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 11:sc= 0.827 USER MOD Set 1.2: A 21 CYS SG : rot -54:sc= -1.43! USER MOD Set 1.3: A 23 ASN : amide:sc= -7.2! C(o=-14!,f=-16!) USER MOD Set 1.4: A 46 CYS SG : rot 170:sc= -5.37! USER MOD Set 1.5: A 47 THR OG1 : rot 150:sc= -0.953 USER MOD Set 1.6: A 49 CYS SG : rot -56:sc= -0.0228 USER MOD Single : A 13 THR OG1 : rot -42:sc= 0.15 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= -0.351 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= -0.25 K(o=-0.25,f=-0.82) USER MOD Single : A 52 THR OG1 : rot -148:sc= -4.61! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.437 7.297 -4.050 1.00 0.00 N ATOM 188 CA THR A 13 -8.343 7.824 -3.182 1.00 0.00 C ATOM 189 C THR A 13 -8.706 7.677 -1.704 1.00 0.00 C ATOM 190 O THR A 13 -9.859 7.558 -1.341 1.00 0.00 O ATOM 191 CB THR A 13 -8.214 9.301 -3.549 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.438 9.966 -3.264 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.892 9.434 -5.038 1.00 0.00 C ATOM 0 HA THR A 13 -7.411 7.279 -3.334 1.00 0.00 H new ATOM 0 HB THR A 13 -7.411 9.752 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.189 9.403 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.800 10.489 -5.298 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.953 8.924 -5.254 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.693 8.984 -5.625 1.00 0.00 H new ATOM 201 N THR A 14 -7.721 7.699 -0.849 1.00 0.00 N ATOM 202 CA THR A 14 -7.989 7.578 0.612 1.00 0.00 C ATOM 203 C THR A 14 -7.305 8.728 1.348 1.00 0.00 C ATOM 204 O THR A 14 -6.330 9.281 0.878 1.00 0.00 O ATOM 205 CB THR A 14 -7.380 6.237 1.027 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.670 5.991 2.397 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.864 6.276 0.825 1.00 0.00 C ATOM 0 H THR A 14 -6.737 7.796 -1.101 1.00 0.00 H new ATOM 0 HA THR A 14 -9.052 7.622 0.848 1.00 0.00 H new ATOM 0 HB THR A 14 -7.805 5.441 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.282 5.132 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.433 5.320 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.642 6.464 -0.225 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.436 7.072 1.435 1.00 0.00 H new ATOM 215 N LYS A 15 -7.800 9.098 2.493 1.00 0.00 N ATOM 216 CA LYS A 15 -7.165 10.219 3.239 1.00 0.00 C ATOM 217 C LYS A 15 -5.922 9.725 3.979 1.00 0.00 C ATOM 218 O LYS A 15 -6.001 8.939 4.903 1.00 0.00 O ATOM 219 CB LYS A 15 -8.228 10.699 4.228 1.00 0.00 C ATOM 220 CG LYS A 15 -9.551 10.918 3.492 1.00 0.00 C ATOM 221 CD LYS A 15 -9.917 12.404 3.532 1.00 0.00 C ATOM 222 CE LYS A 15 -11.208 12.591 4.333 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.979 13.814 5.153 1.00 0.00 N ATOM 0 H LYS A 15 -8.612 8.676 2.944 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.840 11.021 2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.359 9.964 5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.906 11.626 4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.465 10.581 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.340 10.326 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.108 12.976 3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.047 12.785 2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.067 12.713 3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.410 11.725 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.822 14.008 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.159 13.666 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.796 14.623 4.526 1.00 0.00 H new ATOM 237 N ILE A 16 -4.777 10.190 3.574 1.00 0.00 N ATOM 238 CA ILE A 16 -3.512 9.772 4.235 1.00 0.00 C ATOM 239 C ILE A 16 -2.485 10.889 4.075 1.00 0.00 C ATOM 240 O ILE A 16 -2.803 11.958 3.604 1.00 0.00 O ATOM 241 CB ILE A 16 -3.075 8.504 3.495 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.049 7.749 4.339 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.450 8.871 2.146 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.265 6.244 4.172 1.00 0.00 C ATOM 0 H ILE A 16 -4.662 10.849 2.804 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.623 9.580 5.302 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.948 7.874 3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.039 8.019 4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.148 8.028 5.388 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.143 7.962 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.181 9.405 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.580 9.507 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.534 5.703 4.773 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.271 5.982 4.501 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.144 5.973 3.123 1.00 0.00 H new ATOM 256 N THR A 17 -1.264 10.672 4.455 1.00 0.00 N ATOM 257 CA THR A 17 -0.263 11.762 4.296 1.00 0.00 C ATOM 258 C THR A 17 0.905 11.307 3.426 1.00 0.00 C ATOM 259 O THR A 17 1.078 10.134 3.156 1.00 0.00 O ATOM 260 CB THR A 17 0.206 12.098 5.706 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.700 11.550 6.654 1.00 0.00 O ATOM 262 CG2 THR A 17 0.254 13.617 5.857 1.00 0.00 C ATOM 0 H THR A 17 -0.916 9.804 4.862 1.00 0.00 H new ATOM 0 HA THR A 17 -0.693 12.632 3.800 1.00 0.00 H new ATOM 0 HB THR A 17 1.196 11.677 5.879 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.396 11.766 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.588 13.872 6.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.948 14.033 5.127 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.740 14.031 5.689 1.00 0.00 H new ATOM 270 N CYS A 18 1.695 12.237 2.973 1.00 0.00 N ATOM 271 CA CYS A 18 2.849 11.885 2.101 1.00 0.00 C ATOM 272 C CYS A 18 4.170 12.304 2.762 1.00 0.00 C ATOM 273 O CYS A 18 4.424 13.480 2.928 1.00 0.00 O ATOM 274 CB CYS A 18 2.613 12.698 0.836 1.00 0.00 C ATOM 275 SG CYS A 18 3.931 12.379 -0.361 1.00 0.00 S ATOM 0 H CYS A 18 1.591 13.232 3.170 1.00 0.00 H new ATOM 0 HA CYS A 18 2.921 10.814 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.647 12.439 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.580 13.760 1.078 1.00 0.00 H new ATOM 0 HG CYS A 18 4.642 11.366 0.036 1.00 0.00 H new ATOM 280 N PRO A 19 4.977 11.333 3.116 1.00 0.00 N ATOM 281 CA PRO A 19 6.282 11.622 3.758 1.00 0.00 C ATOM 282 C PRO A 19 7.239 12.314 2.774 1.00 0.00 C ATOM 283 O PRO A 19 8.354 12.651 3.121 1.00 0.00 O ATOM 284 CB PRO A 19 6.798 10.224 4.112 1.00 0.00 C ATOM 285 CG PRO A 19 5.766 9.180 3.642 1.00 0.00 C ATOM 286 CD PRO A 19 4.632 9.906 2.910 1.00 0.00 C ATOM 0 HA PRO A 19 6.201 12.291 4.615 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.761 10.045 3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.956 10.141 5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.238 8.453 2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.372 8.627 4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.600 9.645 1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.656 9.660 3.329 1.00 0.00 H new ATOM 294 N LYS A 20 6.826 12.516 1.550 1.00 0.00 N ATOM 295 CA LYS A 20 7.732 13.168 0.559 1.00 0.00 C ATOM 296 C LYS A 20 7.385 14.650 0.380 1.00 0.00 C ATOM 297 O LYS A 20 8.139 15.520 0.772 1.00 0.00 O ATOM 298 CB LYS A 20 7.502 12.406 -0.745 1.00 0.00 C ATOM 299 CG LYS A 20 8.733 12.547 -1.641 1.00 0.00 C ATOM 300 CD LYS A 20 8.938 14.020 -2.001 1.00 0.00 C ATOM 301 CE LYS A 20 9.422 14.132 -3.448 1.00 0.00 C ATOM 302 NZ LYS A 20 10.740 14.821 -3.361 1.00 0.00 N ATOM 0 H LYS A 20 5.905 12.259 1.195 1.00 0.00 H new ATOM 0 HA LYS A 20 8.772 13.135 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.310 11.354 -0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.621 12.795 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.614 12.161 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.606 11.955 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.005 14.569 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.666 14.472 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.520 13.149 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.719 14.700 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.136 14.935 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.614 15.757 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.391 14.253 -2.782 1.00 0.00 H new ATOM 316 N CYS A 21 6.265 14.953 -0.221 1.00 0.00 N ATOM 317 CA CYS A 21 5.905 16.387 -0.430 1.00 0.00 C ATOM 318 C CYS A 21 4.985 16.892 0.691 1.00 0.00 C ATOM 319 O CYS A 21 4.701 18.070 0.785 1.00 0.00 O ATOM 320 CB CYS A 21 5.212 16.438 -1.798 1.00 0.00 C ATOM 321 SG CYS A 21 3.501 15.863 -1.662 1.00 0.00 S ATOM 0 H CYS A 21 5.588 14.276 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 21 6.781 17.035 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.230 17.457 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.755 15.818 -2.511 1.00 0.00 H new ATOM 0 HG CYS A 21 3.482 14.683 -1.117 1.00 0.00 H new ATOM 326 N GLY A 22 4.537 16.020 1.554 1.00 0.00 N ATOM 327 CA GLY A 22 3.661 16.466 2.680 1.00 0.00 C ATOM 328 C GLY A 22 2.192 16.513 2.244 1.00 0.00 C ATOM 329 O GLY A 22 1.356 17.068 2.928 1.00 0.00 O ATOM 0 H GLY A 22 4.738 15.020 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.772 15.786 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.975 17.452 3.022 1.00 0.00 H new ATOM 333 N ASN A 23 1.865 15.937 1.123 1.00 0.00 N ATOM 334 CA ASN A 23 0.444 15.955 0.669 1.00 0.00 C ATOM 335 C ASN A 23 -0.461 15.437 1.792 1.00 0.00 C ATOM 336 O ASN A 23 0.009 14.971 2.810 1.00 0.00 O ATOM 337 CB ASN A 23 0.396 15.022 -0.542 1.00 0.00 C ATOM 338 CG ASN A 23 -1.017 15.010 -1.131 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.564 13.963 -1.399 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.631 16.138 -1.353 1.00 0.00 N ATOM 0 H ASN A 23 2.515 15.456 0.502 1.00 0.00 H new ATOM 0 HA ASN A 23 0.099 16.957 0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.111 15.352 -1.295 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.686 14.013 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.570 16.138 -1.752 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.173 17.021 -1.128 1.00 0.00 H new ATOM 347 N ASP A 24 -1.753 15.518 1.622 1.00 0.00 N ATOM 348 CA ASP A 24 -2.671 15.033 2.692 1.00 0.00 C ATOM 349 C ASP A 24 -3.564 13.905 2.169 1.00 0.00 C ATOM 350 O ASP A 24 -4.447 13.430 2.859 1.00 0.00 O ATOM 351 CB ASP A 24 -3.513 16.249 3.072 1.00 0.00 C ATOM 352 CG ASP A 24 -3.665 16.309 4.593 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.864 15.689 5.273 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.579 16.975 5.051 1.00 0.00 O ATOM 0 H ASP A 24 -2.211 15.897 0.793 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.125 14.628 3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.040 17.161 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.494 16.188 2.600 1.00 0.00 H new ATOM 359 N THR A 25 -3.343 13.459 0.964 1.00 0.00 N ATOM 360 CA THR A 25 -4.188 12.354 0.425 1.00 0.00 C ATOM 361 C THR A 25 -3.384 11.474 -0.534 1.00 0.00 C ATOM 362 O THR A 25 -2.308 11.827 -0.969 1.00 0.00 O ATOM 363 CB THR A 25 -5.324 13.041 -0.327 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.861 14.087 0.472 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.415 12.018 -0.639 1.00 0.00 C ATOM 0 H THR A 25 -2.621 13.807 0.333 1.00 0.00 H new ATOM 0 HA THR A 25 -4.553 11.707 1.222 1.00 0.00 H new ATOM 0 HB THR A 25 -4.944 13.461 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.589 14.528 -0.013 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.228 12.506 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.000 11.220 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.796 11.597 0.291 1.00 0.00 H new ATOM 373 N ALA A 26 -3.902 10.327 -0.864 1.00 0.00 N ATOM 374 CA ALA A 26 -3.175 9.415 -1.796 1.00 0.00 C ATOM 375 C ALA A 26 -4.130 8.364 -2.372 1.00 0.00 C ATOM 376 O ALA A 26 -5.155 8.065 -1.792 1.00 0.00 O ATOM 377 CB ALA A 26 -2.109 8.744 -0.932 1.00 0.00 C ATOM 0 H ALA A 26 -4.800 9.978 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.746 9.950 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.527 8.054 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.449 9.504 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.590 8.195 -0.122 1.00 0.00 H new ATOM 383 N TYR A 27 -3.785 7.768 -3.483 1.00 0.00 N ATOM 384 CA TYR A 27 -4.665 6.706 -4.047 1.00 0.00 C ATOM 385 C TYR A 27 -4.406 5.433 -3.252 1.00 0.00 C ATOM 386 O TYR A 27 -3.531 5.403 -2.409 1.00 0.00 O ATOM 387 CB TYR A 27 -4.225 6.517 -5.503 1.00 0.00 C ATOM 388 CG TYR A 27 -4.311 7.826 -6.248 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.519 8.226 -6.831 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.177 8.635 -6.363 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.591 9.440 -7.526 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.246 9.846 -7.056 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.453 10.251 -7.639 1.00 0.00 C ATOM 394 OH TYR A 27 -4.521 11.448 -8.324 1.00 0.00 O ATOM 0 H TYR A 27 -2.941 7.969 -4.019 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.725 6.955 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.203 6.138 -5.535 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.857 5.772 -5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.394 7.599 -6.745 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.245 8.323 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.523 9.751 -7.975 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.369 10.470 -7.142 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.644 11.886 -8.306 1.00 0.00 H new ATOM 404 N TRP A 28 -5.129 4.380 -3.483 1.00 0.00 N ATOM 405 CA TRP A 28 -4.847 3.159 -2.687 1.00 0.00 C ATOM 406 C TRP A 28 -5.387 1.896 -3.346 1.00 0.00 C ATOM 407 O TRP A 28 -6.475 1.865 -3.885 1.00 0.00 O ATOM 408 CB TRP A 28 -5.555 3.372 -1.354 1.00 0.00 C ATOM 409 CG TRP A 28 -7.035 3.359 -1.572 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.817 4.458 -1.677 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.923 2.211 -1.714 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.127 4.058 -1.872 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.244 2.682 -1.903 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.711 0.820 -1.696 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.316 1.804 -2.069 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.788 -0.066 -1.864 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.088 0.425 -2.049 1.00 0.00 C ATOM 0 H TRP A 28 -5.882 4.309 -4.167 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.771 3.017 -2.586 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.273 2.589 -0.650 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.249 4.321 -0.914 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.475 5.481 -1.618 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.911 4.701 -1.980 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.714 0.431 -1.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.315 2.188 -2.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.614 -1.132 -1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.912 -0.261 -2.176 1.00 0.00 H new ATOM 428 N TRP A 29 -4.633 0.845 -3.257 1.00 0.00 N ATOM 429 CA TRP A 29 -5.069 -0.459 -3.816 1.00 0.00 C ATOM 430 C TRP A 29 -4.331 -1.566 -3.066 1.00 0.00 C ATOM 431 O TRP A 29 -3.460 -1.297 -2.263 1.00 0.00 O ATOM 432 CB TRP A 29 -4.689 -0.433 -5.295 1.00 0.00 C ATOM 433 CG TRP A 29 -3.218 -0.232 -5.435 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.323 -1.216 -5.672 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.458 1.007 -5.353 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.060 -0.659 -5.748 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.092 0.709 -5.557 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.819 2.347 -5.126 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.116 1.706 -5.537 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.839 3.352 -5.105 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.492 3.032 -5.310 1.00 0.00 C ATOM 0 H TRP A 29 -3.715 0.833 -2.812 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.139 -0.637 -3.711 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.985 -1.367 -5.772 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.225 0.368 -5.804 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.556 -2.265 -5.784 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.209 -1.193 -5.924 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.856 2.604 -4.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.922 1.454 -5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.126 4.378 -4.930 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.257 3.810 -5.293 1.00 0.00 H new ATOM 452 N GLU A 30 -4.664 -2.800 -3.293 1.00 0.00 N ATOM 453 CA GLU A 30 -3.962 -3.884 -2.554 1.00 0.00 C ATOM 454 C GLU A 30 -2.856 -4.490 -3.422 1.00 0.00 C ATOM 455 O GLU A 30 -2.923 -4.470 -4.637 1.00 0.00 O ATOM 456 CB GLU A 30 -5.039 -4.926 -2.251 1.00 0.00 C ATOM 457 CG GLU A 30 -5.491 -5.589 -3.553 1.00 0.00 C ATOM 458 CD GLU A 30 -6.769 -6.390 -3.302 1.00 0.00 C ATOM 459 OE1 GLU A 30 -6.812 -7.106 -2.315 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.685 -6.274 -4.101 1.00 0.00 O ATOM 0 H GLU A 30 -5.382 -3.106 -3.949 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.485 -3.518 -1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.649 -5.678 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.888 -4.453 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.668 -4.832 -4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.707 -6.245 -3.931 1.00 0.00 H new ATOM 622 N ILE A 42 -1.181 -2.785 1.064 1.00 0.00 N ATOM 623 CA ILE A 42 -1.870 -1.729 0.268 1.00 0.00 C ATOM 624 C ILE A 42 -0.915 -0.571 -0.025 1.00 0.00 C ATOM 625 O ILE A 42 -0.355 0.029 0.871 1.00 0.00 O ATOM 626 CB ILE A 42 -3.033 -1.264 1.150 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.173 -2.284 1.047 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.521 0.116 0.684 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.479 -1.662 1.547 1.00 0.00 C ATOM 0 HA ILE A 42 -2.214 -2.100 -0.697 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.702 -1.187 2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.288 -2.610 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.934 -3.170 1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.348 0.442 1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.704 0.834 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.857 0.053 -0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.283 -2.394 1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.363 -1.359 2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.723 -0.790 0.940 1.00 0.00 H new ATOM 641 N PHE A 43 -0.735 -0.241 -1.273 1.00 0.00 N ATOM 642 CA PHE A 43 0.170 0.891 -1.613 1.00 0.00 C ATOM 643 C PHE A 43 -0.641 2.182 -1.675 1.00 0.00 C ATOM 644 O PHE A 43 -1.761 2.203 -2.152 1.00 0.00 O ATOM 645 CB PHE A 43 0.760 0.552 -2.981 1.00 0.00 C ATOM 646 CG PHE A 43 1.885 -0.439 -2.809 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.602 -1.766 -2.465 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.211 -0.030 -2.992 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.646 -2.684 -2.304 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.254 -0.949 -2.830 1.00 0.00 C ATOM 651 CZ PHE A 43 3.972 -2.276 -2.487 1.00 0.00 C ATOM 0 H PHE A 43 -1.173 -0.704 -2.069 1.00 0.00 H new ATOM 0 HA PHE A 43 0.958 1.033 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.011 0.135 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.128 1.457 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.579 -2.081 -2.324 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.429 0.994 -3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.428 -3.708 -2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.277 -0.634 -2.970 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.777 -2.985 -2.364 1.00 0.00 H new ATOM 661 N TYR A 44 -0.093 3.255 -1.181 1.00 0.00 N ATOM 662 CA TYR A 44 -0.836 4.543 -1.190 1.00 0.00 C ATOM 663 C TYR A 44 -0.112 5.585 -2.036 1.00 0.00 C ATOM 664 O TYR A 44 0.908 6.104 -1.635 1.00 0.00 O ATOM 665 CB TYR A 44 -0.824 5.002 0.257 1.00 0.00 C ATOM 666 CG TYR A 44 -1.797 4.205 1.077 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.087 3.955 0.603 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.407 3.742 2.334 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.990 3.234 1.395 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.307 3.026 3.127 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.600 2.772 2.658 1.00 0.00 C ATOM 672 OH TYR A 44 -4.492 2.065 3.440 1.00 0.00 O ATOM 0 H TYR A 44 0.840 3.295 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.838 4.421 -1.602 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.179 4.895 0.669 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.079 6.061 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.387 4.316 -0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.408 3.937 2.694 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.987 3.034 1.031 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.005 2.669 4.101 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.062 1.818 4.285 1.00 0.00 H new ATOM 682 N LYS A 45 -0.635 5.918 -3.178 1.00 0.00 N ATOM 683 CA LYS A 45 0.040 6.957 -4.014 1.00 0.00 C ATOM 684 C LYS A 45 -0.497 8.352 -3.671 1.00 0.00 C ATOM 685 O LYS A 45 -1.619 8.693 -3.978 1.00 0.00 O ATOM 686 CB LYS A 45 -0.276 6.597 -5.466 1.00 0.00 C ATOM 687 CG LYS A 45 1.002 6.164 -6.182 1.00 0.00 C ATOM 688 CD LYS A 45 0.767 6.155 -7.692 1.00 0.00 C ATOM 689 CE LYS A 45 2.085 6.442 -8.414 1.00 0.00 C ATOM 690 NZ LYS A 45 1.777 7.564 -9.347 1.00 0.00 N ATOM 0 H LYS A 45 -1.490 5.524 -3.570 1.00 0.00 H new ATOM 0 HA LYS A 45 1.115 6.979 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.012 5.794 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.716 7.454 -5.975 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.817 6.844 -5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.301 5.172 -5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.372 5.188 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.022 6.905 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.869 6.719 -7.709 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.438 5.564 -8.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.634 7.818 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.032 7.269 -10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.450 8.388 -8.803 1.00 0.00 H new ATOM 704 N CYS A 46 0.306 9.162 -3.036 1.00 0.00 N ATOM 705 CA CYS A 46 -0.144 10.539 -2.673 1.00 0.00 C ATOM 706 C CYS A 46 -0.764 11.226 -3.897 1.00 0.00 C ATOM 707 O CYS A 46 -0.402 10.955 -5.024 1.00 0.00 O ATOM 708 CB CYS A 46 1.149 11.232 -2.203 1.00 0.00 C ATOM 709 SG CYS A 46 1.171 12.991 -2.646 1.00 0.00 S ATOM 0 H CYS A 46 1.258 8.930 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.915 10.565 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.245 11.128 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.010 10.734 -2.648 1.00 0.00 H new ATOM 0 HG CYS A 46 2.169 13.575 -2.053 1.00 0.00 H new ATOM 715 N THR A 47 -1.702 12.110 -3.679 1.00 0.00 N ATOM 716 CA THR A 47 -2.352 12.809 -4.825 1.00 0.00 C ATOM 717 C THR A 47 -1.750 14.204 -5.005 1.00 0.00 C ATOM 718 O THR A 47 -2.456 15.181 -5.154 1.00 0.00 O ATOM 719 CB THR A 47 -3.831 12.905 -4.443 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.964 13.678 -3.258 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.393 11.503 -4.205 1.00 0.00 C ATOM 0 H THR A 47 -2.046 12.378 -2.757 1.00 0.00 H new ATOM 0 HA THR A 47 -2.209 12.280 -5.767 1.00 0.00 H new ATOM 0 HB THR A 47 -4.384 13.382 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 47 -4.828 14.140 -3.264 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.446 11.574 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.292 10.911 -5.115 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.842 11.022 -3.397 1.00 0.00 H new ATOM 729 N LYS A 48 -0.449 14.303 -4.995 1.00 0.00 N ATOM 730 CA LYS A 48 0.200 15.634 -5.168 1.00 0.00 C ATOM 731 C LYS A 48 1.504 15.482 -5.955 1.00 0.00 C ATOM 732 O LYS A 48 1.608 15.901 -7.091 1.00 0.00 O ATOM 733 CB LYS A 48 0.487 16.125 -3.750 1.00 0.00 C ATOM 734 CG LYS A 48 1.176 17.489 -3.810 1.00 0.00 C ATOM 735 CD LYS A 48 0.187 18.542 -4.310 1.00 0.00 C ATOM 736 CE LYS A 48 0.790 19.937 -4.129 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.221 20.696 -3.341 1.00 0.00 N ATOM 0 H LYS A 48 0.193 13.520 -4.874 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.429 16.332 -5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.442 16.200 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.121 15.409 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.547 17.764 -2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.040 17.443 -4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.045 18.368 -5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.751 18.466 -3.760 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.744 19.889 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.979 20.413 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.122 21.664 -3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.117 20.731 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.375 20.224 -2.427 1.00 0.00 H new ATOM 751 N CYS A 49 2.498 14.882 -5.360 1.00 0.00 N ATOM 752 CA CYS A 49 3.794 14.700 -6.073 1.00 0.00 C ATOM 753 C CYS A 49 3.799 13.368 -6.822 1.00 0.00 C ATOM 754 O CYS A 49 4.536 13.177 -7.769 1.00 0.00 O ATOM 755 CB CYS A 49 4.856 14.701 -4.973 1.00 0.00 C ATOM 756 SG CYS A 49 4.703 13.190 -3.987 1.00 0.00 S ATOM 0 H CYS A 49 2.469 14.510 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 49 3.973 15.481 -6.811 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.851 14.762 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.735 15.577 -4.336 1.00 0.00 H new ATOM 0 HG CYS A 49 3.495 13.101 -3.514 1.00 0.00 H new ATOM 762 N GLY A 50 2.978 12.450 -6.406 1.00 0.00 N ATOM 763 CA GLY A 50 2.927 11.131 -7.092 1.00 0.00 C ATOM 764 C GLY A 50 3.894 10.157 -6.417 1.00 0.00 C ATOM 765 O GLY A 50 4.721 9.542 -7.063 1.00 0.00 O ATOM 0 H GLY A 50 2.338 12.555 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.913 10.733 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.189 11.248 -8.144 1.00 0.00 H new ATOM 769 N HIS A 51 3.792 9.995 -5.124 1.00 0.00 N ATOM 770 CA HIS A 51 4.698 9.044 -4.421 1.00 0.00 C ATOM 771 C HIS A 51 3.851 7.960 -3.766 1.00 0.00 C ATOM 772 O HIS A 51 2.728 8.203 -3.372 1.00 0.00 O ATOM 773 CB HIS A 51 5.424 9.877 -3.363 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.962 -2.443 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.025 7.966 -2.920 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.251 8.881 -1.073 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.552 7.334 -1.854 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.113 7.853 -0.705 1.00 0.00 N ATOM 0 H HIS A 51 3.122 10.479 -4.527 1.00 0.00 H new ATOM 0 HA HIS A 51 5.408 8.558 -5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.106 10.580 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.706 10.467 -2.793 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.714 9.518 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.245 6.508 -1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.357 7.559 0.241 1.00 0.00 H new ATOM 786 N THR A 52 4.353 6.766 -3.651 1.00 0.00 N ATOM 787 CA THR A 52 3.519 5.708 -3.027 1.00 0.00 C ATOM 788 C THR A 52 4.339 4.813 -2.095 1.00 0.00 C ATOM 789 O THR A 52 5.477 4.481 -2.364 1.00 0.00 O ATOM 790 CB THR A 52 2.927 4.919 -4.205 1.00 0.00 C ATOM 791 OG1 THR A 52 1.591 4.561 -3.890 1.00 0.00 O ATOM 792 CG2 THR A 52 3.736 3.650 -4.488 1.00 0.00 C ATOM 0 H THR A 52 5.284 6.480 -3.955 1.00 0.00 H new ATOM 0 HA THR A 52 2.739 6.131 -2.394 1.00 0.00 H new ATOM 0 HB THR A 52 2.958 5.547 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.371 3.707 -4.318 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.291 3.114 -5.327 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.763 3.920 -4.734 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.730 3.011 -3.605 1.00 0.00 H new ATOM 800 N TRP A 53 3.746 4.407 -1.008 1.00 0.00 N ATOM 801 CA TRP A 53 4.452 3.514 -0.049 1.00 0.00 C ATOM 802 C TRP A 53 3.588 2.270 0.186 1.00 0.00 C ATOM 803 O TRP A 53 2.853 1.854 -0.688 1.00 0.00 O ATOM 804 CB TRP A 53 4.616 4.343 1.230 1.00 0.00 C ATOM 805 CG TRP A 53 3.329 5.029 1.559 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.478 4.654 2.542 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.735 6.200 0.928 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.399 5.519 2.552 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.512 6.489 1.575 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.133 7.031 -0.136 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.712 7.562 1.181 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.329 8.112 -0.532 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.120 8.374 0.127 1.00 0.00 C ATOM 0 H TRP A 53 2.794 4.658 -0.741 1.00 0.00 H new ATOM 0 HA TRP A 53 5.423 3.171 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.916 3.698 2.056 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.408 5.080 1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.618 3.817 3.209 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.616 5.449 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.062 6.836 -0.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.219 7.761 1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.644 8.745 -1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.505 9.206 -0.183 1.00 0.00 H new ATOM 824 N ARG A 54 3.655 1.665 1.339 1.00 0.00 N ATOM 825 CA ARG A 54 2.817 0.452 1.574 1.00 0.00 C ATOM 826 C ARG A 54 2.172 0.495 2.961 1.00 0.00 C ATOM 827 O ARG A 54 2.670 1.123 3.874 1.00 0.00 O ATOM 828 CB ARG A 54 3.780 -0.733 1.462 1.00 0.00 C ATOM 829 CG ARG A 54 5.091 -0.405 2.180 1.00 0.00 C ATOM 830 CD ARG A 54 6.063 -1.577 2.030 1.00 0.00 C ATOM 831 NE ARG A 54 6.489 -1.905 3.419 1.00 0.00 N ATOM 832 CZ ARG A 54 7.714 -2.288 3.652 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.711 -1.673 3.076 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.944 -3.287 4.459 1.00 0.00 N ATOM 0 H ARG A 54 4.245 1.951 2.120 1.00 0.00 H new ATOM 0 HA ARG A 54 2.000 0.381 0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.328 -1.623 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.975 -0.957 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.530 0.501 1.762 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.901 -0.209 3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.581 -2.431 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.917 -1.305 1.409 1.00 0.00 H new ATOM 0 HE ARG A 54 5.823 -1.830 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.532 -0.893 2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.669 -1.973 3.258 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.166 -3.769 4.908 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.902 -3.586 4.641 1.00 0.00 H new