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 150:sc= 0.0805 USER MOD Set 1.2: A 21 CYS SG : rot -57:sc= -0.683 USER MOD Set 1.3: A 23 ASN : amide:sc= -3.37! C(o=-7.5!,f=-9.4!) USER MOD Set 1.4: A 46 CYS SG : rot 161:sc= -4! USER MOD Set 1.5: A 47 THR OG1 : rot -38:sc= 0.392 USER MOD Set 1.6: A 49 CYS SG : rot -59:sc= 0.0491 USER MOD Single : A 13 THR OG1 : rot -40:sc= 0.352 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 88:sc= 0.846 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= -0.985 X(o=-0.99,f=-0.49) USER MOD Single : A 52 THR OG1 : rot 179:sc= 0.293 USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.479 7.243 -4.116 1.00 0.00 N ATOM 188 CA THR A 13 -8.364 7.707 -3.243 1.00 0.00 C ATOM 189 C THR A 13 -8.769 7.645 -1.771 1.00 0.00 C ATOM 190 O THR A 13 -9.936 7.602 -1.435 1.00 0.00 O ATOM 191 CB THR A 13 -8.106 9.154 -3.665 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.324 9.883 -3.622 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.542 9.180 -5.085 1.00 0.00 C ATOM 0 HA THR A 13 -7.477 7.083 -3.350 1.00 0.00 H new ATOM 0 HB THR A 13 -7.387 9.609 -2.984 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.053 9.322 -3.959 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.359 10.212 -5.385 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.606 8.621 -5.115 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.258 8.725 -5.769 1.00 0.00 H new ATOM 201 N THR A 14 -7.807 7.645 -0.889 1.00 0.00 N ATOM 202 CA THR A 14 -8.123 7.592 0.566 1.00 0.00 C ATOM 203 C THR A 14 -7.444 8.758 1.287 1.00 0.00 C ATOM 204 O THR A 14 -6.556 9.395 0.755 1.00 0.00 O ATOM 205 CB THR A 14 -7.555 6.256 1.049 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.844 6.093 2.431 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.040 6.236 0.837 1.00 0.00 C ATOM 0 H THR A 14 -6.813 7.680 -1.115 1.00 0.00 H new ATOM 0 HA THR A 14 -9.192 7.671 0.763 1.00 0.00 H new ATOM 0 HB THR A 14 -8.009 5.442 0.483 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.482 5.237 2.742 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.637 5.284 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.819 6.361 -0.223 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.583 7.049 1.401 1.00 0.00 H new ATOM 215 N LYS A 15 -7.850 9.045 2.491 1.00 0.00 N ATOM 216 CA LYS A 15 -7.220 10.172 3.234 1.00 0.00 C ATOM 217 C LYS A 15 -5.963 9.689 3.958 1.00 0.00 C ATOM 218 O LYS A 15 -6.018 8.841 4.828 1.00 0.00 O ATOM 219 CB LYS A 15 -8.280 10.634 4.237 1.00 0.00 C ATOM 220 CG LYS A 15 -9.268 11.575 3.542 1.00 0.00 C ATOM 221 CD LYS A 15 -8.634 12.959 3.388 1.00 0.00 C ATOM 222 CE LYS A 15 -9.091 13.588 2.069 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.855 14.803 2.467 1.00 0.00 N ATOM 0 H LYS A 15 -8.588 8.550 2.992 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.912 10.981 2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.808 9.773 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.805 11.144 5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.539 11.177 2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.188 11.647 4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.920 13.596 4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.547 12.877 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.240 13.846 1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.714 12.899 1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.202 15.289 1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.663 14.526 3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.235 15.443 3.003 1.00 0.00 H new ATOM 237 N ILE A 16 -4.832 10.226 3.602 1.00 0.00 N ATOM 238 CA ILE A 16 -3.560 9.812 4.257 1.00 0.00 C ATOM 239 C ILE A 16 -2.515 10.908 4.051 1.00 0.00 C ATOM 240 O ILE A 16 -2.828 11.983 3.586 1.00 0.00 O ATOM 241 CB ILE A 16 -3.160 8.510 3.555 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.157 7.744 4.420 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.526 8.814 2.198 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.366 6.241 4.221 1.00 0.00 C ATOM 0 H ILE A 16 -4.732 10.940 2.880 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.655 9.661 5.332 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.054 7.905 3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.138 8.021 4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.289 8.006 5.470 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.246 7.880 1.710 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.241 9.350 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.637 9.429 2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.654 5.690 4.835 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.381 5.973 4.514 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.212 5.988 3.172 1.00 0.00 H new ATOM 256 N THR A 17 -1.286 10.667 4.398 1.00 0.00 N ATOM 257 CA THR A 17 -0.265 11.736 4.212 1.00 0.00 C ATOM 258 C THR A 17 0.909 11.243 3.367 1.00 0.00 C ATOM 259 O THR A 17 1.073 10.063 3.126 1.00 0.00 O ATOM 260 CB THR A 17 0.197 12.109 5.618 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.669 11.518 6.577 1.00 0.00 O ATOM 262 CG2 THR A 17 0.165 13.629 5.761 1.00 0.00 C ATOM 0 H THR A 17 -0.945 9.792 4.796 1.00 0.00 H new ATOM 0 HA THR A 17 -0.680 12.593 3.681 1.00 0.00 H new ATOM 0 HB THR A 17 1.211 11.745 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.370 11.757 7.479 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.493 13.907 6.762 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.830 14.078 5.023 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.851 13.988 5.600 1.00 0.00 H new ATOM 270 N CYS A 18 1.716 12.157 2.902 1.00 0.00 N ATOM 271 CA CYS A 18 2.880 11.779 2.052 1.00 0.00 C ATOM 272 C CYS A 18 4.201 12.185 2.723 1.00 0.00 C ATOM 273 O CYS A 18 4.460 13.358 2.905 1.00 0.00 O ATOM 274 CB CYS A 18 2.672 12.591 0.783 1.00 0.00 C ATOM 275 SG CYS A 18 3.954 12.192 -0.427 1.00 0.00 S ATOM 0 H CYS A 18 1.618 13.157 3.076 1.00 0.00 H new ATOM 0 HA CYS A 18 2.939 10.705 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.688 12.380 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.699 13.656 1.015 1.00 0.00 H new ATOM 0 HG CYS A 18 3.475 12.328 -1.628 1.00 0.00 H new ATOM 280 N PRO A 19 5.007 11.207 3.064 1.00 0.00 N ATOM 281 CA PRO A 19 6.315 11.486 3.710 1.00 0.00 C ATOM 282 C PRO A 19 7.279 12.184 2.737 1.00 0.00 C ATOM 283 O PRO A 19 8.404 12.487 3.086 1.00 0.00 O ATOM 284 CB PRO A 19 6.824 10.081 4.050 1.00 0.00 C ATOM 285 CG PRO A 19 5.786 9.047 3.573 1.00 0.00 C ATOM 286 CD PRO A 19 4.658 9.785 2.842 1.00 0.00 C ATOM 0 HA PRO A 19 6.235 12.149 4.572 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.785 9.901 3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.984 9.987 5.124 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.254 8.320 2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.387 8.493 4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.630 9.535 1.781 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.679 9.539 3.253 1.00 0.00 H new ATOM 294 N LYS A 20 6.867 12.428 1.520 1.00 0.00 N ATOM 295 CA LYS A 20 7.789 13.086 0.546 1.00 0.00 C ATOM 296 C LYS A 20 7.460 14.575 0.385 1.00 0.00 C ATOM 297 O LYS A 20 8.214 15.432 0.806 1.00 0.00 O ATOM 298 CB LYS A 20 7.560 12.347 -0.773 1.00 0.00 C ATOM 299 CG LYS A 20 8.694 11.347 -1.000 1.00 0.00 C ATOM 300 CD LYS A 20 9.032 11.288 -2.491 1.00 0.00 C ATOM 301 CE LYS A 20 10.432 10.700 -2.674 1.00 0.00 C ATOM 302 NZ LYS A 20 11.237 11.803 -3.268 1.00 0.00 N ATOM 0 H LYS A 20 5.940 12.202 1.160 1.00 0.00 H new ATOM 0 HA LYS A 20 8.826 13.036 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.602 11.828 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.517 13.058 -1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.574 11.643 -0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.399 10.360 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.298 10.678 -3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.986 12.287 -2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.851 10.374 -1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.412 9.829 -3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.212 11.476 -3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.818 12.088 -4.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.244 12.616 -2.620 1.00 0.00 H new ATOM 316 N CYS A 21 6.355 14.897 -0.233 1.00 0.00 N ATOM 317 CA CYS A 21 6.011 16.337 -0.430 1.00 0.00 C ATOM 318 C CYS A 21 5.168 16.865 0.738 1.00 0.00 C ATOM 319 O CYS A 21 5.207 18.038 1.054 1.00 0.00 O ATOM 320 CB CYS A 21 5.235 16.391 -1.751 1.00 0.00 C ATOM 321 SG CYS A 21 3.561 15.748 -1.516 1.00 0.00 S ATOM 0 H CYS A 21 5.679 14.231 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 21 6.900 16.967 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.191 17.418 -2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.754 15.807 -2.511 1.00 0.00 H new ATOM 0 HG CYS A 21 3.623 14.534 -1.055 1.00 0.00 H new ATOM 326 N GLY A 22 4.420 16.019 1.395 1.00 0.00 N ATOM 327 CA GLY A 22 3.602 16.496 2.550 1.00 0.00 C ATOM 328 C GLY A 22 2.124 16.576 2.160 1.00 0.00 C ATOM 329 O GLY A 22 1.341 17.250 2.800 1.00 0.00 O ATOM 0 H GLY A 22 4.339 15.024 1.184 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.725 15.819 3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.953 17.476 2.872 1.00 0.00 H new ATOM 333 N ASN A 23 1.733 15.894 1.122 1.00 0.00 N ATOM 334 CA ASN A 23 0.304 15.931 0.697 1.00 0.00 C ATOM 335 C ASN A 23 -0.593 15.410 1.826 1.00 0.00 C ATOM 336 O ASN A 23 -0.118 14.904 2.824 1.00 0.00 O ATOM 337 CB ASN A 23 0.231 15.004 -0.518 1.00 0.00 C ATOM 338 CG ASN A 23 -1.147 15.123 -1.173 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.751 14.130 -1.526 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.669 16.305 -1.353 1.00 0.00 N ATOM 0 H ASN A 23 2.341 15.311 0.547 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.034 16.940 0.461 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.009 15.266 -1.235 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.412 13.973 -0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.586 16.396 -1.791 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.160 17.138 -1.056 1.00 0.00 H new ATOM 347 N ASP A 24 -1.883 15.530 1.677 1.00 0.00 N ATOM 348 CA ASP A 24 -2.803 15.040 2.744 1.00 0.00 C ATOM 349 C ASP A 24 -3.708 13.933 2.196 1.00 0.00 C ATOM 350 O ASP A 24 -4.623 13.480 2.857 1.00 0.00 O ATOM 351 CB ASP A 24 -3.629 16.262 3.148 1.00 0.00 C ATOM 352 CG ASP A 24 -4.465 16.733 1.958 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.399 16.090 0.922 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.156 17.728 2.101 1.00 0.00 O ATOM 0 H ASP A 24 -2.340 15.945 0.865 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.264 14.616 3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.280 16.013 3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.971 17.064 3.483 1.00 0.00 H new ATOM 359 N THR A 25 -3.454 13.485 0.998 1.00 0.00 N ATOM 360 CA THR A 25 -4.298 12.400 0.419 1.00 0.00 C ATOM 361 C THR A 25 -3.473 11.531 -0.529 1.00 0.00 C ATOM 362 O THR A 25 -2.402 11.903 -0.963 1.00 0.00 O ATOM 363 CB THR A 25 -5.406 13.106 -0.355 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.933 14.169 0.427 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.513 12.104 -0.681 1.00 0.00 C ATOM 0 H THR A 25 -2.702 13.821 0.396 1.00 0.00 H new ATOM 0 HA THR A 25 -4.696 11.747 1.196 1.00 0.00 H new ATOM 0 HB THR A 25 -5.002 13.513 -1.282 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.409 14.982 0.269 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.307 12.606 -1.234 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.105 11.295 -1.286 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.918 11.696 0.245 1.00 0.00 H new ATOM 373 N ALA A 26 -3.971 10.372 -0.853 1.00 0.00 N ATOM 374 CA ALA A 26 -3.225 9.468 -1.774 1.00 0.00 C ATOM 375 C ALA A 26 -4.161 8.401 -2.349 1.00 0.00 C ATOM 376 O ALA A 26 -5.175 8.077 -1.763 1.00 0.00 O ATOM 377 CB ALA A 26 -2.166 8.811 -0.890 1.00 0.00 C ATOM 0 H ALA A 26 -4.864 10.010 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.794 10.004 -2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.567 8.125 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.521 9.579 -0.463 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.654 8.260 -0.086 1.00 0.00 H new ATOM 383 N TYR A 27 -3.811 7.819 -3.464 1.00 0.00 N ATOM 384 CA TYR A 27 -4.670 6.741 -4.025 1.00 0.00 C ATOM 385 C TYR A 27 -4.370 5.471 -3.237 1.00 0.00 C ATOM 386 O TYR A 27 -3.426 5.430 -2.475 1.00 0.00 O ATOM 387 CB TYR A 27 -4.243 6.565 -5.486 1.00 0.00 C ATOM 388 CG TYR A 27 -4.394 7.865 -6.241 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.605 8.180 -6.868 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.314 8.745 -6.328 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.730 9.381 -7.579 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.435 9.939 -7.037 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.644 10.262 -7.663 1.00 0.00 C ATOM 394 OH TYR A 27 -4.765 11.443 -8.365 1.00 0.00 O ATOM 0 H TYR A 27 -2.976 8.041 -4.005 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.735 6.967 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.207 6.230 -5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.849 5.791 -5.958 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.441 7.499 -6.804 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.380 8.500 -5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.664 9.628 -8.062 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.595 10.615 -7.103 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.920 11.937 -8.322 1.00 0.00 H new ATOM 404 N TRP A 28 -5.138 4.434 -3.389 1.00 0.00 N ATOM 405 CA TRP A 28 -4.824 3.209 -2.606 1.00 0.00 C ATOM 406 C TRP A 28 -5.331 1.948 -3.295 1.00 0.00 C ATOM 407 O TRP A 28 -6.428 1.895 -3.816 1.00 0.00 O ATOM 408 CB TRP A 28 -5.537 3.385 -1.269 1.00 0.00 C ATOM 409 CG TRP A 28 -7.012 3.464 -1.495 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.712 4.606 -1.681 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.977 2.376 -1.566 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.047 4.288 -1.860 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.260 2.924 -1.798 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.864 0.977 -1.451 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.392 2.115 -1.912 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.000 0.161 -1.565 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.262 0.729 -1.795 1.00 0.00 C ATOM 0 H TRP A 28 -5.950 4.378 -4.004 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.746 3.090 -2.497 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.304 2.550 -0.608 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.186 4.290 -0.774 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.297 5.603 -1.689 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.783 4.976 -2.018 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.897 0.529 -1.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.361 2.557 -2.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.902 -0.911 -1.475 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.132 0.095 -1.882 1.00 0.00 H new ATOM 428 N TRP A 29 -4.539 0.919 -3.256 1.00 0.00 N ATOM 429 CA TRP A 29 -4.943 -0.378 -3.855 1.00 0.00 C ATOM 430 C TRP A 29 -4.205 -1.492 -3.115 1.00 0.00 C ATOM 431 O TRP A 29 -3.322 -1.233 -2.322 1.00 0.00 O ATOM 432 CB TRP A 29 -4.533 -0.312 -5.326 1.00 0.00 C ATOM 433 CG TRP A 29 -3.063 -0.105 -5.425 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.156 -1.078 -5.655 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.316 1.134 -5.298 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.893 -0.512 -5.684 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.942 0.853 -5.467 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.698 2.462 -5.054 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.023 1.861 -5.397 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.734 3.477 -4.982 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.374 3.179 -5.153 1.00 0.00 C ATOM 0 H TRP A 29 -3.613 0.922 -2.827 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.012 -0.574 -3.777 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.816 -1.234 -5.835 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.060 0.502 -5.825 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.379 -2.126 -5.794 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.033 -1.036 -5.845 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.742 2.704 -4.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.068 1.624 -5.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.040 4.495 -4.794 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.364 3.965 -5.096 1.00 0.00 H new ATOM 452 N GLU A 30 -4.555 -2.718 -3.348 1.00 0.00 N ATOM 453 CA GLU A 30 -3.869 -3.823 -2.624 1.00 0.00 C ATOM 454 C GLU A 30 -2.768 -4.430 -3.496 1.00 0.00 C ATOM 455 O GLU A 30 -2.897 -4.527 -4.700 1.00 0.00 O ATOM 456 CB GLU A 30 -4.966 -4.853 -2.350 1.00 0.00 C ATOM 457 CG GLU A 30 -5.630 -5.255 -3.669 1.00 0.00 C ATOM 458 CD GLU A 30 -6.213 -6.663 -3.538 1.00 0.00 C ATOM 459 OE1 GLU A 30 -5.907 -7.319 -2.556 1.00 0.00 O ATOM 460 OE2 GLU A 30 -6.955 -7.060 -4.421 1.00 0.00 O ATOM 0 H GLU A 30 -5.281 -3.007 -4.003 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.390 -3.480 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.542 -5.730 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.708 -4.437 -1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.418 -4.546 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.901 -5.225 -4.479 1.00 0.00 H new ATOM 622 N ILE A 42 -1.396 -2.964 1.095 1.00 0.00 N ATOM 623 CA ILE A 42 -2.052 -1.842 0.358 1.00 0.00 C ATOM 624 C ILE A 42 -1.059 -0.699 0.129 1.00 0.00 C ATOM 625 O ILE A 42 -0.424 -0.226 1.050 1.00 0.00 O ATOM 626 CB ILE A 42 -3.184 -1.378 1.277 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.338 -2.389 1.235 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.683 0.004 0.830 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.166 -2.188 -0.036 1.00 0.00 C ATOM 0 HA ILE A 42 -2.413 -2.152 -0.623 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.809 -1.309 2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.943 -3.405 1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.971 -2.267 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.489 0.330 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.863 0.720 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -4.052 -0.056 -0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.982 -2.910 -0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.575 -1.178 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.531 -2.333 -0.910 1.00 0.00 H new ATOM 641 N PHE A 43 -0.933 -0.237 -1.086 1.00 0.00 N ATOM 642 CA PHE A 43 0.005 0.890 -1.355 1.00 0.00 C ATOM 643 C PHE A 43 -0.777 2.202 -1.368 1.00 0.00 C ATOM 644 O PHE A 43 -1.982 2.212 -1.539 1.00 0.00 O ATOM 645 CB PHE A 43 0.606 0.610 -2.731 1.00 0.00 C ATOM 646 CG PHE A 43 1.676 -0.450 -2.614 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.382 -1.687 -2.024 1.00 0.00 C ATOM 648 CD2 PHE A 43 2.966 -0.196 -3.096 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.377 -2.667 -1.918 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.960 -1.176 -2.989 1.00 0.00 C ATOM 651 CZ PHE A 43 3.666 -2.410 -2.400 1.00 0.00 C ATOM 0 H PHE A 43 -1.436 -0.589 -1.900 1.00 0.00 H new ATOM 0 HA PHE A 43 0.783 0.974 -0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.173 0.280 -3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.030 1.524 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.388 -1.885 -1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.194 0.757 -3.551 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.150 -3.621 -1.465 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.954 -0.979 -3.361 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.434 -3.165 -2.317 1.00 0.00 H new ATOM 661 N TYR A 44 -0.114 3.305 -1.171 1.00 0.00 N ATOM 662 CA TYR A 44 -0.842 4.607 -1.152 1.00 0.00 C ATOM 663 C TYR A 44 -0.128 5.664 -1.999 1.00 0.00 C ATOM 664 O TYR A 44 0.894 6.186 -1.609 1.00 0.00 O ATOM 665 CB TYR A 44 -0.807 5.030 0.305 1.00 0.00 C ATOM 666 CG TYR A 44 -1.782 4.217 1.115 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.079 3.987 0.646 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.384 3.713 2.355 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.979 3.249 1.424 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.282 2.981 3.135 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.582 2.748 2.670 1.00 0.00 C ATOM 672 OH TYR A 44 -4.470 2.023 3.439 1.00 0.00 O ATOM 0 H TYR A 44 0.893 3.364 -1.023 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.849 4.508 -1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.200 4.903 0.702 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.051 6.089 0.388 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.385 4.377 -0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.380 3.890 2.712 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.980 3.066 1.063 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.974 2.595 4.096 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.033 1.749 4.272 1.00 0.00 H new ATOM 682 N LYS A 45 -0.678 6.006 -3.133 1.00 0.00 N ATOM 683 CA LYS A 45 -0.045 7.058 -3.993 1.00 0.00 C ATOM 684 C LYS A 45 -0.562 8.454 -3.620 1.00 0.00 C ATOM 685 O LYS A 45 -1.672 8.819 -3.939 1.00 0.00 O ATOM 686 CB LYS A 45 -0.458 6.718 -5.430 1.00 0.00 C ATOM 687 CG LYS A 45 0.756 6.309 -6.258 1.00 0.00 C ATOM 688 CD LYS A 45 0.546 6.748 -7.707 1.00 0.00 C ATOM 689 CE LYS A 45 1.903 6.989 -8.373 1.00 0.00 C ATOM 690 NZ LYS A 45 2.279 5.674 -8.963 1.00 0.00 N ATOM 0 H LYS A 45 -1.539 5.604 -3.505 1.00 0.00 H new ATOM 0 HA LYS A 45 1.038 7.073 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.188 5.909 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.943 7.580 -5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.658 6.767 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.898 5.229 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.007 5.984 -8.252 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.053 7.658 -7.739 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.835 7.761 -9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.645 7.324 -7.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.200 5.758 -9.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.342 4.961 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.558 5.385 -9.654 1.00 0.00 H new ATOM 704 N CYS A 46 0.236 9.244 -2.954 1.00 0.00 N ATOM 705 CA CYS A 46 -0.216 10.616 -2.577 1.00 0.00 C ATOM 706 C CYS A 46 -0.799 11.330 -3.807 1.00 0.00 C ATOM 707 O CYS A 46 -0.467 11.020 -4.934 1.00 0.00 O ATOM 708 CB CYS A 46 1.064 11.293 -2.053 1.00 0.00 C ATOM 709 SG CYS A 46 1.208 13.013 -2.624 1.00 0.00 S ATOM 0 H CYS A 46 1.180 9.000 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.009 10.632 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.065 11.272 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.935 10.727 -2.384 1.00 0.00 H new ATOM 0 HG CYS A 46 2.051 13.652 -1.869 1.00 0.00 H new ATOM 715 N THR A 47 -1.668 12.283 -3.593 1.00 0.00 N ATOM 716 CA THR A 47 -2.275 13.015 -4.744 1.00 0.00 C ATOM 717 C THR A 47 -1.631 14.396 -4.898 1.00 0.00 C ATOM 718 O THR A 47 -2.297 15.411 -4.842 1.00 0.00 O ATOM 719 CB THR A 47 -3.757 13.158 -4.390 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.908 14.152 -3.385 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.293 11.822 -3.876 1.00 0.00 C ATOM 0 H THR A 47 -1.984 12.586 -2.672 1.00 0.00 H new ATOM 0 HA THR A 47 -2.127 12.487 -5.686 1.00 0.00 H new ATOM 0 HB THR A 47 -4.317 13.451 -5.278 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.165 14.089 -2.749 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.348 11.926 -3.624 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.177 11.062 -4.649 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.736 11.524 -2.988 1.00 0.00 H new ATOM 729 N LYS A 48 -0.342 14.443 -5.093 1.00 0.00 N ATOM 730 CA LYS A 48 0.337 15.761 -5.252 1.00 0.00 C ATOM 731 C LYS A 48 1.662 15.585 -5.996 1.00 0.00 C ATOM 732 O LYS A 48 1.887 16.175 -7.033 1.00 0.00 O ATOM 733 CB LYS A 48 0.585 16.254 -3.827 1.00 0.00 C ATOM 734 CG LYS A 48 1.296 17.609 -3.872 1.00 0.00 C ATOM 735 CD LYS A 48 0.266 18.732 -3.742 1.00 0.00 C ATOM 736 CE LYS A 48 0.259 19.256 -2.304 1.00 0.00 C ATOM 737 NZ LYS A 48 1.104 20.483 -2.337 1.00 0.00 N ATOM 0 H LYS A 48 0.270 13.629 -5.149 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.261 16.467 -5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.361 16.345 -3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.191 15.531 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.026 17.675 -3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.846 17.712 -4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.505 19.540 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.724 18.364 -4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.754 19.483 -1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.663 18.517 -1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.147 20.900 -1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.064 20.235 -2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.691 21.171 -2.998 1.00 0.00 H new ATOM 751 N CYS A 49 2.542 14.775 -5.474 1.00 0.00 N ATOM 752 CA CYS A 49 3.851 14.562 -6.154 1.00 0.00 C ATOM 753 C CYS A 49 3.859 13.206 -6.859 1.00 0.00 C ATOM 754 O CYS A 49 4.618 12.975 -7.781 1.00 0.00 O ATOM 755 CB CYS A 49 4.890 14.598 -5.035 1.00 0.00 C ATOM 756 SG CYS A 49 4.731 13.113 -4.012 1.00 0.00 S ATOM 0 H CYS A 49 2.412 14.252 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 49 4.053 15.316 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.893 14.655 -5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.751 15.490 -4.424 1.00 0.00 H new ATOM 0 HG CYS A 49 3.536 13.063 -3.502 1.00 0.00 H new ATOM 762 N GLY A 50 3.014 12.311 -6.436 1.00 0.00 N ATOM 763 CA GLY A 50 2.960 10.969 -7.079 1.00 0.00 C ATOM 764 C GLY A 50 3.939 10.019 -6.387 1.00 0.00 C ATOM 765 O GLY A 50 4.874 9.531 -6.988 1.00 0.00 O ATOM 0 H GLY A 50 2.355 12.451 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.948 10.568 -7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.208 11.053 -8.137 1.00 0.00 H new ATOM 769 N HIS A 51 3.723 9.737 -5.131 1.00 0.00 N ATOM 770 CA HIS A 51 4.634 8.805 -4.412 1.00 0.00 C ATOM 771 C HIS A 51 3.799 7.733 -3.718 1.00 0.00 C ATOM 772 O HIS A 51 2.801 8.029 -3.094 1.00 0.00 O ATOM 773 CB HIS A 51 5.364 9.670 -3.383 1.00 0.00 C ATOM 774 CG HIS A 51 6.309 8.809 -2.590 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.178 7.916 -3.196 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.533 8.693 -1.240 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.878 7.308 -2.222 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.524 7.745 -1.010 1.00 0.00 N ATOM 0 H HIS A 51 2.956 10.112 -4.573 1.00 0.00 H new ATOM 0 HA HIS A 51 5.337 8.301 -5.076 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.914 10.466 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.645 10.149 -2.718 1.00 0.00 H new ATOM 0 HD2 HIS A 51 6.018 9.253 -0.474 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.634 6.558 -2.398 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.900 7.447 -0.110 1.00 0.00 H new ATOM 786 N THR A 52 4.175 6.490 -3.823 1.00 0.00 N ATOM 787 CA THR A 52 3.356 5.442 -3.160 1.00 0.00 C ATOM 788 C THR A 52 4.188 4.595 -2.205 1.00 0.00 C ATOM 789 O THR A 52 5.246 4.103 -2.544 1.00 0.00 O ATOM 790 CB THR A 52 2.787 4.581 -4.285 1.00 0.00 C ATOM 791 OG1 THR A 52 1.926 3.594 -3.736 1.00 0.00 O ATOM 792 CG2 THR A 52 3.918 3.902 -5.046 1.00 0.00 C ATOM 0 H THR A 52 4.997 6.160 -4.329 1.00 0.00 H new ATOM 0 HA THR A 52 2.569 5.893 -2.556 1.00 0.00 H new ATOM 0 HB THR A 52 2.227 5.216 -4.971 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.541 3.057 -4.460 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.502 3.290 -5.846 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.576 4.659 -5.473 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.487 3.270 -4.364 1.00 0.00 H new ATOM 800 N TRP A 53 3.693 4.404 -1.017 1.00 0.00 N ATOM 801 CA TRP A 53 4.421 3.566 -0.030 1.00 0.00 C ATOM 802 C TRP A 53 3.592 2.308 0.244 1.00 0.00 C ATOM 803 O TRP A 53 2.837 1.869 -0.602 1.00 0.00 O ATOM 804 CB TRP A 53 4.573 4.437 1.224 1.00 0.00 C ATOM 805 CG TRP A 53 3.274 5.096 1.562 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.422 4.680 2.526 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.671 6.285 0.967 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.333 5.532 2.559 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.439 6.536 1.616 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.066 7.156 -0.063 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.630 7.613 1.256 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.252 8.241 -0.428 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.035 8.467 0.232 1.00 0.00 C ATOM 0 H TRP A 53 2.811 4.795 -0.686 1.00 0.00 H new ATOM 0 HA TRP A 53 5.401 3.240 -0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.906 3.824 2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.340 5.194 1.058 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.568 3.822 3.166 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.547 5.431 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.001 6.990 -0.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.305 7.784 1.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.565 8.905 -1.221 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.412 9.302 -0.053 1.00 0.00 H new ATOM 824 N ARG A 54 3.716 1.711 1.395 1.00 0.00 N ATOM 825 CA ARG A 54 2.917 0.479 1.653 1.00 0.00 C ATOM 826 C ARG A 54 2.347 0.472 3.071 1.00 0.00 C ATOM 827 O ARG A 54 2.977 0.906 4.015 1.00 0.00 O ATOM 828 CB ARG A 54 3.902 -0.676 1.465 1.00 0.00 C ATOM 829 CG ARG A 54 5.023 -0.569 2.501 1.00 0.00 C ATOM 830 CD ARG A 54 6.317 -1.141 1.915 1.00 0.00 C ATOM 831 NE ARG A 54 6.036 -2.588 1.699 1.00 0.00 N ATOM 832 CZ ARG A 54 6.383 -3.463 2.603 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.639 -3.778 2.761 1.00 0.00 N ATOM 834 NH2 ARG A 54 5.473 -4.026 3.350 1.00 0.00 N ATOM 0 H ARG A 54 4.323 2.014 2.156 1.00 0.00 H new ATOM 0 HA ARG A 54 2.061 0.408 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.385 -1.629 1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.320 -0.651 0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.170 0.473 2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.750 -1.112 3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.579 -0.646 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.155 -0.999 2.597 1.00 0.00 H new ATOM 0 HE ARG A 54 5.572 -2.895 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.352 -3.340 2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.908 -4.462 3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.490 -3.782 3.227 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.745 -4.710 4.056 1.00 0.00 H new