USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot 157:sc= 0.333 USER MOD Set 1.2: A 21 CYS SG : rot -58:sc= -2.11 USER MOD Set 1.3: A 23 ASN : amide:sc= -9.12! C(o=-17!,f=-20!) USER MOD Set 1.4: A 46 CYS SG : rot -138:sc= -6.1! USER MOD Set 1.5: A 49 CYS SG : rot 130:sc= 0.204 USER MOD Single : A 13 THR OG1 : rot -24:sc= 0.366 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= 0.00849 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 84:sc= 1.08 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.404 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 47 THR OG1 : rot 62:sc= 0.801 USER MOD Single : A 48 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.867) USER MOD Single : A 51 HIS : no HD1:sc= -0.0599 X(o=-0.06,f=-0.06) USER MOD Single : A 52 THR OG1 : rot -130:sc= -0.323 USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.659 6.765 -3.720 1.00 0.00 N ATOM 188 CA THR A 13 -8.593 7.468 -2.952 1.00 0.00 C ATOM 189 C THR A 13 -8.858 7.361 -1.451 1.00 0.00 C ATOM 190 O THR A 13 -9.969 7.130 -1.019 1.00 0.00 O ATOM 191 CB THR A 13 -8.673 8.931 -3.388 1.00 0.00 C ATOM 192 OG1 THR A 13 -10.012 9.389 -3.255 1.00 0.00 O ATOM 193 CG2 THR A 13 -8.228 9.067 -4.841 1.00 0.00 C ATOM 0 HA THR A 13 -7.611 7.035 -3.142 1.00 0.00 H new ATOM 0 HB THR A 13 -8.016 9.530 -2.758 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.625 8.625 -3.297 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.288 10.112 -5.144 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.200 8.719 -4.941 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.878 8.467 -5.478 1.00 0.00 H new ATOM 201 N THR A 14 -7.844 7.544 -0.656 1.00 0.00 N ATOM 202 CA THR A 14 -8.027 7.472 0.820 1.00 0.00 C ATOM 203 C THR A 14 -7.336 8.669 1.474 1.00 0.00 C ATOM 204 O THR A 14 -6.364 9.189 0.963 1.00 0.00 O ATOM 205 CB THR A 14 -7.360 6.163 1.248 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.635 5.920 2.620 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.850 6.266 1.040 1.00 0.00 C ATOM 0 H THR A 14 -6.892 7.741 -0.965 1.00 0.00 H new ATOM 0 HA THR A 14 -9.076 7.497 1.115 1.00 0.00 H new ATOM 0 HB THR A 14 -7.752 5.342 0.647 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.210 5.081 2.895 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.376 5.333 1.345 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.640 6.452 -0.013 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.455 7.086 1.639 1.00 0.00 H new ATOM 215 N LYS A 15 -7.825 9.114 2.597 1.00 0.00 N ATOM 216 CA LYS A 15 -7.183 10.281 3.265 1.00 0.00 C ATOM 217 C LYS A 15 -5.932 9.824 4.015 1.00 0.00 C ATOM 218 O LYS A 15 -6.007 9.157 5.028 1.00 0.00 O ATOM 219 CB LYS A 15 -8.236 10.818 4.238 1.00 0.00 C ATOM 220 CG LYS A 15 -9.380 11.464 3.451 1.00 0.00 C ATOM 221 CD LYS A 15 -8.899 12.780 2.832 1.00 0.00 C ATOM 222 CE LYS A 15 -9.794 13.927 3.308 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.737 14.173 2.182 1.00 0.00 N ATOM 0 H LYS A 15 -8.635 8.724 3.079 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.869 11.047 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.620 10.008 4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.786 11.548 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.725 10.787 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.229 11.649 4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.864 12.971 3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.924 12.713 1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.329 13.658 4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.208 14.818 3.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.384 14.947 2.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.200 14.433 1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.286 13.310 1.995 1.00 0.00 H new ATOM 237 N ILE A 16 -4.782 10.182 3.519 1.00 0.00 N ATOM 238 CA ILE A 16 -3.512 9.779 4.185 1.00 0.00 C ATOM 239 C ILE A 16 -2.445 10.835 3.910 1.00 0.00 C ATOM 240 O ILE A 16 -2.617 11.686 3.064 1.00 0.00 O ATOM 241 CB ILE A 16 -3.132 8.443 3.551 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.012 7.794 4.365 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.650 8.673 2.117 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.088 6.277 4.206 1.00 0.00 C ATOM 0 H ILE A 16 -4.666 10.741 2.674 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.611 9.688 5.267 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.003 7.788 3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.042 8.159 4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.106 8.066 5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.379 7.718 1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.447 9.136 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.780 9.329 2.127 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.291 5.810 4.785 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.054 5.921 4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.974 6.015 3.154 1.00 0.00 H new ATOM 256 N THR A 17 -1.350 10.804 4.611 1.00 0.00 N ATOM 257 CA THR A 17 -0.310 11.838 4.362 1.00 0.00 C ATOM 258 C THR A 17 0.820 11.294 3.491 1.00 0.00 C ATOM 259 O THR A 17 0.988 10.101 3.332 1.00 0.00 O ATOM 260 CB THR A 17 0.210 12.240 5.737 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.695 11.795 6.738 1.00 0.00 O ATOM 262 CG2 THR A 17 0.328 13.763 5.784 1.00 0.00 C ATOM 0 H THR A 17 -1.131 10.120 5.335 1.00 0.00 H new ATOM 0 HA THR A 17 -0.723 12.690 3.822 1.00 0.00 H new ATOM 0 HB THR A 17 1.184 11.786 5.918 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.358 12.053 7.621 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.699 14.069 6.762 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.020 14.098 5.012 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.651 14.209 5.612 1.00 0.00 H new ATOM 270 N CYS A 18 1.581 12.179 2.912 1.00 0.00 N ATOM 271 CA CYS A 18 2.697 11.754 2.023 1.00 0.00 C ATOM 272 C CYS A 18 4.059 12.113 2.643 1.00 0.00 C ATOM 273 O CYS A 18 4.351 13.275 2.841 1.00 0.00 O ATOM 274 CB CYS A 18 2.469 12.569 0.758 1.00 0.00 C ATOM 275 SG CYS A 18 3.779 12.232 -0.442 1.00 0.00 S ATOM 0 H CYS A 18 1.477 13.188 3.018 1.00 0.00 H new ATOM 0 HA CYS A 18 2.712 10.678 1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.498 12.323 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.450 13.632 0.999 1.00 0.00 H new ATOM 0 HG CYS A 18 3.353 12.510 -1.639 1.00 0.00 H new ATOM 280 N PRO A 19 4.856 11.108 2.922 1.00 0.00 N ATOM 281 CA PRO A 19 6.198 11.341 3.511 1.00 0.00 C ATOM 282 C PRO A 19 7.104 12.071 2.514 1.00 0.00 C ATOM 283 O PRO A 19 8.206 12.467 2.837 1.00 0.00 O ATOM 284 CB PRO A 19 6.708 9.919 3.762 1.00 0.00 C ATOM 285 CG PRO A 19 5.634 8.918 3.295 1.00 0.00 C ATOM 286 CD PRO A 19 4.468 9.699 2.675 1.00 0.00 C ATOM 0 HA PRO A 19 6.178 11.960 4.408 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.640 9.752 3.223 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.922 9.776 4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.055 8.226 2.566 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.283 8.321 4.137 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.359 9.489 1.611 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.517 9.451 3.147 1.00 0.00 H new ATOM 294 N LYS A 20 6.652 12.244 1.302 1.00 0.00 N ATOM 295 CA LYS A 20 7.493 12.936 0.283 1.00 0.00 C ATOM 296 C LYS A 20 7.206 14.440 0.276 1.00 0.00 C ATOM 297 O LYS A 20 8.051 15.243 0.618 1.00 0.00 O ATOM 298 CB LYS A 20 7.088 12.310 -1.051 1.00 0.00 C ATOM 299 CG LYS A 20 8.330 11.750 -1.752 1.00 0.00 C ATOM 300 CD LYS A 20 9.107 12.896 -2.406 1.00 0.00 C ATOM 301 CE LYS A 20 10.324 12.336 -3.146 1.00 0.00 C ATOM 302 NZ LYS A 20 11.476 12.595 -2.238 1.00 0.00 N ATOM 0 H LYS A 20 5.737 11.936 0.973 1.00 0.00 H new ATOM 0 HA LYS A 20 8.558 12.822 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.361 11.515 -0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.606 13.056 -1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.963 11.231 -1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.037 11.019 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.463 13.435 -3.101 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.427 13.611 -1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.210 11.270 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.462 12.827 -4.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.350 12.239 -2.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.564 13.618 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.320 12.109 -1.332 1.00 0.00 H new ATOM 316 N CYS A 21 6.025 14.831 -0.122 1.00 0.00 N ATOM 317 CA CYS A 21 5.698 16.287 -0.162 1.00 0.00 C ATOM 318 C CYS A 21 4.730 16.657 0.969 1.00 0.00 C ATOM 319 O CYS A 21 4.107 17.701 0.948 1.00 0.00 O ATOM 320 CB CYS A 21 5.053 16.508 -1.533 1.00 0.00 C ATOM 321 SG CYS A 21 3.364 15.854 -1.538 1.00 0.00 S ATOM 0 H CYS A 21 5.274 14.208 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 21 6.580 16.912 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.040 17.572 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.644 16.016 -2.305 1.00 0.00 H new ATOM 0 HG CYS A 21 3.387 14.589 -1.238 1.00 0.00 H new ATOM 326 N GLY A 22 4.608 15.816 1.958 1.00 0.00 N ATOM 327 CA GLY A 22 3.690 16.125 3.095 1.00 0.00 C ATOM 328 C GLY A 22 2.246 16.225 2.596 1.00 0.00 C ATOM 329 O GLY A 22 1.368 16.677 3.303 1.00 0.00 O ATOM 0 H GLY A 22 5.103 14.927 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.767 15.348 3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.985 17.062 3.566 1.00 0.00 H new ATOM 333 N ASN A 23 1.988 15.804 1.388 1.00 0.00 N ATOM 334 CA ASN A 23 0.593 15.874 0.860 1.00 0.00 C ATOM 335 C ASN A 23 -0.386 15.359 1.930 1.00 0.00 C ATOM 336 O ASN A 23 0.019 14.817 2.939 1.00 0.00 O ATOM 337 CB ASN A 23 0.608 14.991 -0.403 1.00 0.00 C ATOM 338 CG ASN A 23 -0.658 14.131 -0.489 1.00 0.00 C ATOM 339 OD1 ASN A 23 -0.862 13.248 0.321 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.522 14.353 -1.442 1.00 0.00 N ATOM 0 H ASN A 23 2.678 15.416 0.745 1.00 0.00 H new ATOM 0 HA ASN A 23 0.267 16.885 0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.685 15.620 -1.290 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.488 14.348 -0.391 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.367 13.786 -1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.352 15.094 -2.122 1.00 0.00 H new ATOM 347 N ASP A 24 -1.666 15.537 1.729 1.00 0.00 N ATOM 348 CA ASP A 24 -2.646 15.069 2.755 1.00 0.00 C ATOM 349 C ASP A 24 -3.510 13.921 2.222 1.00 0.00 C ATOM 350 O ASP A 24 -4.272 13.318 2.954 1.00 0.00 O ATOM 351 CB ASP A 24 -3.512 16.293 3.058 1.00 0.00 C ATOM 352 CG ASP A 24 -4.389 16.612 1.847 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.108 16.088 0.782 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.328 17.374 2.005 1.00 0.00 O ATOM 0 H ASP A 24 -2.073 15.982 0.906 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.143 14.683 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.136 16.103 3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.880 17.148 3.298 1.00 0.00 H new ATOM 359 N THR A 25 -3.402 13.600 0.965 1.00 0.00 N ATOM 360 CA THR A 25 -4.225 12.480 0.423 1.00 0.00 C ATOM 361 C THR A 25 -3.403 11.615 -0.536 1.00 0.00 C ATOM 362 O THR A 25 -2.354 12.005 -1.007 1.00 0.00 O ATOM 363 CB THR A 25 -5.374 13.144 -0.333 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.921 14.192 0.456 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.454 12.104 -0.634 1.00 0.00 C ATOM 0 H THR A 25 -2.786 14.058 0.293 1.00 0.00 H new ATOM 0 HA THR A 25 -4.579 11.827 1.221 1.00 0.00 H new ATOM 0 HB THR A 25 -5.002 13.558 -1.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.390 15.006 0.332 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.274 12.577 -1.174 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.031 11.306 -1.244 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.828 11.686 0.301 1.00 0.00 H new ATOM 373 N ALA A 26 -3.889 10.443 -0.826 1.00 0.00 N ATOM 374 CA ALA A 26 -3.166 9.526 -1.756 1.00 0.00 C ATOM 375 C ALA A 26 -4.120 8.441 -2.263 1.00 0.00 C ATOM 376 O ALA A 26 -5.057 8.067 -1.585 1.00 0.00 O ATOM 377 CB ALA A 26 -2.053 8.905 -0.910 1.00 0.00 C ATOM 0 H ALA A 26 -4.765 10.075 -0.456 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.773 10.044 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.472 8.215 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.401 9.692 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.492 8.364 -0.071 1.00 0.00 H new ATOM 383 N TYR A 27 -3.879 7.904 -3.428 1.00 0.00 N ATOM 384 CA TYR A 27 -4.770 6.819 -3.930 1.00 0.00 C ATOM 385 C TYR A 27 -4.375 5.527 -3.217 1.00 0.00 C ATOM 386 O TYR A 27 -3.352 5.476 -2.565 1.00 0.00 O ATOM 387 CB TYR A 27 -4.488 6.708 -5.431 1.00 0.00 C ATOM 388 CG TYR A 27 -4.490 8.081 -6.059 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.698 8.678 -6.433 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.283 8.754 -6.269 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.700 9.950 -7.017 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.283 10.027 -6.853 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.491 10.625 -7.227 1.00 0.00 C ATOM 394 OH TYR A 27 -4.491 11.879 -7.803 1.00 0.00 O ATOM 0 H TYR A 27 -3.113 8.166 -4.048 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.827 7.013 -3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.524 6.226 -5.594 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.242 6.081 -5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.630 8.157 -6.271 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.350 8.292 -5.981 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.633 10.411 -7.305 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.350 10.547 -7.015 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.570 12.206 -7.876 1.00 0.00 H new ATOM 404 N TRP A 28 -5.151 4.484 -3.310 1.00 0.00 N ATOM 405 CA TRP A 28 -4.743 3.241 -2.596 1.00 0.00 C ATOM 406 C TRP A 28 -5.277 1.975 -3.266 1.00 0.00 C ATOM 407 O TRP A 28 -6.374 1.930 -3.784 1.00 0.00 O ATOM 408 CB TRP A 28 -5.330 3.366 -1.190 1.00 0.00 C ATOM 409 CG TRP A 28 -6.804 3.121 -1.232 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.751 4.077 -1.365 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.512 1.852 -1.141 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.997 3.474 -1.363 1.00 0.00 N ATOM 413 CE2 TRP A 28 -8.900 2.102 -1.227 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.084 0.520 -0.995 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -9.834 1.067 -1.170 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.021 -0.525 -0.935 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.393 -0.252 -1.023 1.00 0.00 C ATOM 0 H TRP A 28 -6.025 4.435 -3.833 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.657 3.147 -2.599 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.852 2.650 -0.522 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.129 4.359 -0.789 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.566 5.137 -1.458 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.878 3.980 -1.451 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.029 0.299 -0.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -10.890 1.283 -1.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.682 -1.544 -0.820 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.109 -1.059 -0.977 1.00 0.00 H new ATOM 428 N TRP A 29 -4.495 0.939 -3.206 1.00 0.00 N ATOM 429 CA TRP A 29 -4.898 -0.374 -3.774 1.00 0.00 C ATOM 430 C TRP A 29 -4.099 -1.459 -3.053 1.00 0.00 C ATOM 431 O TRP A 29 -3.189 -1.163 -2.303 1.00 0.00 O ATOM 432 CB TRP A 29 -4.543 -0.313 -5.259 1.00 0.00 C ATOM 433 CG TRP A 29 -3.073 -0.111 -5.413 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.176 -1.091 -5.663 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.318 1.129 -5.330 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.914 -0.527 -5.743 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.951 0.839 -5.544 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.686 2.464 -5.092 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.019 1.843 -5.522 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.713 3.475 -5.069 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.364 3.166 -5.284 1.00 0.00 C ATOM 0 H TRP A 29 -3.570 0.947 -2.776 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.958 -0.594 -3.652 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.848 -1.235 -5.754 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.085 0.501 -5.740 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.406 -2.140 -5.781 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.061 -1.056 -5.926 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.724 2.713 -4.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.058 1.599 -5.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.006 4.498 -4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.380 3.949 -5.266 1.00 0.00 H new ATOM 452 N GLU A 30 -4.417 -2.702 -3.249 1.00 0.00 N ATOM 453 CA GLU A 30 -3.649 -3.763 -2.538 1.00 0.00 C ATOM 454 C GLU A 30 -2.710 -4.486 -3.514 1.00 0.00 C ATOM 455 O GLU A 30 -2.886 -4.430 -4.714 1.00 0.00 O ATOM 456 CB GLU A 30 -4.711 -4.717 -1.968 1.00 0.00 C ATOM 457 CG GLU A 30 -5.094 -5.787 -2.999 1.00 0.00 C ATOM 458 CD GLU A 30 -5.839 -5.138 -4.166 1.00 0.00 C ATOM 459 OE1 GLU A 30 -5.179 -4.658 -5.072 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.059 -5.133 -4.135 1.00 0.00 O ATOM 0 H GLU A 30 -5.164 -3.031 -3.861 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.016 -3.359 -1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.330 -5.195 -1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.597 -4.151 -1.679 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.199 -6.292 -3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.721 -6.547 -2.533 1.00 0.00 H new ATOM 622 N ILE A 42 -1.099 -2.857 1.136 1.00 0.00 N ATOM 623 CA ILE A 42 -1.746 -1.768 0.348 1.00 0.00 C ATOM 624 C ILE A 42 -0.745 -0.647 0.057 1.00 0.00 C ATOM 625 O ILE A 42 0.022 -0.248 0.910 1.00 0.00 O ATOM 626 CB ILE A 42 -2.876 -1.253 1.244 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.058 -2.220 1.171 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.325 0.141 0.782 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.849 -3.359 2.172 1.00 0.00 C ATOM 0 HA ILE A 42 -2.111 -2.122 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.516 -1.186 2.271 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.986 -1.693 1.392 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.151 -2.621 0.162 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.129 0.497 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.483 0.831 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.682 0.086 -0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.692 -4.048 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.929 -3.891 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.777 -2.949 3.180 1.00 0.00 H new ATOM 641 N PHE A 43 -0.762 -0.126 -1.137 1.00 0.00 N ATOM 642 CA PHE A 43 0.171 0.980 -1.482 1.00 0.00 C ATOM 643 C PHE A 43 -0.620 2.284 -1.579 1.00 0.00 C ATOM 644 O PHE A 43 -1.768 2.295 -1.978 1.00 0.00 O ATOM 645 CB PHE A 43 0.776 0.589 -2.828 1.00 0.00 C ATOM 646 CG PHE A 43 1.705 -0.586 -2.625 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.197 -1.815 -2.183 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.076 -0.444 -2.870 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.060 -2.899 -1.985 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.938 -1.530 -2.674 1.00 0.00 C ATOM 651 CZ PHE A 43 3.430 -2.757 -2.231 1.00 0.00 C ATOM 0 H PHE A 43 -1.384 -0.420 -1.891 1.00 0.00 H new ATOM 0 HA PHE A 43 0.952 1.133 -0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.012 0.328 -3.534 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.321 1.431 -3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.139 -1.926 -1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.469 0.503 -3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.668 -3.845 -1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.995 -1.421 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.096 -3.594 -2.079 1.00 0.00 H new ATOM 661 N TYR A 44 -0.035 3.377 -1.186 1.00 0.00 N ATOM 662 CA TYR A 44 -0.780 4.668 -1.221 1.00 0.00 C ATOM 663 C TYR A 44 -0.066 5.711 -2.080 1.00 0.00 C ATOM 664 O TYR A 44 0.942 6.253 -1.683 1.00 0.00 O ATOM 665 CB TYR A 44 -0.768 5.134 0.222 1.00 0.00 C ATOM 666 CG TYR A 44 -1.747 4.343 1.044 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.076 4.221 0.634 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.322 3.759 2.238 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.983 3.506 1.427 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.227 3.052 3.033 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.559 2.925 2.628 1.00 0.00 C ATOM 672 OH TYR A 44 -4.457 2.229 3.412 1.00 0.00 O ATOM 0 H TYR A 44 0.924 3.436 -0.843 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.777 4.541 -1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.234 5.025 0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.019 6.194 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.403 4.675 -0.290 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.292 3.854 2.548 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.011 3.403 1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.898 2.604 3.959 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.000 1.889 4.210 1.00 0.00 H new ATOM 682 N LYS A 45 -0.598 6.027 -3.228 1.00 0.00 N ATOM 683 CA LYS A 45 0.047 7.068 -4.087 1.00 0.00 C ATOM 684 C LYS A 45 -0.507 8.456 -3.763 1.00 0.00 C ATOM 685 O LYS A 45 -1.626 8.787 -4.099 1.00 0.00 O ATOM 686 CB LYS A 45 -0.290 6.691 -5.532 1.00 0.00 C ATOM 687 CG LYS A 45 0.974 6.282 -6.283 1.00 0.00 C ATOM 688 CD LYS A 45 0.810 6.630 -7.759 1.00 0.00 C ATOM 689 CE LYS A 45 1.709 7.818 -8.105 1.00 0.00 C ATOM 690 NZ LYS A 45 1.925 7.722 -9.574 1.00 0.00 N ATOM 0 H LYS A 45 -1.448 5.613 -3.610 1.00 0.00 H new ATOM 0 HA LYS A 45 1.123 7.105 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.008 5.871 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.762 7.535 -6.034 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.841 6.797 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.152 5.213 -6.166 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.070 5.771 -8.377 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.231 6.873 -7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.236 8.762 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.653 7.769 -7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.534 8.505 -9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.383 6.816 -9.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.009 7.778 -10.064 1.00 0.00 H new ATOM 704 N CYS A 46 0.278 9.277 -3.125 1.00 0.00 N ATOM 705 CA CYS A 46 -0.188 10.651 -2.793 1.00 0.00 C ATOM 706 C CYS A 46 -0.717 11.333 -4.061 1.00 0.00 C ATOM 707 O CYS A 46 -0.175 11.176 -5.136 1.00 0.00 O ATOM 708 CB CYS A 46 1.070 11.342 -2.240 1.00 0.00 C ATOM 709 SG CYS A 46 1.157 13.081 -2.751 1.00 0.00 S ATOM 0 H CYS A 46 1.225 9.055 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.007 10.682 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.070 11.282 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.958 10.815 -2.589 1.00 0.00 H new ATOM 0 HG CYS A 46 2.378 13.374 -3.088 1.00 0.00 H new ATOM 715 N THR A 47 -1.776 12.084 -3.937 1.00 0.00 N ATOM 716 CA THR A 47 -2.347 12.774 -5.129 1.00 0.00 C ATOM 717 C THR A 47 -1.720 14.162 -5.299 1.00 0.00 C ATOM 718 O THR A 47 -2.406 15.138 -5.525 1.00 0.00 O ATOM 719 CB THR A 47 -3.847 12.896 -4.839 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.067 13.981 -3.948 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.361 11.602 -4.204 1.00 0.00 C ATOM 0 H THR A 47 -2.272 12.250 -3.061 1.00 0.00 H new ATOM 0 HA THR A 47 -2.151 12.226 -6.050 1.00 0.00 H new ATOM 0 HB THR A 47 -4.381 13.073 -5.772 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.778 14.816 -4.372 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.428 11.695 -4.000 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.194 10.770 -4.888 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.828 11.418 -3.271 1.00 0.00 H new ATOM 729 N LYS A 48 -0.421 14.259 -5.195 1.00 0.00 N ATOM 730 CA LYS A 48 0.241 15.588 -5.354 1.00 0.00 C ATOM 731 C LYS A 48 1.581 15.433 -6.080 1.00 0.00 C ATOM 732 O LYS A 48 1.720 15.798 -7.231 1.00 0.00 O ATOM 733 CB LYS A 48 0.456 16.104 -3.931 1.00 0.00 C ATOM 734 CG LYS A 48 0.966 17.545 -3.983 1.00 0.00 C ATOM 735 CD LYS A 48 -0.225 18.506 -4.002 1.00 0.00 C ATOM 736 CE LYS A 48 0.060 19.653 -4.973 1.00 0.00 C ATOM 737 NZ LYS A 48 1.335 20.253 -4.491 1.00 0.00 N ATOM 0 H LYS A 48 0.209 13.479 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.361 16.276 -5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.478 16.057 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.173 15.472 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.599 17.750 -3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.581 17.693 -4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.129 17.976 -4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.405 18.899 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.156 19.290 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.748 20.385 -4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.350 21.267 -4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.408 20.131 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.138 19.781 -4.954 1.00 0.00 H new ATOM 751 N CYS A 49 2.572 14.897 -5.420 1.00 0.00 N ATOM 752 CA CYS A 49 3.897 14.725 -6.080 1.00 0.00 C ATOM 753 C CYS A 49 3.941 13.395 -6.835 1.00 0.00 C ATOM 754 O CYS A 49 4.770 13.186 -7.699 1.00 0.00 O ATOM 755 CB CYS A 49 4.916 14.732 -4.941 1.00 0.00 C ATOM 756 SG CYS A 49 4.725 13.230 -3.953 1.00 0.00 S ATOM 0 H CYS A 49 2.521 14.572 -4.455 1.00 0.00 H new ATOM 0 HA CYS A 49 4.100 15.510 -6.808 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.927 14.789 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.772 15.613 -4.315 1.00 0.00 H new ATOM 0 HG CYS A 49 5.884 12.662 -3.798 1.00 0.00 H new ATOM 762 N GLY A 50 3.050 12.497 -6.520 1.00 0.00 N ATOM 763 CA GLY A 50 3.033 11.184 -7.221 1.00 0.00 C ATOM 764 C GLY A 50 4.024 10.223 -6.560 1.00 0.00 C ATOM 765 O GLY A 50 4.999 9.817 -7.158 1.00 0.00 O ATOM 0 H GLY A 50 2.332 12.616 -5.806 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.029 10.760 -7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.291 11.320 -8.271 1.00 0.00 H new ATOM 769 N HIS A 51 3.777 9.844 -5.334 1.00 0.00 N ATOM 770 CA HIS A 51 4.697 8.896 -4.646 1.00 0.00 C ATOM 771 C HIS A 51 3.867 7.872 -3.878 1.00 0.00 C ATOM 772 O HIS A 51 2.828 8.197 -3.339 1.00 0.00 O ATOM 773 CB HIS A 51 5.516 9.759 -3.684 1.00 0.00 C ATOM 774 CG HIS A 51 6.263 8.872 -2.724 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.332 8.087 -3.124 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.104 8.634 -1.382 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.773 7.420 -2.043 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.059 7.716 -0.953 1.00 0.00 N ATOM 0 H HIS A 51 2.977 10.151 -4.780 1.00 0.00 H new ATOM 0 HA HIS A 51 5.342 8.351 -5.336 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.217 10.380 -4.242 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.859 10.434 -3.136 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.353 9.089 -0.754 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.603 6.729 -2.054 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.186 7.349 -0.010 1.00 0.00 H new ATOM 786 N THR A 52 4.287 6.639 -3.824 1.00 0.00 N ATOM 787 CA THR A 52 3.465 5.643 -3.083 1.00 0.00 C ATOM 788 C THR A 52 4.298 4.828 -2.102 1.00 0.00 C ATOM 789 O THR A 52 5.430 4.473 -2.364 1.00 0.00 O ATOM 790 CB THR A 52 2.864 4.714 -4.134 1.00 0.00 C ATOM 791 OG1 THR A 52 2.477 3.496 -3.515 1.00 0.00 O ATOM 792 CG2 THR A 52 3.889 4.423 -5.226 1.00 0.00 C ATOM 0 H THR A 52 5.143 6.284 -4.250 1.00 0.00 H new ATOM 0 HA THR A 52 2.703 6.156 -2.497 1.00 0.00 H new ATOM 0 HB THR A 52 1.995 5.196 -4.582 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.837 2.741 -4.025 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.449 3.759 -5.970 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.187 5.357 -5.703 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.764 3.945 -4.786 1.00 0.00 H new ATOM 800 N TRP A 53 3.717 4.497 -0.985 1.00 0.00 N ATOM 801 CA TRP A 53 4.430 3.665 0.014 1.00 0.00 C ATOM 802 C TRP A 53 3.586 2.414 0.283 1.00 0.00 C ATOM 803 O TRP A 53 2.872 1.955 -0.587 1.00 0.00 O ATOM 804 CB TRP A 53 4.570 4.542 1.263 1.00 0.00 C ATOM 805 CG TRP A 53 3.272 5.221 1.564 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.415 4.853 2.544 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.674 6.379 0.910 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.328 5.707 2.530 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.440 6.664 1.541 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.073 7.202 -0.161 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.634 7.723 1.126 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.259 8.269 -0.579 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.042 8.526 0.065 1.00 0.00 C ATOM 0 H TRP A 53 2.770 4.771 -0.721 1.00 0.00 H new ATOM 0 HA TRP A 53 5.414 3.333 -0.317 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.875 3.932 2.113 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.351 5.286 1.108 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.557 4.027 3.226 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.539 5.638 3.172 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.010 7.012 -0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.303 7.919 1.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.574 8.894 -1.401 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.421 9.347 -0.262 1.00 0.00 H new ATOM 824 N ARG A 54 3.647 1.847 1.453 1.00 0.00 N ATOM 825 CA ARG A 54 2.825 0.626 1.704 1.00 0.00 C ATOM 826 C ARG A 54 2.092 0.716 3.044 1.00 0.00 C ATOM 827 O ARG A 54 2.520 1.385 3.962 1.00 0.00 O ATOM 828 CB ARG A 54 3.820 -0.536 1.714 1.00 0.00 C ATOM 829 CG ARG A 54 5.076 -0.137 2.492 1.00 0.00 C ATOM 830 CD ARG A 54 6.146 0.351 1.513 1.00 0.00 C ATOM 831 NE ARG A 54 7.440 0.142 2.220 1.00 0.00 N ATOM 832 CZ ARG A 54 8.557 0.138 1.547 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.772 -0.781 0.646 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.462 1.051 1.777 1.00 0.00 N ATOM 0 H ARG A 54 4.218 2.166 2.236 1.00 0.00 H new ATOM 0 HA ARG A 54 2.055 0.501 0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.363 -1.414 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.085 -0.808 0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.839 0.648 3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.450 -0.988 3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.112 -0.210 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.000 1.401 1.260 1.00 0.00 H new ATOM 0 HE ARG A 54 7.453 0.002 3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.067 -1.496 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.646 -0.784 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.295 1.768 2.483 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.335 1.047 1.250 1.00 0.00 H new