THR A 17 0.290 13.943 5.636 1.00 0.00 C ATOM 0 H THR A 17 -1.018 10.160 5.326 1.00 0.00 H new ATOM 0 HA THR A 17 -0.770 12.719 3.746 1.00 0.00 H new ATOM 0 HB THR A 17 1.126 11.979 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.470 12.377 7.567 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.630 14.317 6.602 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.011 14.218 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.679 14.381 5.398 1.00 0.00 H new ATOM 270 N CYS A 18 1.593 12.320 2.927 1.00 0.00 N ATOM 271 CA CYS A 18 2.754 11.935 2.084 1.00 0.00 C ATOM 272 C CYS A 18 4.058 12.485 2.684 1.00 0.00 C ATOM 273 O CYS A 18 4.295 13.676 2.641 1.00 0.00 O ATOM 274 CB CYS A 18 2.464 12.604 0.746 1.00 0.00 C ATOM 275 SG CYS A 18 3.873 12.391 -0.369 1.00 0.00 S ATOM 0 H CYS A 18 1.434 13.325 3.003 1.00 0.00 H new ATOM 0 HA CYS A 18 2.880 10.855 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.568 12.172 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.265 13.665 0.896 1.00 0.00 H new ATOM 0 HG CYS A 18 4.493 11.286 -0.079 1.00 0.00 H new ATOM 280 N PRO A 19 4.869 11.604 3.218 1.00 0.00 N ATOM 281 CA PRO A 19 6.158 12.022 3.821 1.00 0.00 C ATOM 282 C PRO A 19 7.075 12.655 2.764 1.00 0.00 C ATOM 283 O PRO A 19 8.120 13.189 3.080 1.00 0.00 O ATOM 284 CB PRO A 19 6.740 10.695 4.323 1.00 0.00 C ATOM 285 CG PRO A 19 5.755 9.560 3.984 1.00 0.00 C ATOM 286 CD PRO A 19 4.544 10.158 3.257 1.00 0.00 C ATOM 0 HA PRO A 19 6.048 12.772 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.707 10.507 3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.908 10.740 5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.241 8.813 3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.436 9.052 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.427 9.742 2.256 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.615 9.966 3.793 1.00 0.00 H new ATOM 294 N LYS A 20 6.697 12.597 1.514 1.00 0.00 N ATOM 295 CA LYS A 20 7.554 13.192 0.449 1.00 0.00 C ATOM 296 C LYS A 20 7.273 14.690 0.304 1.00 0.00 C ATOM 297 O LYS A 20 8.134 15.516 0.536 1.00 0.00 O ATOM 298 CB LYS A 20 7.165 12.451 -0.831 1.00 0.00 C ATOM 299 CG LYS A 20 8.426 11.911 -1.509 1.00 0.00 C ATOM 300 CD LYS A 20 8.657 12.655 -2.825 1.00 0.00 C ATOM 301 CE LYS A 20 8.281 11.748 -3.998 1.00 0.00 C ATOM 302 NZ LYS A 20 9.521 11.645 -4.815 1.00 0.00 N ATOM 0 H LYS A 20 5.834 12.164 1.186 1.00 0.00 H new ATOM 0 HA LYS A 20 8.615 13.093 0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.485 11.632 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.635 13.123 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.287 12.037 -0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.321 10.842 -1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.059 13.566 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.701 12.957 -2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.954 10.768 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.460 12.171 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.344 11.038 -5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.804 12.592 -5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.283 11.233 -4.239 1.00 0.00 H new ATOM 316 N CYS A 21 6.079 15.048 -0.080 1.00 0.00 N ATOM 317 CA CYS A 21 5.757 16.496 -0.241 1.00 0.00 C ATOM 318 C CYS A 21 4.808 16.961 0.871 1.00 0.00 C ATOM 319 O CYS A 21 4.496 18.129 0.982 1.00 0.00 O ATOM 320 CB CYS A 21 5.097 16.610 -1.619 1.00 0.00 C ATOM 321 SG CYS A 21 3.418 15.940 -1.559 1.00 0.00 S ATOM 0 H CYS A 21 5.315 14.405 -0.289 1.00 0.00 H new ATOM 0 HA CYS A 21 6.643 17.126 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.070 17.653 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.687 16.070 -2.359 1.00 0.00 H new ATOM 0 HG CYS A 21 3.449 14.733 -1.078 1.00 0.00 H new ATOM 326 N GLY A 22 4.361 16.059 1.705 1.00 0.00 N ATOM 327 CA GLY A 22 3.449 16.459 2.817 1.00 0.00 C ATOM 328 C GLY A 22 1.994 16.439 2.345 1.00 0.00 C ATOM 329 O GLY A 22 1.111 16.944 3.009 1.00 0.00 O ATOM 0 H GLY A 22 4.587 15.065 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.574 15.780 3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.710 17.457 3.169 1.00 0.00 H new ATOM 333 N ASN A 23 1.730 15.860 1.207 1.00 0.00 N ATOM 334 CA ASN A 23 0.326 15.814 0.707 1.00 0.00 C ATOM 335 C ASN A 23 -0.612 15.354 1.825 1.00 0.00 C ATOM 336 O ASN A 23 -0.178 14.910 2.870 1.00 0.00 O ATOM 337 CB ASN A 23 0.340 14.795 -0.433 1.00 0.00 C ATOM 338 CG ASN A 23 -0.974 14.867 -1.216 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.494 13.856 -1.639 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.534 16.024 -1.435 1.00 0.00 N ATOM 0 H ASN A 23 2.423 15.418 0.603 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.026 16.790 0.373 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.181 14.993 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.480 13.791 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.407 16.077 -1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.099 16.876 -1.081 1.00 0.00 H new ATOM 347 N ASP A 24 -1.893 15.455 1.613 1.00 0.00 N ATOM 348 CA ASP A 24 -2.856 15.023 2.663 1.00 0.00 C ATOM 349 C ASP A 24 -3.668 13.820 2.174 1.00 0.00 C ATOM 350 O ASP A 24 -4.444 13.240 2.909 1.00 0.00 O ATOM 351 CB ASP A 24 -3.765 16.231 2.887 1.00 0.00 C ATOM 352 CG ASP A 24 -4.392 16.148 4.280 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.437 15.057 4.822 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.817 17.177 4.779 1.00 0.00 O ATOM 0 H ASP A 24 -2.315 15.818 0.758 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.356 14.714 3.581 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.192 17.153 2.789 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.545 16.258 2.127 1.00 0.00 H new ATOM 359 N THR A 25 -3.492 13.427 0.943 1.00 0.00 N ATOM 360 CA THR A 25 -4.261 12.256 0.439 1.00 0.00 C ATOM 361 C THR A 25 -3.426 11.421 -0.530 1.00 0.00 C ATOM 362 O THR A 25 -2.372 11.825 -0.977 1.00 0.00 O ATOM 363 CB THR A 25 -5.469 12.838 -0.287 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.166 13.721 0.581 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.392 11.700 -0.718 1.00 0.00 C ATOM 0 H THR A 25 -2.857 13.860 0.272 1.00 0.00 H new ATOM 0 HA THR A 25 -4.548 11.597 1.258 1.00 0.00 H new ATOM 0 HB THR A 25 -5.138 13.390 -1.167 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.941 14.096 0.113 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.258 12.111 -1.238 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.853 11.028 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.725 11.149 0.161 1.00 0.00 H new ATOM 373 N ALA A 26 -3.902 10.255 -0.858 1.00 0.00 N ATOM 374 CA ALA A 26 -3.155 9.373 -1.803 1.00 0.00 C ATOM 375 C ALA A 26 -4.079 8.282 -2.358 1.00 0.00 C ATOM 376 O ALA A 26 -5.041 7.896 -1.724 1.00 0.00 O ATOM 377 CB ALA A 26 -2.042 8.750 -0.960 1.00 0.00 C ATOM 0 H ALA A 26 -4.781 9.870 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.765 9.923 -2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.443 8.085 -1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.407 9.538 -0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.481 8.182 -0.140 1.00 0.00 H new ATOM 383 N TYR A 27 -3.781 7.756 -3.517 1.00 0.00 N ATOM 384 CA TYR A 27 -4.636 6.662 -4.067 1.00 0.00 C ATOM 385 C TYR A 27 -4.251 5.368 -3.356 1.00 0.00 C ATOM 386 O TYR A 27 -3.098 5.161 -3.031 1.00 0.00 O ATOM 387 CB TYR A 27 -4.298 6.564 -5.558 1.00 0.00 C ATOM 388 CG TYR A 27 -4.378 7.927 -6.203 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.602 8.406 -6.685 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.225 8.705 -6.329 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.669 9.667 -7.289 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.289 9.963 -6.933 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.512 10.446 -7.414 1.00 0.00 C ATOM 394 OH TYR A 27 -4.577 11.689 -8.011 1.00 0.00 O ATOM 0 H TYR A 27 -2.992 8.032 -4.101 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.701 6.845 -3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.297 6.152 -5.685 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.989 5.880 -6.050 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.493 7.803 -6.591 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.281 8.333 -5.958 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.613 10.039 -7.659 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.396 10.563 -7.029 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.686 12.097 -8.016 1.00 0.00 H new ATOM 404 N TRP A 28 -5.182 4.502 -3.082 1.00 0.00 N ATOM 405 CA TRP A 28 -4.800 3.257 -2.363 1.00 0.00 C ATOM 406 C TRP A 28 -5.413 2.011 -2.992 1.00 0.00 C ATOM 407 O TRP A 28 -6.531 2.009 -3.467 1.00 0.00 O ATOM 408 CB TRP A 28 -5.341 3.426 -0.949 1.00 0.00 C ATOM 409 CG TRP A 28 -6.834 3.345 -0.979 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.664 4.393 -1.173 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.682 2.172 -0.825 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.971 3.940 -1.137 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.033 2.577 -0.927 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.414 0.809 -0.606 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.082 1.663 -0.816 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.465 -0.115 -0.495 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.797 0.312 -0.599 1.00 0.00 C ATOM 0 H TRP A 28 -6.170 4.597 -3.318 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.719 3.118 -2.397 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.936 2.652 -0.297 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.025 4.385 -0.539 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.358 5.417 -1.330 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.788 4.540 -1.252 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.392 0.471 -0.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.106 1.997 -0.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.247 -1.160 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.602 -0.403 -0.511 1.00 0.00 H new ATOM 428 N TRP A 29 -4.679 0.942 -2.950 1.00 0.00 N ATOM 429 CA TRP A 29 -5.169 -0.352 -3.486 1.00 0.00 C ATOM 430 C TRP A 29 -4.341 -1.466 -2.853 1.00 0.00 C ATOM 431 O TRP A 29 -3.355 -1.206 -2.193 1.00 0.00 O ATOM 432 CB TRP A 29 -4.964 -0.285 -4.997 1.00 0.00 C ATOM 433 CG TRP A 29 -3.511 -0.138 -5.302 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.692 -1.145 -5.674 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.694 1.067 -5.270 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.422 -0.636 -5.879 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.373 0.725 -5.641 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.969 2.410 -4.958 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.360 1.683 -5.700 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.955 3.375 -5.016 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.653 3.015 -5.386 1.00 0.00 C ATOM 0 H TRP A 29 -3.738 0.909 -2.558 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.218 -0.545 -3.263 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.354 -1.188 -5.467 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.519 0.556 -5.412 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.981 -2.179 -5.792 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.621 -1.196 -6.170 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.969 2.700 -4.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.642 1.399 -5.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.179 4.403 -4.774 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.124 3.764 -5.429 1.00 0.00 H new ATOM 452 N GLU A 30 -4.722 -2.695 -3.022 1.00 0.00 N ATOM 453 CA GLU A 30 -3.935 -3.790 -2.392 1.00 0.00 C ATOM 454 C GLU A 30 -3.184 -4.592 -3.460 1.00 0.00 C ATOM 455 O GLU A 30 -3.585 -4.646 -4.606 1.00 0.00 O ATOM 456 CB GLU A 30 -4.972 -4.667 -1.692 1.00 0.00 C ATOM 457 CG GLU A 30 -5.763 -5.457 -2.737 1.00 0.00 C ATOM 458 CD GLU A 30 -6.824 -6.309 -2.038 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.444 -5.807 -1.114 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.000 -7.447 -2.440 1.00 0.00 O ATOM 0 H GLU A 30 -5.535 -2.991 -3.562 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.184 -3.411 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.479 -5.351 -1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.647 -4.048 -1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.237 -4.774 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.091 -6.094 -3.312 1.00 0.00 H new ATOM 622 N ILE A 42 -1.022 -2.855 0.886 1.00 0.00 N ATOM 623 CA ILE A 42 -1.748 -1.751 0.195 1.00 0.00 C ATOM 624 C ILE A 42 -0.778 -0.627 -0.174 1.00 0.00 C ATOM 625 O ILE A 42 -0.099 -0.079 0.670 1.00 0.00 O ATOM 626 CB ILE A 42 -2.778 -1.255 1.213 1.00 0.00 C ATOM 627 CG1 ILE A 42 -3.956 -2.231 1.258 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.283 0.135 0.810 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.580 -3.450 2.103 1.00 0.00 C ATOM 0 HA ILE A 42 -2.216 -2.083 -0.732 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.311 -1.195 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.833 -1.740 1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.221 -2.544 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.016 0.481 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.445 0.831 0.778 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.748 0.082 -0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.420 -4.144 2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.715 -3.946 1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.336 -3.129 3.116 1.00 0.00 H new ATOM 641 N PHE A 43 -0.717 -0.268 -1.426 1.00 0.00 N ATOM 642 CA PHE A 43 0.199 0.831 -1.833 1.00 0.00 C ATOM 643 C PHE A 43 -0.563 2.155 -1.837 1.00 0.00 C ATOM 644 O PHE A 43 -1.664 2.249 -2.345 1.00 0.00 O ATOM 645 CB PHE A 43 0.672 0.472 -3.242 1.00 0.00 C ATOM 646 CG PHE A 43 1.799 -0.529 -3.153 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.538 -1.842 -2.742 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.104 -0.143 -3.477 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.584 -2.770 -2.658 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.150 -1.070 -3.394 1.00 0.00 C ATOM 651 CZ PHE A 43 3.889 -2.384 -2.984 1.00 0.00 C ATOM 0 H PHE A 43 -1.260 -0.687 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 43 1.042 0.943 -1.152 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.154 0.056 -3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.007 1.368 -3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.531 -2.139 -2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.305 0.871 -3.791 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.383 -3.783 -2.342 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.157 -0.772 -3.646 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.695 -3.099 -2.919 1.00 0.00 H new ATOM 661 N TYR A 44 0.010 3.172 -1.262 1.00 0.00 N ATOM 662 CA TYR A 44 -0.681 4.491 -1.214 1.00 0.00 C ATOM 663 C TYR A 44 0.016 5.495 -2.129 1.00 0.00 C ATOM 664 O TYR A 44 1.144 5.879 -1.890 1.00 0.00 O ATOM 665 CB TYR A 44 -0.539 4.948 0.231 1.00 0.00 C ATOM 666 CG TYR A 44 -1.514 4.213 1.111 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.862 4.117 0.751 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.062 3.644 2.302 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.759 3.445 1.591 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.956 2.976 3.143 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.306 2.876 2.788 1.00 0.00 C ATOM 672 OH TYR A 44 -4.190 2.218 3.618 1.00 0.00 O ATOM 0 H TYR A 44 0.930 3.148 -0.821 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.719 4.417 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.479 4.770 0.577 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.716 6.021 0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.210 4.559 -0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.020 3.720 2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.800 3.366 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.606 2.537 4.066 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.712 1.882 4.405 1.00 0.00 H new ATOM 682 N LYS A 45 -0.639 5.941 -3.162 1.00 0.00 N ATOM 683 CA LYS A 45 0.013 6.935 -4.058 1.00 0.00 C ATOM 684 C LYS A 45 -0.483 8.348 -3.749 1.00 0.00 C ATOM 685 O LYS A 45 -1.606 8.706 -4.041 1.00 0.00 O ATOM 686 CB LYS A 45 -0.360 6.529 -5.482 1.00 0.00 C ATOM 687 CG LYS A 45 0.884 6.019 -6.202 1.00 0.00 C ATOM 688 CD LYS A 45 0.503 5.565 -7.610 1.00 0.00 C ATOM 689 CE LYS A 45 1.761 5.474 -8.478 1.00 0.00 C ATOM 690 NZ LYS A 45 2.351 4.143 -8.164 1.00 0.00 N ATOM 0 H LYS A 45 -1.586 5.665 -3.423 1.00 0.00 H new ATOM 0 HA LYS A 45 1.094 6.945 -3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.127 5.754 -5.463 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.781 7.380 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.637 6.806 -6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.325 5.191 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.007 4.596 -7.569 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.205 6.267 -8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.517 5.557 -9.537 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.459 6.279 -8.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.357 4.256 -7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.850 3.723 -7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.258 3.518 -8.990 1.00 0.00 H new ATOM 704 N CYS A 46 0.358 9.153 -3.168 1.00 0.00 N ATOM 705 CA CYS A 46 -0.045 10.553 -2.846 1.00 0.00 C ATOM 706 C CYS A 46 -0.658 11.206 -4.089 1.00 0.00 C ATOM 707 O CYS A 46 -0.276 10.915 -5.206 1.00 0.00 O ATOM 708 CB CYS A 46 1.270 11.233 -2.433 1.00 0.00 C ATOM 709 SG CYS A 46 1.212 13.021 -2.740 1.00 0.00 S ATOM 0 H CYS A 46 1.310 8.904 -2.900 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.797 10.625 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.460 11.049 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.099 10.793 -2.987 1.00 0.00 H new ATOM 0 HG CYS A 46 2.214 13.596 -2.144 1.00 0.00 H new ATOM 715 N THR A 47 -1.613 12.077 -3.907 1.00 0.00 N ATOM 716 CA THR A 47 -2.253 12.734 -5.083 1.00 0.00 C ATOM 717 C THR A 47 -1.675 14.134 -5.296 1.00 0.00 C ATOM 718 O THR A 47 -2.397 15.108 -5.377 1.00 0.00 O ATOM 719 CB THR A 47 -3.741 12.817 -4.731 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.942 13.866 -3.793 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.202 11.489 -4.125 1.00 0.00 C ATOM 0 H THR A 47 -1.977 12.362 -2.998 1.00 0.00 H new ATOM 0 HA THR A 47 -2.080 12.179 -6.005 1.00 0.00 H new ATOM 0 HB THR A 47 -4.319 13.018 -5.633 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.690 14.721 -4.200 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.261 11.551 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.045 10.686 -4.846 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.628 11.283 -3.222 1.00 0.00 H new ATOM 729 N LYS A 48 -0.379 14.245 -5.390 1.00 0.00 N ATOM 730 CA LYS A 48 0.236 15.588 -5.602 1.00 0.00 C ATOM 731 C LYS A 48 1.626 15.448 -6.231 1.00 0.00 C ATOM 732 O LYS A 48 1.887 15.969 -7.297 1.00 0.00 O ATOM 733 CB LYS A 48 0.337 16.205 -4.208 1.00 0.00 C ATOM 734 CG LYS A 48 0.889 17.628 -4.323 1.00 0.00 C ATOM 735 CD LYS A 48 -0.069 18.607 -3.641 1.00 0.00 C ATOM 736 CE LYS A 48 0.700 19.431 -2.606 1.00 0.00 C ATOM 737 NZ LYS A 48 1.835 20.031 -3.360 1.00 0.00 N ATOM 0 H LYS A 48 0.280 13.468 -5.330 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.354 16.206 -6.279 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.644 16.220 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.988 15.600 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.874 17.685 -3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.014 17.897 -5.372 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.523 19.265 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.881 18.063 -3.159 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.067 20.201 -2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.056 18.805 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.982 21.011 -3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.698 19.478 -3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.618 20.024 -4.377 1.00 0.00 H new ATOM 751 N CYS A 49 2.521 14.753 -5.581 1.00 0.00 N ATOM 752 CA CYS A 49 3.890 14.592 -6.151 1.00 0.00 C ATOM 753 C CYS A 49 4.056 13.198 -6.761 1.00 0.00 C ATOM 754 O CYS A 49 4.947 12.957 -7.550 1.00 0.00 O ATOM 755 CB CYS A 49 4.842 14.784 -4.968 1.00 0.00 C ATOM 756 SG CYS A 49 4.792 13.325 -3.896 1.00 0.00 S ATOM 0 H CYS A 49 2.365 14.292 -4.685 1.00 0.00 H new ATOM 0 HA CYS A 49 4.088 15.307 -6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.857 14.946 -5.329 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.559 15.672 -4.402 1.00 0.00 H new ATOM 0 HG CYS A 49 3.578 13.141 -3.470 1.00 0.00 H new ATOM 762 N GLY A 50 3.205 12.279 -6.403 1.00 0.00 N ATOM 763 CA GLY A 50 3.318 10.907 -6.966 1.00 0.00 C ATOM 764 C GLY A 50 4.135 10.024 -6.021 1.00 0.00 C ATOM 765 O GLY A 50 4.908 9.191 -6.452 1.00 0.00 O ATOM 0 H GLY A 50 2.437 12.419 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.325 10.480 -7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.794 10.944 -7.946 1.00 0.00 H new ATOM 769 N HIS A 51 3.965 10.184 -4.734 1.00 0.00 N ATOM 770 CA HIS A 51 4.728 9.335 -3.777 1.00 0.00 C ATOM 771 C HIS A 51 3.970 8.028 -3.562 1.00 0.00 C ATOM 772 O HIS A 51 2.760 8.018 -3.475 1.00 0.00 O ATOM 773 CB HIS A 51 4.791 10.146 -2.483 1.00 0.00 C ATOM 774 CG HIS A 51 5.656 9.433 -1.480 1.00 0.00 C ATOM 775 ND1 HIS A 51 5.693 9.476 -0.109 1.00 0.00 N flip ATOM 776 CD2 HIS A 51 6.646 8.537 -1.858 1.00 0.00 C flip ATOM 777 CE1 HIS A 51 6.688 8.623 0.360 1.00 0.00 C flip ATOM 778 NE2 HIS A 51 7.231 8.082 -0.734 1.00 0.00 N flip ATOM 0 H HIS A 51 3.334 10.863 -4.308 1.00 0.00 H new ATOM 0 HA HIS A 51 5.727 9.083 -4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.193 11.139 -2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.788 10.284 -2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 51 6.901 8.256 -2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.962 8.438 1.388 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.995 7.407 -0.720 1.00 0.00 H new ATOM 786 N THR A 52 4.655 6.923 -3.493 1.00 0.00 N ATOM 787 CA THR A 52 3.935 5.634 -3.303 1.00 0.00 C ATOM 788 C THR A 52 4.662 4.737 -2.297 1.00 0.00 C ATOM 789 O THR A 52 5.778 4.314 -2.520 1.00 0.00 O ATOM 790 CB THR A 52 3.929 4.985 -4.687 1.00 0.00 C ATOM 791 OG1 THR A 52 3.399 5.902 -5.635 1.00 0.00 O ATOM 792 CG2 THR A 52 3.069 3.721 -4.658 1.00 0.00 C ATOM 0 H THR A 52 5.671 6.855 -3.559 1.00 0.00 H new ATOM 0 HA THR A 52 2.931 5.786 -2.907 1.00 0.00 H new ATOM 0 HB THR A 52 4.948 4.719 -4.969 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.804 5.737 -6.512 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.066 3.260 -5.646 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.478 3.019 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.049 3.981 -4.376 1.00 0.00 H new ATOM 800 N TRP A 53 4.026 4.430 -1.198 1.00 0.00 N ATOM 801 CA TRP A 53 4.668 3.544 -0.186 1.00 0.00 C ATOM 802 C TRP A 53 3.758 2.341 0.086 1.00 0.00 C ATOM 803 O TRP A 53 2.971 1.953 -0.756 1.00 0.00 O ATOM 804 CB TRP A 53 4.840 4.408 1.066 1.00 0.00 C ATOM 805 CG TRP A 53 3.545 5.067 1.419 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.732 4.688 2.431 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.906 6.216 0.789 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.633 5.528 2.461 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.694 6.484 1.468 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.254 7.041 -0.296 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.859 7.534 1.085 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.411 8.098 -0.683 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.217 8.341 0.008 1.00 0.00 C ATOM 0 H TRP A 53 3.089 4.755 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 53 5.628 3.150 -0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.182 3.792 1.898 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.606 5.164 0.893 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.911 3.864 3.106 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.871 5.450 3.135 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.173 6.862 -0.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.060 7.720 1.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.686 8.726 -1.518 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.574 9.154 -0.295 1.00 0.00 H new ATOM 824 N ARG A 54 3.853 1.738 1.239 1.00 0.00 N ATOM 825 CA ARG A 54 2.983 0.560 1.526 1.00 0.00 C ATOM 826 C ARG A 54 2.243 0.737 2.855 1.00 0.00 C ATOM 827 O ARG A 54 2.575 1.587 3.657 1.00 0.00 O ATOM 828 CB ARG A 54 3.938 -0.630 1.598 1.00 0.00 C ATOM 829 CG ARG A 54 4.289 -1.084 0.178 1.00 0.00 C ATOM 830 CD ARG A 54 5.726 -1.608 0.148 1.00 0.00 C ATOM 831 NE ARG A 54 5.594 -3.090 0.153 1.00 0.00 N ATOM 832 CZ ARG A 54 6.662 -3.840 0.146 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.483 -3.797 -0.868 1.00 0.00 N ATOM 834 NH2 ARG A 54 6.910 -4.635 1.152 1.00 0.00 N ATOM 0 H ARG A 54 4.489 2.006 1.990 1.00 0.00 H new ATOM 0 HA ARG A 54 2.217 0.427 0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.843 -0.352 2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.476 -1.449 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.600 -1.864 -0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.180 -0.252 -0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.254 -1.262 -0.740 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.292 -1.259 1.012 1.00 0.00 H new ATOM 0 HE ARG A 54 4.669 -3.520 0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.290 -3.177 -1.655 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.318 -4.383 -0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.269 -4.670 1.944 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.745 -5.221 1.145 1.00 0.00 H new