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 51:sc= 0.802 USER MOD Set 1.2: A 21 CYS SG : rot -52:sc= -4.42! USER MOD Set 1.3: A 23 ASN : amide:sc= -11! C(o=-24!,f=-22!) USER MOD Set 1.4: A 46 CYS SG : rot 169:sc= -5.99! USER MOD Set 1.5: A 49 CYS SG : rot -55:sc= -1.77! USER MOD Set 1.6: A 51 HIS : no HD1:sc= -1.92! C(o=-24!,f=-23!) USER MOD Single : A 13 THR OG1 : rot -28:sc= 0.181 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+ 146:sc= -0.646 (180deg=-3.15!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.146 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 47 THR OG1 : rot 70:sc= 0.294 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -170:sc= -2.9! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.719 7.261 -3.800 1.00 0.00 N ATOM 188 CA THR A 13 -8.548 7.716 -2.999 1.00 0.00 C ATOM 189 C THR A 13 -8.878 7.695 -1.506 1.00 0.00 C ATOM 190 O THR A 13 -10.026 7.721 -1.110 1.00 0.00 O ATOM 191 CB THR A 13 -8.277 9.146 -3.463 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.418 9.953 -3.207 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.974 9.149 -4.962 1.00 0.00 C ATOM 0 HA THR A 13 -7.683 7.068 -3.141 1.00 0.00 H new ATOM 0 HB THR A 13 -7.421 9.547 -2.920 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.225 9.397 -3.234 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.781 10.170 -5.292 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.097 8.532 -5.157 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.828 8.747 -5.507 1.00 0.00 H new ATOM 201 N THR A 14 -7.873 7.658 -0.678 1.00 0.00 N ATOM 202 CA THR A 14 -8.111 7.648 0.791 1.00 0.00 C ATOM 203 C THR A 14 -7.381 8.824 1.437 1.00 0.00 C ATOM 204 O THR A 14 -6.405 9.322 0.912 1.00 0.00 O ATOM 205 CB THR A 14 -7.528 6.324 1.288 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.770 6.197 2.683 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.022 6.299 1.024 1.00 0.00 C ATOM 0 H THR A 14 -6.892 7.634 -0.957 1.00 0.00 H new ATOM 0 HA THR A 14 -9.168 7.740 1.039 1.00 0.00 H new ATOM 0 HB THR A 14 -8.001 5.495 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.399 5.349 3.003 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.606 5.356 1.378 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.838 6.398 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.546 7.126 1.551 1.00 0.00 H new ATOM 215 N LYS A 15 -7.839 9.274 2.568 1.00 0.00 N ATOM 216 CA LYS A 15 -7.157 10.417 3.234 1.00 0.00 C ATOM 217 C LYS A 15 -5.919 9.921 3.979 1.00 0.00 C ATOM 218 O LYS A 15 -6.008 9.269 5.001 1.00 0.00 O ATOM 219 CB LYS A 15 -8.184 10.989 4.209 1.00 0.00 C ATOM 220 CG LYS A 15 -9.191 11.847 3.440 1.00 0.00 C ATOM 221 CD LYS A 15 -8.729 13.306 3.448 1.00 0.00 C ATOM 222 CE LYS A 15 -9.099 13.953 4.783 1.00 0.00 C ATOM 223 NZ LYS A 15 -8.934 15.416 4.560 1.00 0.00 N ATOM 0 H LYS A 15 -8.652 8.903 3.060 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.821 11.171 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.699 10.181 4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.685 11.589 4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.282 11.489 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.178 11.764 3.895 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.651 13.358 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.195 13.850 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.122 13.710 5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.451 13.600 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.170 15.929 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.949 15.618 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.568 15.724 3.795 1.00 0.00 H new ATOM 237 N ILE A 16 -4.764 10.234 3.470 1.00 0.00 N ATOM 238 CA ILE A 16 -3.503 9.800 4.129 1.00 0.00 C ATOM 239 C ILE A 16 -2.461 10.898 3.948 1.00 0.00 C ATOM 240 O ILE A 16 -2.685 11.851 3.235 1.00 0.00 O ATOM 241 CB ILE A 16 -3.092 8.517 3.401 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.059 7.763 4.241 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.485 8.864 2.038 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.279 6.255 4.092 1.00 0.00 C ATOM 0 H ILE A 16 -4.637 10.778 2.616 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.610 9.620 5.199 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.972 7.891 3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.051 8.027 3.920 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.146 8.052 5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.195 7.947 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.221 9.398 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.607 9.494 2.180 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.543 5.719 4.691 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.281 5.998 4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.170 5.973 3.045 1.00 0.00 H new ATOM 256 N THR A 17 -1.330 10.799 4.579 1.00 0.00 N ATOM 257 CA THR A 17 -0.327 11.884 4.403 1.00 0.00 C ATOM 258 C THR A 17 0.890 11.397 3.622 1.00 0.00 C ATOM 259 O THR A 17 1.170 10.218 3.536 1.00 0.00 O ATOM 260 CB THR A 17 0.066 12.318 5.808 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.887 11.831 6.742 1.00 0.00 O ATOM 262 CG2 THR A 17 0.103 13.844 5.853 1.00 0.00 C ATOM 0 H THR A 17 -1.058 10.034 5.196 1.00 0.00 H new ATOM 0 HA THR A 17 -0.741 12.712 3.828 1.00 0.00 H new ATOM 0 HB THR A 17 1.046 11.916 6.064 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.631 12.110 7.646 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.383 14.172 6.854 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.834 14.212 5.133 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.882 14.239 5.604 1.00 0.00 H new ATOM 270 N CYS A 18 1.603 12.317 3.039 1.00 0.00 N ATOM 271 CA CYS A 18 2.802 11.958 2.236 1.00 0.00 C ATOM 272 C CYS A 18 4.077 12.477 2.916 1.00 0.00 C ATOM 273 O CYS A 18 4.290 13.671 2.981 1.00 0.00 O ATOM 274 CB CYS A 18 2.577 12.684 0.917 1.00 0.00 C ATOM 275 SG CYS A 18 3.913 12.301 -0.241 1.00 0.00 S ATOM 0 H CYS A 18 1.403 13.316 3.086 1.00 0.00 H new ATOM 0 HA CYS A 18 2.928 10.882 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.619 12.388 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.531 13.759 1.088 1.00 0.00 H new ATOM 0 HG CYS A 18 4.069 11.012 -0.312 1.00 0.00 H new ATOM 280 N PRO A 19 4.894 11.569 3.395 1.00 0.00 N ATOM 281 CA PRO A 19 6.158 11.963 4.062 1.00 0.00 C ATOM 282 C PRO A 19 7.111 12.639 3.067 1.00 0.00 C ATOM 283 O PRO A 19 8.167 13.117 3.437 1.00 0.00 O ATOM 284 CB PRO A 19 6.724 10.618 4.528 1.00 0.00 C ATOM 285 CG PRO A 19 5.756 9.497 4.101 1.00 0.00 C ATOM 286 CD PRO A 19 4.601 10.120 3.309 1.00 0.00 C ATOM 0 HA PRO A 19 6.018 12.680 4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.709 10.452 4.093 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.850 10.616 5.611 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.278 8.759 3.491 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.374 8.973 4.977 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.583 9.771 2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.632 9.876 3.745 1.00 0.00 H new ATOM 294 N LYS A 20 6.757 12.678 1.809 1.00 0.00 N ATOM 295 CA LYS A 20 7.653 13.316 0.802 1.00 0.00 C ATOM 296 C LYS A 20 7.263 14.781 0.585 1.00 0.00 C ATOM 297 O LYS A 20 7.990 15.685 0.944 1.00 0.00 O ATOM 298 CB LYS A 20 7.440 12.512 -0.480 1.00 0.00 C ATOM 299 CG LYS A 20 8.794 12.200 -1.119 1.00 0.00 C ATOM 300 CD LYS A 20 8.634 11.058 -2.124 1.00 0.00 C ATOM 301 CE LYS A 20 9.059 11.539 -3.513 1.00 0.00 C ATOM 302 NZ LYS A 20 10.348 12.251 -3.296 1.00 0.00 N ATOM 0 H LYS A 20 5.888 12.296 1.437 1.00 0.00 H new ATOM 0 HA LYS A 20 8.695 13.313 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.909 11.586 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.819 13.076 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.185 13.086 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.516 11.923 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.241 10.205 -1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.598 10.720 -2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.181 10.702 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.310 12.201 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.966 12.108 -4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.166 13.267 -3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.813 11.875 -2.445 1.00 0.00 H new ATOM 316 N CYS A 21 6.125 15.023 -0.010 1.00 0.00 N ATOM 317 CA CYS A 21 5.706 16.435 -0.256 1.00 0.00 C ATOM 318 C CYS A 21 4.710 16.898 0.815 1.00 0.00 C ATOM 319 O CYS A 21 4.066 17.919 0.675 1.00 0.00 O ATOM 320 CB CYS A 21 5.066 16.425 -1.651 1.00 0.00 C ATOM 321 SG CYS A 21 3.383 15.759 -1.570 1.00 0.00 S ATOM 0 H CYS A 21 5.471 14.310 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 21 6.545 17.129 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.044 17.437 -2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.670 15.823 -2.331 1.00 0.00 H new ATOM 0 HG CYS A 21 3.400 14.609 -0.963 1.00 0.00 H new ATOM 326 N GLY A 22 4.586 16.162 1.886 1.00 0.00 N ATOM 327 CA GLY A 22 3.644 16.565 2.971 1.00 0.00 C ATOM 328 C GLY A 22 2.208 16.576 2.441 1.00 0.00 C ATOM 329 O GLY A 22 1.312 17.112 3.062 1.00 0.00 O ATOM 0 H GLY A 22 5.098 15.296 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.725 15.874 3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.910 17.554 3.346 1.00 0.00 H new ATOM 333 N ASN A 23 1.980 15.984 1.302 1.00 0.00 N ATOM 334 CA ASN A 23 0.598 15.956 0.738 1.00 0.00 C ATOM 335 C ASN A 23 -0.392 15.514 1.828 1.00 0.00 C ATOM 336 O ASN A 23 -0.005 15.186 2.932 1.00 0.00 O ATOM 337 CB ASN A 23 0.680 14.954 -0.430 1.00 0.00 C ATOM 338 CG ASN A 23 -0.508 13.986 -0.411 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.354 14.026 -1.281 1.00 0.00 O ATOM 340 ND2 ASN A 23 -0.606 13.112 0.553 1.00 0.00 N ATOM 0 H ASN A 23 2.689 15.518 0.736 1.00 0.00 H new ATOM 0 HA ASN A 23 0.244 16.927 0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.698 15.495 -1.376 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.612 14.392 -0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.393 12.463 0.575 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.104 13.078 1.284 1.00 0.00 H new ATOM 347 N ASP A 24 -1.665 15.513 1.534 1.00 0.00 N ATOM 348 CA ASP A 24 -2.664 15.104 2.567 1.00 0.00 C ATOM 349 C ASP A 24 -3.535 13.948 2.064 1.00 0.00 C ATOM 350 O ASP A 24 -4.344 13.406 2.793 1.00 0.00 O ATOM 351 CB ASP A 24 -3.519 16.350 2.804 1.00 0.00 C ATOM 352 CG ASP A 24 -4.285 16.696 1.527 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.640 16.976 0.530 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.505 16.675 1.567 1.00 0.00 O ATOM 0 H ASP A 24 -2.056 15.776 0.629 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.181 14.752 3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.217 16.174 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.886 17.187 3.099 1.00 0.00 H new ATOM 359 N THR A 25 -3.381 13.556 0.830 1.00 0.00 N ATOM 360 CA THR A 25 -4.210 12.429 0.316 1.00 0.00 C ATOM 361 C THR A 25 -3.403 11.546 -0.635 1.00 0.00 C ATOM 362 O THR A 25 -2.346 11.916 -1.106 1.00 0.00 O ATOM 363 CB THR A 25 -5.365 13.075 -0.438 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.967 14.074 0.372 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.396 12.004 -0.792 1.00 0.00 C ATOM 0 H THR A 25 -2.725 13.961 0.162 1.00 0.00 H new ATOM 0 HA THR A 25 -4.554 11.793 1.132 1.00 0.00 H new ATOM 0 HB THR A 25 -4.992 13.537 -1.352 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.708 14.488 -0.117 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.225 12.461 -1.332 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.930 11.244 -1.419 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.769 11.542 0.122 1.00 0.00 H new ATOM 373 N ALA A 26 -3.909 10.381 -0.920 1.00 0.00 N ATOM 374 CA ALA A 26 -3.199 9.450 -1.844 1.00 0.00 C ATOM 375 C ALA A 26 -4.167 8.375 -2.351 1.00 0.00 C ATOM 376 O ALA A 26 -5.151 8.069 -1.707 1.00 0.00 O ATOM 377 CB ALA A 26 -2.100 8.819 -0.987 1.00 0.00 C ATOM 0 H ALA A 26 -4.792 10.029 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.797 9.956 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.526 8.117 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.439 9.600 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.552 8.291 -0.147 1.00 0.00 H new ATOM 383 N TYR A 27 -3.887 7.771 -3.476 1.00 0.00 N ATOM 384 CA TYR A 27 -4.791 6.694 -3.970 1.00 0.00 C ATOM 385 C TYR A 27 -4.477 5.428 -3.178 1.00 0.00 C ATOM 386 O TYR A 27 -3.487 5.371 -2.480 1.00 0.00 O ATOM 387 CB TYR A 27 -4.441 6.489 -5.447 1.00 0.00 C ATOM 388 CG TYR A 27 -4.586 7.788 -6.202 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.835 8.181 -6.700 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.464 8.597 -6.411 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.960 9.385 -7.405 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.586 9.798 -7.115 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.834 10.194 -7.612 1.00 0.00 C ATOM 394 OH TYR A 27 -4.955 11.380 -8.307 1.00 0.00 O ATOM 0 H TYR A 27 -3.081 7.974 -4.067 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.847 6.938 -3.855 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.420 6.119 -5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.094 5.732 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.701 7.556 -6.540 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.501 8.293 -6.027 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.923 9.690 -7.789 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.718 10.421 -7.276 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.080 11.819 -8.360 1.00 0.00 H new ATOM 404 N TRP A 28 -5.288 4.414 -3.257 1.00 0.00 N ATOM 405 CA TRP A 28 -4.963 3.194 -2.469 1.00 0.00 C ATOM 406 C TRP A 28 -5.521 1.927 -3.111 1.00 0.00 C ATOM 407 O TRP A 28 -6.622 1.895 -3.624 1.00 0.00 O ATOM 408 CB TRP A 28 -5.611 3.407 -1.105 1.00 0.00 C ATOM 409 CG TRP A 28 -7.095 3.446 -1.256 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.838 4.571 -1.366 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.030 2.329 -1.318 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.170 4.216 -1.486 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.337 2.846 -1.464 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.868 0.933 -1.261 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.449 2.006 -1.550 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.984 0.085 -1.348 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.272 0.621 -1.492 1.00 0.00 C ATOM 0 H TRP A 28 -6.140 4.373 -3.816 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.883 3.056 -2.409 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.326 2.603 -0.426 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.256 4.338 -0.664 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.455 5.581 -1.361 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.935 4.885 -1.579 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.880 0.511 -1.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.439 2.424 -1.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.850 -0.986 -1.304 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.126 -0.036 -1.558 1.00 0.00 H new ATOM 428 N TRP A 29 -4.759 0.875 -3.048 1.00 0.00 N ATOM 429 CA TRP A 29 -5.202 -0.430 -3.605 1.00 0.00 C ATOM 430 C TRP A 29 -4.378 -1.534 -2.944 1.00 0.00 C ATOM 431 O TRP A 29 -3.433 -1.263 -2.230 1.00 0.00 O ATOM 432 CB TRP A 29 -4.929 -0.360 -5.108 1.00 0.00 C ATOM 433 CG TRP A 29 -3.468 -0.183 -5.346 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.610 -1.172 -5.682 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.682 1.036 -5.272 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.343 -0.632 -5.824 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.338 0.728 -5.580 1.00 0.00 C ATOM 438 CE3 TRP A 29 -3.005 2.370 -4.970 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.347 1.711 -5.587 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -2.014 3.360 -4.975 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.687 3.033 -5.284 1.00 0.00 C ATOM 0 H TRP A 29 -3.830 0.864 -2.626 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.256 -0.639 -3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.279 -1.271 -5.594 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.482 0.469 -5.550 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.870 -2.212 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.515 -1.172 -6.077 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.025 2.634 -4.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.674 1.452 -5.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.274 4.381 -4.739 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.072 3.801 -5.288 1.00 0.00 H new ATOM 452 N GLU A 30 -4.722 -2.769 -3.153 1.00 0.00 N ATOM 453 CA GLU A 30 -3.944 -3.862 -2.507 1.00 0.00 C ATOM 454 C GLU A 30 -3.016 -4.524 -3.529 1.00 0.00 C ATOM 455 O GLU A 30 -3.281 -4.521 -4.715 1.00 0.00 O ATOM 456 CB GLU A 30 -4.995 -4.856 -2.012 1.00 0.00 C ATOM 457 CG GLU A 30 -5.925 -5.234 -3.166 1.00 0.00 C ATOM 458 CD GLU A 30 -7.292 -4.578 -2.961 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.982 -4.970 -2.034 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.626 -3.696 -3.733 1.00 0.00 O ATOM 0 H GLU A 30 -5.501 -3.071 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.314 -3.498 -1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.509 -5.748 -1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.570 -4.417 -1.197 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.494 -4.911 -4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.035 -6.317 -3.218 1.00 0.00 H new ATOM 622 N ILE A 42 -1.222 -2.872 1.027 1.00 0.00 N ATOM 623 CA ILE A 42 -1.924 -1.795 0.270 1.00 0.00 C ATOM 624 C ILE A 42 -0.948 -0.668 -0.077 1.00 0.00 C ATOM 625 O ILE A 42 -0.325 -0.089 0.790 1.00 0.00 O ATOM 626 CB ILE A 42 -2.999 -1.281 1.229 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.143 -2.299 1.317 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.530 0.070 0.737 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.092 -2.136 0.126 1.00 0.00 C ATOM 0 HA ILE A 42 -2.343 -2.157 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.565 -1.149 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.738 -3.311 1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.691 -2.161 2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.295 0.432 1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.712 0.789 0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.961 -0.049 -0.257 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.899 -2.865 0.201 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.510 -1.130 0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.543 -2.298 -0.802 1.00 0.00 H new ATOM 641 N PHE A 43 -0.818 -0.343 -1.332 1.00 0.00 N ATOM 642 CA PHE A 43 0.107 0.758 -1.718 1.00 0.00 C ATOM 643 C PHE A 43 -0.678 2.062 -1.840 1.00 0.00 C ATOM 644 O PHE A 43 -1.719 2.115 -2.467 1.00 0.00 O ATOM 645 CB PHE A 43 0.692 0.352 -3.072 1.00 0.00 C ATOM 646 CG PHE A 43 1.664 -0.788 -2.882 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.224 -2.007 -2.352 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.009 -0.624 -3.235 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.129 -3.062 -2.176 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.913 -1.679 -3.059 1.00 0.00 C ATOM 651 CZ PHE A 43 3.473 -2.897 -2.530 1.00 0.00 C ATOM 0 H PHE A 43 -1.310 -0.790 -2.105 1.00 0.00 H new ATOM 0 HA PHE A 43 0.894 0.916 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.107 0.053 -3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.198 1.202 -3.531 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.187 -2.134 -2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.349 0.316 -3.643 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.790 -4.002 -1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.950 -1.552 -3.332 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.171 -3.710 -2.395 1.00 0.00 H new ATOM 661 N TYR A 44 -0.196 3.111 -1.238 1.00 0.00 N ATOM 662 CA TYR A 44 -0.924 4.409 -1.313 1.00 0.00 C ATOM 663 C TYR A 44 -0.197 5.378 -2.243 1.00 0.00 C ATOM 664 O TYR A 44 0.964 5.678 -2.047 1.00 0.00 O ATOM 665 CB TYR A 44 -0.893 4.963 0.106 1.00 0.00 C ATOM 666 CG TYR A 44 -1.713 4.104 1.033 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.925 3.548 0.608 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.265 3.888 2.337 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.683 2.771 1.496 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.020 3.120 3.224 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.231 2.560 2.805 1.00 0.00 C ATOM 672 OH TYR A 44 -3.982 1.800 3.679 1.00 0.00 O ATOM 0 H TYR A 44 0.669 3.127 -0.698 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.936 4.278 -1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.137 5.009 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.278 5.983 0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.275 3.717 -0.400 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.329 4.318 2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.616 2.335 1.170 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.670 2.958 4.233 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.526 1.751 4.545 1.00 0.00 H new ATOM 682 N LYS A 45 -0.864 5.894 -3.237 1.00 0.00 N ATOM 683 CA LYS A 45 -0.183 6.864 -4.141 1.00 0.00 C ATOM 684 C LYS A 45 -0.633 8.288 -3.836 1.00 0.00 C ATOM 685 O LYS A 45 -1.739 8.688 -4.136 1.00 0.00 O ATOM 686 CB LYS A 45 -0.566 6.477 -5.562 1.00 0.00 C ATOM 687 CG LYS A 45 0.664 5.929 -6.276 1.00 0.00 C ATOM 688 CD LYS A 45 0.225 5.172 -7.522 1.00 0.00 C ATOM 689 CE LYS A 45 1.215 5.436 -8.659 1.00 0.00 C ATOM 690 NZ LYS A 45 1.659 4.085 -9.102 1.00 0.00 N ATOM 0 H LYS A 45 -1.838 5.690 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 45 0.898 6.833 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.358 5.728 -5.548 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.956 7.343 -6.096 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.334 6.744 -6.549 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.220 5.268 -5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.174 4.104 -7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.776 5.487 -7.817 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.743 5.984 -9.475 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.058 6.037 -8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.341 4.182 -9.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.110 3.590 -8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.836 3.539 -9.428 1.00 0.00 H new ATOM 704 N CYS A 46 0.228 9.052 -3.242 1.00 0.00 N ATOM 705 CA CYS A 46 -0.117 10.463 -2.907 1.00 0.00 C ATOM 706 C CYS A 46 -0.677 11.173 -4.147 1.00 0.00 C ATOM 707 O CYS A 46 -0.226 10.958 -5.254 1.00 0.00 O ATOM 708 CB CYS A 46 1.216 11.071 -2.457 1.00 0.00 C ATOM 709 SG CYS A 46 1.200 12.872 -2.644 1.00 0.00 S ATOM 0 H CYS A 46 1.167 8.762 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.884 10.554 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.406 10.811 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.030 10.647 -3.045 1.00 0.00 H new ATOM 0 HG CYS A 46 2.237 13.380 -2.047 1.00 0.00 H new ATOM 715 N THR A 47 -1.662 12.010 -3.966 1.00 0.00 N ATOM 716 CA THR A 47 -2.260 12.728 -5.130 1.00 0.00 C ATOM 717 C THR A 47 -1.627 14.114 -5.292 1.00 0.00 C ATOM 718 O THR A 47 -2.300 15.084 -5.578 1.00 0.00 O ATOM 719 CB THR A 47 -3.748 12.857 -4.793 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.922 13.868 -3.811 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.270 11.525 -4.254 1.00 0.00 C ATOM 0 H THR A 47 -2.080 12.229 -3.061 1.00 0.00 H new ATOM 0 HA THR A 47 -2.094 12.196 -6.067 1.00 0.00 H new ATOM 0 HB THR A 47 -4.303 13.123 -5.693 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.746 14.746 -4.210 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.329 11.619 -4.015 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.136 10.750 -5.008 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.717 11.255 -3.354 1.00 0.00 H new ATOM 729 N LYS A 48 -0.337 14.214 -5.117 1.00 0.00 N ATOM 730 CA LYS A 48 0.336 15.537 -5.267 1.00 0.00 C ATOM 731 C LYS A 48 1.672 15.364 -5.990 1.00 0.00 C ATOM 732 O LYS A 48 1.876 15.876 -7.073 1.00 0.00 O ATOM 733 CB LYS A 48 0.565 16.037 -3.841 1.00 0.00 C ATOM 734 CG LYS A 48 1.388 17.325 -3.879 1.00 0.00 C ATOM 735 CD LYS A 48 0.732 18.379 -2.985 1.00 0.00 C ATOM 736 CE LYS A 48 0.791 19.743 -3.677 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.028 20.647 -2.822 1.00 0.00 N ATOM 0 H LYS A 48 0.280 13.438 -4.877 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.260 16.238 -5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.391 16.218 -3.350 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.085 15.278 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.405 17.129 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.458 17.694 -4.902 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.304 18.106 -2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.243 18.425 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.818 20.100 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.391 19.689 -4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.035 21.602 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.002 20.286 -2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.380 20.685 -1.866 1.00 0.00 H new ATOM 751 N CYS A 49 2.584 14.643 -5.398 1.00 0.00 N ATOM 752 CA CYS A 49 3.907 14.433 -6.047 1.00 0.00 C ATOM 753 C CYS A 49 3.961 13.051 -6.705 1.00 0.00 C ATOM 754 O CYS A 49 4.873 12.741 -7.445 1.00 0.00 O ATOM 755 CB CYS A 49 4.923 14.532 -4.909 1.00 0.00 C ATOM 756 SG CYS A 49 4.779 13.080 -3.840 1.00 0.00 S ATOM 0 H CYS A 49 2.469 14.190 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 49 4.105 15.162 -6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.933 14.599 -5.314 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.750 15.440 -4.331 1.00 0.00 H new ATOM 0 HG CYS A 49 3.552 12.967 -3.425 1.00 0.00 H new ATOM 762 N GLY A 50 2.988 12.220 -6.444 1.00 0.00 N ATOM 763 CA GLY A 50 2.985 10.865 -7.061 1.00 0.00 C ATOM 764 C GLY A 50 3.869 9.920 -6.243 1.00 0.00 C ATOM 765 O GLY A 50 4.602 9.120 -6.789 1.00 0.00 O ATOM 0 H GLY A 50 2.198 12.421 -5.832 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.967 10.478 -7.105 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.349 10.922 -8.087 1.00 0.00 H new ATOM 769 N HIS A 51 3.800 9.991 -4.941 1.00 0.00 N ATOM 770 CA HIS A 51 4.633 9.079 -4.108 1.00 0.00 C ATOM 771 C HIS A 51 3.838 7.810 -3.809 1.00 0.00 C ATOM 772 O HIS A 51 2.636 7.849 -3.650 1.00 0.00 O ATOM 773 CB HIS A 51 4.923 9.851 -2.821 1.00 0.00 C ATOM 774 CG HIS A 51 5.821 9.032 -1.934 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.715 8.101 -2.444 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.976 8.993 -0.571 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.362 7.548 -1.401 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.949 8.055 -0.236 1.00 0.00 N ATOM 0 H HIS A 51 3.206 10.637 -4.421 1.00 0.00 H new ATOM 0 HA HIS A 51 5.557 8.782 -4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.397 10.804 -3.055 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.991 10.078 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.427 9.598 0.135 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.123 6.787 -1.495 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.276 7.808 0.698 1.00 0.00 H new ATOM 786 N THR A 52 4.487 6.684 -3.742 1.00 0.00 N ATOM 787 CA THR A 52 3.742 5.427 -3.465 1.00 0.00 C ATOM 788 C THR A 52 4.489 4.570 -2.440 1.00 0.00 C ATOM 789 O THR A 52 5.577 4.092 -2.692 1.00 0.00 O ATOM 790 CB THR A 52 3.674 4.705 -4.811 1.00 0.00 C ATOM 791 OG1 THR A 52 3.293 5.627 -5.822 1.00 0.00 O ATOM 792 CG2 THR A 52 2.649 3.574 -4.736 1.00 0.00 C ATOM 0 H THR A 52 5.494 6.579 -3.866 1.00 0.00 H new ATOM 0 HA THR A 52 2.753 5.623 -3.049 1.00 0.00 H new ATOM 0 HB THR A 52 4.652 4.288 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.095 5.141 -6.650 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.602 3.061 -5.697 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.944 2.867 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.669 3.987 -4.497 1.00 0.00 H new ATOM 800 N TRP A 53 3.904 4.353 -1.293 1.00 0.00 N ATOM 801 CA TRP A 53 4.576 3.507 -0.266 1.00 0.00 C ATOM 802 C TRP A 53 3.678 2.314 0.073 1.00 0.00 C ATOM 803 O TRP A 53 2.854 1.909 -0.723 1.00 0.00 O ATOM 804 CB TRP A 53 4.791 4.412 0.953 1.00 0.00 C ATOM 805 CG TRP A 53 3.508 5.069 1.347 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.762 4.726 2.421 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.817 6.179 0.705 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.655 5.554 2.477 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.642 6.462 1.437 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.091 6.956 -0.436 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.769 7.482 1.055 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.214 7.982 -0.823 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.055 8.242 -0.079 1.00 0.00 C ATOM 0 H TRP A 53 2.993 4.724 -1.023 1.00 0.00 H new ATOM 0 HA TRP A 53 5.528 3.105 -0.613 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.177 3.825 1.786 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.540 5.170 0.723 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.992 3.936 3.120 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.936 5.500 3.199 1.00 0.00 H new ATOM 0 HE3 TRP A 53 3.981 6.762 -1.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.121 7.681 1.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.434 8.574 -1.699 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.383 9.031 -0.384 1.00 0.00 H new ATOM 824 N ARG A 54 3.829 1.734 1.233 1.00 0.00 N ATOM 825 CA ARG A 54 2.975 0.558 1.573 1.00 0.00 C ATOM 826 C ARG A 54 2.466 0.638 3.014 1.00 0.00 C ATOM 827 O ARG A 54 3.007 1.343 3.843 1.00 0.00 O ATOM 828 CB ARG A 54 3.893 -0.652 1.403 1.00 0.00 C ATOM 829 CG ARG A 54 5.122 -0.489 2.299 1.00 0.00 C ATOM 830 CD ARG A 54 6.390 -0.690 1.468 1.00 0.00 C ATOM 831 NE ARG A 54 6.674 -2.149 1.548 1.00 0.00 N ATOM 832 CZ ARG A 54 7.803 -2.620 1.096 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.359 -2.083 0.044 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.377 -3.627 1.694 1.00 0.00 N ATOM 0 H ARG A 54 4.496 2.017 1.951 1.00 0.00 H new ATOM 0 HA ARG A 54 2.090 0.507 0.938 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.359 -1.566 1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.199 -0.746 0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.125 0.502 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.090 -1.213 3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.240 -0.373 0.436 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.219 -0.104 1.864 1.00 0.00 H new ATOM 0 HE ARG A 54 5.985 -2.781 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.910 -1.295 -0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.242 -2.451 -0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.943 -4.047 2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.260 -3.995 1.340 1.00 0.00 H new