USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot 157:sc= 0.884 USER MOD Set 1.2: A 21 CYS SG : rot -58:sc= -2.12! USER MOD Set 1.3: A 23 ASN : amide:sc= -2.65 X(o=-5.5,f=-5.5) USER MOD Set 1.4: A 46 CYS SG : rot 40:sc= -1.74! USER MOD Set 1.5: A 47 THR OG1 : rot 66:sc= 1.12 USER MOD Set 1.6: A 49 CYS SG : rot -61:sc= -0.983 USER MOD Single : A 13 THR OG1 : rot -34:sc= 0.0755 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 77:sc= -1.27! 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+ 163:sc= 0 (180deg=-0.369) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.0573 X(o=-0.057,f=-0.21) USER MOD Single : A 52 THR OG1 : rot -99:sc= -6.85! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.249 7.274 -4.000 1.00 0.00 N ATOM 188 CA THR A 13 -8.144 7.738 -3.117 1.00 0.00 C ATOM 189 C THR A 13 -8.567 7.669 -1.651 1.00 0.00 C ATOM 190 O THR A 13 -9.738 7.655 -1.327 1.00 0.00 O ATOM 191 CB THR A 13 -7.873 9.186 -3.526 1.00 0.00 C ATOM 192 OG1 THR A 13 -8.995 9.990 -3.186 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.627 9.262 -5.034 1.00 0.00 C ATOM 0 HA THR A 13 -7.256 7.115 -3.222 1.00 0.00 H new ATOM 0 HB THR A 13 -6.990 9.550 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.817 9.468 -3.297 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.434 10.296 -5.320 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.765 8.647 -5.293 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.506 8.897 -5.565 1.00 0.00 H new ATOM 201 N THR A 14 -7.617 7.634 -0.762 1.00 0.00 N ATOM 202 CA THR A 14 -7.952 7.575 0.686 1.00 0.00 C ATOM 203 C THR A 14 -7.266 8.728 1.417 1.00 0.00 C ATOM 204 O THR A 14 -6.305 9.293 0.935 1.00 0.00 O ATOM 205 CB THR A 14 -7.408 6.230 1.172 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.829 6.009 2.512 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.879 6.243 1.110 1.00 0.00 C ATOM 0 H THR A 14 -6.620 7.644 -0.976 1.00 0.00 H new ATOM 0 HA THR A 14 -9.023 7.663 0.870 1.00 0.00 H new ATOM 0 HB THR A 14 -7.787 5.431 0.535 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.483 5.147 2.826 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.493 5.284 1.456 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.558 6.414 0.082 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.496 7.040 1.747 1.00 0.00 H new ATOM 215 N LYS A 15 -7.750 9.086 2.570 1.00 0.00 N ATOM 216 CA LYS A 15 -7.117 10.208 3.312 1.00 0.00 C ATOM 217 C LYS A 15 -5.866 9.718 4.042 1.00 0.00 C ATOM 218 O LYS A 15 -5.934 8.952 4.982 1.00 0.00 O ATOM 219 CB LYS A 15 -8.174 10.680 4.310 1.00 0.00 C ATOM 220 CG LYS A 15 -9.392 11.213 3.553 1.00 0.00 C ATOM 221 CD LYS A 15 -9.677 12.649 3.994 1.00 0.00 C ATOM 222 CE LYS A 15 -11.089 13.048 3.562 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.593 13.919 4.659 1.00 0.00 N ATOM 0 H LYS A 15 -8.552 8.654 3.029 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.803 11.014 2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.469 9.856 4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.762 11.459 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.209 11.180 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.259 10.582 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.579 12.734 5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.946 13.327 3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.076 13.579 2.610 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.724 12.172 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.559 14.234 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.600 13.384 5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.972 14.748 4.757 1.00 0.00 H new ATOM 237 N ILE A 16 -4.726 10.166 3.608 1.00 0.00 N ATOM 238 CA ILE A 16 -3.452 9.751 4.255 1.00 0.00 C ATOM 239 C ILE A 16 -2.439 10.880 4.095 1.00 0.00 C ATOM 240 O ILE A 16 -2.782 11.966 3.680 1.00 0.00 O ATOM 241 CB ILE A 16 -3.014 8.490 3.500 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.003 7.712 4.347 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.371 8.875 2.165 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.193 6.208 4.121 1.00 0.00 C ATOM 0 H ILE A 16 -4.619 10.809 2.824 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.549 9.548 5.321 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.888 7.868 3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.988 8.005 4.080 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.137 7.951 5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.063 7.973 1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.092 9.423 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.499 9.503 2.349 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.473 5.656 4.724 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.204 5.922 4.410 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.037 5.976 3.067 1.00 0.00 H new ATOM 256 N THR A 17 -1.202 10.656 4.414 1.00 0.00 N ATOM 257 CA THR A 17 -0.214 11.757 4.258 1.00 0.00 C ATOM 258 C THR A 17 0.963 11.318 3.391 1.00 0.00 C ATOM 259 O THR A 17 1.103 10.162 3.045 1.00 0.00 O ATOM 260 CB THR A 17 0.246 12.103 5.668 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.652 11.538 6.614 1.00 0.00 O ATOM 262 CG2 THR A 17 0.263 13.623 5.813 1.00 0.00 C ATOM 0 H THR A 17 -0.833 9.775 4.771 1.00 0.00 H new ATOM 0 HA THR A 17 -0.655 12.620 3.759 1.00 0.00 H new ATOM 0 HB THR A 17 1.244 11.702 5.847 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.354 11.760 7.521 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.590 13.889 6.818 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.950 14.051 5.083 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.739 14.016 5.642 1.00 0.00 H new ATOM 270 N CYS A 18 1.801 12.246 3.022 1.00 0.00 N ATOM 271 CA CYS A 18 2.962 11.906 2.156 1.00 0.00 C ATOM 272 C CYS A 18 4.269 12.452 2.753 1.00 0.00 C ATOM 273 O CYS A 18 4.443 13.651 2.853 1.00 0.00 O ATOM 274 CB CYS A 18 2.647 12.608 0.843 1.00 0.00 C ATOM 275 SG CYS A 18 4.000 12.361 -0.330 1.00 0.00 S ATOM 0 H CYS A 18 1.731 13.229 3.285 1.00 0.00 H new ATOM 0 HA CYS A 18 3.103 10.831 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.718 12.218 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.496 13.673 1.018 1.00 0.00 H new ATOM 0 HG CYS A 18 3.558 12.521 -1.542 1.00 0.00 H new ATOM 280 N PRO A 19 5.156 11.558 3.127 1.00 0.00 N ATOM 281 CA PRO A 19 6.458 11.967 3.711 1.00 0.00 C ATOM 282 C PRO A 19 7.336 12.671 2.665 1.00 0.00 C ATOM 283 O PRO A 19 8.434 13.103 2.960 1.00 0.00 O ATOM 284 CB PRO A 19 7.080 10.626 4.113 1.00 0.00 C ATOM 285 CG PRO A 19 6.109 9.492 3.729 1.00 0.00 C ATOM 286 CD PRO A 19 4.906 10.102 3.002 1.00 0.00 C ATOM 0 HA PRO A 19 6.356 12.671 4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.038 10.489 3.611 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.277 10.608 5.185 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.610 8.766 3.088 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.781 8.957 4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.860 9.787 1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.963 9.812 3.465 1.00 0.00 H new ATOM 294 N LYS A 20 6.876 12.784 1.446 1.00 0.00 N ATOM 295 CA LYS A 20 7.706 13.450 0.399 1.00 0.00 C ATOM 296 C LYS A 20 7.311 14.922 0.246 1.00 0.00 C ATOM 297 O LYS A 20 8.062 15.813 0.595 1.00 0.00 O ATOM 298 CB LYS A 20 7.412 12.681 -0.888 1.00 0.00 C ATOM 299 CG LYS A 20 8.723 12.171 -1.489 1.00 0.00 C ATOM 300 CD LYS A 20 9.205 13.146 -2.566 1.00 0.00 C ATOM 301 CE LYS A 20 10.652 13.553 -2.276 1.00 0.00 C ATOM 302 NZ LYS A 20 10.552 14.890 -1.629 1.00 0.00 N ATOM 0 H LYS A 20 5.967 12.446 1.132 1.00 0.00 H new ATOM 0 HA LYS A 20 8.766 13.438 0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.745 11.844 -0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.900 13.327 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.478 12.071 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.577 11.180 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.137 12.681 -3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.565 14.028 -2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.141 12.833 -1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.240 13.601 -3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.505 15.237 -1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.088 15.556 -2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.992 14.812 -0.756 1.00 0.00 H new ATOM 316 N CYS A 21 6.146 15.190 -0.279 1.00 0.00 N ATOM 317 CA CYS A 21 5.725 16.611 -0.457 1.00 0.00 C ATOM 318 C CYS A 21 4.902 17.081 0.749 1.00 0.00 C ATOM 319 O CYS A 21 4.795 18.262 1.012 1.00 0.00 O ATOM 320 CB CYS A 21 4.888 16.630 -1.739 1.00 0.00 C ATOM 321 SG CYS A 21 3.288 15.843 -1.442 1.00 0.00 S ATOM 0 H CYS A 21 5.471 14.492 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 21 6.578 17.285 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.741 17.657 -2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.417 16.108 -2.537 1.00 0.00 H new ATOM 0 HG CYS A 21 3.474 14.624 -1.030 1.00 0.00 H new ATOM 326 N GLY A 22 4.334 16.170 1.490 1.00 0.00 N ATOM 327 CA GLY A 22 3.538 16.574 2.685 1.00 0.00 C ATOM 328 C GLY A 22 2.057 16.708 2.320 1.00 0.00 C ATOM 329 O GLY A 22 1.313 17.415 2.972 1.00 0.00 O ATOM 0 H GLY A 22 4.386 15.165 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.658 15.835 3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.910 17.522 3.074 1.00 0.00 H new ATOM 333 N ASN A 23 1.617 16.035 1.294 1.00 0.00 N ATOM 334 CA ASN A 23 0.180 16.130 0.907 1.00 0.00 C ATOM 335 C ASN A 23 -0.690 15.479 1.985 1.00 0.00 C ATOM 336 O ASN A 23 -0.192 14.879 2.916 1.00 0.00 O ATOM 337 CB ASN A 23 0.062 15.363 -0.411 1.00 0.00 C ATOM 338 CG ASN A 23 -1.334 15.575 -1.001 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.781 16.696 -1.143 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.045 14.540 -1.353 1.00 0.00 N ATOM 0 H ASN A 23 2.187 15.425 0.708 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.152 17.163 0.801 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.821 15.707 -1.113 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.240 14.301 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.976 14.671 -1.748 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.670 13.599 -1.234 1.00 0.00 H new ATOM 347 N ASP A 24 -1.984 15.593 1.869 1.00 0.00 N ATOM 348 CA ASP A 24 -2.874 14.979 2.895 1.00 0.00 C ATOM 349 C ASP A 24 -3.723 13.866 2.273 1.00 0.00 C ATOM 350 O ASP A 24 -4.694 13.417 2.856 1.00 0.00 O ATOM 351 CB ASP A 24 -3.759 16.125 3.386 1.00 0.00 C ATOM 352 CG ASP A 24 -4.719 16.549 2.272 1.00 0.00 C ATOM 353 OD1 ASP A 24 -5.650 15.808 2.004 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.507 17.609 1.708 1.00 0.00 O ATOM 0 H ASP A 24 -2.462 16.082 1.112 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.310 14.522 3.708 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.322 15.811 4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.141 16.971 3.688 1.00 0.00 H new ATOM 359 N THR A 25 -3.368 13.400 1.107 1.00 0.00 N ATOM 360 CA THR A 25 -4.171 12.309 0.484 1.00 0.00 C ATOM 361 C THR A 25 -3.323 11.464 -0.467 1.00 0.00 C ATOM 362 O THR A 25 -2.252 11.854 -0.888 1.00 0.00 O ATOM 363 CB THR A 25 -5.277 13.008 -0.297 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.858 14.026 0.506 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.341 11.982 -0.689 1.00 0.00 C ATOM 0 H THR A 25 -2.567 13.722 0.564 1.00 0.00 H new ATOM 0 HA THR A 25 -4.561 11.632 1.244 1.00 0.00 H new ATOM 0 HB THR A 25 -4.862 13.461 -1.197 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.264 14.805 0.527 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.135 12.477 -1.248 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.889 11.208 -1.309 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.759 11.529 0.210 1.00 0.00 H new ATOM 373 N ALA A 26 -3.814 10.305 -0.805 1.00 0.00 N ATOM 374 CA ALA A 26 -3.068 9.402 -1.735 1.00 0.00 C ATOM 375 C ALA A 26 -4.010 8.341 -2.318 1.00 0.00 C ATOM 376 O ALA A 26 -5.035 8.031 -1.745 1.00 0.00 O ATOM 377 CB ALA A 26 -2.007 8.734 -0.859 1.00 0.00 C ATOM 0 H ALA A 26 -4.707 9.939 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.635 9.944 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.412 8.051 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.358 9.497 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.494 8.177 -0.058 1.00 0.00 H new ATOM 383 N TYR A 27 -3.654 7.750 -3.428 1.00 0.00 N ATOM 384 CA TYR A 27 -4.516 6.678 -4.003 1.00 0.00 C ATOM 385 C TYR A 27 -4.248 5.408 -3.211 1.00 0.00 C ATOM 386 O TYR A 27 -3.357 5.373 -2.387 1.00 0.00 O ATOM 387 CB TYR A 27 -4.056 6.493 -5.449 1.00 0.00 C ATOM 388 CG TYR A 27 -4.175 7.792 -6.207 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.414 8.202 -6.713 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.040 8.578 -6.416 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.514 9.404 -7.425 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.136 9.775 -7.127 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.374 10.191 -7.634 1.00 0.00 C ATOM 394 OH TYR A 27 -4.470 11.373 -8.338 1.00 0.00 O ATOM 0 H TYR A 27 -2.809 7.962 -3.958 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.579 6.917 -3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.023 6.147 -5.467 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.658 5.725 -5.934 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.291 7.593 -6.555 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.085 8.259 -6.026 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.470 9.724 -7.813 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.256 10.381 -7.286 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.587 11.795 -8.390 1.00 0.00 H new ATOM 404 N TRP A 28 -4.985 4.363 -3.428 1.00 0.00 N ATOM 405 CA TRP A 28 -4.701 3.135 -2.643 1.00 0.00 C ATOM 406 C TRP A 28 -5.288 1.890 -3.294 1.00 0.00 C ATOM 407 O TRP A 28 -6.404 1.884 -3.774 1.00 0.00 O ATOM 408 CB TRP A 28 -5.358 3.365 -1.286 1.00 0.00 C ATOM 409 CG TRP A 28 -6.843 3.330 -1.443 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.629 4.407 -1.670 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.731 2.177 -1.389 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.945 3.987 -1.758 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.059 2.620 -1.592 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.513 0.802 -1.186 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.134 1.731 -1.594 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.592 -0.095 -1.186 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.900 0.368 -1.390 1.00 0.00 C ATOM 0 H TRP A 28 -5.753 4.302 -4.096 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.627 2.964 -2.572 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.038 2.599 -0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.047 4.326 -0.877 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.286 5.427 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.735 4.611 -1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.509 0.435 -1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.139 2.093 -1.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.414 -1.148 -1.028 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.726 -0.328 -1.389 1.00 0.00 H new ATOM 428 N TRP A 29 -4.549 0.825 -3.268 1.00 0.00 N ATOM 429 CA TRP A 29 -5.048 -0.456 -3.832 1.00 0.00 C ATOM 430 C TRP A 29 -4.403 -1.603 -3.059 1.00 0.00 C ATOM 431 O TRP A 29 -3.589 -1.384 -2.186 1.00 0.00 O ATOM 432 CB TRP A 29 -4.631 -0.462 -5.302 1.00 0.00 C ATOM 433 CG TRP A 29 -3.156 -0.279 -5.413 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.265 -1.274 -5.618 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.385 0.953 -5.333 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.995 -0.730 -5.676 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.018 0.641 -5.507 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.739 2.299 -5.132 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.034 1.629 -5.482 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.752 3.297 -5.105 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.402 2.962 -5.280 1.00 0.00 C ATOM 0 H TRP A 29 -3.608 0.784 -2.876 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.129 -0.568 -3.752 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.925 -1.402 -5.768 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.146 0.335 -5.838 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.505 -2.322 -5.720 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.145 -1.274 -5.825 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.777 2.567 -4.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.005 1.366 -5.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.034 4.328 -4.949 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.353 3.734 -5.259 1.00 0.00 H new ATOM 452 N GLU A 30 -4.759 -2.820 -3.345 1.00 0.00 N ATOM 453 CA GLU A 30 -4.152 -3.946 -2.584 1.00 0.00 C ATOM 454 C GLU A 30 -3.133 -4.692 -3.448 1.00 0.00 C ATOM 455 O GLU A 30 -3.185 -4.655 -4.661 1.00 0.00 O ATOM 456 CB GLU A 30 -5.324 -4.860 -2.225 1.00 0.00 C ATOM 457 CG GLU A 30 -5.865 -5.518 -3.495 1.00 0.00 C ATOM 458 CD GLU A 30 -7.193 -6.212 -3.183 1.00 0.00 C ATOM 459 OE1 GLU A 30 -8.124 -5.520 -2.803 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.256 -7.421 -3.328 1.00 0.00 O ATOM 0 H GLU A 30 -5.434 -3.084 -4.062 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.617 -3.600 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.000 -5.623 -1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.111 -4.285 -1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.008 -4.768 -4.273 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.145 -6.242 -3.878 1.00 0.00 H new ATOM 622 N ILE A 42 -1.086 -2.912 0.857 1.00 0.00 N ATOM 623 CA ILE A 42 -1.753 -1.809 0.109 1.00 0.00 C ATOM 624 C ILE A 42 -0.770 -0.668 -0.152 1.00 0.00 C ATOM 625 O ILE A 42 -0.171 -0.130 0.759 1.00 0.00 O ATOM 626 CB ILE A 42 -2.884 -1.333 1.026 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.061 -2.301 0.924 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.345 0.066 0.605 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.060 -3.237 2.130 1.00 0.00 C ATOM 0 HA ILE A 42 -2.121 -2.140 -0.862 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.520 -1.299 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.998 -1.746 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.991 -2.879 0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.149 0.397 1.262 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.509 0.761 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.705 0.036 -0.423 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.900 -3.927 2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.128 -3.802 2.152 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.151 -2.652 3.045 1.00 0.00 H new ATOM 641 N PHE A 43 -0.617 -0.278 -1.385 1.00 0.00 N ATOM 642 CA PHE A 43 0.306 0.847 -1.695 1.00 0.00 C ATOM 643 C PHE A 43 -0.500 2.144 -1.776 1.00 0.00 C ATOM 644 O PHE A 43 -1.576 2.185 -2.349 1.00 0.00 O ATOM 645 CB PHE A 43 0.937 0.505 -3.044 1.00 0.00 C ATOM 646 CG PHE A 43 2.120 -0.409 -2.826 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.916 -1.754 -2.494 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.422 0.088 -2.958 1.00 0.00 C ATOM 649 CE1 PHE A 43 3.013 -2.600 -2.292 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.519 -0.757 -2.755 1.00 0.00 C ATOM 651 CZ PHE A 43 4.315 -2.102 -2.422 1.00 0.00 C ATOM 0 H PHE A 43 -1.090 -0.688 -2.190 1.00 0.00 H new ATOM 0 HA PHE A 43 1.074 0.985 -0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.203 0.021 -3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.256 1.416 -3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.912 -2.139 -2.394 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.580 1.125 -3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.855 -3.637 -2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.523 -0.372 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.161 -2.754 -2.266 1.00 0.00 H new ATOM 661 N TYR A 44 -0.002 3.196 -1.188 1.00 0.00 N ATOM 662 CA TYR A 44 -0.749 4.484 -1.209 1.00 0.00 C ATOM 663 C TYR A 44 -0.025 5.525 -2.057 1.00 0.00 C ATOM 664 O TYR A 44 0.977 6.067 -1.644 1.00 0.00 O ATOM 665 CB TYR A 44 -0.753 4.963 0.235 1.00 0.00 C ATOM 666 CG TYR A 44 -1.618 4.086 1.101 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.801 3.524 0.604 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.244 3.867 2.427 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.602 2.739 1.445 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.044 3.091 3.266 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.224 2.525 2.777 1.00 0.00 C ATOM 672 OH TYR A 44 -4.017 1.759 3.606 1.00 0.00 O ATOM 0 H TYR A 44 0.890 3.219 -0.694 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.747 4.348 -1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.266 4.967 0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.115 5.990 0.278 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.094 3.695 -0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.330 4.300 2.806 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.512 2.298 1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.751 2.928 4.293 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.609 1.710 4.496 1.00 0.00 H new ATOM 682 N LYS A 45 -0.531 5.836 -3.215 1.00 0.00 N ATOM 683 CA LYS A 45 0.142 6.875 -4.051 1.00 0.00 C ATOM 684 C LYS A 45 -0.398 8.268 -3.717 1.00 0.00 C ATOM 685 O LYS A 45 -1.509 8.615 -4.055 1.00 0.00 O ATOM 686 CB LYS A 45 -0.160 6.507 -5.503 1.00 0.00 C ATOM 687 CG LYS A 45 1.130 6.094 -6.208 1.00 0.00 C ATOM 688 CD LYS A 45 0.947 6.227 -7.719 1.00 0.00 C ATOM 689 CE LYS A 45 2.298 6.056 -8.417 1.00 0.00 C ATOM 690 NZ LYS A 45 2.643 4.617 -8.239 1.00 0.00 N ATOM 0 H LYS A 45 -1.372 5.423 -3.619 1.00 0.00 H new ATOM 0 HA LYS A 45 1.216 6.903 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.883 5.692 -5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.611 7.356 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.957 6.721 -5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.385 5.066 -5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.243 5.476 -8.078 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.523 7.202 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.233 6.319 -9.473 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.056 6.702 -7.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.388 4.352 -8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.984 4.459 -7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.799 4.034 -8.408 1.00 0.00 H new ATOM 704 N CYS A 46 0.393 9.072 -3.062 1.00 0.00 N ATOM 705 CA CYS A 46 -0.059 10.447 -2.706 1.00 0.00 C ATOM 706 C CYS A 46 -0.652 11.131 -3.943 1.00 0.00 C ATOM 707 O CYS A 46 -0.214 10.916 -5.056 1.00 0.00 O ATOM 708 CB CYS A 46 1.224 11.142 -2.221 1.00 0.00 C ATOM 709 SG CYS A 46 1.188 12.920 -2.577 1.00 0.00 S ATOM 0 H CYS A 46 1.337 8.835 -2.757 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.840 10.472 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.341 10.986 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.090 10.690 -2.705 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.006 13.383 -2.354 1.00 0.00 H new ATOM 715 N THR A 47 -1.651 11.947 -3.751 1.00 0.00 N ATOM 716 CA THR A 47 -2.284 12.641 -4.908 1.00 0.00 C ATOM 717 C THR A 47 -1.735 14.065 -5.034 1.00 0.00 C ATOM 718 O THR A 47 -2.476 15.027 -5.052 1.00 0.00 O ATOM 719 CB THR A 47 -3.781 12.669 -4.585 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.039 13.694 -3.636 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.209 11.317 -4.009 1.00 0.00 C ATOM 0 H THR A 47 -2.057 12.164 -2.841 1.00 0.00 H new ATOM 0 HA THR A 47 -2.081 12.137 -5.853 1.00 0.00 H new ATOM 0 HB THR A 47 -4.345 12.866 -5.497 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.856 14.568 -4.040 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.274 11.340 -3.780 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.011 10.532 -4.739 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.646 11.115 -3.097 1.00 0.00 H new ATOM 729 N LYS A 48 -0.441 14.205 -5.122 1.00 0.00 N ATOM 730 CA LYS A 48 0.156 15.566 -5.248 1.00 0.00 C ATOM 731 C LYS A 48 1.498 15.489 -5.976 1.00 0.00 C ATOM 732 O LYS A 48 1.667 16.033 -7.049 1.00 0.00 O ATOM 733 CB LYS A 48 0.360 16.046 -3.810 1.00 0.00 C ATOM 734 CG LYS A 48 1.089 17.391 -3.822 1.00 0.00 C ATOM 735 CD LYS A 48 0.065 18.530 -3.820 1.00 0.00 C ATOM 736 CE LYS A 48 0.212 19.354 -5.102 1.00 0.00 C ATOM 737 NZ LYS A 48 0.457 20.748 -4.637 1.00 0.00 N ATOM 0 H LYS A 48 0.229 13.436 -5.112 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.480 16.242 -5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.602 16.146 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.938 15.312 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.739 17.471 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.726 17.463 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.945 18.125 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.215 19.166 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.039 18.990 -5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.687 19.294 -5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.568 21.374 -5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.349 21.070 -4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.323 20.775 -4.062 1.00 0.00 H new ATOM 751 N CYS A 49 2.458 14.819 -5.397 1.00 0.00 N ATOM 752 CA CYS A 49 3.793 14.712 -6.053 1.00 0.00 C ATOM 753 C CYS A 49 3.923 13.373 -6.781 1.00 0.00 C ATOM 754 O CYS A 49 4.796 13.186 -7.605 1.00 0.00 O ATOM 755 CB CYS A 49 4.802 14.801 -4.909 1.00 0.00 C ATOM 756 SG CYS A 49 4.710 13.297 -3.906 1.00 0.00 S ATOM 0 H CYS A 49 2.376 14.342 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 49 3.950 15.492 -6.798 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.809 14.925 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.593 15.675 -4.293 1.00 0.00 H new ATOM 0 HG CYS A 49 3.515 13.180 -3.408 1.00 0.00 H new ATOM 762 N GLY A 50 3.060 12.442 -6.487 1.00 0.00 N ATOM 763 CA GLY A 50 3.138 11.121 -7.167 1.00 0.00 C ATOM 764 C GLY A 50 4.087 10.200 -6.398 1.00 0.00 C ATOM 765 O GLY A 50 5.013 9.644 -6.955 1.00 0.00 O ATOM 0 H GLY A 50 2.306 12.538 -5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.147 10.672 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.490 11.248 -8.191 1.00 0.00 H new ATOM 769 N HIS A 51 3.861 10.022 -5.122 1.00 0.00 N ATOM 770 CA HIS A 51 4.745 9.125 -4.328 1.00 0.00 C ATOM 771 C HIS A 51 3.898 8.002 -3.742 1.00 0.00 C ATOM 772 O HIS A 51 2.736 8.194 -3.449 1.00 0.00 O ATOM 773 CB HIS A 51 5.312 10.010 -3.216 1.00 0.00 C ATOM 774 CG HIS A 51 6.377 9.260 -2.464 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.414 8.604 -3.109 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.584 9.058 -1.121 1.00 0.00 C ATOM 777 CE1 HIS A 51 8.190 8.044 -2.163 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.730 8.291 -0.934 1.00 0.00 N ATOM 0 H HIS A 51 3.103 10.459 -4.598 1.00 0.00 H new ATOM 0 HA HIS A 51 5.541 8.671 -4.919 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.728 10.923 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.515 10.310 -2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.953 9.437 -0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 51 9.077 7.465 -2.372 1.00 0.00 H new ATOM 0 HE2 HIS A 51 8.132 7.984 -0.048 1.00 0.00 H new ATOM 786 N THR A 52 4.443 6.831 -3.568 1.00 0.00 N ATOM 787 CA THR A 52 3.610 5.739 -3.000 1.00 0.00 C ATOM 788 C THR A 52 4.424 4.842 -2.062 1.00 0.00 C ATOM 789 O THR A 52 5.571 4.529 -2.314 1.00 0.00 O ATOM 790 CB THR A 52 3.064 4.966 -4.212 1.00 0.00 C ATOM 791 OG1 THR A 52 1.704 4.641 -3.968 1.00 0.00 O ATOM 792 CG2 THR A 52 3.853 3.675 -4.454 1.00 0.00 C ATOM 0 H THR A 52 5.408 6.587 -3.789 1.00 0.00 H new ATOM 0 HA THR A 52 2.798 6.128 -2.385 1.00 0.00 H new ATOM 0 HB THR A 52 3.161 5.594 -5.098 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.640 3.714 -3.656 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.441 3.153 -5.318 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.899 3.918 -4.642 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.781 3.035 -3.575 1.00 0.00 H new ATOM 800 N TRP A 53 3.820 4.416 -0.985 1.00 0.00 N ATOM 801 CA TRP A 53 4.529 3.524 -0.026 1.00 0.00 C ATOM 802 C TRP A 53 3.662 2.287 0.244 1.00 0.00 C ATOM 803 O TRP A 53 2.929 1.845 -0.619 1.00 0.00 O ATOM 804 CB TRP A 53 4.727 4.369 1.240 1.00 0.00 C ATOM 805 CG TRP A 53 3.455 5.075 1.589 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.648 4.751 2.624 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.837 6.219 0.931 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.572 5.620 2.641 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.643 6.541 1.616 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.191 7.000 -0.184 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.829 7.598 1.208 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.371 8.066 -0.594 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.192 8.361 0.103 1.00 0.00 C ATOM 0 H TRP A 53 2.861 4.650 -0.728 1.00 0.00 H new ATOM 0 HA TRP A 53 5.487 3.163 -0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.037 3.731 2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.524 5.096 1.081 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.816 3.945 3.323 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.818 5.584 3.327 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.098 6.780 -0.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.079 7.823 1.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.651 8.661 -1.451 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.565 9.180 -0.217 1.00 0.00 H new ATOM 824 N ARG A 54 3.733 1.714 1.413 1.00 0.00 N ATOM 825 CA ARG A 54 2.904 0.504 1.688 1.00 0.00 C ATOM 826 C ARG A 54 2.071 0.688 2.960 1.00 0.00 C ATOM 827 O ARG A 54 2.373 1.512 3.800 1.00 0.00 O ATOM 828 CB ARG A 54 3.913 -0.629 1.869 1.00 0.00 C ATOM 829 CG ARG A 54 5.040 -0.164 2.794 1.00 0.00 C ATOM 830 CD ARG A 54 6.236 0.292 1.954 1.00 0.00 C ATOM 831 NE ARG A 54 6.994 1.218 2.840 1.00 0.00 N ATOM 832 CZ ARG A 54 7.763 0.739 3.779 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.245 0.348 4.912 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.052 0.652 3.585 1.00 0.00 N ATOM 0 H ARG A 54 4.323 2.026 2.184 1.00 0.00 H new ATOM 0 HA ARG A 54 2.197 0.305 0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.420 -1.505 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.320 -0.926 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.692 0.654 3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.337 -0.975 3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.851 -0.555 1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.911 0.794 1.043 1.00 0.00 H new ATOM 0 HE ARG A 54 6.912 2.227 2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.239 0.417 5.063 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.847 -0.026 5.646 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.456 0.958 2.700 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.654 0.278 4.318 1.00 0.00 H new