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 68:sc= 0.669 USER MOD Set 1.2: A 21 CYS SG : rot -57:sc= -1.57! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.47! C(o=-13!,f=-15!) USER MOD Set 1.4: A 46 CYS SG : rot 168:sc= -3.88! USER MOD Set 1.5: A 47 THR OG1 : rot 65:sc= 1.16 USER MOD Set 1.6: A 49 CYS SG : rot -62:sc= 0.00733 USER MOD Set 1.7: A 51 HIS : no HD1:sc= -4.72! C(o=-13!,f=-13!) USER MOD Single : A 13 THR OG1 : rot -27:sc= 0.522 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 87:sc= 0.96 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 52 THR OG1 : rot -99:sc= -6.49! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.408 6.935 -4.014 1.00 0.00 N ATOM 188 CA THR A 13 -8.348 7.509 -3.137 1.00 0.00 C ATOM 189 C THR A 13 -8.759 7.435 -1.666 1.00 0.00 C ATOM 190 O THR A 13 -9.920 7.294 -1.337 1.00 0.00 O ATOM 191 CB THR A 13 -8.215 8.968 -3.575 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.507 9.549 -3.687 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.505 9.036 -4.925 1.00 0.00 C ATOM 0 HA THR A 13 -7.410 6.962 -3.229 1.00 0.00 H new ATOM 0 HB THR A 13 -7.633 9.516 -2.834 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.163 8.850 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.412 10.077 -5.235 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.513 8.593 -4.837 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.083 8.487 -5.668 1.00 0.00 H new ATOM 201 N THR A 14 -7.807 7.543 -0.784 1.00 0.00 N ATOM 202 CA THR A 14 -8.120 7.496 0.670 1.00 0.00 C ATOM 203 C THR A 14 -7.424 8.662 1.372 1.00 0.00 C ATOM 204 O THR A 14 -6.561 9.307 0.809 1.00 0.00 O ATOM 205 CB THR A 14 -7.562 6.159 1.159 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.853 6.005 2.541 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.048 6.128 0.945 1.00 0.00 C ATOM 0 H THR A 14 -6.819 7.663 -1.009 1.00 0.00 H new ATOM 0 HA THR A 14 -9.187 7.579 0.875 1.00 0.00 H new ATOM 0 HB THR A 14 -8.021 5.344 0.599 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.498 5.148 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.651 5.175 1.294 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.828 6.246 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.585 6.941 1.505 1.00 0.00 H new ATOM 215 N LYS A 15 -7.788 8.947 2.589 1.00 0.00 N ATOM 216 CA LYS A 15 -7.136 10.080 3.303 1.00 0.00 C ATOM 217 C LYS A 15 -5.893 9.598 4.052 1.00 0.00 C ATOM 218 O LYS A 15 -5.971 8.833 4.991 1.00 0.00 O ATOM 219 CB LYS A 15 -8.191 10.596 4.284 1.00 0.00 C ATOM 220 CG LYS A 15 -9.377 11.171 3.506 1.00 0.00 C ATOM 221 CD LYS A 15 -9.356 12.699 3.593 1.00 0.00 C ATOM 222 CE LYS A 15 -9.917 13.295 2.298 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.018 14.758 2.557 1.00 0.00 N ATOM 0 H LYS A 15 -8.504 8.449 3.118 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.805 10.859 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.526 9.786 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.760 11.362 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.329 10.855 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.312 10.786 3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.948 13.033 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.337 13.050 3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.261 13.089 1.452 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.891 12.869 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.395 15.235 1.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.654 14.925 3.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.075 15.138 2.776 1.00 0.00 H new ATOM 237 N ILE A 16 -4.748 10.056 3.637 1.00 0.00 N ATOM 238 CA ILE A 16 -3.478 9.657 4.303 1.00 0.00 C ATOM 239 C ILE A 16 -2.455 10.769 4.091 1.00 0.00 C ATOM 240 O ILE A 16 -2.767 11.788 3.517 1.00 0.00 O ATOM 241 CB ILE A 16 -3.042 8.369 3.603 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.926 7.702 4.410 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.528 8.695 2.200 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.040 6.182 4.276 1.00 0.00 C ATOM 0 H ILE A 16 -4.636 10.699 2.853 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.583 9.498 5.376 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.894 7.693 3.529 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.953 8.038 4.052 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.997 7.992 5.458 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.218 7.776 1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.322 9.169 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.677 9.373 2.272 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.246 5.706 4.850 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.008 5.855 4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.948 5.901 3.227 1.00 0.00 H new ATOM 256 N THR A 17 -1.245 10.608 4.535 1.00 0.00 N ATOM 257 CA THR A 17 -0.260 11.704 4.320 1.00 0.00 C ATOM 258 C THR A 17 0.895 11.251 3.431 1.00 0.00 C ATOM 259 O THR A 17 1.062 10.082 3.145 1.00 0.00 O ATOM 260 CB THR A 17 0.247 12.085 5.704 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.663 11.620 6.693 1.00 0.00 O ATOM 262 CG2 THR A 17 0.362 13.606 5.777 1.00 0.00 C ATOM 0 H THR A 17 -0.897 9.785 5.027 1.00 0.00 H new ATOM 0 HA THR A 17 -0.723 12.550 3.811 1.00 0.00 H new ATOM 0 HB THR A 17 1.221 11.630 5.884 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.333 11.865 7.583 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.724 13.897 6.763 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.060 13.955 5.016 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.617 14.054 5.604 1.00 0.00 H new ATOM 270 N CYS A 18 1.684 12.189 2.985 1.00 0.00 N ATOM 271 CA CYS A 18 2.829 11.854 2.096 1.00 0.00 C ATOM 272 C CYS A 18 4.147 12.378 2.693 1.00 0.00 C ATOM 273 O CYS A 18 4.359 13.573 2.751 1.00 0.00 O ATOM 274 CB CYS A 18 2.509 12.587 0.801 1.00 0.00 C ATOM 275 SG CYS A 18 3.904 12.450 -0.344 1.00 0.00 S ATOM 0 H CYS A 18 1.583 13.181 3.201 1.00 0.00 H new ATOM 0 HA CYS A 18 2.955 10.780 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.612 12.167 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.299 13.636 1.009 1.00 0.00 H new ATOM 0 HG CYS A 18 4.024 11.216 -0.736 1.00 0.00 H new ATOM 280 N PRO A 19 4.994 11.470 3.116 1.00 0.00 N ATOM 281 CA PRO A 19 6.300 11.854 3.710 1.00 0.00 C ATOM 282 C PRO A 19 7.225 12.504 2.667 1.00 0.00 C ATOM 283 O PRO A 19 8.341 12.878 2.975 1.00 0.00 O ATOM 284 CB PRO A 19 6.874 10.505 4.156 1.00 0.00 C ATOM 285 CG PRO A 19 5.872 9.393 3.791 1.00 0.00 C ATOM 286 CD PRO A 19 4.692 10.020 3.042 1.00 0.00 C ATOM 0 HA PRO A 19 6.201 12.585 4.513 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.833 10.324 3.670 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.057 10.510 5.230 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.355 8.638 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.522 8.889 4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.634 9.670 2.011 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.739 9.780 3.514 1.00 0.00 H new ATOM 294 N LYS A 20 6.792 12.630 1.439 1.00 0.00 N ATOM 295 CA LYS A 20 7.678 13.241 0.403 1.00 0.00 C ATOM 296 C LYS A 20 7.380 14.734 0.228 1.00 0.00 C ATOM 297 O LYS A 20 8.187 15.578 0.563 1.00 0.00 O ATOM 298 CB LYS A 20 7.360 12.480 -0.885 1.00 0.00 C ATOM 299 CG LYS A 20 8.643 11.854 -1.438 1.00 0.00 C ATOM 300 CD LYS A 20 8.992 10.603 -0.628 1.00 0.00 C ATOM 301 CE LYS A 20 10.507 10.389 -0.639 1.00 0.00 C ATOM 302 NZ LYS A 20 10.772 9.453 0.490 1.00 0.00 N ATOM 0 H LYS A 20 5.871 12.339 1.110 1.00 0.00 H new ATOM 0 HA LYS A 20 8.730 13.170 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.620 11.704 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.926 13.156 -1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.510 11.595 -2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.461 12.572 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.637 10.711 0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.489 9.733 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.839 9.967 -1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.040 11.330 -0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.792 9.258 0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.452 9.884 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.258 8.563 0.331 1.00 0.00 H new ATOM 316 N CYS A 21 6.237 15.069 -0.306 1.00 0.00 N ATOM 317 CA CYS A 21 5.909 16.512 -0.513 1.00 0.00 C ATOM 318 C CYS A 21 5.078 17.056 0.654 1.00 0.00 C ATOM 319 O CYS A 21 5.025 18.248 0.886 1.00 0.00 O ATOM 320 CB CYS A 21 5.115 16.557 -1.824 1.00 0.00 C ATOM 321 SG CYS A 21 3.425 15.960 -1.552 1.00 0.00 S ATOM 0 H CYS A 21 5.518 14.411 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 21 6.805 17.131 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.091 17.577 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.608 15.944 -2.578 1.00 0.00 H new ATOM 0 HG CYS A 21 3.463 14.755 -1.066 1.00 0.00 H new ATOM 326 N GLY A 22 4.435 16.197 1.395 1.00 0.00 N ATOM 327 CA GLY A 22 3.619 16.676 2.548 1.00 0.00 C ATOM 328 C GLY A 22 2.139 16.709 2.160 1.00 0.00 C ATOM 329 O GLY A 22 1.342 17.388 2.777 1.00 0.00 O ATOM 0 H GLY A 22 4.438 15.187 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.765 16.019 3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.947 17.671 2.849 1.00 0.00 H new ATOM 333 N ASN A 23 1.764 15.978 1.147 1.00 0.00 N ATOM 334 CA ASN A 23 0.335 15.964 0.722 1.00 0.00 C ATOM 335 C ASN A 23 -0.542 15.420 1.855 1.00 0.00 C ATOM 336 O ASN A 23 -0.048 14.960 2.866 1.00 0.00 O ATOM 337 CB ASN A 23 0.294 15.028 -0.486 1.00 0.00 C ATOM 338 CG ASN A 23 -1.107 15.040 -1.102 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.685 14.001 -1.343 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.679 16.180 -1.372 1.00 0.00 N ATOM 0 H ASN A 23 2.386 15.389 0.594 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.038 16.959 0.479 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.030 15.342 -1.226 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.559 14.015 -0.182 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.611 16.198 -1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.194 17.054 -1.170 1.00 0.00 H new ATOM 347 N ASP A 24 -1.836 15.470 1.698 1.00 0.00 N ATOM 348 CA ASP A 24 -2.733 14.956 2.773 1.00 0.00 C ATOM 349 C ASP A 24 -3.598 13.805 2.247 1.00 0.00 C ATOM 350 O ASP A 24 -4.464 13.302 2.938 1.00 0.00 O ATOM 351 CB ASP A 24 -3.608 16.147 3.164 1.00 0.00 C ATOM 352 CG ASP A 24 -4.422 16.604 1.953 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.295 15.983 0.910 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.159 17.568 2.088 1.00 0.00 O ATOM 0 H ASP A 24 -2.310 15.843 0.876 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.171 14.565 3.621 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.275 15.869 3.980 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.986 16.965 3.526 1.00 0.00 H new ATOM 359 N THR A 25 -3.368 13.372 1.038 1.00 0.00 N ATOM 360 CA THR A 25 -4.183 12.247 0.495 1.00 0.00 C ATOM 361 C THR A 25 -3.366 11.409 -0.489 1.00 0.00 C ATOM 362 O THR A 25 -2.306 11.801 -0.931 1.00 0.00 O ATOM 363 CB THR A 25 -5.352 12.908 -0.229 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.928 13.901 0.606 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.399 11.849 -0.571 1.00 0.00 C ATOM 0 H THR A 25 -2.658 13.744 0.407 1.00 0.00 H new ATOM 0 HA THR A 25 -4.513 11.575 1.287 1.00 0.00 H new ATOM 0 HB THR A 25 -4.996 13.375 -1.147 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.458 14.751 0.476 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.236 12.318 -1.088 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.953 11.091 -1.215 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.756 11.381 0.346 1.00 0.00 H new ATOM 373 N ALA A 26 -3.858 10.252 -0.833 1.00 0.00 N ATOM 374 CA ALA A 26 -3.120 9.377 -1.789 1.00 0.00 C ATOM 375 C ALA A 26 -4.055 8.309 -2.372 1.00 0.00 C ATOM 376 O ALA A 26 -5.044 7.947 -1.766 1.00 0.00 O ATOM 377 CB ALA A 26 -2.030 8.719 -0.942 1.00 0.00 C ATOM 0 H ALA A 26 -4.742 9.873 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.715 9.936 -2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.435 8.054 -1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.387 9.488 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.491 8.145 -0.138 1.00 0.00 H new ATOM 383 N TYR A 27 -3.736 7.769 -3.520 1.00 0.00 N ATOM 384 CA TYR A 27 -4.600 6.694 -4.086 1.00 0.00 C ATOM 385 C TYR A 27 -4.259 5.405 -3.348 1.00 0.00 C ATOM 386 O TYR A 27 -3.203 5.295 -2.759 1.00 0.00 O ATOM 387 CB TYR A 27 -4.217 6.566 -5.566 1.00 0.00 C ATOM 388 CG TYR A 27 -4.263 7.916 -6.238 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.467 8.398 -6.762 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.099 8.682 -6.342 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.506 9.649 -7.390 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.135 9.930 -6.967 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.339 10.417 -7.492 1.00 0.00 C ATOM 394 OH TYR A 27 -4.377 11.650 -8.109 1.00 0.00 O ATOM 0 H TYR A 27 -2.924 8.023 -4.083 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.665 6.904 -3.984 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.217 6.142 -5.654 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.899 5.879 -6.067 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.366 7.805 -6.682 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.170 8.308 -5.938 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.435 10.021 -7.795 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.234 10.520 -7.046 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.483 12.051 -8.094 1.00 0.00 H new ATOM 404 N TRP A 28 -5.118 4.429 -3.344 1.00 0.00 N ATOM 405 CA TRP A 28 -4.761 3.193 -2.603 1.00 0.00 C ATOM 406 C TRP A 28 -5.328 1.939 -3.256 1.00 0.00 C ATOM 407 O TRP A 28 -6.427 1.919 -3.773 1.00 0.00 O ATOM 408 CB TRP A 28 -5.375 3.365 -1.217 1.00 0.00 C ATOM 409 CG TRP A 28 -6.863 3.293 -1.320 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.685 4.353 -1.502 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.720 2.118 -1.250 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.991 3.901 -1.546 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.065 2.531 -1.396 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.461 0.746 -1.076 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.118 1.615 -1.370 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.518 -0.178 -1.050 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.843 0.255 -1.195 1.00 0.00 C ATOM 0 H TRP A 28 -6.027 4.430 -3.807 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.679 3.063 -2.582 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.008 2.588 -0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.075 4.322 -0.791 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.372 5.382 -1.597 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.802 4.507 -1.674 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.444 0.402 -0.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.137 1.954 -1.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.309 -1.229 -0.917 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.651 -0.461 -1.172 1.00 0.00 H new ATOM 428 N TRP A 29 -4.577 0.881 -3.188 1.00 0.00 N ATOM 429 CA TRP A 29 -5.029 -0.416 -3.745 1.00 0.00 C ATOM 430 C TRP A 29 -4.300 -1.527 -2.993 1.00 0.00 C ATOM 431 O TRP A 29 -3.437 -1.263 -2.179 1.00 0.00 O ATOM 432 CB TRP A 29 -4.649 -0.394 -5.227 1.00 0.00 C ATOM 433 CG TRP A 29 -3.176 -0.201 -5.378 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.292 -1.187 -5.640 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.404 1.031 -5.291 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.023 -0.641 -5.721 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.042 0.725 -5.512 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.750 2.372 -5.043 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.056 1.713 -5.490 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.761 3.370 -5.020 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.417 3.040 -5.242 1.00 0.00 C ATOM 0 H TRP A 29 -3.651 0.861 -2.761 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.101 -0.584 -3.641 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.952 -1.327 -5.702 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.183 0.409 -5.735 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.535 -2.232 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.178 -1.180 -5.911 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.783 2.636 -4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.978 1.454 -5.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.038 4.397 -4.830 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.339 3.811 -5.221 1.00 0.00 H new ATOM 452 N GLU A 30 -4.631 -2.759 -3.230 1.00 0.00 N ATOM 453 CA GLU A 30 -3.936 -3.848 -2.489 1.00 0.00 C ATOM 454 C GLU A 30 -3.027 -4.634 -3.435 1.00 0.00 C ATOM 455 O GLU A 30 -3.232 -4.655 -4.632 1.00 0.00 O ATOM 456 CB GLU A 30 -5.056 -4.741 -1.951 1.00 0.00 C ATOM 457 CG GLU A 30 -5.760 -5.441 -3.115 1.00 0.00 C ATOM 458 CD GLU A 30 -7.276 -5.295 -2.958 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.705 -4.252 -2.495 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.980 -6.229 -3.305 1.00 0.00 O ATOM 0 H GLU A 30 -5.343 -3.061 -3.895 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.303 -3.464 -1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.646 -5.481 -1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.772 -4.143 -1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.438 -5.007 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.486 -6.496 -3.138 1.00 0.00 H new ATOM 622 N ILE A 42 -1.121 -2.853 1.033 1.00 0.00 N ATOM 623 CA ILE A 42 -1.824 -1.769 0.290 1.00 0.00 C ATOM 624 C ILE A 42 -0.855 -0.620 0.001 1.00 0.00 C ATOM 625 O ILE A 42 -0.252 -0.065 0.898 1.00 0.00 O ATOM 626 CB ILE A 42 -2.940 -1.303 1.229 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.108 -2.284 1.157 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.423 0.092 0.812 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.012 -3.277 2.315 1.00 0.00 C ATOM 0 HA ILE A 42 -2.215 -2.110 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.556 -1.262 2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.054 -1.744 1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.092 -2.816 0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.217 0.418 1.484 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.592 0.795 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.804 0.055 -0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.846 -3.977 2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.073 -3.826 2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.049 -2.737 3.261 1.00 0.00 H new ATOM 641 N PHE A 43 -0.709 -0.251 -1.239 1.00 0.00 N ATOM 642 CA PHE A 43 0.209 0.872 -1.573 1.00 0.00 C ATOM 643 C PHE A 43 -0.589 2.176 -1.641 1.00 0.00 C ATOM 644 O PHE A 43 -1.711 2.206 -2.111 1.00 0.00 O ATOM 645 CB PHE A 43 0.801 0.511 -2.933 1.00 0.00 C ATOM 646 CG PHE A 43 1.851 -0.559 -2.754 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.480 -1.833 -2.305 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.194 -0.280 -3.035 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.452 -2.826 -2.138 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.165 -1.274 -2.868 1.00 0.00 C ATOM 651 CZ PHE A 43 3.795 -2.547 -2.419 1.00 0.00 C ATOM 0 H PHE A 43 -1.184 -0.677 -2.035 1.00 0.00 H new ATOM 0 HA PHE A 43 0.993 1.017 -0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.016 0.158 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.241 1.394 -3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.444 -2.049 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.481 0.702 -3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.166 -3.808 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.201 -1.059 -3.086 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.545 -3.313 -2.289 1.00 0.00 H new ATOM 661 N TYR A 44 -0.031 3.247 -1.151 1.00 0.00 N ATOM 662 CA TYR A 44 -0.766 4.546 -1.156 1.00 0.00 C ATOM 663 C TYR A 44 -0.044 5.589 -2.006 1.00 0.00 C ATOM 664 O TYR A 44 0.972 6.110 -1.605 1.00 0.00 O ATOM 665 CB TYR A 44 -0.730 5.002 0.291 1.00 0.00 C ATOM 666 CG TYR A 44 -1.698 4.216 1.128 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.001 3.982 0.679 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.292 3.748 2.378 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.897 3.272 1.487 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.186 3.046 3.189 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.491 2.807 2.744 1.00 0.00 C ATOM 672 OH TYR A 44 -4.377 2.115 3.545 1.00 0.00 O ATOM 0 H TYR A 44 0.904 3.281 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.771 4.431 -1.563 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.278 4.884 0.688 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.973 6.063 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.315 4.348 -0.287 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.283 3.929 2.719 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.902 3.083 1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.871 2.688 4.158 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.934 1.864 4.382 1.00 0.00 H new ATOM 682 N LYS A 45 -0.566 5.927 -3.149 1.00 0.00 N ATOM 683 CA LYS A 45 0.108 6.968 -3.984 1.00 0.00 C ATOM 684 C LYS A 45 -0.438 8.365 -3.672 1.00 0.00 C ATOM 685 O LYS A 45 -1.559 8.696 -4.003 1.00 0.00 O ATOM 686 CB LYS A 45 -0.186 6.591 -5.436 1.00 0.00 C ATOM 687 CG LYS A 45 1.109 6.183 -6.133 1.00 0.00 C ATOM 688 CD LYS A 45 0.937 6.318 -7.645 1.00 0.00 C ATOM 689 CE LYS A 45 2.311 6.308 -8.317 1.00 0.00 C ATOM 690 NZ LYS A 45 2.106 7.002 -9.620 1.00 0.00 N ATOM 0 H LYS A 45 -1.421 5.535 -3.542 1.00 0.00 H new ATOM 0 HA LYS A 45 1.179 7.001 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.903 5.771 -5.471 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.640 7.434 -5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.932 6.811 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.365 5.155 -5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.327 5.499 -8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.412 7.243 -7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.053 6.824 -7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.671 5.290 -8.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.006 7.035 -10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.400 6.485 -10.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.769 7.971 -9.448 1.00 0.00 H new ATOM 704 N CYS A 46 0.353 9.191 -3.045 1.00 0.00 N ATOM 705 CA CYS A 46 -0.107 10.572 -2.718 1.00 0.00 C ATOM 706 C CYS A 46 -0.701 11.223 -3.974 1.00 0.00 C ATOM 707 O CYS A 46 -0.357 10.876 -5.086 1.00 0.00 O ATOM 708 CB CYS A 46 1.173 11.282 -2.245 1.00 0.00 C ATOM 709 SG CYS A 46 1.133 13.055 -2.632 1.00 0.00 S ATOM 0 H CYS A 46 1.302 8.969 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.889 10.613 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.290 11.146 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.041 10.824 -2.720 1.00 0.00 H new ATOM 0 HG CYS A 46 2.094 13.659 -1.999 1.00 0.00 H new ATOM 715 N THR A 47 -1.599 12.154 -3.803 1.00 0.00 N ATOM 716 CA THR A 47 -2.221 12.815 -4.987 1.00 0.00 C ATOM 717 C THR A 47 -1.702 14.248 -5.128 1.00 0.00 C ATOM 718 O THR A 47 -2.462 15.196 -5.142 1.00 0.00 O ATOM 719 CB THR A 47 -3.725 12.810 -4.704 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.033 13.833 -3.768 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.138 11.452 -4.133 1.00 0.00 C ATOM 0 H THR A 47 -1.929 12.486 -2.897 1.00 0.00 H new ATOM 0 HA THR A 47 -1.983 12.300 -5.918 1.00 0.00 H new ATOM 0 HB THR A 47 -4.268 12.990 -5.632 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.843 14.708 -4.166 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.209 11.452 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.904 10.668 -4.853 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.596 11.267 -3.206 1.00 0.00 H new ATOM 729 N LYS A 48 -0.413 14.410 -5.235 1.00 0.00 N ATOM 730 CA LYS A 48 0.160 15.779 -5.379 1.00 0.00 C ATOM 731 C LYS A 48 1.539 15.699 -6.036 1.00 0.00 C ATOM 732 O LYS A 48 1.802 16.344 -7.031 1.00 0.00 O ATOM 733 CB LYS A 48 0.273 16.314 -3.951 1.00 0.00 C ATOM 734 CG LYS A 48 0.878 17.718 -3.979 1.00 0.00 C ATOM 735 CD LYS A 48 -0.232 18.760 -3.815 1.00 0.00 C ATOM 736 CE LYS A 48 0.388 20.115 -3.469 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.759 21.062 -3.413 1.00 0.00 N ATOM 0 H LYS A 48 0.270 13.653 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.456 16.425 -6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.711 16.340 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.895 15.650 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.612 17.825 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.405 17.879 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.812 18.837 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.921 18.452 -3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.914 20.076 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.115 20.420 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.412 22.014 -3.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.237 21.084 -4.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.431 20.751 -2.683 1.00 0.00 H new ATOM 751 N CYS A 49 2.421 14.909 -5.488 1.00 0.00 N ATOM 752 CA CYS A 49 3.782 14.786 -6.084 1.00 0.00 C ATOM 753 C CYS A 49 3.928 13.434 -6.785 1.00 0.00 C ATOM 754 O CYS A 49 4.798 13.241 -7.611 1.00 0.00 O ATOM 755 CB CYS A 49 4.746 14.887 -4.902 1.00 0.00 C ATOM 756 SG CYS A 49 4.672 13.366 -3.920 1.00 0.00 S ATOM 0 H CYS A 49 2.259 14.344 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 49 3.977 15.555 -6.832 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.762 15.050 -5.262 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.487 15.745 -4.281 1.00 0.00 H new ATOM 0 HG CYS A 49 3.476 13.222 -3.432 1.00 0.00 H new ATOM 762 N GLY A 50 3.082 12.498 -6.460 1.00 0.00 N ATOM 763 CA GLY A 50 3.169 11.161 -7.104 1.00 0.00 C ATOM 764 C GLY A 50 4.115 10.263 -6.304 1.00 0.00 C ATOM 765 O GLY A 50 5.065 9.721 -6.831 1.00 0.00 O ATOM 0 H GLY A 50 2.333 12.602 -5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.179 10.707 -7.157 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.528 11.263 -8.128 1.00 0.00 H new ATOM 769 N HIS A 51 3.855 10.088 -5.036 1.00 0.00 N ATOM 770 CA HIS A 51 4.733 9.212 -4.213 1.00 0.00 C ATOM 771 C HIS A 51 3.885 8.085 -3.633 1.00 0.00 C ATOM 772 O HIS A 51 2.729 8.279 -3.317 1.00 0.00 O ATOM 773 CB HIS A 51 5.271 10.115 -3.100 1.00 0.00 C ATOM 774 CG HIS A 51 5.983 9.278 -2.071 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.880 8.281 -2.422 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.943 9.277 -0.698 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.338 7.728 -1.285 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.798 8.298 -0.204 1.00 0.00 N ATOM 0 H HIS A 51 3.074 10.514 -4.537 1.00 0.00 H new ATOM 0 HA HIS A 51 5.547 8.762 -4.781 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.954 10.856 -3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.452 10.663 -2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.339 9.937 -0.093 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.055 6.921 -1.250 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.975 8.065 0.773 1.00 0.00 H new ATOM 786 N THR A 52 4.423 6.908 -3.493 1.00 0.00 N ATOM 787 CA THR A 52 3.591 5.813 -2.935 1.00 0.00 C ATOM 788 C THR A 52 4.401 4.908 -2.003 1.00 0.00 C ATOM 789 O THR A 52 5.553 4.607 -2.248 1.00 0.00 O ATOM 790 CB THR A 52 3.047 5.048 -4.154 1.00 0.00 C ATOM 791 OG1 THR A 52 1.691 4.706 -3.908 1.00 0.00 O ATOM 792 CG2 THR A 52 3.847 3.768 -4.412 1.00 0.00 C ATOM 0 H THR A 52 5.382 6.661 -3.735 1.00 0.00 H new ATOM 0 HA THR A 52 2.780 6.199 -2.318 1.00 0.00 H new ATOM 0 HB THR A 52 3.134 5.687 -5.033 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.638 3.775 -3.607 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.437 3.251 -5.280 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.890 4.023 -4.601 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.784 3.118 -3.539 1.00 0.00 H new ATOM 800 N TRP A 53 3.787 4.464 -0.945 1.00 0.00 N ATOM 801 CA TRP A 53 4.484 3.563 0.011 1.00 0.00 C ATOM 802 C TRP A 53 3.629 2.307 0.220 1.00 0.00 C ATOM 803 O TRP A 53 2.926 1.881 -0.676 1.00 0.00 O ATOM 804 CB TRP A 53 4.627 4.382 1.301 1.00 0.00 C ATOM 805 CG TRP A 53 3.337 5.070 1.616 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.479 4.700 2.593 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.748 6.242 0.975 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.399 5.564 2.592 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.518 6.531 1.613 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.154 7.071 -0.087 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.721 7.602 1.210 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.349 8.151 -0.491 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.136 8.412 0.158 1.00 0.00 C ATOM 0 H TRP A 53 2.823 4.689 -0.699 1.00 0.00 H new ATOM 0 HA TRP A 53 5.460 3.227 -0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.911 3.729 2.126 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.423 5.118 1.188 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.615 3.865 3.265 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.611 5.495 3.236 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.088 6.877 -0.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.214 7.802 1.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.668 8.783 -1.307 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.522 9.243 -0.158 1.00 0.00 H new ATOM 824 N ARG A 54 3.676 1.700 1.373 1.00 0.00 N ATOM 825 CA ARG A 54 2.854 0.473 1.583 1.00 0.00 C ATOM 826 C ARG A 54 2.174 0.500 2.954 1.00 0.00 C ATOM 827 O ARG A 54 2.618 1.163 3.869 1.00 0.00 O ATOM 828 CB ARG A 54 3.848 -0.685 1.498 1.00 0.00 C ATOM 829 CG ARG A 54 5.030 -0.411 2.431 1.00 0.00 C ATOM 830 CD ARG A 54 6.138 0.303 1.654 1.00 0.00 C ATOM 831 NE ARG A 54 7.368 -0.490 1.926 1.00 0.00 N ATOM 832 CZ ARG A 54 8.485 0.116 2.225 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.695 1.339 1.817 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.390 -0.500 2.934 1.00 0.00 N ATOM 0 H ARG A 54 4.240 1.994 2.170 1.00 0.00 H new ATOM 0 HA ARG A 54 2.056 0.386 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.360 -1.619 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.199 -0.802 0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.708 0.202 3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.406 -1.347 2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.916 0.334 0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.252 1.335 1.986 1.00 0.00 H new ATOM 0 HE ARG A 54 7.338 -1.508 1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.986 1.821 1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.568 1.812 2.051 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.225 -1.454 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.263 -0.028 3.168 1.00 0.00 H new