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 23 ASN : amide:sc= -4.78! C(o=-3.8!,f=-6.2!) USER MOD Set 1.2: A 47 THR OG1 : rot 60:sc= 0.978 USER MOD Set 2.1: A 18 CYS SG : rot 151:sc= 1.22 USER MOD Set 2.2: A 21 CYS SG : rot -59:sc= -0.276 USER MOD Set 2.3: A 46 CYS SG : rot -78:sc= -3.9 USER MOD Set 2.4: A 49 CYS SG : rot -59:sc= 0.0934 USER MOD Single : A 13 THR OG1 : rot -38:sc= 0.438 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+ -140:sc= 0 (180deg=-0.0206) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.37 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 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 134:sc= -1.2! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.265 7.144 -3.962 1.00 0.00 N ATOM 188 CA THR A 13 -8.205 7.674 -3.058 1.00 0.00 C ATOM 189 C THR A 13 -8.648 7.612 -1.597 1.00 0.00 C ATOM 190 O THR A 13 -9.823 7.574 -1.289 1.00 0.00 O ATOM 191 CB THR A 13 -8.000 9.127 -3.488 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.259 9.778 -3.572 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.311 9.162 -4.850 1.00 0.00 C ATOM 0 HA THR A 13 -7.289 7.088 -3.130 1.00 0.00 H new ATOM 0 HB THR A 13 -7.377 9.640 -2.755 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.924 9.159 -3.940 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.165 10.198 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.344 8.664 -4.782 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.932 8.650 -5.585 1.00 0.00 H new ATOM 201 N THR A 14 -7.705 7.612 -0.697 1.00 0.00 N ATOM 202 CA THR A 14 -8.044 7.564 0.752 1.00 0.00 C ATOM 203 C THR A 14 -7.356 8.722 1.473 1.00 0.00 C ATOM 204 O THR A 14 -6.433 9.322 0.957 1.00 0.00 O ATOM 205 CB THR A 14 -7.497 6.224 1.247 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.952 5.990 2.572 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.967 6.260 1.230 1.00 0.00 C ATOM 0 H THR A 14 -6.707 7.643 -0.905 1.00 0.00 H new ATOM 0 HA THR A 14 -9.115 7.653 0.936 1.00 0.00 H new ATOM 0 HB THR A 14 -7.847 5.424 0.595 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.604 5.131 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.577 5.305 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.619 6.441 0.213 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.615 7.059 1.882 1.00 0.00 H new ATOM 215 N LYS A 15 -7.791 9.047 2.657 1.00 0.00 N ATOM 216 CA LYS A 15 -7.146 10.172 3.391 1.00 0.00 C ATOM 217 C LYS A 15 -5.879 9.687 4.093 1.00 0.00 C ATOM 218 O LYS A 15 -5.920 8.871 4.993 1.00 0.00 O ATOM 219 CB LYS A 15 -8.184 10.639 4.412 1.00 0.00 C ATOM 220 CG LYS A 15 -9.479 11.009 3.688 1.00 0.00 C ATOM 221 CD LYS A 15 -9.157 11.931 2.511 1.00 0.00 C ATOM 222 CE LYS A 15 -10.437 12.624 2.039 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.157 13.028 0.633 1.00 0.00 N ATOM 0 H LYS A 15 -8.559 8.587 3.146 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.849 10.980 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.374 9.850 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.805 11.499 4.965 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.980 10.109 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.164 11.505 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.418 12.674 2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.720 11.356 1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.294 11.952 2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.670 13.489 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.989 13.511 0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.341 13.672 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.945 12.183 0.065 1.00 0.00 H new ATOM 237 N ILE A 16 -4.754 10.190 3.681 1.00 0.00 N ATOM 238 CA ILE A 16 -3.466 9.782 4.302 1.00 0.00 C ATOM 239 C ILE A 16 -2.457 10.913 4.114 1.00 0.00 C ATOM 240 O ILE A 16 -2.802 11.978 3.648 1.00 0.00 O ATOM 241 CB ILE A 16 -3.049 8.522 3.536 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.013 7.742 4.347 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.450 8.907 2.182 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.264 6.241 4.179 1.00 0.00 C ATOM 0 H ILE A 16 -4.670 10.876 2.931 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.534 9.584 5.372 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.929 7.899 3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.007 7.994 4.011 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.076 8.017 5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.156 8.005 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.191 9.452 1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.575 9.538 2.337 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.527 5.682 4.756 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.265 5.997 4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.179 5.974 3.126 1.00 0.00 H new ATOM 256 N THR A 17 -1.222 10.711 4.461 1.00 0.00 N ATOM 257 CA THR A 17 -0.238 11.813 4.275 1.00 0.00 C ATOM 258 C THR A 17 0.937 11.353 3.417 1.00 0.00 C ATOM 259 O THR A 17 1.133 10.177 3.184 1.00 0.00 O ATOM 260 CB THR A 17 0.227 12.193 5.676 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.660 11.641 6.640 1.00 0.00 O ATOM 262 CG2 THR A 17 0.236 13.716 5.795 1.00 0.00 C ATOM 0 H THR A 17 -0.852 9.848 4.859 1.00 0.00 H new ATOM 0 HA THR A 17 -0.683 12.663 3.758 1.00 0.00 H new ATOM 0 HB THR A 17 1.229 11.803 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.358 11.885 7.540 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.567 14.001 6.794 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.917 14.135 5.054 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.769 14.100 5.623 1.00 0.00 H new ATOM 270 N CYS A 18 1.706 12.283 2.928 1.00 0.00 N ATOM 271 CA CYS A 18 2.861 11.924 2.061 1.00 0.00 C ATOM 272 C CYS A 18 4.188 12.340 2.710 1.00 0.00 C ATOM 273 O CYS A 18 4.436 13.515 2.899 1.00 0.00 O ATOM 274 CB CYS A 18 2.627 12.733 0.794 1.00 0.00 C ATOM 275 SG CYS A 18 3.955 12.416 -0.391 1.00 0.00 S ATOM 0 H CYS A 18 1.584 13.282 3.092 1.00 0.00 H new ATOM 0 HA CYS A 18 2.928 10.851 1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.665 12.468 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.587 13.796 1.033 1.00 0.00 H new ATOM 0 HG CYS A 18 3.501 12.559 -1.601 1.00 0.00 H new ATOM 280 N PRO A 19 5.015 11.369 3.021 1.00 0.00 N ATOM 281 CA PRO A 19 6.334 11.657 3.636 1.00 0.00 C ATOM 282 C PRO A 19 7.270 12.344 2.630 1.00 0.00 C ATOM 283 O PRO A 19 8.403 12.651 2.940 1.00 0.00 O ATOM 284 CB PRO A 19 6.855 10.257 3.978 1.00 0.00 C ATOM 285 CG PRO A 19 5.811 9.215 3.529 1.00 0.00 C ATOM 286 CD PRO A 19 4.679 9.943 2.795 1.00 0.00 C ATOM 0 HA PRO A 19 6.273 12.327 4.494 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.807 10.076 3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.036 10.173 5.050 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.272 8.475 2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.418 8.677 4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.658 9.694 1.734 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.701 9.687 3.202 1.00 0.00 H new ATOM 294 N LYS A 20 6.817 12.574 1.423 1.00 0.00 N ATOM 295 CA LYS A 20 7.698 13.222 0.409 1.00 0.00 C ATOM 296 C LYS A 20 7.376 14.714 0.270 1.00 0.00 C ATOM 297 O LYS A 20 8.151 15.562 0.665 1.00 0.00 O ATOM 298 CB LYS A 20 7.401 12.487 -0.899 1.00 0.00 C ATOM 299 CG LYS A 20 8.709 11.981 -1.509 1.00 0.00 C ATOM 300 CD LYS A 20 9.147 12.925 -2.630 1.00 0.00 C ATOM 301 CE LYS A 20 10.178 13.920 -2.089 1.00 0.00 C ATOM 302 NZ LYS A 20 11.474 13.187 -2.124 1.00 0.00 N ATOM 0 H LYS A 20 5.878 12.341 1.099 1.00 0.00 H new ATOM 0 HA LYS A 20 8.749 13.160 0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.727 11.651 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.896 13.155 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.482 11.925 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.574 10.973 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.575 12.354 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.284 13.460 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.217 14.821 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.929 14.235 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.022 13.409 -1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.293 12.164 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.014 13.476 -2.965 1.00 0.00 H new ATOM 316 N CYS A 21 6.249 15.047 -0.302 1.00 0.00 N ATOM 317 CA CYS A 21 5.906 16.490 -0.474 1.00 0.00 C ATOM 318 C CYS A 21 5.052 16.998 0.695 1.00 0.00 C ATOM 319 O CYS A 21 5.073 18.168 1.021 1.00 0.00 O ATOM 320 CB CYS A 21 5.145 16.570 -1.802 1.00 0.00 C ATOM 321 SG CYS A 21 3.469 15.921 -1.601 1.00 0.00 S ATOM 0 H CYS A 21 5.555 14.388 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 21 6.795 17.120 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.104 17.604 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.674 16.002 -2.567 1.00 0.00 H new ATOM 0 HG CYS A 21 3.527 14.686 -1.201 1.00 0.00 H new ATOM 326 N GLY A 22 4.318 16.133 1.345 1.00 0.00 N ATOM 327 CA GLY A 22 3.493 16.589 2.503 1.00 0.00 C ATOM 328 C GLY A 22 2.010 16.638 2.124 1.00 0.00 C ATOM 329 O GLY A 22 1.210 17.252 2.802 1.00 0.00 O ATOM 0 H GLY A 22 4.254 15.139 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.636 15.913 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.824 17.576 2.826 1.00 0.00 H new ATOM 333 N ASN A 23 1.631 15.995 1.056 1.00 0.00 N ATOM 334 CA ASN A 23 0.194 16.009 0.655 1.00 0.00 C ATOM 335 C ASN A 23 -0.666 15.465 1.798 1.00 0.00 C ATOM 336 O ASN A 23 -0.160 14.952 2.776 1.00 0.00 O ATOM 337 CB ASN A 23 0.112 15.092 -0.565 1.00 0.00 C ATOM 338 CG ASN A 23 -1.314 15.108 -1.119 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.999 14.106 -1.095 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.795 16.210 -1.622 1.00 0.00 N ATOM 0 H ASN A 23 2.250 15.462 0.445 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.167 17.012 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.815 15.423 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.395 14.076 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.745 16.229 -1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.222 17.053 -1.644 1.00 0.00 H new ATOM 347 N ASP A 24 -1.962 15.572 1.689 1.00 0.00 N ATOM 348 CA ASP A 24 -2.841 15.058 2.779 1.00 0.00 C ATOM 349 C ASP A 24 -3.716 13.912 2.265 1.00 0.00 C ATOM 350 O ASP A 24 -4.596 13.434 2.954 1.00 0.00 O ATOM 351 CB ASP A 24 -3.705 16.251 3.190 1.00 0.00 C ATOM 352 CG ASP A 24 -2.927 17.134 4.167 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.179 17.979 3.704 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.092 16.950 5.362 1.00 0.00 O ATOM 0 H ASP A 24 -2.449 15.991 0.897 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.266 14.663 3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.989 16.828 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.627 15.902 3.654 1.00 0.00 H new ATOM 359 N THR A 25 -3.475 13.455 1.066 1.00 0.00 N ATOM 360 CA THR A 25 -4.293 12.331 0.527 1.00 0.00 C ATOM 361 C THR A 25 -3.460 11.474 -0.427 1.00 0.00 C ATOM 362 O THR A 25 -2.383 11.850 -0.841 1.00 0.00 O ATOM 363 CB THR A 25 -5.448 12.983 -0.230 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.061 13.965 0.592 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.472 11.913 -0.608 1.00 0.00 C ATOM 0 H THR A 25 -2.752 13.809 0.440 1.00 0.00 H new ATOM 0 HA THR A 25 -4.648 11.678 1.325 1.00 0.00 H new ATOM 0 HB THR A 25 -5.070 13.459 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.801 14.384 0.105 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.298 12.375 -1.149 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.998 11.163 -1.241 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.851 11.437 0.296 1.00 0.00 H new ATOM 373 N ALA A 26 -3.952 10.322 -0.772 1.00 0.00 N ATOM 374 CA ALA A 26 -3.188 9.435 -1.700 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.370 -2.305 1.00 0.00 C ATOM 376 O ALA A 26 -5.139 8.046 -1.752 1.00 0.00 O ATOM 377 CB ALA A 26 -2.125 8.780 -0.817 1.00 0.00 C ATOM 0 H ALA A 26 -4.848 9.952 -0.455 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.755 9.986 -2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.515 8.108 -1.420 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.491 9.551 -0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.611 8.214 -0.022 1.00 0.00 H new ATOM 383 N TYR A 27 -3.726 7.791 -3.413 1.00 0.00 N ATOM 384 CA TYR A 27 -4.571 6.718 -4.004 1.00 0.00 C ATOM 385 C TYR A 27 -4.310 5.446 -3.208 1.00 0.00 C ATOM 386 O TYR A 27 -3.461 5.426 -2.340 1.00 0.00 O ATOM 387 CB TYR A 27 -4.091 6.539 -5.449 1.00 0.00 C ATOM 388 CG TYR A 27 -4.249 7.825 -6.224 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.463 8.125 -6.853 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.172 8.708 -6.325 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.596 9.314 -7.581 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.301 9.892 -7.053 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.514 10.198 -7.682 1.00 0.00 C ATOM 394 OH TYR A 27 -4.643 11.369 -8.401 1.00 0.00 O ATOM 0 H TYR A 27 -2.874 8.013 -3.929 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.635 6.952 -3.981 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.046 6.230 -5.455 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.661 5.745 -5.932 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.295 7.441 -6.777 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.237 8.474 -5.838 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.533 9.549 -8.064 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.465 10.572 -7.131 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.800 11.867 -8.369 1.00 0.00 H new ATOM 404 N TRP A 28 -5.009 4.383 -3.468 1.00 0.00 N ATOM 405 CA TRP A 28 -4.732 3.159 -2.672 1.00 0.00 C ATOM 406 C TRP A 28 -5.236 1.895 -3.360 1.00 0.00 C ATOM 407 O TRP A 28 -6.343 1.834 -3.858 1.00 0.00 O ATOM 408 CB TRP A 28 -5.483 3.359 -1.359 1.00 0.00 C ATOM 409 CG TRP A 28 -6.946 3.496 -1.637 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.618 4.667 -1.715 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.927 2.445 -1.877 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.949 4.402 -1.985 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.188 3.046 -2.094 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.844 1.041 -1.925 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.328 2.283 -2.350 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.989 0.269 -2.183 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.229 0.888 -2.394 1.00 0.00 C ATOM 0 H TRP A 28 -5.740 4.305 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.659 3.025 -2.538 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.306 2.514 -0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.114 4.249 -0.849 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.186 5.649 -1.587 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.666 5.120 -2.091 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.894 0.554 -1.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.280 2.766 -2.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.914 -0.808 -2.219 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.106 0.289 -2.590 1.00 0.00 H new ATOM 428 N TRP A 29 -4.435 0.873 -3.341 1.00 0.00 N ATOM 429 CA TRP A 29 -4.847 -0.424 -3.936 1.00 0.00 C ATOM 430 C TRP A 29 -4.195 -1.547 -3.130 1.00 0.00 C ATOM 431 O TRP A 29 -3.426 -1.294 -2.224 1.00 0.00 O ATOM 432 CB TRP A 29 -4.354 -0.404 -5.384 1.00 0.00 C ATOM 433 CG TRP A 29 -2.886 -0.150 -5.422 1.00 0.00 C ATOM 434 CD1 TRP A 29 -1.941 -1.100 -5.586 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.180 1.117 -5.303 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.696 -0.497 -5.579 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.792 0.870 -5.407 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.606 2.445 -5.117 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.143 1.904 -5.329 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.668 3.487 -5.038 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.296 3.218 -5.144 1.00 0.00 C ATOM 0 H TRP A 29 -3.500 0.880 -2.933 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.925 -0.583 -3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.579 -1.355 -5.866 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.879 0.369 -5.945 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.127 -2.157 -5.703 1.00 0.00 H new ATOM 0 HE1 TRP A 29 0.185 -1.000 -5.688 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.660 2.664 -5.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.198 1.690 -5.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.006 4.503 -4.895 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.420 4.024 -5.083 1.00 0.00 H new ATOM 452 N GLU A 30 -4.493 -2.776 -3.427 1.00 0.00 N ATOM 453 CA GLU A 30 -3.880 -3.882 -2.639 1.00 0.00 C ATOM 454 C GLU A 30 -2.946 -4.715 -3.521 1.00 0.00 C ATOM 455 O GLU A 30 -3.131 -4.814 -4.718 1.00 0.00 O ATOM 456 CB GLU A 30 -5.062 -4.726 -2.161 1.00 0.00 C ATOM 457 CG GLU A 30 -5.815 -5.283 -3.370 1.00 0.00 C ATOM 458 CD GLU A 30 -6.805 -6.353 -2.909 1.00 0.00 C ATOM 459 OE1 GLU A 30 -6.357 -7.376 -2.419 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.996 -6.131 -3.053 1.00 0.00 O ATOM 0 H GLU A 30 -5.127 -3.064 -4.172 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.278 -3.511 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.708 -5.543 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.731 -4.120 -1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.344 -4.480 -3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.111 -5.708 -4.085 1.00 0.00 H new ATOM 622 N ILE A 42 -1.036 -2.884 0.876 1.00 0.00 N ATOM 623 CA ILE A 42 -1.714 -1.777 0.144 1.00 0.00 C ATOM 624 C ILE A 42 -0.760 -0.598 -0.040 1.00 0.00 C ATOM 625 O ILE A 42 -0.234 -0.056 0.911 1.00 0.00 O ATOM 626 CB ILE A 42 -2.896 -1.379 1.034 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.013 -2.412 0.866 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.411 0.014 0.635 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.316 -1.875 1.462 1.00 0.00 C ATOM 0 HA ILE A 42 -2.036 -2.079 -0.852 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.575 -1.347 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.153 -2.639 -0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.735 -3.344 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.251 0.288 1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.611 0.745 0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.736 -0.002 -0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.105 -2.616 1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.174 -1.670 2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.598 -0.955 0.950 1.00 0.00 H new ATOM 641 N PHE A 43 -0.551 -0.183 -1.257 1.00 0.00 N ATOM 642 CA PHE A 43 0.348 0.976 -1.495 1.00 0.00 C ATOM 643 C PHE A 43 -0.495 2.246 -1.599 1.00 0.00 C ATOM 644 O PHE A 43 -1.604 2.228 -2.106 1.00 0.00 O ATOM 645 CB PHE A 43 1.065 0.684 -2.813 1.00 0.00 C ATOM 646 CG PHE A 43 2.176 -0.310 -2.571 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.874 -1.597 -2.110 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.507 0.055 -2.809 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.904 -2.519 -1.885 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.536 -0.867 -2.584 1.00 0.00 C ATOM 651 CZ PHE A 43 4.234 -2.154 -2.122 1.00 0.00 C ATOM 0 H PHE A 43 -0.963 -0.595 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 43 1.067 1.122 -0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.360 0.287 -3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.471 1.605 -3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.847 -1.879 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.739 1.047 -3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.672 -3.512 -1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.563 -0.586 -2.767 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.028 -2.865 -1.949 1.00 0.00 H new ATOM 661 N TYR A 44 0.004 3.338 -1.101 1.00 0.00 N ATOM 662 CA TYR A 44 -0.782 4.603 -1.145 1.00 0.00 C ATOM 663 C TYR A 44 -0.074 5.672 -1.975 1.00 0.00 C ATOM 664 O TYR A 44 0.918 6.225 -1.553 1.00 0.00 O ATOM 665 CB TYR A 44 -0.827 5.064 0.301 1.00 0.00 C ATOM 666 CG TYR A 44 -1.753 4.201 1.112 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.998 3.819 0.604 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.369 3.815 2.396 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.858 3.043 1.391 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.228 3.047 3.185 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.474 2.660 2.683 1.00 0.00 C ATOM 672 OH TYR A 44 -4.325 1.900 3.459 1.00 0.00 O ATOM 0 H TYR A 44 0.923 3.412 -0.664 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.763 4.445 -1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.175 5.031 0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.158 6.101 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.295 4.121 -0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.404 4.111 2.781 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.818 2.739 1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.930 2.753 4.181 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.905 1.721 4.326 1.00 0.00 H new ATOM 682 N LYS A 45 -0.588 5.991 -3.132 1.00 0.00 N ATOM 683 CA LYS A 45 0.059 7.055 -3.964 1.00 0.00 C ATOM 684 C LYS A 45 -0.478 8.442 -3.597 1.00 0.00 C ATOM 685 O LYS A 45 -1.595 8.789 -3.908 1.00 0.00 O ATOM 686 CB LYS A 45 -0.294 6.725 -5.414 1.00 0.00 C ATOM 687 CG LYS A 45 0.962 6.338 -6.188 1.00 0.00 C ATOM 688 CD LYS A 45 0.822 6.800 -7.635 1.00 0.00 C ATOM 689 CE LYS A 45 1.904 7.837 -7.944 1.00 0.00 C ATOM 690 NZ LYS A 45 2.058 7.808 -9.425 1.00 0.00 N ATOM 0 H LYS A 45 -1.422 5.566 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 45 1.136 7.077 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.014 5.907 -5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.769 7.585 -5.885 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.840 6.795 -5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.108 5.258 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.914 5.950 -8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.166 7.230 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.611 8.828 -7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.841 7.589 -7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.785 8.495 -9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.345 6.855 -9.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.152 8.055 -9.873 1.00 0.00 H new ATOM 704 N CYS A 46 0.317 9.246 -2.947 1.00 0.00 N ATOM 705 CA CYS A 46 -0.146 10.614 -2.576 1.00 0.00 C ATOM 706 C CYS A 46 -0.749 11.303 -3.807 1.00 0.00 C ATOM 707 O CYS A 46 -0.385 11.019 -4.931 1.00 0.00 O ATOM 708 CB CYS A 46 1.133 11.319 -2.079 1.00 0.00 C ATOM 709 SG CYS A 46 1.205 13.052 -2.628 1.00 0.00 S ATOM 0 H CYS A 46 1.267 9.016 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.926 10.626 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.170 11.281 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.009 10.784 -2.446 1.00 0.00 H new ATOM 0 HG CYS A 46 1.575 13.098 -3.874 1.00 0.00 H new ATOM 715 N THR A 47 -1.668 12.207 -3.602 1.00 0.00 N ATOM 716 CA THR A 47 -2.294 12.912 -4.758 1.00 0.00 C ATOM 717 C THR A 47 -1.652 14.290 -4.952 1.00 0.00 C ATOM 718 O THR A 47 -2.317 15.305 -4.910 1.00 0.00 O ATOM 719 CB THR A 47 -3.770 13.057 -4.383 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.903 14.030 -3.356 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.307 11.713 -3.890 1.00 0.00 C ATOM 0 H THR A 47 -2.013 12.488 -2.684 1.00 0.00 H new ATOM 0 HA THR A 47 -2.162 12.367 -5.693 1.00 0.00 H new ATOM 0 HB THR A 47 -4.339 13.373 -5.258 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.559 14.891 -3.674 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.359 11.817 -3.623 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.205 10.969 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.741 11.394 -3.015 1.00 0.00 H new ATOM 729 N LYS A 48 -0.365 14.332 -5.166 1.00 0.00 N ATOM 730 CA LYS A 48 0.315 15.644 -5.365 1.00 0.00 C ATOM 731 C LYS A 48 1.638 15.444 -6.111 1.00 0.00 C ATOM 732 O LYS A 48 1.760 15.772 -7.274 1.00 0.00 O ATOM 733 CB LYS A 48 0.568 16.179 -3.955 1.00 0.00 C ATOM 734 CG LYS A 48 1.191 17.573 -4.045 1.00 0.00 C ATOM 735 CD LYS A 48 0.911 18.345 -2.755 1.00 0.00 C ATOM 736 CE LYS A 48 1.274 19.819 -2.951 1.00 0.00 C ATOM 737 NZ LYS A 48 0.277 20.572 -2.140 1.00 0.00 N ATOM 0 H LYS A 48 0.245 13.515 -5.212 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.284 16.334 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.367 16.222 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.232 15.506 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.266 17.492 -4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.780 18.111 -4.899 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.141 18.252 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.490 17.923 -1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.291 20.023 -2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.222 20.102 -4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.461 21.592 -2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.681 20.363 -2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.354 20.287 -1.143 1.00 0.00 H new ATOM 751 N CYS A 49 2.627 14.911 -5.450 1.00 0.00 N ATOM 752 CA CYS A 49 3.941 14.691 -6.122 1.00 0.00 C ATOM 753 C CYS A 49 3.948 13.339 -6.836 1.00 0.00 C ATOM 754 O CYS A 49 4.728 13.103 -7.738 1.00 0.00 O ATOM 755 CB CYS A 49 4.970 14.708 -4.993 1.00 0.00 C ATOM 756 SG CYS A 49 4.759 13.233 -3.968 1.00 0.00 S ATOM 0 H CYS A 49 2.584 14.618 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 49 4.152 15.449 -6.876 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.979 14.737 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.847 15.606 -4.387 1.00 0.00 H new ATOM 0 HG CYS A 49 3.553 13.210 -3.483 1.00 0.00 H new ATOM 762 N GLY A 50 3.082 12.451 -6.438 1.00 0.00 N ATOM 763 CA GLY A 50 3.032 11.113 -7.089 1.00 0.00 C ATOM 764 C GLY A 50 4.013 10.164 -6.397 1.00 0.00 C ATOM 765 O GLY A 50 4.990 9.736 -6.979 1.00 0.00 O ATOM 0 H GLY A 50 2.405 12.594 -5.688 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.021 10.709 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.283 11.203 -8.146 1.00 0.00 H new ATOM 769 N HIS A 51 3.759 9.828 -5.162 1.00 0.00 N ATOM 770 CA HIS A 51 4.673 8.902 -4.436 1.00 0.00 C ATOM 771 C HIS A 51 3.838 7.849 -3.710 1.00 0.00 C ATOM 772 O HIS A 51 2.800 8.151 -3.158 1.00 0.00 O ATOM 773 CB HIS A 51 5.422 9.787 -3.438 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.928 -2.469 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.140 8.013 -2.886 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.152 8.836 -1.100 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.636 7.415 -1.787 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.068 7.881 -0.671 1.00 0.00 N ATOM 0 H HIS A 51 2.957 10.155 -4.624 1.00 0.00 H new ATOM 0 HA HIS A 51 5.363 8.376 -5.095 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.105 10.450 -3.968 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.717 10.420 -2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.511 9.417 -0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.400 6.652 -1.805 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.264 7.597 0.289 1.00 0.00 H new ATOM 786 N THR A 52 4.260 6.614 -3.704 1.00 0.00 N ATOM 787 CA THR A 52 3.442 5.584 -3.007 1.00 0.00 C ATOM 788 C THR A 52 4.280 4.756 -2.040 1.00 0.00 C ATOM 789 O THR A 52 5.386 4.353 -2.338 1.00 0.00 O ATOM 790 CB THR A 52 2.872 4.681 -4.100 1.00 0.00 C ATOM 791 OG1 THR A 52 2.466 3.448 -3.523 1.00 0.00 O ATOM 792 CG2 THR A 52 3.932 4.417 -5.163 1.00 0.00 C ATOM 0 H THR A 52 5.118 6.279 -4.142 1.00 0.00 H new ATOM 0 HA THR A 52 2.660 6.060 -2.416 1.00 0.00 H new ATOM 0 HB THR A 52 2.017 5.173 -4.563 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.579 3.205 -3.861 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.517 3.773 -5.938 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.246 5.362 -5.606 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.792 3.927 -4.706 1.00 0.00 H new ATOM 800 N TRP A 53 3.735 4.469 -0.894 1.00 0.00 N ATOM 801 CA TRP A 53 4.467 3.630 0.090 1.00 0.00 C ATOM 802 C TRP A 53 3.649 2.360 0.336 1.00 0.00 C ATOM 803 O TRP A 53 2.954 1.899 -0.546 1.00 0.00 O ATOM 804 CB TRP A 53 4.604 4.487 1.356 1.00 0.00 C ATOM 805 CG TRP A 53 3.309 5.163 1.668 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.448 4.781 2.640 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.717 6.336 1.036 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.366 5.641 2.641 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.484 6.614 1.669 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.125 7.174 -0.018 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.684 7.683 1.271 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.319 8.252 -0.418 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.101 8.504 0.227 1.00 0.00 C ATOM 0 H TRP A 53 2.811 4.781 -0.595 1.00 0.00 H new ATOM 0 HA TRP A 53 5.455 3.321 -0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.907 3.861 2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.387 5.233 1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.584 3.942 3.306 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.576 5.566 3.282 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.062 6.987 -0.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.255 7.874 1.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.640 8.891 -1.228 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.486 9.335 -0.086 1.00 0.00 H new ATOM 824 N ARG A 54 3.713 1.775 1.499 1.00 0.00 N ATOM 825 CA ARG A 54 2.918 0.532 1.722 1.00 0.00 C ATOM 826 C ARG A 54 2.210 0.555 3.078 1.00 0.00 C ATOM 827 O ARG A 54 2.647 1.194 4.015 1.00 0.00 O ATOM 828 CB ARG A 54 3.937 -0.607 1.665 1.00 0.00 C ATOM 829 CG ARG A 54 4.948 -0.451 2.803 1.00 0.00 C ATOM 830 CD ARG A 54 6.139 0.380 2.321 1.00 0.00 C ATOM 831 NE ARG A 54 7.052 -0.598 1.668 1.00 0.00 N ATOM 832 CZ ARG A 54 8.338 -0.381 1.655 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.834 0.564 0.905 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.130 -1.109 2.394 1.00 0.00 N ATOM 0 H ARG A 54 4.269 2.094 2.292 1.00 0.00 H new ATOM 0 HA ARG A 54 2.132 0.422 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.428 -1.568 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.452 -0.600 0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.476 0.033 3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.287 -1.431 3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.823 1.153 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.631 0.885 3.153 1.00 0.00 H new ATOM 0 HE ARG A 54 6.672 -1.438 1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.216 1.134 0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.840 0.733 0.896 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.743 -1.848 2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.136 -0.939 2.384 1.00 0.00 H new