USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=14 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 90:sc= -0.156 USER MOD Set 1.2: A 21 CYS SG : rot -60:sc= -1.72! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.2! C(o=-7.7!,f=-12!) USER MOD Set 1.4: A 46 CYS SG : rot 166:sc= -2.04! USER MOD Set 1.5: A 47 THR OG1 : rot 65:sc= 0.916 USER MOD Set 1.6: A 49 CYS SG : rot -61:sc= 0.13 USER MOD Set 1.7: A 51 HIS : no HD1:sc= -0.642 X(o=-7.7,f=-7.6) USER MOD Single : A 13 THR OG1 : rot -46:sc= 0.13 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=0.000926 USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -0.101 (180deg=-2.8!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.547 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+ -148:sc= -0.0267 (180deg=-0.795) USER MOD Single : A 52 THR OG1 : rot -109:sc= -5.39! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.583 7.133 -3.905 1.00 0.00 N ATOM 188 CA THR A 13 -8.460 7.639 -3.066 1.00 0.00 C ATOM 189 C THR A 13 -8.810 7.551 -1.580 1.00 0.00 C ATOM 190 O THR A 13 -9.953 7.387 -1.204 1.00 0.00 O ATOM 191 CB THR A 13 -8.281 9.099 -3.479 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.463 9.825 -3.167 1.00 0.00 O ATOM 193 CG2 THR A 13 -8.011 9.182 -4.981 1.00 0.00 C ATOM 0 HA THR A 13 -7.552 7.053 -3.211 1.00 0.00 H new ATOM 0 HB THR A 13 -7.436 9.527 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.247 9.320 -3.469 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.884 10.225 -5.271 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.104 8.626 -5.219 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.852 8.754 -5.526 1.00 0.00 H new ATOM 201 N THR A 14 -7.825 7.671 -0.734 1.00 0.00 N ATOM 202 CA THR A 14 -8.078 7.611 0.732 1.00 0.00 C ATOM 203 C THR A 14 -7.341 8.761 1.419 1.00 0.00 C ATOM 204 O THR A 14 -6.351 9.258 0.919 1.00 0.00 O ATOM 205 CB THR A 14 -7.514 6.261 1.180 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.815 6.059 2.553 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.998 6.247 0.981 1.00 0.00 C ATOM 0 H THR A 14 -6.849 7.809 -0.997 1.00 0.00 H new ATOM 0 HA THR A 14 -9.135 7.704 0.983 1.00 0.00 H new ATOM 0 HB THR A 14 -7.962 5.464 0.587 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.457 5.194 2.843 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.598 5.285 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.768 6.404 -0.073 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.546 7.043 1.573 1.00 0.00 H new ATOM 215 N LYS A 15 -7.813 9.196 2.552 1.00 0.00 N ATOM 216 CA LYS A 15 -7.129 10.322 3.247 1.00 0.00 C ATOM 217 C LYS A 15 -5.896 9.818 3.996 1.00 0.00 C ATOM 218 O LYS A 15 -5.990 9.080 4.956 1.00 0.00 O ATOM 219 CB LYS A 15 -8.164 10.878 4.224 1.00 0.00 C ATOM 220 CG LYS A 15 -9.098 11.839 3.487 1.00 0.00 C ATOM 221 CD LYS A 15 -10.157 11.039 2.726 1.00 0.00 C ATOM 222 CE LYS A 15 -11.541 11.628 3.007 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.701 12.726 2.013 1.00 0.00 N ATOM 0 H LYS A 15 -8.637 8.825 3.025 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.781 11.083 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.738 10.063 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.665 11.396 5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.577 12.513 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.527 12.458 2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.949 11.066 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.126 9.993 3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.321 10.875 2.893 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.610 12.006 4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.628 13.179 2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.949 13.431 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.638 12.335 1.051 1.00 0.00 H new ATOM 237 N ILE A 16 -4.740 10.228 3.560 1.00 0.00 N ATOM 238 CA ILE A 16 -3.479 9.803 4.229 1.00 0.00 C ATOM 239 C ILE A 16 -2.426 10.889 4.010 1.00 0.00 C ATOM 240 O ILE A 16 -2.669 11.853 3.317 1.00 0.00 O ATOM 241 CB ILE A 16 -3.079 8.489 3.547 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.072 7.746 4.428 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.446 8.777 2.184 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.221 6.239 4.213 1.00 0.00 C ATOM 0 H ILE A 16 -4.613 10.847 2.759 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.586 9.659 5.304 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.968 7.875 3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.057 8.060 4.184 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.238 7.993 5.477 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.165 7.838 1.707 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.163 9.304 1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.558 9.395 2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.504 5.709 4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.232 5.932 4.479 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.033 6.000 3.166 1.00 0.00 H new ATOM 256 N THR A 17 -1.269 10.769 4.591 1.00 0.00 N ATOM 257 CA THR A 17 -0.257 11.841 4.384 1.00 0.00 C ATOM 258 C THR A 17 0.896 11.366 3.504 1.00 0.00 C ATOM 259 O THR A 17 1.018 10.201 3.182 1.00 0.00 O ATOM 260 CB THR A 17 0.245 12.212 5.774 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.572 11.596 6.760 1.00 0.00 O ATOM 262 CG2 THR A 17 0.180 13.729 5.922 1.00 0.00 C ATOM 0 H THR A 17 -0.982 9.994 5.188 1.00 0.00 H new ATOM 0 HA THR A 17 -0.696 12.695 3.869 1.00 0.00 H new ATOM 0 HB THR A 17 1.271 11.868 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.245 11.836 7.652 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.536 14.014 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.807 14.196 5.163 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.850 14.063 5.797 1.00 0.00 H new ATOM 270 N CYS A 18 1.734 12.282 3.102 1.00 0.00 N ATOM 271 CA CYS A 18 2.881 11.924 2.226 1.00 0.00 C ATOM 272 C CYS A 18 4.205 12.402 2.844 1.00 0.00 C ATOM 273 O CYS A 18 4.415 13.589 2.994 1.00 0.00 O ATOM 274 CB CYS A 18 2.602 12.680 0.936 1.00 0.00 C ATOM 275 SG CYS A 18 3.908 12.343 -0.271 1.00 0.00 S ATOM 0 H CYS A 18 1.671 13.270 3.346 1.00 0.00 H new ATOM 0 HA CYS A 18 2.977 10.848 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.635 12.381 0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.547 13.750 1.136 1.00 0.00 H new ATOM 0 HG CYS A 18 3.584 11.304 -0.982 1.00 0.00 H new ATOM 280 N PRO A 19 5.062 11.467 3.180 1.00 0.00 N ATOM 281 CA PRO A 19 6.375 11.813 3.779 1.00 0.00 C ATOM 282 C PRO A 19 7.297 12.485 2.749 1.00 0.00 C ATOM 283 O PRO A 19 8.436 12.792 3.039 1.00 0.00 O ATOM 284 CB PRO A 19 6.933 10.440 4.172 1.00 0.00 C ATOM 285 CG PRO A 19 5.915 9.356 3.764 1.00 0.00 C ATOM 286 CD PRO A 19 4.769 10.027 2.999 1.00 0.00 C ATOM 0 HA PRO A 19 6.295 12.515 4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.889 10.265 3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.117 10.400 5.246 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.395 8.601 3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.532 8.844 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.763 9.743 1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.795 9.757 3.408 1.00 0.00 H new ATOM 294 N LYS A 20 6.829 12.703 1.546 1.00 0.00 N ATOM 295 CA LYS A 20 7.702 13.335 0.515 1.00 0.00 C ATOM 296 C LYS A 20 7.346 14.812 0.314 1.00 0.00 C ATOM 297 O LYS A 20 8.078 15.695 0.712 1.00 0.00 O ATOM 298 CB LYS A 20 7.432 12.542 -0.763 1.00 0.00 C ATOM 299 CG LYS A 20 8.593 11.582 -1.023 1.00 0.00 C ATOM 300 CD LYS A 20 9.384 12.058 -2.243 1.00 0.00 C ATOM 301 CE LYS A 20 10.750 12.582 -1.793 1.00 0.00 C ATOM 302 NZ LYS A 20 10.467 13.881 -1.118 1.00 0.00 N ATOM 0 H LYS A 20 5.885 12.472 1.236 1.00 0.00 H new ATOM 0 HA LYS A 20 8.752 13.313 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.500 11.985 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.312 13.222 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.244 11.536 -0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.215 10.574 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.512 11.238 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.834 12.843 -2.762 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.236 11.882 -1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.419 12.717 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.118 14.608 -1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.486 14.167 -1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.599 13.775 -0.092 1.00 0.00 H new ATOM 316 N CYS A 21 6.234 15.089 -0.313 1.00 0.00 N ATOM 317 CA CYS A 21 5.853 16.514 -0.548 1.00 0.00 C ATOM 318 C CYS A 21 5.053 17.064 0.638 1.00 0.00 C ATOM 319 O CYS A 21 5.020 18.256 0.873 1.00 0.00 O ATOM 320 CB CYS A 21 5.011 16.502 -1.828 1.00 0.00 C ATOM 321 SG CYS A 21 3.368 15.830 -1.481 1.00 0.00 S ATOM 0 H CYS A 21 5.576 14.396 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 21 6.726 17.159 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.923 17.513 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.505 15.902 -2.592 1.00 0.00 H new ATOM 0 HG CYS A 21 3.482 14.615 -1.034 1.00 0.00 H new ATOM 326 N GLY A 22 4.420 16.211 1.396 1.00 0.00 N ATOM 327 CA GLY A 22 3.644 16.701 2.572 1.00 0.00 C ATOM 328 C GLY A 22 2.163 16.843 2.210 1.00 0.00 C ATOM 329 O GLY A 22 1.437 17.602 2.820 1.00 0.00 O ATOM 0 H GLY A 22 4.406 15.201 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.757 16.007 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.039 17.662 2.902 1.00 0.00 H new ATOM 333 N ASN A 23 1.703 16.117 1.228 1.00 0.00 N ATOM 334 CA ASN A 23 0.266 16.215 0.845 1.00 0.00 C ATOM 335 C ASN A 23 -0.604 15.582 1.932 1.00 0.00 C ATOM 336 O ASN A 23 -0.107 15.044 2.902 1.00 0.00 O ATOM 337 CB ASN A 23 0.142 15.437 -0.465 1.00 0.00 C ATOM 338 CG ASN A 23 -1.246 15.667 -1.063 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.873 16.675 -0.802 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.759 14.768 -1.858 1.00 0.00 N ATOM 0 H ASN A 23 2.258 15.463 0.676 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.062 17.248 0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.911 15.760 -1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.301 14.374 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.685 14.912 -2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.233 13.922 -2.078 1.00 0.00 H new ATOM 347 N ASP A 24 -1.898 15.641 1.781 1.00 0.00 N ATOM 348 CA ASP A 24 -2.793 15.044 2.813 1.00 0.00 C ATOM 349 C ASP A 24 -3.642 13.925 2.206 1.00 0.00 C ATOM 350 O ASP A 24 -4.599 13.469 2.802 1.00 0.00 O ATOM 351 CB ASP A 24 -3.681 16.197 3.280 1.00 0.00 C ATOM 352 CG ASP A 24 -4.657 16.573 2.164 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.216 16.686 1.032 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.829 16.742 2.460 1.00 0.00 O ATOM 0 H ASP A 24 -2.374 16.075 0.990 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.231 14.600 3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.230 15.907 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.068 17.058 3.547 1.00 0.00 H new ATOM 359 N THR A 25 -3.305 13.466 1.032 1.00 0.00 N ATOM 360 CA THR A 25 -4.115 12.373 0.423 1.00 0.00 C ATOM 361 C THR A 25 -3.276 11.501 -0.512 1.00 0.00 C ATOM 362 O THR A 25 -2.208 11.877 -0.954 1.00 0.00 O ATOM 363 CB THR A 25 -5.205 13.075 -0.378 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.751 14.143 0.388 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.300 12.066 -0.731 1.00 0.00 C ATOM 0 H THR A 25 -2.516 13.794 0.475 1.00 0.00 H new ATOM 0 HA THR A 25 -4.514 11.713 1.194 1.00 0.00 H new ATOM 0 HB THR A 25 -4.782 13.482 -1.296 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.450 14.593 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.082 12.564 -1.304 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.873 11.258 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.726 11.656 0.185 1.00 0.00 H new ATOM 373 N ALA A 26 -3.775 10.337 -0.819 1.00 0.00 N ATOM 374 CA ALA A 26 -3.048 9.409 -1.733 1.00 0.00 C ATOM 375 C ALA A 26 -4.012 8.345 -2.269 1.00 0.00 C ATOM 376 O ALA A 26 -4.997 8.019 -1.636 1.00 0.00 O ATOM 377 CB ALA A 26 -1.970 8.760 -0.863 1.00 0.00 C ATOM 0 H ALA A 26 -4.667 9.984 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.622 9.923 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.389 8.061 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.310 9.531 -0.465 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.441 8.225 -0.038 1.00 0.00 H new ATOM 383 N TYR A 27 -3.729 7.776 -3.410 1.00 0.00 N ATOM 384 CA TYR A 27 -4.626 6.711 -3.942 1.00 0.00 C ATOM 385 C TYR A 27 -4.309 5.421 -3.191 1.00 0.00 C ATOM 386 O TYR A 27 -3.321 5.345 -2.490 1.00 0.00 O ATOM 387 CB TYR A 27 -4.268 6.566 -5.423 1.00 0.00 C ATOM 388 CG TYR A 27 -4.307 7.916 -6.099 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.528 8.460 -6.518 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.118 8.619 -6.316 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.556 9.709 -7.152 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.144 9.865 -6.950 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.364 10.411 -7.367 1.00 0.00 C ATOM 394 OH TYR A 27 -4.391 11.640 -7.994 1.00 0.00 O ATOM 0 H TYR A 27 -2.922 8.000 -3.992 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.685 6.940 -3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.275 6.128 -5.524 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.967 5.886 -5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.447 7.917 -6.352 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.177 8.199 -5.993 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.497 10.130 -7.475 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.224 10.406 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.479 11.992 -8.063 1.00 0.00 H new ATOM 404 N TRP A 28 -5.118 4.408 -3.305 1.00 0.00 N ATOM 405 CA TRP A 28 -4.794 3.163 -2.557 1.00 0.00 C ATOM 406 C TRP A 28 -5.378 1.920 -3.220 1.00 0.00 C ATOM 407 O TRP A 28 -6.473 1.923 -3.746 1.00 0.00 O ATOM 408 CB TRP A 28 -5.418 3.343 -1.179 1.00 0.00 C ATOM 409 CG TRP A 28 -6.906 3.278 -1.292 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.721 4.338 -1.498 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.771 2.107 -1.214 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.030 3.892 -1.550 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.112 2.523 -1.380 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.521 0.736 -1.015 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.169 1.613 -1.351 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.583 -0.183 -0.986 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.904 0.256 -1.153 1.00 0.00 C ATOM 0 H TRP A 28 -5.968 4.385 -3.868 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.715 3.014 -2.522 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.060 2.567 -0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.117 4.300 -0.754 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.402 5.364 -1.604 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.836 4.500 -1.696 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.507 0.389 -0.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.185 1.955 -1.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.381 -1.233 -0.834 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.717 -0.455 -1.129 1.00 0.00 H new ATOM 428 N TRP A 29 -4.647 0.849 -3.155 1.00 0.00 N ATOM 429 CA TRP A 29 -5.113 -0.440 -3.725 1.00 0.00 C ATOM 430 C TRP A 29 -4.362 -1.567 -3.021 1.00 0.00 C ATOM 431 O TRP A 29 -3.436 -1.326 -2.273 1.00 0.00 O ATOM 432 CB TRP A 29 -4.766 -0.389 -5.211 1.00 0.00 C ATOM 433 CG TRP A 29 -3.291 -0.236 -5.371 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.434 -1.244 -5.643 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.488 0.972 -5.270 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.151 -0.729 -5.721 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.134 0.634 -5.497 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.801 2.315 -5.006 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.125 1.597 -5.463 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.791 3.288 -4.971 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.453 2.930 -5.198 1.00 0.00 C ATOM 0 H TRP A 29 -3.725 0.812 -2.721 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.182 -0.609 -3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.104 -1.299 -5.706 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.283 0.444 -5.688 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.705 -2.281 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.321 -1.287 -5.919 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.827 2.601 -4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.902 1.315 -5.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.044 4.318 -4.768 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.321 3.682 -5.168 1.00 0.00 H new ATOM 452 N GLU A 30 -4.738 -2.790 -3.238 1.00 0.00 N ATOM 453 CA GLU A 30 -4.021 -3.899 -2.553 1.00 0.00 C ATOM 454 C GLU A 30 -3.060 -4.581 -3.531 1.00 0.00 C ATOM 455 O GLU A 30 -3.391 -4.815 -4.677 1.00 0.00 O ATOM 456 CB GLU A 30 -5.116 -4.870 -2.109 1.00 0.00 C ATOM 457 CG GLU A 30 -5.885 -5.370 -3.333 1.00 0.00 C ATOM 458 CD GLU A 30 -7.383 -5.142 -3.125 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.825 -4.022 -3.324 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.064 -6.091 -2.771 1.00 0.00 O ATOM 0 H GLU A 30 -5.502 -3.071 -3.853 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.426 -3.550 -1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.675 -5.712 -1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.797 -4.375 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.547 -4.845 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.687 -6.430 -3.492 1.00 0.00 H new ATOM 622 N ILE A 42 -1.231 -2.949 0.994 1.00 0.00 N ATOM 623 CA ILE A 42 -1.903 -1.847 0.246 1.00 0.00 C ATOM 624 C ILE A 42 -0.908 -0.720 -0.047 1.00 0.00 C ATOM 625 O ILE A 42 -0.271 -0.196 0.845 1.00 0.00 O ATOM 626 CB ILE A 42 -3.008 -1.353 1.184 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.202 -2.306 1.115 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.457 0.052 0.765 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.742 -3.728 1.437 1.00 0.00 C ATOM 0 HA ILE A 42 -2.297 -2.180 -0.714 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.623 -1.321 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.971 -1.993 1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.649 -2.274 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.243 0.398 1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.609 0.735 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.838 0.023 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.594 -4.406 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.988 -4.039 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.315 -3.754 2.440 1.00 0.00 H new ATOM 641 N PHE A 43 -0.783 -0.331 -1.284 1.00 0.00 N ATOM 642 CA PHE A 43 0.156 0.776 -1.620 1.00 0.00 C ATOM 643 C PHE A 43 -0.622 2.092 -1.696 1.00 0.00 C ATOM 644 O PHE A 43 -1.709 2.152 -2.238 1.00 0.00 O ATOM 645 CB PHE A 43 0.746 0.405 -2.979 1.00 0.00 C ATOM 646 CG PHE A 43 1.857 -0.598 -2.783 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.566 -1.878 -2.296 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.177 -0.247 -3.086 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.597 -2.808 -2.112 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.208 -1.177 -2.903 1.00 0.00 C ATOM 651 CZ PHE A 43 3.919 -2.457 -2.416 1.00 0.00 C ATOM 0 H PHE A 43 -1.288 -0.730 -2.075 1.00 0.00 H new ATOM 0 HA PHE A 43 0.941 0.908 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.028 -0.013 -3.622 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.128 1.296 -3.478 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.547 -2.148 -2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.401 0.741 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.373 -3.795 -1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.227 -0.906 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.714 -3.174 -2.275 1.00 0.00 H new ATOM 661 N TYR A 44 -0.085 3.138 -1.134 1.00 0.00 N ATOM 662 CA TYR A 44 -0.801 4.445 -1.147 1.00 0.00 C ATOM 663 C TYR A 44 -0.065 5.468 -2.013 1.00 0.00 C ATOM 664 O TYR A 44 0.972 5.961 -1.635 1.00 0.00 O ATOM 665 CB TYR A 44 -0.756 4.914 0.298 1.00 0.00 C ATOM 666 CG TYR A 44 -1.717 4.128 1.146 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.018 3.877 0.701 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.304 3.675 2.399 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.907 3.167 1.520 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.190 2.973 3.218 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.493 2.718 2.780 1.00 0.00 C ATOM 672 OH TYR A 44 -4.370 2.023 3.587 1.00 0.00 O ATOM 0 H TYR A 44 0.821 3.145 -0.665 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.810 4.343 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.255 4.803 0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.003 5.974 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.337 4.228 -0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.296 3.868 2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.912 2.966 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.869 2.627 4.189 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.923 1.784 4.426 1.00 0.00 H new ATOM 682 N LYS A 45 -0.601 5.817 -3.147 1.00 0.00 N ATOM 683 CA LYS A 45 0.082 6.837 -4.000 1.00 0.00 C ATOM 684 C LYS A 45 -0.440 8.241 -3.698 1.00 0.00 C ATOM 685 O LYS A 45 -1.552 8.591 -4.033 1.00 0.00 O ATOM 686 CB LYS A 45 -0.225 6.451 -5.444 1.00 0.00 C ATOM 687 CG LYS A 45 1.056 6.011 -6.147 1.00 0.00 C ATOM 688 CD LYS A 45 0.818 5.980 -7.654 1.00 0.00 C ATOM 689 CE LYS A 45 1.660 7.065 -8.330 1.00 0.00 C ATOM 690 NZ LYS A 45 2.006 6.505 -9.666 1.00 0.00 N ATOM 0 H LYS A 45 -1.474 5.446 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 45 1.155 6.855 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.958 5.644 -5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.667 7.297 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.869 6.697 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.358 5.025 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.080 5.000 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.239 6.139 -7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.102 7.996 -8.425 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.556 7.288 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.584 7.192 -10.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.542 5.622 -9.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.133 6.309 -10.197 1.00 0.00 H new ATOM 704 N CYS A 46 0.367 9.050 -3.079 1.00 0.00 N ATOM 705 CA CYS A 46 -0.056 10.442 -2.758 1.00 0.00 C ATOM 706 C CYS A 46 -0.645 11.109 -4.007 1.00 0.00 C ATOM 707 O CYS A 46 -0.112 10.998 -5.093 1.00 0.00 O ATOM 708 CB CYS A 46 1.241 11.125 -2.313 1.00 0.00 C ATOM 709 SG CYS A 46 1.133 12.919 -2.526 1.00 0.00 S ATOM 0 H CYS A 46 1.311 8.807 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.829 10.497 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.440 10.890 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.079 10.736 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 46 2.101 13.492 -1.874 1.00 0.00 H new ATOM 715 N THR A 47 -1.747 11.791 -3.858 1.00 0.00 N ATOM 716 CA THR A 47 -2.382 12.456 -5.033 1.00 0.00 C ATOM 717 C THR A 47 -1.831 13.875 -5.210 1.00 0.00 C ATOM 718 O THR A 47 -2.574 14.820 -5.381 1.00 0.00 O ATOM 719 CB THR A 47 -3.878 12.503 -4.707 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.129 13.570 -3.803 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.313 11.180 -4.070 1.00 0.00 C ATOM 0 H THR A 47 -2.237 11.917 -2.972 1.00 0.00 H new ATOM 0 HA THR A 47 -2.181 11.920 -5.961 1.00 0.00 H new ATOM 0 HB THR A 47 -4.443 12.660 -5.626 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.934 14.424 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.378 11.219 -3.840 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.122 10.362 -4.764 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.750 11.016 -3.151 1.00 0.00 H new ATOM 729 N LYS A 48 -0.535 14.031 -5.173 1.00 0.00 N ATOM 730 CA LYS A 48 0.054 15.391 -5.344 1.00 0.00 C ATOM 731 C LYS A 48 1.408 15.299 -6.050 1.00 0.00 C ATOM 732 O LYS A 48 1.555 15.701 -7.187 1.00 0.00 O ATOM 733 CB LYS A 48 0.234 15.933 -3.926 1.00 0.00 C ATOM 734 CG LYS A 48 0.928 17.294 -3.986 1.00 0.00 C ATOM 735 CD LYS A 48 0.559 18.112 -2.746 1.00 0.00 C ATOM 736 CE LYS A 48 0.213 19.543 -3.163 1.00 0.00 C ATOM 737 NZ LYS A 48 1.436 20.050 -3.844 1.00 0.00 N ATOM 0 H LYS A 48 0.139 13.279 -5.032 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.581 16.036 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.735 16.028 -3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.825 15.237 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.009 17.161 -4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.629 17.827 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.289 17.656 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.390 18.118 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.648 19.563 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.041 20.156 -2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.525 21.073 -3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.273 19.565 -3.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.366 19.866 -4.865 1.00 0.00 H new ATOM 751 N CYS A 49 2.401 14.777 -5.383 1.00 0.00 N ATOM 752 CA CYS A 49 3.746 14.667 -6.017 1.00 0.00 C ATOM 753 C CYS A 49 3.880 13.336 -6.758 1.00 0.00 C ATOM 754 O CYS A 49 4.716 13.178 -7.626 1.00 0.00 O ATOM 755 CB CYS A 49 4.740 14.741 -4.858 1.00 0.00 C ATOM 756 SG CYS A 49 4.646 13.220 -3.881 1.00 0.00 S ATOM 0 H CYS A 49 2.340 14.423 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 49 3.919 15.454 -6.752 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.751 14.878 -5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.518 15.603 -4.230 1.00 0.00 H new ATOM 0 HG CYS A 49 3.446 13.088 -3.398 1.00 0.00 H new ATOM 762 N GLY A 50 3.063 12.378 -6.427 1.00 0.00 N ATOM 763 CA GLY A 50 3.144 11.062 -7.118 1.00 0.00 C ATOM 764 C GLY A 50 4.097 10.135 -6.359 1.00 0.00 C ATOM 765 O GLY A 50 5.000 9.559 -6.933 1.00 0.00 O ATOM 0 H GLY A 50 2.343 12.448 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.154 10.611 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.494 11.199 -8.141 1.00 0.00 H new ATOM 769 N HIS A 51 3.895 9.970 -5.079 1.00 0.00 N ATOM 770 CA HIS A 51 4.783 9.064 -4.300 1.00 0.00 C ATOM 771 C HIS A 51 3.929 7.964 -3.679 1.00 0.00 C ATOM 772 O HIS A 51 2.792 8.192 -3.318 1.00 0.00 O ATOM 773 CB HIS A 51 5.406 9.943 -3.214 1.00 0.00 C ATOM 774 CG HIS A 51 6.159 9.080 -2.237 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.099 8.149 -2.646 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.121 8.996 -0.865 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.586 7.551 -1.542 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.022 8.029 -0.431 1.00 0.00 N ATOM 0 H HIS A 51 3.155 10.423 -4.542 1.00 0.00 H new ATOM 0 HA HIS A 51 5.552 8.590 -4.910 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.079 10.673 -3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.629 10.504 -2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.488 9.590 -0.222 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.341 6.779 -1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.211 7.746 0.531 1.00 0.00 H new ATOM 786 N THR A 52 4.439 6.773 -3.555 1.00 0.00 N ATOM 787 CA THR A 52 3.598 5.704 -2.958 1.00 0.00 C ATOM 788 C THR A 52 4.408 4.807 -2.015 1.00 0.00 C ATOM 789 O THR A 52 5.553 4.486 -2.263 1.00 0.00 O ATOM 790 CB THR A 52 3.028 4.921 -4.149 1.00 0.00 C ATOM 791 OG1 THR A 52 1.701 4.521 -3.840 1.00 0.00 O ATOM 792 CG2 THR A 52 3.869 3.678 -4.449 1.00 0.00 C ATOM 0 H THR A 52 5.381 6.497 -3.834 1.00 0.00 H new ATOM 0 HA THR A 52 2.802 6.117 -2.339 1.00 0.00 H new ATOM 0 HB THR A 52 3.043 5.565 -5.028 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.677 3.552 -3.696 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.440 3.145 -5.297 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.889 3.978 -4.687 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.877 3.025 -3.576 1.00 0.00 H new ATOM 800 N TRP A 53 3.797 4.395 -0.941 1.00 0.00 N ATOM 801 CA TRP A 53 4.488 3.506 0.033 1.00 0.00 C ATOM 802 C TRP A 53 3.625 2.261 0.264 1.00 0.00 C ATOM 803 O TRP A 53 2.896 1.843 -0.613 1.00 0.00 O ATOM 804 CB TRP A 53 4.627 4.344 1.310 1.00 0.00 C ATOM 805 CG TRP A 53 3.329 5.024 1.610 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.460 4.645 2.573 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.742 6.191 0.964 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.374 5.502 2.557 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.501 6.471 1.581 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.159 7.024 -0.090 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.703 7.537 1.167 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.356 8.099 -0.506 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.130 8.351 0.122 1.00 0.00 C ATOM 0 H TRP A 53 2.838 4.639 -0.694 1.00 0.00 H new ATOM 0 HA TRP A 53 5.464 3.161 -0.310 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.916 3.706 2.145 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.417 5.085 1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.592 3.810 3.245 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.577 5.427 3.189 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.102 6.836 -0.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.241 7.730 1.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.686 8.735 -1.314 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.516 9.177 -0.205 1.00 0.00 H new ATOM 824 N ARG A 54 3.686 1.660 1.420 1.00 0.00 N ATOM 825 CA ARG A 54 2.850 0.448 1.656 1.00 0.00 C ATOM 826 C ARG A 54 2.114 0.551 2.993 1.00 0.00 C ATOM 827 O ARG A 54 2.475 1.325 3.857 1.00 0.00 O ATOM 828 CB ARG A 54 3.835 -0.720 1.671 1.00 0.00 C ATOM 829 CG ARG A 54 4.972 -0.417 2.648 1.00 0.00 C ATOM 830 CD ARG A 54 6.004 -1.546 2.592 1.00 0.00 C ATOM 831 NE ARG A 54 7.102 -1.020 1.736 1.00 0.00 N ATOM 832 CZ ARG A 54 8.320 -0.966 2.199 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.540 -0.506 3.401 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.317 -1.372 1.463 1.00 0.00 N ATOM 0 H ARG A 54 4.271 1.951 2.203 1.00 0.00 H new ATOM 0 HA ARG A 54 2.085 0.326 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.324 -1.637 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.235 -0.885 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.442 0.533 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.580 -0.318 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.367 -1.799 3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.574 -2.454 2.169 1.00 0.00 H new ATOM 0 HE ARG A 54 6.902 -0.702 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.760 -0.189 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.492 -0.463 3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.145 -1.732 0.524 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.269 -1.329 1.826 1.00 0.00 H new