USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 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 60:sc= -0.166 USER MOD Set 1.2: A 21 CYS SG : rot -53:sc= -1.47! USER MOD Set 1.3: A 23 ASN : amide:sc= -2.29! C(o=-7.5!,f=-11!) USER MOD Set 1.4: A 46 CYS SG : rot 171:sc= -2.74! USER MOD Set 1.5: A 47 THR OG1 : rot 61:sc= 0.738 USER MOD Set 1.6: A 49 CYS SG : rot -57:sc= 0.192 USER MOD Set 1.7: A 51 HIS : no HD1:sc= -1.77 X(o=-7.5,f=-7.8) USER MOD Single : A 13 THR OG1 : rot -26:sc= 0.609 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= -0.46 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -80:sc= -6.67! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.488 6.987 -3.813 1.00 0.00 N ATOM 188 CA THR A 13 -8.376 7.536 -2.988 1.00 0.00 C ATOM 189 C THR A 13 -8.703 7.429 -1.499 1.00 0.00 C ATOM 190 O THR A 13 -9.832 7.199 -1.112 1.00 0.00 O ATOM 191 CB THR A 13 -8.261 9.004 -3.397 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.559 9.577 -3.475 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.572 9.105 -4.758 1.00 0.00 C ATOM 0 HA THR A 13 -7.447 6.988 -3.148 1.00 0.00 H new ATOM 0 HB THR A 13 -7.672 9.542 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.216 8.875 -3.665 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.491 10.153 -5.048 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.576 8.668 -4.695 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.158 8.567 -5.503 1.00 0.00 H new ATOM 201 N THR A 14 -7.720 7.603 -0.663 1.00 0.00 N ATOM 202 CA THR A 14 -7.959 7.525 0.803 1.00 0.00 C ATOM 203 C THR A 14 -7.263 8.697 1.495 1.00 0.00 C ATOM 204 O THR A 14 -6.302 9.242 0.991 1.00 0.00 O ATOM 205 CB THR A 14 -7.340 6.196 1.242 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.790 5.878 2.552 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.815 6.312 1.237 1.00 0.00 C ATOM 0 H THR A 14 -6.756 7.797 -0.934 1.00 0.00 H new ATOM 0 HA THR A 14 -9.017 7.576 1.058 1.00 0.00 H new ATOM 0 HB THR A 14 -7.642 5.408 0.552 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.397 5.026 2.835 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.377 5.364 1.550 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.472 6.556 0.232 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.508 7.099 1.926 1.00 0.00 H new ATOM 215 N LYS A 15 -7.735 9.093 2.641 1.00 0.00 N ATOM 216 CA LYS A 15 -7.085 10.232 3.345 1.00 0.00 C ATOM 217 C LYS A 15 -5.825 9.748 4.062 1.00 0.00 C ATOM 218 O LYS A 15 -5.885 9.018 5.030 1.00 0.00 O ATOM 219 CB LYS A 15 -8.122 10.732 4.351 1.00 0.00 C ATOM 220 CG LYS A 15 -9.258 11.438 3.607 1.00 0.00 C ATOM 221 CD LYS A 15 -9.210 12.939 3.904 1.00 0.00 C ATOM 222 CE LYS A 15 -10.611 13.430 4.276 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.654 13.384 5.764 1.00 0.00 N ATOM 0 H LYS A 15 -8.537 8.682 3.119 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.781 11.023 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.516 9.896 4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.656 11.417 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.166 11.266 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.219 11.026 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.515 13.137 4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.842 13.481 3.033 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.786 14.441 3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.381 12.794 3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.586 13.707 6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.492 12.409 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.915 14.004 6.152 1.00 0.00 H new ATOM 237 N ILE A 16 -4.685 10.154 3.586 1.00 0.00 N ATOM 238 CA ILE A 16 -3.407 9.733 4.220 1.00 0.00 C ATOM 239 C ILE A 16 -2.373 10.838 4.018 1.00 0.00 C ATOM 240 O ILE A 16 -2.669 11.865 3.449 1.00 0.00 O ATOM 241 CB ILE A 16 -3.005 8.450 3.485 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.982 7.679 4.322 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.395 8.793 2.123 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.220 6.177 4.156 1.00 0.00 C ATOM 0 H ILE A 16 -4.582 10.766 2.776 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.490 9.558 5.293 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.892 7.835 3.334 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.970 7.935 4.007 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.069 7.959 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.113 7.874 1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.126 9.335 1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.511 9.415 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.492 5.625 4.751 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.227 5.929 4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.111 5.905 3.106 1.00 0.00 H new ATOM 256 N THR A 17 -1.168 10.659 4.471 1.00 0.00 N ATOM 257 CA THR A 17 -0.167 11.741 4.274 1.00 0.00 C ATOM 258 C THR A 17 0.976 11.279 3.377 1.00 0.00 C ATOM 259 O THR A 17 1.108 10.114 3.058 1.00 0.00 O ATOM 260 CB THR A 17 0.341 12.098 5.665 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.450 11.442 6.647 1.00 0.00 O ATOM 262 CG2 THR A 17 0.241 13.610 5.845 1.00 0.00 C ATOM 0 H THR A 17 -0.835 9.828 4.960 1.00 0.00 H new ATOM 0 HA THR A 17 -0.611 12.604 3.778 1.00 0.00 H new ATOM 0 HB THR A 17 1.377 11.778 5.778 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.120 11.672 7.540 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.601 13.883 6.837 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.848 14.107 5.089 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.798 13.921 5.738 1.00 0.00 H new ATOM 270 N CYS A 18 1.791 12.201 2.952 1.00 0.00 N ATOM 271 CA CYS A 18 2.921 11.853 2.051 1.00 0.00 C ATOM 272 C CYS A 18 4.257 12.308 2.655 1.00 0.00 C ATOM 273 O CYS A 18 4.506 13.491 2.765 1.00 0.00 O ATOM 274 CB CYS A 18 2.621 12.645 0.787 1.00 0.00 C ATOM 275 SG CYS A 18 3.895 12.334 -0.459 1.00 0.00 S ATOM 0 H CYS A 18 1.722 13.190 3.193 1.00 0.00 H new ATOM 0 HA CYS A 18 3.010 10.780 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.643 12.364 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.579 13.710 1.017 1.00 0.00 H new ATOM 0 HG CYS A 18 3.922 11.066 -0.745 1.00 0.00 H new ATOM 280 N PRO A 19 5.085 11.359 3.020 1.00 0.00 N ATOM 281 CA PRO A 19 6.408 11.689 3.600 1.00 0.00 C ATOM 282 C PRO A 19 7.283 12.401 2.561 1.00 0.00 C ATOM 283 O PRO A 19 8.359 12.877 2.866 1.00 0.00 O ATOM 284 CB PRO A 19 6.981 10.309 3.938 1.00 0.00 C ATOM 285 CG PRO A 19 5.958 9.233 3.530 1.00 0.00 C ATOM 286 CD PRO A 19 4.751 9.921 2.882 1.00 0.00 C ATOM 0 HA PRO A 19 6.356 12.357 4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.923 10.153 3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.196 10.240 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.410 8.528 2.833 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.643 8.661 4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.632 9.631 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.820 9.670 3.391 1.00 0.00 H new ATOM 294 N LYS A 20 6.834 12.470 1.336 1.00 0.00 N ATOM 295 CA LYS A 20 7.644 13.138 0.280 1.00 0.00 C ATOM 296 C LYS A 20 7.326 14.634 0.215 1.00 0.00 C ATOM 297 O LYS A 20 8.167 15.467 0.487 1.00 0.00 O ATOM 298 CB LYS A 20 7.240 12.447 -1.023 1.00 0.00 C ATOM 299 CG LYS A 20 8.452 11.727 -1.616 1.00 0.00 C ATOM 300 CD LYS A 20 9.432 12.755 -2.184 1.00 0.00 C ATOM 301 CE LYS A 20 10.824 12.517 -1.591 1.00 0.00 C ATOM 302 NZ LYS A 20 11.758 12.600 -2.750 1.00 0.00 N ATOM 0 H LYS A 20 5.940 12.092 1.022 1.00 0.00 H new ATOM 0 HA LYS A 20 8.713 13.057 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.437 11.735 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.857 13.180 -1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.942 11.127 -0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.132 11.042 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.470 12.675 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.093 13.764 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.064 13.266 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.884 11.543 -1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.733 12.447 -2.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.509 11.871 -3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.684 13.540 -3.189 1.00 0.00 H new ATOM 316 N CYS A 21 6.123 14.988 -0.154 1.00 0.00 N ATOM 317 CA CYS A 21 5.778 16.437 -0.242 1.00 0.00 C ATOM 318 C CYS A 21 4.877 16.858 0.928 1.00 0.00 C ATOM 319 O CYS A 21 4.637 18.030 1.144 1.00 0.00 O ATOM 320 CB CYS A 21 5.067 16.602 -1.590 1.00 0.00 C ATOM 321 SG CYS A 21 3.401 15.903 -1.507 1.00 0.00 S ATOM 0 H CYS A 21 5.371 14.343 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 21 6.661 17.072 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.013 17.658 -1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.639 16.106 -2.374 1.00 0.00 H new ATOM 0 HG CYS A 21 3.465 14.681 -1.068 1.00 0.00 H new ATOM 326 N GLY A 22 4.397 15.919 1.699 1.00 0.00 N ATOM 327 CA GLY A 22 3.539 16.279 2.869 1.00 0.00 C ATOM 328 C GLY A 22 2.065 16.355 2.463 1.00 0.00 C ATOM 329 O GLY A 22 1.237 16.843 3.207 1.00 0.00 O ATOM 0 H GLY A 22 4.560 14.920 1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.665 15.539 3.659 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.858 17.238 3.277 1.00 0.00 H new ATOM 333 N ASN A 23 1.721 15.876 1.302 1.00 0.00 N ATOM 334 CA ASN A 23 0.292 15.929 0.875 1.00 0.00 C ATOM 335 C ASN A 23 -0.606 15.369 1.978 1.00 0.00 C ATOM 336 O ASN A 23 -0.138 14.797 2.943 1.00 0.00 O ATOM 337 CB ASN A 23 0.206 15.049 -0.373 1.00 0.00 C ATOM 338 CG ASN A 23 -1.034 15.433 -1.182 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.366 16.596 -1.292 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.738 14.497 -1.759 1.00 0.00 N ATOM 0 H ASN A 23 2.362 15.452 0.631 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.036 16.949 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.103 15.172 -0.981 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.156 13.998 -0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.566 14.743 -2.302 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.460 13.520 -1.667 1.00 0.00 H new ATOM 347 N ASP A 24 -1.892 15.521 1.839 1.00 0.00 N ATOM 348 CA ASP A 24 -2.819 14.991 2.876 1.00 0.00 C ATOM 349 C ASP A 24 -3.683 13.876 2.281 1.00 0.00 C ATOM 350 O ASP A 24 -4.614 13.398 2.901 1.00 0.00 O ATOM 351 CB ASP A 24 -3.684 16.184 3.284 1.00 0.00 C ATOM 352 CG ASP A 24 -3.159 16.773 4.595 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.466 16.062 5.304 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.459 17.924 4.867 1.00 0.00 O ATOM 0 H ASP A 24 -2.342 15.989 1.052 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.290 14.566 3.729 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.669 16.942 2.501 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.721 15.870 3.404 1.00 0.00 H new ATOM 359 N THR A 25 -3.379 13.448 1.086 1.00 0.00 N ATOM 360 CA THR A 25 -4.190 12.359 0.472 1.00 0.00 C ATOM 361 C THR A 25 -3.353 11.526 -0.497 1.00 0.00 C ATOM 362 O THR A 25 -2.294 11.929 -0.939 1.00 0.00 O ATOM 363 CB THR A 25 -5.309 13.060 -0.291 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.835 14.118 0.498 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.411 12.049 -0.606 1.00 0.00 C ATOM 0 H THR A 25 -2.612 13.801 0.513 1.00 0.00 H new ATOM 0 HA THR A 25 -4.568 11.678 1.235 1.00 0.00 H new ATOM 0 HB THR A 25 -4.918 13.472 -1.221 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.553 14.568 0.005 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.214 12.544 -1.152 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.002 11.243 -1.215 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.804 11.638 0.324 1.00 0.00 H new ATOM 373 N ALA A 26 -3.836 10.364 -0.830 1.00 0.00 N ATOM 374 CA ALA A 26 -3.099 9.476 -1.776 1.00 0.00 C ATOM 375 C ALA A 26 -4.047 8.412 -2.340 1.00 0.00 C ATOM 376 O ALA A 26 -5.051 8.089 -1.737 1.00 0.00 O ATOM 377 CB ALA A 26 -2.009 8.821 -0.927 1.00 0.00 C ATOM 0 H ALA A 26 -4.718 9.986 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.686 10.021 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.418 8.149 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.361 9.592 -0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.469 8.255 -0.117 1.00 0.00 H new ATOM 383 N TYR A 27 -3.729 7.840 -3.470 1.00 0.00 N ATOM 384 CA TYR A 27 -4.611 6.776 -4.023 1.00 0.00 C ATOM 385 C TYR A 27 -4.321 5.491 -3.253 1.00 0.00 C ATOM 386 O TYR A 27 -3.417 5.449 -2.444 1.00 0.00 O ATOM 387 CB TYR A 27 -4.210 6.615 -5.493 1.00 0.00 C ATOM 388 CG TYR A 27 -4.223 7.957 -6.185 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.432 8.512 -6.621 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.024 8.645 -6.396 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.439 9.754 -7.268 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.029 9.884 -7.041 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.237 10.441 -7.477 1.00 0.00 C ATOM 394 OH TYR A 27 -4.242 11.665 -8.113 1.00 0.00 O ATOM 0 H TYR A 27 -2.905 8.061 -4.028 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.672 7.012 -3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.216 6.172 -5.560 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.898 5.933 -5.993 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.359 7.982 -6.458 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.091 8.217 -6.059 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.371 10.182 -7.606 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.101 10.412 -7.203 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.325 12.005 -8.176 1.00 0.00 H new ATOM 404 N TRP A 28 -5.060 4.442 -3.470 1.00 0.00 N ATOM 405 CA TRP A 28 -4.762 3.206 -2.700 1.00 0.00 C ATOM 406 C TRP A 28 -5.306 1.954 -3.382 1.00 0.00 C ATOM 407 O TRP A 28 -6.390 1.941 -3.930 1.00 0.00 O ATOM 408 CB TRP A 28 -5.460 3.393 -1.356 1.00 0.00 C ATOM 409 CG TRP A 28 -6.933 3.523 -1.577 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.596 4.689 -1.759 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.935 2.468 -1.642 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.941 4.415 -1.933 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.200 3.060 -1.868 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.870 1.068 -1.527 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.358 2.291 -1.978 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.034 0.291 -1.636 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.276 0.901 -1.861 1.00 0.00 C ATOM 0 H TRP A 28 -5.837 4.385 -4.128 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.685 3.064 -2.611 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.252 2.544 -0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.076 4.281 -0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.149 5.672 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.654 5.127 -2.090 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.918 0.587 -1.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.312 2.767 -2.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.972 -0.783 -1.546 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.168 0.298 -1.944 1.00 0.00 H new ATOM 428 N TRP A 29 -4.562 0.890 -3.302 1.00 0.00 N ATOM 429 CA TRP A 29 -5.014 -0.400 -3.885 1.00 0.00 C ATOM 430 C TRP A 29 -4.346 -1.535 -3.109 1.00 0.00 C ATOM 431 O TRP A 29 -3.534 -1.300 -2.237 1.00 0.00 O ATOM 432 CB TRP A 29 -4.576 -0.382 -5.351 1.00 0.00 C ATOM 433 CG TRP A 29 -3.099 -0.199 -5.446 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.208 -1.189 -5.672 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.328 1.030 -5.333 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.937 -0.646 -5.708 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.959 0.720 -5.504 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.680 2.370 -5.100 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.026 1.706 -5.447 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.693 3.366 -5.041 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.342 3.035 -5.215 1.00 0.00 C ATOM 0 H TRP A 29 -3.648 0.859 -2.851 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.093 -0.544 -3.824 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.866 -1.314 -5.836 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.084 0.424 -5.880 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.449 -2.234 -5.803 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.087 -1.188 -5.866 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.718 2.636 -4.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.065 1.445 -5.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.976 4.393 -4.861 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.414 3.805 -5.170 1.00 0.00 H new ATOM 452 N GLU A 30 -4.682 -2.758 -3.391 1.00 0.00 N ATOM 453 CA GLU A 30 -4.060 -3.876 -2.631 1.00 0.00 C ATOM 454 C GLU A 30 -3.047 -4.618 -3.507 1.00 0.00 C ATOM 455 O GLU A 30 -3.135 -4.611 -4.718 1.00 0.00 O ATOM 456 CB GLU A 30 -5.223 -4.797 -2.261 1.00 0.00 C ATOM 457 CG GLU A 30 -5.931 -5.261 -3.535 1.00 0.00 C ATOM 458 CD GLU A 30 -6.020 -6.788 -3.542 1.00 0.00 C ATOM 459 OE1 GLU A 30 -4.982 -7.422 -3.443 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.123 -7.297 -3.645 1.00 0.00 O ATOM 0 H GLU A 30 -5.354 -3.033 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.520 -3.525 -1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.856 -5.658 -1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.925 -4.272 -1.613 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.930 -4.828 -3.587 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.387 -4.914 -4.413 1.00 0.00 H new ATOM 622 N ILE A 42 -1.105 -2.917 0.906 1.00 0.00 N ATOM 623 CA ILE A 42 -1.800 -1.815 0.179 1.00 0.00 C ATOM 624 C ILE A 42 -0.836 -0.655 -0.071 1.00 0.00 C ATOM 625 O ILE A 42 -0.263 -0.103 0.848 1.00 0.00 O ATOM 626 CB ILE A 42 -2.931 -1.376 1.109 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.066 -2.403 1.035 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.445 0.009 0.684 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.361 -1.794 1.578 1.00 0.00 C ATOM 0 HA ILE A 42 -2.172 -2.136 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.563 -1.314 2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.210 -2.724 0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.803 -3.290 1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.251 0.318 1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.631 0.732 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.818 -0.039 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.162 -2.531 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.215 -1.496 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.629 -0.921 0.984 1.00 0.00 H new ATOM 641 N PHE A 43 -0.664 -0.272 -1.303 1.00 0.00 N ATOM 642 CA PHE A 43 0.249 0.864 -1.601 1.00 0.00 C ATOM 643 C PHE A 43 -0.562 2.157 -1.684 1.00 0.00 C ATOM 644 O PHE A 43 -1.678 2.172 -2.170 1.00 0.00 O ATOM 645 CB PHE A 43 0.890 0.524 -2.945 1.00 0.00 C ATOM 646 CG PHE A 43 2.013 -0.460 -2.725 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.722 -1.792 -2.402 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.343 -0.043 -2.841 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.762 -2.705 -2.195 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.384 -0.957 -2.635 1.00 0.00 C ATOM 651 CZ PHE A 43 4.093 -2.287 -2.311 1.00 0.00 C ATOM 0 H PHE A 43 -1.114 -0.695 -2.115 1.00 0.00 H new ATOM 0 HA PHE A 43 1.008 1.011 -0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.146 0.100 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.271 1.429 -3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.695 -2.114 -2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.567 0.984 -3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.538 -3.732 -1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.411 -0.636 -2.726 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.896 -2.991 -2.150 1.00 0.00 H new ATOM 661 N TYR A 44 -0.019 3.235 -1.192 1.00 0.00 N ATOM 662 CA TYR A 44 -0.765 4.526 -1.214 1.00 0.00 C ATOM 663 C TYR A 44 -0.032 5.570 -2.052 1.00 0.00 C ATOM 664 O TYR A 44 0.995 6.070 -1.652 1.00 0.00 O ATOM 665 CB TYR A 44 -0.765 4.983 0.236 1.00 0.00 C ATOM 666 CG TYR A 44 -1.735 4.175 1.049 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.024 3.926 0.573 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.345 3.698 2.301 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.926 3.194 1.355 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.243 2.973 3.087 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.536 2.720 2.615 1.00 0.00 C ATOM 672 OH TYR A 44 -4.426 2.004 3.390 1.00 0.00 O ATOM 0 H TYR A 44 0.911 3.279 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.761 4.405 -1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.237 4.884 0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.030 6.039 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.324 4.297 -0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.346 3.890 2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.922 2.995 0.987 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.940 2.608 4.057 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.995 1.750 4.233 1.00 0.00 H new ATOM 682 N LYS A 45 -0.553 5.930 -3.191 1.00 0.00 N ATOM 683 CA LYS A 45 0.136 6.969 -4.015 1.00 0.00 C ATOM 684 C LYS A 45 -0.435 8.364 -3.734 1.00 0.00 C ATOM 685 O LYS A 45 -1.548 8.680 -4.098 1.00 0.00 O ATOM 686 CB LYS A 45 -0.100 6.572 -5.472 1.00 0.00 C ATOM 687 CG LYS A 45 1.220 6.149 -6.113 1.00 0.00 C ATOM 688 CD LYS A 45 1.104 6.255 -7.634 1.00 0.00 C ATOM 689 CE LYS A 45 1.999 7.391 -8.137 1.00 0.00 C ATOM 690 NZ LYS A 45 2.824 6.781 -9.217 1.00 0.00 N ATOM 0 H LYS A 45 -1.416 5.557 -3.586 1.00 0.00 H new ATOM 0 HA LYS A 45 1.199 7.018 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.819 5.754 -5.524 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.530 7.409 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.031 6.783 -5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.465 5.126 -5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.398 5.314 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.068 6.441 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.405 8.223 -8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.625 7.784 -7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.464 7.499 -9.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.383 5.996 -8.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.201 6.421 -9.968 1.00 0.00 H new ATOM 704 N CYS A 46 0.336 9.201 -3.095 1.00 0.00 N ATOM 705 CA CYS A 46 -0.132 10.585 -2.788 1.00 0.00 C ATOM 706 C CYS A 46 -0.697 11.235 -4.057 1.00 0.00 C ATOM 707 O CYS A 46 -0.164 11.081 -5.138 1.00 0.00 O ATOM 708 CB CYS A 46 1.138 11.295 -2.281 1.00 0.00 C ATOM 709 SG CYS A 46 1.158 13.053 -2.738 1.00 0.00 S ATOM 0 H CYS A 46 1.278 8.984 -2.769 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.935 10.629 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.198 11.201 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.019 10.802 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 46 2.136 13.650 -2.123 1.00 0.00 H new ATOM 715 N THR A 47 -1.780 11.952 -3.928 1.00 0.00 N ATOM 716 CA THR A 47 -2.394 12.604 -5.121 1.00 0.00 C ATOM 717 C THR A 47 -1.813 14.008 -5.324 1.00 0.00 C ATOM 718 O THR A 47 -2.535 14.959 -5.549 1.00 0.00 O ATOM 719 CB THR A 47 -3.890 12.688 -4.805 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.121 13.761 -3.902 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.362 11.377 -4.172 1.00 0.00 C ATOM 0 H THR A 47 -2.267 12.115 -3.047 1.00 0.00 H new ATOM 0 HA THR A 47 -2.199 12.045 -6.036 1.00 0.00 H new ATOM 0 HB THR A 47 -4.444 12.859 -5.728 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.843 14.604 -4.318 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.427 11.443 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.186 10.554 -4.865 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.809 11.199 -3.250 1.00 0.00 H new ATOM 729 N LYS A 48 -0.517 14.147 -5.250 1.00 0.00 N ATOM 730 CA LYS A 48 0.097 15.494 -5.443 1.00 0.00 C ATOM 731 C LYS A 48 1.444 15.368 -6.163 1.00 0.00 C ATOM 732 O LYS A 48 1.560 15.667 -7.334 1.00 0.00 O ATOM 733 CB LYS A 48 0.287 16.054 -4.032 1.00 0.00 C ATOM 734 CG LYS A 48 0.784 17.498 -4.119 1.00 0.00 C ATOM 735 CD LYS A 48 1.006 18.048 -2.709 1.00 0.00 C ATOM 736 CE LYS A 48 -0.003 19.163 -2.428 1.00 0.00 C ATOM 737 NZ LYS A 48 0.516 19.857 -1.215 1.00 0.00 N ATOM 0 H LYS A 48 0.142 13.390 -5.065 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.526 16.145 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.654 16.015 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.003 15.444 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.713 17.540 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.057 18.112 -4.650 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.895 17.250 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.022 18.431 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.079 19.848 -3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.000 18.758 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.124 20.636 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.571 19.182 -0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.464 20.238 -1.412 1.00 0.00 H new ATOM 751 N CYS A 49 2.461 14.926 -5.474 1.00 0.00 N ATOM 752 CA CYS A 49 3.793 14.784 -6.129 1.00 0.00 C ATOM 753 C CYS A 49 3.890 13.432 -6.835 1.00 0.00 C ATOM 754 O CYS A 49 4.726 13.223 -7.691 1.00 0.00 O ATOM 755 CB CYS A 49 4.810 14.871 -4.989 1.00 0.00 C ATOM 756 SG CYS A 49 4.721 13.370 -3.981 1.00 0.00 S ATOM 0 H CYS A 49 2.428 14.658 -4.490 1.00 0.00 H new ATOM 0 HA CYS A 49 3.966 15.550 -6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.815 14.991 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.607 15.747 -4.373 1.00 0.00 H new ATOM 0 HG CYS A 49 3.511 13.221 -3.530 1.00 0.00 H new ATOM 762 N GLY A 50 3.037 12.513 -6.480 1.00 0.00 N ATOM 763 CA GLY A 50 3.072 11.174 -7.126 1.00 0.00 C ATOM 764 C GLY A 50 4.060 10.270 -6.386 1.00 0.00 C ATOM 765 O GLY A 50 5.005 9.768 -6.961 1.00 0.00 O ATOM 0 H GLY A 50 2.316 12.633 -5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.077 10.728 -7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.366 11.271 -8.171 1.00 0.00 H new ATOM 769 N HIS A 51 3.842 10.044 -5.119 1.00 0.00 N ATOM 770 CA HIS A 51 4.760 9.159 -4.353 1.00 0.00 C ATOM 771 C HIS A 51 3.932 8.064 -3.691 1.00 0.00 C ATOM 772 O HIS A 51 2.791 8.280 -3.337 1.00 0.00 O ATOM 773 CB HIS A 51 5.408 10.065 -3.305 1.00 0.00 C ATOM 774 CG HIS A 51 6.148 9.225 -2.302 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.992 8.194 -2.682 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.180 9.250 -0.930 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.493 7.646 -1.561 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.030 8.252 -0.463 1.00 0.00 N ATOM 0 H HIS A 51 3.067 10.435 -4.583 1.00 0.00 H new ATOM 0 HA HIS A 51 5.516 8.678 -4.973 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.093 10.763 -3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.646 10.661 -2.804 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.629 9.939 -0.307 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.185 6.817 -1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.252 8.031 0.508 1.00 0.00 H new ATOM 786 N THR A 52 4.465 6.887 -3.528 1.00 0.00 N ATOM 787 CA THR A 52 3.641 5.824 -2.898 1.00 0.00 C ATOM 788 C THR A 52 4.456 4.970 -1.922 1.00 0.00 C ATOM 789 O THR A 52 5.643 4.767 -2.085 1.00 0.00 O ATOM 790 CB THR A 52 3.090 4.996 -4.071 1.00 0.00 C ATOM 791 OG1 THR A 52 1.727 4.691 -3.818 1.00 0.00 O ATOM 792 CG2 THR A 52 3.872 3.690 -4.249 1.00 0.00 C ATOM 0 H THR A 52 5.412 6.620 -3.796 1.00 0.00 H new ATOM 0 HA THR A 52 2.838 6.243 -2.292 1.00 0.00 H new ATOM 0 HB THR A 52 3.192 5.582 -4.985 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.671 3.934 -3.199 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.457 3.129 -5.086 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.919 3.917 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.797 3.094 -3.340 1.00 0.00 H new ATOM 800 N TRP A 53 3.803 4.461 -0.914 1.00 0.00 N ATOM 801 CA TRP A 53 4.493 3.602 0.087 1.00 0.00 C ATOM 802 C TRP A 53 3.632 2.361 0.356 1.00 0.00 C ATOM 803 O TRP A 53 2.934 1.889 -0.520 1.00 0.00 O ATOM 804 CB TRP A 53 4.626 4.481 1.335 1.00 0.00 C ATOM 805 CG TRP A 53 3.317 5.140 1.628 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.453 4.756 2.595 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.709 6.291 0.969 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.353 5.593 2.571 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.464 6.555 1.586 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.109 7.123 -0.094 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.647 7.603 1.164 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.285 8.179 -0.519 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.057 8.415 0.111 1.00 0.00 C ATOM 0 H TRP A 53 2.808 4.606 -0.740 1.00 0.00 H new ATOM 0 HA TRP A 53 5.469 3.246 -0.243 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.938 3.876 2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.397 5.235 1.180 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.599 3.930 3.275 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.557 5.510 3.203 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.055 6.949 -0.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.299 7.784 1.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.600 8.812 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.428 9.228 -0.221 1.00 0.00 H new ATOM 824 N ARG A 54 3.665 1.823 1.543 1.00 0.00 N ATOM 825 CA ARG A 54 2.837 0.612 1.823 1.00 0.00 C ATOM 826 C ARG A 54 2.049 0.780 3.125 1.00 0.00 C ATOM 827 O ARG A 54 2.420 1.542 3.996 1.00 0.00 O ATOM 828 CB ARG A 54 3.839 -0.535 1.948 1.00 0.00 C ATOM 829 CG ARG A 54 4.956 -0.137 2.914 1.00 0.00 C ATOM 830 CD ARG A 54 6.029 -1.226 2.930 1.00 0.00 C ATOM 831 NE ARG A 54 7.318 -0.493 3.059 1.00 0.00 N ATOM 832 CZ ARG A 54 8.433 -1.156 3.195 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.516 -2.387 2.769 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.466 -0.590 3.757 1.00 0.00 N ATOM 0 H ARG A 54 4.223 2.164 2.326 1.00 0.00 H new ATOM 0 HA ARG A 54 2.103 0.433 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.336 -1.433 2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.258 -0.774 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.393 0.814 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.551 0.004 3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.881 -1.914 3.762 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.002 -1.820 2.017 1.00 0.00 H new ATOM 0 HE ARG A 54 7.329 0.527 3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.709 -2.830 2.330 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.388 -2.906 2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.402 0.372 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.337 -1.109 3.863 1.00 0.00 H new