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 158:sc= 0.141 USER MOD Set 1.2: A 21 CYS SG : rot -58:sc= -0.793 USER MOD Set 1.3: A 23 ASN : amide:sc= -4! C(o=-13!,f=-16!) USER MOD Set 1.4: A 46 CYS SG : rot 22:sc= -5.13! USER MOD Set 1.5: A 47 THR OG1 : rot 61:sc= 0.905 USER MOD Set 1.6: A 49 CYS SG : rot -57:sc= -2.35! USER MOD Set 1.7: A 51 HIS : no HD1:sc= -1.89 X(o=-13,f=-13) USER MOD Single : A 13 THR OG1 : rot -30:sc= 0.324 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= -0.324 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 130:sc= -4.38! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.525 6.803 -3.784 1.00 0.00 N ATOM 188 CA THR A 13 -8.449 7.446 -2.977 1.00 0.00 C ATOM 189 C THR A 13 -8.771 7.366 -1.483 1.00 0.00 C ATOM 190 O THR A 13 -9.906 7.194 -1.088 1.00 0.00 O ATOM 191 CB THR A 13 -8.429 8.907 -3.430 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.729 9.463 -3.285 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.999 8.985 -4.895 1.00 0.00 C ATOM 0 HA THR A 13 -7.488 6.953 -3.122 1.00 0.00 H new ATOM 0 HB THR A 13 -7.722 9.468 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.401 8.761 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.986 10.027 -5.215 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.002 8.559 -5.005 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.703 8.425 -5.511 1.00 0.00 H new ATOM 201 N THR A 14 -7.775 7.502 -0.652 1.00 0.00 N ATOM 202 CA THR A 14 -8.011 7.449 0.818 1.00 0.00 C ATOM 203 C THR A 14 -7.333 8.643 1.489 1.00 0.00 C ATOM 204 O THR A 14 -6.365 9.179 0.987 1.00 0.00 O ATOM 205 CB THR A 14 -7.374 6.140 1.287 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.698 5.922 2.652 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.855 6.221 1.128 1.00 0.00 C ATOM 0 H THR A 14 -6.804 7.648 -0.929 1.00 0.00 H new ATOM 0 HA THR A 14 -9.071 7.490 1.069 1.00 0.00 H new ATOM 0 HB THR A 14 -7.755 5.315 0.685 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.292 5.083 2.955 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.404 5.287 1.463 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.607 6.388 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.470 7.046 1.728 1.00 0.00 H new ATOM 215 N LYS A 15 -7.827 9.065 2.617 1.00 0.00 N ATOM 216 CA LYS A 15 -7.198 10.224 3.308 1.00 0.00 C ATOM 217 C LYS A 15 -5.951 9.762 4.057 1.00 0.00 C ATOM 218 O LYS A 15 -6.017 8.978 4.982 1.00 0.00 O ATOM 219 CB LYS A 15 -8.260 10.734 4.282 1.00 0.00 C ATOM 220 CG LYS A 15 -9.402 11.384 3.499 1.00 0.00 C ATOM 221 CD LYS A 15 -9.577 12.831 3.960 1.00 0.00 C ATOM 222 CE LYS A 15 -10.256 13.641 2.853 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.712 13.564 3.159 1.00 0.00 N ATOM 0 H LYS A 15 -8.635 8.660 3.089 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.885 11.005 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.641 9.910 4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.820 11.456 4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.187 11.355 2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.326 10.827 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.177 12.864 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.607 13.267 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.907 14.674 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.037 13.226 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.246 14.097 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.017 12.570 3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.891 13.972 4.099 1.00 0.00 H new ATOM 237 N ILE A 16 -4.814 10.243 3.652 1.00 0.00 N ATOM 238 CA ILE A 16 -3.545 9.843 4.314 1.00 0.00 C ATOM 239 C ILE A 16 -2.529 10.968 4.146 1.00 0.00 C ATOM 240 O ILE A 16 -2.868 12.052 3.725 1.00 0.00 O ATOM 241 CB ILE A 16 -3.109 8.574 3.571 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.123 7.784 4.434 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.446 8.947 2.243 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.279 6.289 4.142 1.00 0.00 C ATOM 0 H ILE A 16 -4.707 10.904 2.882 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.644 9.658 5.384 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.987 7.960 3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.102 8.103 4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.307 7.981 5.490 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.139 8.040 1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.154 9.499 1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.571 9.568 2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.578 5.723 4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.297 5.977 4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.073 6.101 3.088 1.00 0.00 H new ATOM 256 N THR A 17 -1.291 10.740 4.463 1.00 0.00 N ATOM 257 CA THR A 17 -0.298 11.834 4.294 1.00 0.00 C ATOM 258 C THR A 17 0.883 11.374 3.443 1.00 0.00 C ATOM 259 O THR A 17 1.032 10.208 3.136 1.00 0.00 O ATOM 260 CB THR A 17 0.158 12.203 5.700 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.808 11.763 6.645 1.00 0.00 O ATOM 262 CG2 THR A 17 0.306 13.721 5.780 1.00 0.00 C ATOM 0 H THR A 17 -0.925 9.860 4.826 1.00 0.00 H new ATOM 0 HA THR A 17 -0.734 12.690 3.778 1.00 0.00 H new ATOM 0 HB THR A 17 1.112 11.725 5.922 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.513 11.999 7.549 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.632 14.003 6.781 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.045 14.053 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.653 14.192 5.565 1.00 0.00 H new ATOM 270 N CYS A 18 1.711 12.297 3.044 1.00 0.00 N ATOM 271 CA CYS A 18 2.878 11.942 2.192 1.00 0.00 C ATOM 272 C CYS A 18 4.174 12.519 2.782 1.00 0.00 C ATOM 273 O CYS A 18 4.377 13.716 2.758 1.00 0.00 O ATOM 274 CB CYS A 18 2.561 12.602 0.856 1.00 0.00 C ATOM 275 SG CYS A 18 3.966 12.425 -0.268 1.00 0.00 S ATOM 0 H CYS A 18 1.629 13.288 3.273 1.00 0.00 H new ATOM 0 HA CYS A 18 3.031 10.866 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.674 12.146 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.336 13.658 1.007 1.00 0.00 H new ATOM 0 HG CYS A 18 3.558 12.553 -1.496 1.00 0.00 H new ATOM 280 N PRO A 19 5.017 11.651 3.290 1.00 0.00 N ATOM 281 CA PRO A 19 6.304 12.094 3.881 1.00 0.00 C ATOM 282 C PRO A 19 7.211 12.721 2.814 1.00 0.00 C ATOM 283 O PRO A 19 8.272 13.232 3.116 1.00 0.00 O ATOM 284 CB PRO A 19 6.906 10.782 4.399 1.00 0.00 C ATOM 285 CG PRO A 19 5.935 9.630 4.077 1.00 0.00 C ATOM 286 CD PRO A 19 4.733 10.196 3.311 1.00 0.00 C ATOM 0 HA PRO A 19 6.185 12.855 4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.874 10.601 3.933 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.076 10.843 5.474 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.438 8.868 3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.603 9.148 4.997 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.663 9.782 2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.791 9.974 3.813 1.00 0.00 H new ATOM 294 N LYS A 20 6.814 12.679 1.570 1.00 0.00 N ATOM 295 CA LYS A 20 7.667 13.265 0.497 1.00 0.00 C ATOM 296 C LYS A 20 7.363 14.754 0.315 1.00 0.00 C ATOM 297 O LYS A 20 8.200 15.601 0.558 1.00 0.00 O ATOM 298 CB LYS A 20 7.296 12.485 -0.764 1.00 0.00 C ATOM 299 CG LYS A 20 8.500 12.437 -1.708 1.00 0.00 C ATOM 300 CD LYS A 20 8.125 13.079 -3.043 1.00 0.00 C ATOM 301 CE LYS A 20 9.397 13.431 -3.817 1.00 0.00 C ATOM 302 NZ LYS A 20 8.922 14.136 -5.040 1.00 0.00 N ATOM 0 H LYS A 20 5.938 12.265 1.252 1.00 0.00 H new ATOM 0 HA LYS A 20 8.729 13.192 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.986 11.474 -0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.449 12.958 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.345 12.963 -1.264 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.813 11.405 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.509 12.395 -3.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.531 13.977 -2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.055 14.067 -3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.964 12.536 -4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.739 14.409 -5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.303 13.504 -5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.392 14.988 -4.766 1.00 0.00 H new ATOM 316 N CYS A 21 6.177 15.084 -0.121 1.00 0.00 N ATOM 317 CA CYS A 21 5.836 16.522 -0.326 1.00 0.00 C ATOM 318 C CYS A 21 4.922 17.031 0.795 1.00 0.00 C ATOM 319 O CYS A 21 4.864 18.213 1.068 1.00 0.00 O ATOM 320 CB CYS A 21 5.132 16.579 -1.687 1.00 0.00 C ATOM 321 SG CYS A 21 3.452 15.919 -1.547 1.00 0.00 S ATOM 0 H CYS A 21 5.432 14.423 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 21 6.721 17.158 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.098 17.608 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.697 16.005 -2.421 1.00 0.00 H new ATOM 0 HG CYS A 21 3.501 14.696 -1.109 1.00 0.00 H new ATOM 326 N GLY A 22 4.218 16.153 1.460 1.00 0.00 N ATOM 327 CA GLY A 22 3.327 16.604 2.571 1.00 0.00 C ATOM 328 C GLY A 22 1.864 16.570 2.124 1.00 0.00 C ATOM 329 O GLY A 22 1.002 17.158 2.747 1.00 0.00 O ATOM 0 H GLY A 22 4.221 15.148 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.464 15.961 3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.598 17.615 2.876 1.00 0.00 H new ATOM 333 N ASN A 23 1.574 15.883 1.055 1.00 0.00 N ATOM 334 CA ASN A 23 0.164 15.806 0.574 1.00 0.00 C ATOM 335 C ASN A 23 -0.721 15.189 1.660 1.00 0.00 C ATOM 336 O ASN A 23 -0.308 14.300 2.377 1.00 0.00 O ATOM 337 CB ASN A 23 0.220 14.904 -0.662 1.00 0.00 C ATOM 338 CG ASN A 23 -1.171 14.794 -1.296 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.471 13.821 -1.958 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.036 15.756 -1.127 1.00 0.00 N ATOM 0 H ASN A 23 2.253 15.370 0.492 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.256 16.784 0.340 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.927 15.309 -1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.581 13.914 -0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.962 15.690 -1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.787 16.574 -0.571 1.00 0.00 H new ATOM 347 N ASP A 24 -1.931 15.658 1.795 1.00 0.00 N ATOM 348 CA ASP A 24 -2.831 15.100 2.844 1.00 0.00 C ATOM 349 C ASP A 24 -3.686 13.965 2.273 1.00 0.00 C ATOM 350 O ASP A 24 -4.610 13.492 2.910 1.00 0.00 O ATOM 351 CB ASP A 24 -3.714 16.272 3.273 1.00 0.00 C ATOM 352 CG ASP A 24 -2.902 17.227 4.149 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.750 16.936 5.324 1.00 0.00 O ATOM 354 OD2 ASP A 24 -2.445 18.232 3.630 1.00 0.00 O ATOM 0 H ASP A 24 -2.335 16.402 1.226 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.272 14.680 3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.091 16.798 2.396 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.581 15.906 3.822 1.00 0.00 H new ATOM 359 N THR A 25 -3.387 13.511 1.088 1.00 0.00 N ATOM 360 CA THR A 25 -4.195 12.401 0.507 1.00 0.00 C ATOM 361 C THR A 25 -3.352 11.544 -0.440 1.00 0.00 C ATOM 362 O THR A 25 -2.285 11.930 -0.872 1.00 0.00 O ATOM 363 CB THR A 25 -5.313 13.076 -0.278 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.933 14.069 0.528 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.343 12.027 -0.691 1.00 0.00 C ATOM 0 H THR A 25 -2.627 13.855 0.501 1.00 0.00 H new ATOM 0 HA THR A 25 -4.572 11.742 1.289 1.00 0.00 H new ATOM 0 HB THR A 25 -4.899 13.549 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.650 14.502 0.020 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.145 12.506 -1.253 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.864 11.272 -1.314 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.757 11.553 0.199 1.00 0.00 H new ATOM 373 N ALA A 26 -3.842 10.384 -0.766 1.00 0.00 N ATOM 374 CA ALA A 26 -3.102 9.478 -1.694 1.00 0.00 C ATOM 375 C ALA A 26 -4.050 8.404 -2.241 1.00 0.00 C ATOM 376 O ALA A 26 -5.042 8.073 -1.620 1.00 0.00 O ATOM 377 CB ALA A 26 -2.011 8.841 -0.833 1.00 0.00 C ATOM 0 H ALA A 26 -4.732 10.018 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.687 10.007 -2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.419 8.158 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.365 9.620 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.470 8.290 -0.012 1.00 0.00 H new ATOM 383 N TYR A 27 -3.748 7.833 -3.376 1.00 0.00 N ATOM 384 CA TYR A 27 -4.634 6.758 -3.913 1.00 0.00 C ATOM 385 C TYR A 27 -4.313 5.467 -3.162 1.00 0.00 C ATOM 386 O TYR A 27 -3.324 5.394 -2.462 1.00 0.00 O ATOM 387 CB TYR A 27 -4.275 6.612 -5.396 1.00 0.00 C ATOM 388 CG TYR A 27 -4.385 7.945 -6.098 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.627 8.398 -6.560 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.240 8.722 -6.299 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.721 9.630 -7.219 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.332 9.951 -6.957 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.573 10.407 -7.418 1.00 0.00 C ATOM 394 OH TYR A 27 -4.665 11.620 -8.071 1.00 0.00 O ATOM 0 H TYR A 27 -2.936 8.060 -3.950 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.694 6.983 -3.794 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.261 6.224 -5.495 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.940 5.889 -5.868 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.512 7.798 -6.408 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.282 8.371 -5.945 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.679 9.981 -7.574 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.446 10.549 -7.110 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.777 12.031 -8.124 1.00 0.00 H new ATOM 404 N TRP A 28 -5.119 4.450 -3.277 1.00 0.00 N ATOM 405 CA TRP A 28 -4.793 3.202 -2.529 1.00 0.00 C ATOM 406 C TRP A 28 -5.383 1.959 -3.188 1.00 0.00 C ATOM 407 O TRP A 28 -6.496 1.958 -3.678 1.00 0.00 O ATOM 408 CB TRP A 28 -5.423 3.377 -1.151 1.00 0.00 C ATOM 409 CG TRP A 28 -6.911 3.411 -1.294 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.653 4.526 -1.484 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.848 2.295 -1.270 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.986 4.166 -1.571 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.157 2.800 -1.446 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.688 0.906 -1.112 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.269 1.958 -1.465 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.805 0.055 -1.131 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.093 0.579 -1.308 1.00 0.00 C ATOM 0 H TRP A 28 -5.969 4.425 -3.841 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.713 3.057 -2.497 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.127 2.558 -0.495 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.068 4.299 -0.690 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.268 5.532 -1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.750 4.828 -1.710 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.700 0.492 -0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.259 2.368 -1.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.671 -1.010 -1.008 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.948 -0.081 -1.323 1.00 0.00 H new ATOM 428 N TRP A 29 -4.644 0.891 -3.152 1.00 0.00 N ATOM 429 CA TRP A 29 -5.132 -0.392 -3.718 1.00 0.00 C ATOM 430 C TRP A 29 -4.444 -1.534 -2.969 1.00 0.00 C ATOM 431 O TRP A 29 -3.605 -1.305 -2.121 1.00 0.00 O ATOM 432 CB TRP A 29 -4.747 -0.376 -5.197 1.00 0.00 C ATOM 433 CG TRP A 29 -3.278 -0.164 -5.341 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.381 -1.141 -5.598 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.520 1.078 -5.249 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.120 -0.580 -5.676 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.154 0.786 -5.467 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.880 2.416 -5.000 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.180 1.785 -5.440 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.903 3.421 -4.972 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.557 3.108 -5.192 1.00 0.00 C ATOM 0 H TRP A 29 -3.708 0.852 -2.748 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.209 -0.526 -3.617 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.034 -1.317 -5.666 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.289 0.416 -5.714 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.611 -2.189 -5.722 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.269 -1.109 -5.865 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.916 2.670 -4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.858 1.538 -5.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.191 4.444 -4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.190 3.888 -5.170 1.00 0.00 H new ATOM 452 N GLU A 30 -4.789 -2.755 -3.250 1.00 0.00 N ATOM 453 CA GLU A 30 -4.142 -3.879 -2.516 1.00 0.00 C ATOM 454 C GLU A 30 -3.256 -4.696 -3.459 1.00 0.00 C ATOM 455 O GLU A 30 -3.466 -4.723 -4.656 1.00 0.00 O ATOM 456 CB GLU A 30 -5.299 -4.732 -1.996 1.00 0.00 C ATOM 457 CG GLU A 30 -6.132 -5.237 -3.175 1.00 0.00 C ATOM 458 CD GLU A 30 -6.033 -6.762 -3.256 1.00 0.00 C ATOM 459 OE1 GLU A 30 -5.161 -7.314 -2.604 1.00 0.00 O ATOM 460 OE2 GLU A 30 -6.829 -7.351 -3.969 1.00 0.00 O ATOM 0 H GLU A 30 -5.483 -3.025 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.500 -3.525 -1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.914 -5.575 -1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.923 -4.145 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.173 -4.936 -3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.776 -4.789 -4.103 1.00 0.00 H new ATOM 622 N ILE A 42 -1.043 -2.972 0.990 1.00 0.00 N ATOM 623 CA ILE A 42 -1.741 -1.891 0.234 1.00 0.00 C ATOM 624 C ILE A 42 -0.782 -0.733 -0.042 1.00 0.00 C ATOM 625 O ILE A 42 -0.185 -0.180 0.861 1.00 0.00 O ATOM 626 CB ILE A 42 -2.886 -1.438 1.150 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.068 -2.399 0.989 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.328 -0.016 0.776 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.318 -1.790 1.628 1.00 0.00 C ATOM 0 HA ILE A 42 -2.107 -2.235 -0.733 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.543 -1.442 2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.247 -2.596 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.838 -3.356 1.457 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.141 0.297 1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.487 0.668 0.889 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.670 -0.002 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.157 -2.476 1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.136 -1.615 2.688 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.552 -0.844 1.140 1.00 0.00 H new ATOM 641 N PHE A 43 -0.643 -0.349 -1.279 1.00 0.00 N ATOM 642 CA PHE A 43 0.262 0.788 -1.603 1.00 0.00 C ATOM 643 C PHE A 43 -0.554 2.078 -1.694 1.00 0.00 C ATOM 644 O PHE A 43 -1.661 2.089 -2.201 1.00 0.00 O ATOM 645 CB PHE A 43 0.874 0.446 -2.961 1.00 0.00 C ATOM 646 CG PHE A 43 1.861 -0.686 -2.809 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.420 -1.947 -2.391 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.218 -0.477 -3.088 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.334 -2.999 -2.253 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.131 -1.528 -2.949 1.00 0.00 C ATOM 651 CZ PHE A 43 3.690 -2.789 -2.532 1.00 0.00 C ATOM 0 H PHE A 43 -1.115 -0.772 -2.078 1.00 0.00 H new ATOM 0 HA PHE A 43 1.031 0.937 -0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.089 0.164 -3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.373 1.322 -3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.374 -2.109 -2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.559 0.496 -3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.993 -3.972 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.177 -1.366 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.395 -3.600 -2.425 1.00 0.00 H new ATOM 661 N TYR A 44 -0.021 3.161 -1.206 1.00 0.00 N ATOM 662 CA TYR A 44 -0.767 4.448 -1.261 1.00 0.00 C ATOM 663 C TYR A 44 -0.045 5.447 -2.164 1.00 0.00 C ATOM 664 O TYR A 44 1.103 5.775 -1.937 1.00 0.00 O ATOM 665 CB TYR A 44 -0.758 4.976 0.170 1.00 0.00 C ATOM 666 CG TYR A 44 -1.630 4.136 1.069 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.740 3.446 0.563 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.329 4.070 2.431 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.540 2.691 1.431 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.130 3.322 3.295 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.236 2.631 2.796 1.00 0.00 C ATOM 672 OH TYR A 44 -4.029 1.889 3.647 1.00 0.00 O ATOM 0 H TYR A 44 0.900 3.211 -0.771 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.773 4.309 -1.656 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.263 4.981 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.108 6.008 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.977 3.496 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.472 4.601 2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.394 2.154 1.046 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.895 3.278 4.348 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.678 1.953 4.560 1.00 0.00 H new ATOM 682 N LYS A 45 -0.702 5.953 -3.170 1.00 0.00 N ATOM 683 CA LYS A 45 -0.021 6.949 -4.047 1.00 0.00 C ATOM 684 C LYS A 45 -0.503 8.366 -3.734 1.00 0.00 C ATOM 685 O LYS A 45 -1.618 8.740 -4.030 1.00 0.00 O ATOM 686 CB LYS A 45 -0.367 6.567 -5.481 1.00 0.00 C ATOM 687 CG LYS A 45 0.893 6.064 -6.181 1.00 0.00 C ATOM 688 CD LYS A 45 0.533 5.580 -7.584 1.00 0.00 C ATOM 689 CE LYS A 45 1.751 5.719 -8.499 1.00 0.00 C ATOM 690 NZ LYS A 45 1.224 6.335 -9.748 1.00 0.00 N ATOM 0 H LYS A 45 -1.664 5.726 -3.421 1.00 0.00 H new ATOM 0 HA LYS A 45 1.057 6.940 -3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.136 5.794 -5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.774 7.428 -6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.634 6.861 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.342 5.253 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.207 4.540 -7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.300 6.162 -7.979 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.518 6.345 -8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.208 4.750 -8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.001 6.463 -10.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.500 5.714 -10.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.801 7.259 -9.528 1.00 0.00 H new ATOM 704 N CYS A 46 0.342 9.158 -3.144 1.00 0.00 N ATOM 705 CA CYS A 46 -0.043 10.562 -2.813 1.00 0.00 C ATOM 706 C CYS A 46 -0.616 11.247 -4.062 1.00 0.00 C ATOM 707 O CYS A 46 -0.129 11.067 -5.160 1.00 0.00 O ATOM 708 CB CYS A 46 1.274 11.208 -2.356 1.00 0.00 C ATOM 709 SG CYS A 46 1.284 12.992 -2.687 1.00 0.00 S ATOM 0 H CYS A 46 1.290 8.896 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.814 10.639 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.416 11.033 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.111 10.736 -2.871 1.00 0.00 H new ATOM 0 HG CYS A 46 0.061 13.419 -2.802 1.00 0.00 H new ATOM 715 N THR A 47 -1.654 12.026 -3.901 1.00 0.00 N ATOM 716 CA THR A 47 -2.261 12.714 -5.079 1.00 0.00 C ATOM 717 C THR A 47 -1.645 14.103 -5.263 1.00 0.00 C ATOM 718 O THR A 47 -2.343 15.081 -5.438 1.00 0.00 O ATOM 719 CB THR A 47 -3.753 12.831 -4.753 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.953 13.910 -3.851 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.251 11.533 -4.115 1.00 0.00 C ATOM 0 H THR A 47 -2.107 12.215 -3.007 1.00 0.00 H new ATOM 0 HA THR A 47 -2.088 12.165 -6.004 1.00 0.00 H new ATOM 0 HB THR A 47 -4.309 13.012 -5.673 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.659 14.746 -4.270 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.313 11.624 -3.886 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.099 10.705 -4.808 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.697 11.343 -3.196 1.00 0.00 H new ATOM 729 N LYS A 48 -0.345 14.199 -5.230 1.00 0.00 N ATOM 730 CA LYS A 48 0.308 15.527 -5.409 1.00 0.00 C ATOM 731 C LYS A 48 1.662 15.361 -6.103 1.00 0.00 C ATOM 732 O LYS A 48 1.837 15.739 -7.245 1.00 0.00 O ATOM 733 CB LYS A 48 0.499 16.080 -3.996 1.00 0.00 C ATOM 734 CG LYS A 48 1.226 17.426 -4.071 1.00 0.00 C ATOM 735 CD LYS A 48 0.635 18.387 -3.037 1.00 0.00 C ATOM 736 CE LYS A 48 -0.705 18.924 -3.546 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.597 20.405 -3.426 1.00 0.00 N ATOM 0 H LYS A 48 0.293 13.416 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.291 16.195 -6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.468 16.203 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.073 15.377 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.291 17.286 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.129 17.848 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.495 17.873 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.324 19.212 -2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.884 18.624 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.535 18.539 -2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.479 20.845 -3.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.433 20.662 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.197 20.743 -4.006 1.00 0.00 H new ATOM 751 N CYS A 49 2.620 14.797 -5.422 1.00 0.00 N ATOM 752 CA CYS A 49 3.961 14.607 -6.043 1.00 0.00 C ATOM 753 C CYS A 49 4.060 13.218 -6.675 1.00 0.00 C ATOM 754 O CYS A 49 4.955 12.940 -7.448 1.00 0.00 O ATOM 755 CB CYS A 49 4.958 14.748 -4.891 1.00 0.00 C ATOM 756 SG CYS A 49 4.871 13.287 -3.826 1.00 0.00 S ATOM 0 H CYS A 49 2.533 14.460 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 49 4.154 15.329 -6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.968 14.864 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.736 15.645 -4.313 1.00 0.00 H new ATOM 0 HG CYS A 49 3.653 13.133 -3.399 1.00 0.00 H new ATOM 762 N GLY A 50 3.147 12.344 -6.354 1.00 0.00 N ATOM 763 CA GLY A 50 3.193 10.977 -6.937 1.00 0.00 C ATOM 764 C GLY A 50 4.040 10.068 -6.046 1.00 0.00 C ATOM 765 O GLY A 50 4.786 9.238 -6.527 1.00 0.00 O ATOM 0 H GLY A 50 2.372 12.518 -5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.184 10.576 -7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.614 11.013 -7.942 1.00 0.00 H new ATOM 769 N HIS A 51 3.925 10.201 -4.750 1.00 0.00 N ATOM 770 CA HIS A 51 4.718 9.323 -3.849 1.00 0.00 C ATOM 771 C HIS A 51 3.960 8.018 -3.642 1.00 0.00 C ATOM 772 O HIS A 51 2.748 8.006 -3.584 1.00 0.00 O ATOM 773 CB HIS A 51 4.840 10.094 -2.534 1.00 0.00 C ATOM 774 CG HIS A 51 5.734 9.339 -1.590 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.770 8.534 -2.039 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.764 9.260 -0.220 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.374 8.011 -0.957 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.800 8.421 0.178 1.00 0.00 N ATOM 0 H HIS A 51 3.320 10.876 -4.282 1.00 0.00 H new ATOM 0 HA HIS A 51 5.701 9.077 -4.252 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.247 11.088 -2.720 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.855 10.231 -2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.086 9.771 0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.220 7.341 -1.000 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.065 8.172 1.131 1.00 0.00 H new ATOM 786 N THR A 52 4.645 6.918 -3.545 1.00 0.00 N ATOM 787 CA THR A 52 3.924 5.631 -3.357 1.00 0.00 C ATOM 788 C THR A 52 4.666 4.732 -2.367 1.00 0.00 C ATOM 789 O THR A 52 5.776 4.301 -2.612 1.00 0.00 O ATOM 790 CB THR A 52 3.898 4.988 -4.745 1.00 0.00 C ATOM 791 OG1 THR A 52 3.420 5.932 -5.693 1.00 0.00 O ATOM 792 CG2 THR A 52 2.976 3.768 -4.725 1.00 0.00 C ATOM 0 H THR A 52 5.662 6.852 -3.587 1.00 0.00 H new ATOM 0 HA THR A 52 2.923 5.781 -2.951 1.00 0.00 H new ATOM 0 HB THR A 52 4.905 4.675 -5.021 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.033 5.968 -6.457 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.957 3.310 -5.714 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.345 3.045 -3.997 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.968 4.078 -4.450 1.00 0.00 H new ATOM 800 N TRP A 53 4.050 4.429 -1.259 1.00 0.00 N ATOM 801 CA TRP A 53 4.704 3.539 -0.262 1.00 0.00 C ATOM 802 C TRP A 53 3.796 2.336 0.006 1.00 0.00 C ATOM 803 O TRP A 53 3.022 1.942 -0.844 1.00 0.00 O ATOM 804 CB TRP A 53 4.904 4.395 0.994 1.00 0.00 C ATOM 805 CG TRP A 53 3.621 5.058 1.388 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.865 4.705 2.451 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.940 6.184 0.757 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.764 5.538 2.514 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.762 6.464 1.490 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.222 6.981 -0.368 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.896 7.494 1.120 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.352 8.019 -0.742 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.192 8.272 0.001 1.00 0.00 C ATOM 0 H TRP A 53 3.120 4.760 -1.001 1.00 0.00 H new ATOM 0 HA TRP A 53 5.661 3.146 -0.606 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.264 3.771 1.812 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.668 5.150 0.809 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.085 3.902 3.139 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.040 5.476 3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.114 6.793 -0.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.003 7.687 1.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.579 8.625 -1.607 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.526 9.070 -0.293 1.00 0.00 H new ATOM 824 N ARG A 54 3.879 1.737 1.160 1.00 0.00 N ATOM 825 CA ARG A 54 3.010 0.554 1.425 1.00 0.00 C ATOM 826 C ARG A 54 2.269 0.697 2.756 1.00 0.00 C ATOM 827 O ARG A 54 2.621 1.500 3.598 1.00 0.00 O ATOM 828 CB ARG A 54 3.967 -0.637 1.470 1.00 0.00 C ATOM 829 CG ARG A 54 4.682 -0.770 0.124 1.00 0.00 C ATOM 830 CD ARG A 54 6.153 -0.384 0.288 1.00 0.00 C ATOM 831 NE ARG A 54 6.914 -1.545 -0.251 1.00 0.00 N ATOM 832 CZ ARG A 54 8.207 -1.465 -0.398 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.716 -0.612 -1.245 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.992 -2.238 0.301 1.00 0.00 N ATOM 0 H ARG A 54 4.500 2.008 1.922 1.00 0.00 H new ATOM 0 HA ARG A 54 2.242 0.440 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.696 -0.501 2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.416 -1.551 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.602 -1.793 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.207 -0.128 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.385 0.530 -0.259 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.400 -0.201 1.334 1.00 0.00 H new ATOM 0 HE ARG A 54 6.424 -2.403 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.102 -0.008 -1.792 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.728 -0.549 -1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.594 -2.905 0.962 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.004 -2.175 0.186 1.00 0.00 H new