USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=15 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 60:sc= -0.0468 USER MOD Set 1.2: A 21 CYS SG : rot -53:sc= -1.26! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.17! C(o=-7.2!,f=-9.9!) USER MOD Set 1.4: A 46 CYS SG : rot 172:sc= -2.27 USER MOD Set 1.5: A 47 THR OG1 : rot 67:sc= 0.749 USER MOD Set 1.6: A 48 LYS NZ :NH3+ -178:sc= 0.00729 (180deg=0) USER MOD Set 1.7: A 49 CYS SG : rot -57:sc= -0.175 USER MOD Single : A 13 THR OG1 : rot -38:sc= 0.256 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+ -142:sc= -0.141 (180deg=-1.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.683 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0878 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 167:sc=-0.00521 (180deg=-0.154) USER MOD Single : A 51 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.14) USER MOD Single : A 52 THR OG1 : rot -99:sc= -6.4! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.547 6.924 -3.933 1.00 0.00 N ATOM 188 CA THR A 13 -8.448 7.495 -3.103 1.00 0.00 C ATOM 189 C THR A 13 -8.783 7.389 -1.613 1.00 0.00 C ATOM 190 O THR A 13 -9.913 7.151 -1.234 1.00 0.00 O ATOM 191 CB THR A 13 -8.357 8.964 -3.520 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.614 9.591 -3.307 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.983 9.057 -4.999 1.00 0.00 C ATOM 0 HA THR A 13 -7.509 6.963 -3.254 1.00 0.00 H new ATOM 0 HB THR A 13 -7.593 9.464 -2.925 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.334 8.965 -3.532 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.919 10.105 -5.293 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.019 8.575 -5.162 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.744 8.558 -5.599 1.00 0.00 H new ATOM 201 N THR A 14 -7.807 7.579 -0.770 1.00 0.00 N ATOM 202 CA THR A 14 -8.053 7.507 0.699 1.00 0.00 C ATOM 203 C THR A 14 -7.355 8.678 1.389 1.00 0.00 C ATOM 204 O THR A 14 -6.434 9.263 0.855 1.00 0.00 O ATOM 205 CB THR A 14 -7.439 6.180 1.147 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.785 5.935 2.504 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.918 6.250 1.010 1.00 0.00 C ATOM 0 H THR A 14 -6.844 7.782 -1.036 1.00 0.00 H new ATOM 0 HA THR A 14 -9.113 7.562 0.948 1.00 0.00 H new ATOM 0 HB THR A 14 -7.821 5.372 0.523 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.394 5.084 2.793 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.480 5.304 1.329 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.655 6.439 -0.031 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.533 7.057 1.634 1.00 0.00 H new ATOM 215 N LYS A 15 -7.782 9.031 2.567 1.00 0.00 N ATOM 216 CA LYS A 15 -7.130 10.170 3.270 1.00 0.00 C ATOM 217 C LYS A 15 -5.881 9.690 4.011 1.00 0.00 C ATOM 218 O LYS A 15 -5.953 8.918 4.946 1.00 0.00 O ATOM 219 CB LYS A 15 -8.177 10.691 4.255 1.00 0.00 C ATOM 220 CG LYS A 15 -9.480 10.979 3.510 1.00 0.00 C ATOM 221 CD LYS A 15 -10.053 12.318 3.978 1.00 0.00 C ATOM 222 CE LYS A 15 -11.576 12.214 4.082 1.00 0.00 C ATOM 223 NZ LYS A 15 -12.095 13.333 3.247 1.00 0.00 N ATOM 0 H LYS A 15 -8.548 8.585 3.071 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.807 10.948 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.350 9.956 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.815 11.597 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.298 11.005 2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.199 10.180 3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.630 12.588 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.779 13.107 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.932 11.251 3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.908 12.306 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.135 13.328 3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.745 14.238 3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.768 13.215 2.267 1.00 0.00 H new ATOM 237 N ILE A 16 -4.739 10.152 3.595 1.00 0.00 N ATOM 238 CA ILE A 16 -3.470 9.745 4.255 1.00 0.00 C ATOM 239 C ILE A 16 -2.455 10.875 4.102 1.00 0.00 C ATOM 240 O ILE A 16 -2.791 11.951 3.659 1.00 0.00 O ATOM 241 CB ILE A 16 -3.020 8.489 3.503 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.956 7.754 4.321 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.439 8.877 2.142 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.171 6.246 4.198 1.00 0.00 C ATOM 0 H ILE A 16 -4.629 10.802 2.817 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.579 9.545 5.321 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.880 7.836 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.961 8.020 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.013 8.056 5.367 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.121 7.979 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.199 9.394 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.582 9.535 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.413 5.722 4.780 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.161 5.988 4.574 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.092 5.951 3.152 1.00 0.00 H new ATOM 256 N THR A 17 -1.224 10.661 4.458 1.00 0.00 N ATOM 257 CA THR A 17 -0.238 11.763 4.309 1.00 0.00 C ATOM 258 C THR A 17 0.931 11.340 3.424 1.00 0.00 C ATOM 259 O THR A 17 1.072 10.189 3.062 1.00 0.00 O ATOM 260 CB THR A 17 0.238 12.089 5.718 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.586 11.427 6.669 1.00 0.00 O ATOM 262 CG2 THR A 17 0.149 13.599 5.917 1.00 0.00 C ATOM 0 H THR A 17 -0.861 9.787 4.839 1.00 0.00 H new ATOM 0 HA THR A 17 -0.687 12.632 3.828 1.00 0.00 H new ATOM 0 HB THR A 17 1.266 11.754 5.854 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.275 11.638 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.486 13.854 6.922 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.781 14.100 5.184 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.884 13.923 5.788 1.00 0.00 H new ATOM 270 N CYS A 18 1.757 12.278 3.059 1.00 0.00 N ATOM 271 CA CYS A 18 2.910 11.958 2.175 1.00 0.00 C ATOM 272 C CYS A 18 4.226 12.475 2.775 1.00 0.00 C ATOM 273 O CYS A 18 4.441 13.668 2.844 1.00 0.00 O ATOM 274 CB CYS A 18 2.598 12.708 0.889 1.00 0.00 C ATOM 275 SG CYS A 18 3.902 12.403 -0.326 1.00 0.00 S ATOM 0 H CYS A 18 1.683 13.257 3.336 1.00 0.00 H new ATOM 0 HA CYS A 18 3.037 10.885 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.635 12.385 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.518 13.776 1.090 1.00 0.00 H new ATOM 0 HG CYS A 18 3.974 11.129 -0.575 1.00 0.00 H new ATOM 280 N PRO A 19 5.080 11.562 3.174 1.00 0.00 N ATOM 281 CA PRO A 19 6.391 11.947 3.748 1.00 0.00 C ATOM 282 C PRO A 19 7.268 12.608 2.675 1.00 0.00 C ATOM 283 O PRO A 19 8.351 13.083 2.951 1.00 0.00 O ATOM 284 CB PRO A 19 6.981 10.599 4.174 1.00 0.00 C ATOM 285 CG PRO A 19 5.978 9.484 3.817 1.00 0.00 C ATOM 286 CD PRO A 19 4.784 10.113 3.088 1.00 0.00 C ATOM 0 HA PRO A 19 6.318 12.664 4.565 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.932 10.427 3.670 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.183 10.597 5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.455 8.735 3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.643 8.973 4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.716 9.774 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.838 9.863 3.569 1.00 0.00 H new ATOM 294 N LYS A 20 6.811 12.628 1.449 1.00 0.00 N ATOM 295 CA LYS A 20 7.620 13.242 0.357 1.00 0.00 C ATOM 296 C LYS A 20 7.312 14.736 0.224 1.00 0.00 C ATOM 297 O LYS A 20 8.159 15.576 0.458 1.00 0.00 O ATOM 298 CB LYS A 20 7.196 12.496 -0.909 1.00 0.00 C ATOM 299 CG LYS A 20 8.329 12.542 -1.935 1.00 0.00 C ATOM 300 CD LYS A 20 9.414 11.538 -1.541 1.00 0.00 C ATOM 301 CE LYS A 20 10.773 12.241 -1.516 1.00 0.00 C ATOM 302 NZ LYS A 20 10.915 12.853 -2.867 1.00 0.00 N ATOM 0 H LYS A 20 5.912 12.245 1.158 1.00 0.00 H new ATOM 0 HA LYS A 20 8.690 13.162 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.951 11.461 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.296 12.948 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.945 12.308 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.749 13.547 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.194 11.114 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.434 10.710 -2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.811 12.999 -0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.579 11.535 -1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.903 12.774 -3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.296 12.357 -3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.645 13.856 -2.824 1.00 0.00 H new ATOM 316 N CYS A 21 6.111 15.078 -0.161 1.00 0.00 N ATOM 317 CA CYS A 21 5.769 16.522 -0.315 1.00 0.00 C ATOM 318 C CYS A 21 4.882 16.997 0.843 1.00 0.00 C ATOM 319 O CYS A 21 4.661 18.178 1.021 1.00 0.00 O ATOM 320 CB CYS A 21 5.036 16.623 -1.658 1.00 0.00 C ATOM 321 SG CYS A 21 3.377 15.916 -1.516 1.00 0.00 S ATOM 0 H CYS A 21 5.357 14.425 -0.374 1.00 0.00 H new ATOM 0 HA CYS A 21 6.655 17.157 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.970 17.666 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.599 16.097 -2.429 1.00 0.00 H new ATOM 0 HG CYS A 21 3.458 14.715 -1.026 1.00 0.00 H new ATOM 326 N GLY A 22 4.391 16.092 1.647 1.00 0.00 N ATOM 327 CA GLY A 22 3.543 16.503 2.804 1.00 0.00 C ATOM 328 C GLY A 22 2.068 16.571 2.396 1.00 0.00 C ATOM 329 O GLY A 22 1.249 17.131 3.098 1.00 0.00 O ATOM 0 H GLY A 22 4.540 15.087 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.667 15.794 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.869 17.476 3.173 1.00 0.00 H new ATOM 333 N ASN A 23 1.718 16.005 1.276 1.00 0.00 N ATOM 334 CA ASN A 23 0.290 16.041 0.841 1.00 0.00 C ATOM 335 C ASN A 23 -0.602 15.449 1.936 1.00 0.00 C ATOM 336 O ASN A 23 -0.124 14.951 2.935 1.00 0.00 O ATOM 337 CB ASN A 23 0.234 15.179 -0.421 1.00 0.00 C ATOM 338 CG ASN A 23 -1.180 15.214 -1.004 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.847 16.228 -0.952 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.669 14.140 -1.561 1.00 0.00 N ATOM 0 H ASN A 23 2.354 15.520 0.643 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.061 17.056 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.950 15.546 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.516 14.153 -0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.611 14.152 -1.952 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.109 13.288 -1.605 1.00 0.00 H new ATOM 347 N ASP A 24 -1.892 15.502 1.760 1.00 0.00 N ATOM 348 CA ASP A 24 -2.804 14.940 2.798 1.00 0.00 C ATOM 349 C ASP A 24 -3.680 13.836 2.202 1.00 0.00 C ATOM 350 O ASP A 24 -4.641 13.399 2.807 1.00 0.00 O ATOM 351 CB ASP A 24 -3.661 16.119 3.252 1.00 0.00 C ATOM 352 CG ASP A 24 -3.422 16.378 4.741 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.343 15.414 5.485 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.323 17.536 5.113 1.00 0.00 O ATOM 0 H ASP A 24 -2.354 15.908 0.947 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.255 14.491 3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.412 17.008 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.715 15.907 3.073 1.00 0.00 H new ATOM 359 N THR A 25 -3.355 13.364 1.029 1.00 0.00 N ATOM 360 CA THR A 25 -4.181 12.280 0.424 1.00 0.00 C ATOM 361 C THR A 25 -3.354 11.440 -0.548 1.00 0.00 C ATOM 362 O THR A 25 -2.289 11.831 -0.983 1.00 0.00 O ATOM 363 CB THR A 25 -5.302 12.991 -0.329 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.857 14.008 0.493 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.387 11.979 -0.703 1.00 0.00 C ATOM 0 H THR A 25 -2.563 13.678 0.469 1.00 0.00 H new ATOM 0 HA THR A 25 -4.562 11.602 1.188 1.00 0.00 H new ATOM 0 HB THR A 25 -4.901 13.442 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.576 14.465 0.008 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.188 12.486 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.958 11.204 -1.338 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.789 11.525 0.203 1.00 0.00 H new ATOM 373 N ALA A 26 -3.848 10.284 -0.890 1.00 0.00 N ATOM 374 CA ALA A 26 -3.109 9.396 -1.838 1.00 0.00 C ATOM 375 C ALA A 26 -4.047 8.334 -2.422 1.00 0.00 C ATOM 376 O ALA A 26 -5.012 7.939 -1.799 1.00 0.00 O ATOM 377 CB ALA A 26 -2.028 8.733 -0.983 1.00 0.00 C ATOM 0 H ALA A 26 -4.736 9.911 -0.554 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.694 9.948 -2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.435 8.061 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.380 9.499 -0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.497 8.166 -0.179 1.00 0.00 H new ATOM 383 N TYR A 27 -3.753 7.834 -3.596 1.00 0.00 N ATOM 384 CA TYR A 27 -4.614 6.764 -4.175 1.00 0.00 C ATOM 385 C TYR A 27 -4.233 5.452 -3.496 1.00 0.00 C ATOM 386 O TYR A 27 -3.113 5.289 -3.056 1.00 0.00 O ATOM 387 CB TYR A 27 -4.279 6.721 -5.667 1.00 0.00 C ATOM 388 CG TYR A 27 -4.238 8.123 -6.225 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.423 8.764 -6.603 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.012 8.780 -6.368 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.379 10.063 -7.125 1.00 0.00 C ATOM 392 CE2 TYR A 27 -2.967 10.076 -6.889 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.151 10.719 -7.269 1.00 0.00 C ATOM 394 OH TYR A 27 -4.107 11.998 -7.784 1.00 0.00 O ATOM 0 H TYR A 27 -2.961 8.119 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.680 6.937 -4.031 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.317 6.232 -5.819 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.025 6.130 -6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.371 8.258 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.098 8.285 -6.075 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.293 10.559 -7.417 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.019 10.581 -6.998 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.936 12.470 -7.559 1.00 0.00 H new ATOM 404 N TRP A 28 -5.136 4.525 -3.364 1.00 0.00 N ATOM 405 CA TRP A 28 -4.752 3.270 -2.663 1.00 0.00 C ATOM 406 C TRP A 28 -5.326 2.021 -3.324 1.00 0.00 C ATOM 407 O TRP A 28 -6.408 2.018 -3.875 1.00 0.00 O ATOM 408 CB TRP A 28 -5.343 3.406 -1.266 1.00 0.00 C ATOM 409 CG TRP A 28 -6.834 3.339 -1.360 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.650 4.397 -1.572 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.695 2.169 -1.263 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.960 3.950 -1.605 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.038 2.584 -1.419 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.442 0.802 -1.054 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.094 1.673 -1.370 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.502 -0.118 -1.004 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.825 0.317 -1.162 1.00 0.00 C ATOM 0 H TRP A 28 -6.098 4.576 -3.700 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.669 3.149 -2.677 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.970 2.611 -0.620 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.036 4.351 -0.818 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.332 5.422 -1.695 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.768 4.555 -1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.426 0.457 -0.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.112 2.013 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.297 -1.166 -0.843 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.636 -0.395 -1.123 1.00 0.00 H new ATOM 428 N TRP A 29 -4.601 0.950 -3.212 1.00 0.00 N ATOM 429 CA TRP A 29 -5.058 -0.352 -3.758 1.00 0.00 C ATOM 430 C TRP A 29 -4.311 -1.460 -3.015 1.00 0.00 C ATOM 431 O TRP A 29 -3.400 -1.193 -2.258 1.00 0.00 O ATOM 432 CB TRP A 29 -4.702 -0.340 -5.243 1.00 0.00 C ATOM 433 CG TRP A 29 -3.228 -0.194 -5.409 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.371 -1.209 -5.661 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.426 1.017 -5.343 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.090 -0.694 -5.762 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.072 0.675 -5.572 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.740 2.366 -5.111 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.066 1.640 -5.570 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.730 3.340 -5.107 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.397 2.979 -5.336 1.00 0.00 C ATOM 0 H TRP A 29 -3.690 0.921 -2.754 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.128 -0.519 -3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.040 -1.263 -5.715 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.216 0.481 -5.743 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.641 -2.249 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.261 -1.256 -5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.765 2.656 -4.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.961 1.356 -5.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.983 4.374 -4.926 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.375 3.734 -5.332 1.00 0.00 H new ATOM 452 N GLU A 30 -4.681 -2.689 -3.201 1.00 0.00 N ATOM 453 CA GLU A 30 -3.971 -3.776 -2.472 1.00 0.00 C ATOM 454 C GLU A 30 -3.242 -4.690 -3.459 1.00 0.00 C ATOM 455 O GLU A 30 -3.600 -4.780 -4.616 1.00 0.00 O ATOM 456 CB GLU A 30 -5.070 -4.545 -1.737 1.00 0.00 C ATOM 457 CG GLU A 30 -5.957 -5.268 -2.752 1.00 0.00 C ATOM 458 CD GLU A 30 -7.046 -6.047 -2.011 1.00 0.00 C ATOM 459 OE1 GLU A 30 -8.038 -5.438 -1.644 1.00 0.00 O ATOM 460 OE2 GLU A 30 -6.869 -7.239 -1.823 1.00 0.00 O ATOM 0 H GLU A 30 -5.435 -2.990 -3.818 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.218 -3.388 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.626 -5.265 -1.049 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.670 -3.859 -1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.409 -4.548 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.357 -5.947 -3.358 1.00 0.00 H new ATOM 622 N ILE A 42 -1.027 -2.797 1.128 1.00 0.00 N ATOM 623 CA ILE A 42 -1.711 -1.769 0.291 1.00 0.00 C ATOM 624 C ILE A 42 -0.743 -0.628 -0.038 1.00 0.00 C ATOM 625 O ILE A 42 -0.081 -0.094 0.828 1.00 0.00 O ATOM 626 CB ILE A 42 -2.875 -1.268 1.156 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.063 -2.221 1.007 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.299 0.140 0.717 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.625 -3.643 1.366 1.00 0.00 C ATOM 0 HA ILE A 42 -2.058 -2.169 -0.662 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.552 -1.233 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.879 -1.906 1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.440 -2.192 -0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.126 0.482 1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.457 0.824 0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.616 0.116 -0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.471 -4.322 1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.823 -3.956 0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.269 -3.665 2.396 1.00 0.00 H new ATOM 641 N PHE A 43 -0.664 -0.242 -1.279 1.00 0.00 N ATOM 642 CA PHE A 43 0.249 0.874 -1.650 1.00 0.00 C ATOM 643 C PHE A 43 -0.546 2.179 -1.713 1.00 0.00 C ATOM 644 O PHE A 43 -1.653 2.219 -2.217 1.00 0.00 O ATOM 645 CB PHE A 43 0.807 0.505 -3.023 1.00 0.00 C ATOM 646 CG PHE A 43 1.918 -0.505 -2.860 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.644 -1.765 -2.315 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.222 -0.181 -3.254 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.673 -2.702 -2.165 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.251 -1.118 -3.104 1.00 0.00 C ATOM 651 CZ PHE A 43 3.977 -2.378 -2.560 1.00 0.00 C ATOM 0 H PHE A 43 -1.191 -0.649 -2.052 1.00 0.00 H new ATOM 0 HA PHE A 43 1.052 1.018 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.016 0.094 -3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.182 1.396 -3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.638 -2.014 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.434 0.791 -3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.461 -3.674 -1.745 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.257 -0.869 -3.408 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.771 -3.101 -2.445 1.00 0.00 H new ATOM 661 N TYR A 44 0.000 3.239 -1.186 1.00 0.00 N ATOM 662 CA TYR A 44 -0.730 4.539 -1.195 1.00 0.00 C ATOM 663 C TYR A 44 -0.004 5.574 -2.051 1.00 0.00 C ATOM 664 O TYR A 44 1.018 6.092 -1.655 1.00 0.00 O ATOM 665 CB TYR A 44 -0.700 5.006 0.252 1.00 0.00 C ATOM 666 CG TYR A 44 -1.649 4.203 1.099 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.931 3.892 0.635 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.245 3.794 2.372 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.808 3.167 1.452 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.120 3.076 3.189 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.403 2.761 2.730 1.00 0.00 C ATOM 672 OH TYR A 44 -4.270 2.051 3.534 1.00 0.00 O ATOM 0 H TYR A 44 0.921 3.262 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.735 4.424 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.312 4.914 0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.967 6.062 0.302 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.244 4.209 -0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.253 4.034 2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.798 2.921 1.096 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.807 2.764 4.174 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.832 1.847 4.387 1.00 0.00 H new ATOM 682 N LYS A 45 -0.528 5.908 -3.195 1.00 0.00 N ATOM 683 CA LYS A 45 0.141 6.940 -4.040 1.00 0.00 C ATOM 684 C LYS A 45 -0.415 8.333 -3.731 1.00 0.00 C ATOM 685 O LYS A 45 -1.525 8.668 -4.094 1.00 0.00 O ATOM 686 CB LYS A 45 -0.151 6.549 -5.491 1.00 0.00 C ATOM 687 CG LYS A 45 1.144 6.139 -6.190 1.00 0.00 C ATOM 688 CD LYS A 45 1.014 6.399 -7.691 1.00 0.00 C ATOM 689 CE LYS A 45 2.354 6.890 -8.244 1.00 0.00 C ATOM 690 NZ LYS A 45 2.088 8.272 -8.734 1.00 0.00 N ATOM 0 H LYS A 45 -1.386 5.515 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 45 1.213 6.980 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.865 5.726 -5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.609 7.386 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.984 6.702 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.350 5.084 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.710 5.486 -8.204 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.238 7.142 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.124 6.887 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.707 6.247 -9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.990 8.753 -8.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.529 8.228 -9.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.558 8.800 -8.012 1.00 0.00 H new ATOM 704 N CYS A 46 0.358 9.150 -3.065 1.00 0.00 N ATOM 705 CA CYS A 46 -0.103 10.526 -2.727 1.00 0.00 C ATOM 706 C CYS A 46 -0.671 11.209 -3.976 1.00 0.00 C ATOM 707 O CYS A 46 -0.154 11.069 -5.066 1.00 0.00 O ATOM 708 CB CYS A 46 1.165 11.228 -2.210 1.00 0.00 C ATOM 709 SG CYS A 46 1.162 13.000 -2.609 1.00 0.00 S ATOM 0 H CYS A 46 1.297 8.920 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.903 10.549 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.238 11.098 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.045 10.758 -2.648 1.00 0.00 H new ATOM 0 HG CYS A 46 2.159 13.581 -2.010 1.00 0.00 H new ATOM 715 N THR A 47 -1.738 11.941 -3.817 1.00 0.00 N ATOM 716 CA THR A 47 -2.356 12.634 -4.985 1.00 0.00 C ATOM 717 C THR A 47 -1.762 14.034 -5.149 1.00 0.00 C ATOM 718 O THR A 47 -2.475 15.010 -5.272 1.00 0.00 O ATOM 719 CB THR A 47 -3.844 12.723 -4.647 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.040 13.708 -3.642 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.337 11.367 -4.138 1.00 0.00 C ATOM 0 H THR A 47 -2.211 12.091 -2.926 1.00 0.00 H new ATOM 0 HA THR A 47 -2.178 12.103 -5.920 1.00 0.00 H new ATOM 0 HB THR A 47 -4.404 12.997 -5.541 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.829 14.593 -4.006 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.398 11.433 -3.898 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.186 10.612 -4.909 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.779 11.089 -3.244 1.00 0.00 H new ATOM 729 N LYS A 48 -0.461 14.144 -5.154 1.00 0.00 N ATOM 730 CA LYS A 48 0.169 15.486 -5.314 1.00 0.00 C ATOM 731 C LYS A 48 1.512 15.363 -6.038 1.00 0.00 C ATOM 732 O LYS A 48 1.645 15.740 -7.185 1.00 0.00 O ATOM 733 CB LYS A 48 0.366 16.002 -3.888 1.00 0.00 C ATOM 734 CG LYS A 48 0.724 17.488 -3.930 1.00 0.00 C ATOM 735 CD LYS A 48 -0.362 18.293 -3.215 1.00 0.00 C ATOM 736 CE LYS A 48 0.224 18.942 -1.958 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.957 19.385 -1.167 1.00 0.00 N ATOM 0 H LYS A 48 0.191 13.366 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.445 16.162 -5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.544 15.852 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.157 15.440 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.689 17.654 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.818 17.822 -4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.759 19.059 -3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.194 17.642 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.833 18.234 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.867 19.784 -2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.635 19.870 -0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.532 20.037 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.530 18.557 -0.905 1.00 0.00 H new ATOM 751 N CYS A 49 2.511 14.839 -5.380 1.00 0.00 N ATOM 752 CA CYS A 49 3.843 14.696 -6.037 1.00 0.00 C ATOM 753 C CYS A 49 3.934 13.345 -6.749 1.00 0.00 C ATOM 754 O CYS A 49 4.791 13.128 -7.583 1.00 0.00 O ATOM 755 CB CYS A 49 4.860 14.771 -4.898 1.00 0.00 C ATOM 756 SG CYS A 49 4.731 13.284 -3.877 1.00 0.00 S ATOM 0 H CYS A 49 2.463 14.504 -4.418 1.00 0.00 H new ATOM 0 HA CYS A 49 4.018 15.466 -6.788 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.868 14.862 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.678 15.658 -4.292 1.00 0.00 H new ATOM 0 HG CYS A 49 3.516 13.168 -3.431 1.00 0.00 H new ATOM 762 N GLY A 50 3.054 12.439 -6.428 1.00 0.00 N ATOM 763 CA GLY A 50 3.084 11.106 -7.089 1.00 0.00 C ATOM 764 C GLY A 50 4.039 10.175 -6.338 1.00 0.00 C ATOM 765 O GLY A 50 4.918 9.573 -6.921 1.00 0.00 O ATOM 0 H GLY A 50 2.315 12.564 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.082 10.676 -7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.404 11.211 -8.125 1.00 0.00 H new ATOM 769 N HIS A 51 3.867 10.036 -5.050 1.00 0.00 N ATOM 770 CA HIS A 51 4.759 9.129 -4.279 1.00 0.00 C ATOM 771 C HIS A 51 3.922 7.997 -3.696 1.00 0.00 C ATOM 772 O HIS A 51 2.778 8.191 -3.343 1.00 0.00 O ATOM 773 CB HIS A 51 5.349 9.992 -3.163 1.00 0.00 C ATOM 774 CG HIS A 51 6.229 9.141 -2.288 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.238 8.347 -2.808 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.260 8.946 -0.928 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.829 7.715 -1.777 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.271 8.044 -0.610 1.00 0.00 N ATOM 0 H HIS A 51 3.149 10.511 -4.502 1.00 0.00 H new ATOM 0 HA HIS A 51 5.545 8.685 -4.891 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.925 10.813 -3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.550 10.437 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.601 9.420 -0.215 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.654 7.026 -1.881 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.530 7.706 0.317 1.00 0.00 H new ATOM 786 N THR A 52 4.459 6.815 -3.592 1.00 0.00 N ATOM 787 CA THR A 52 3.637 5.715 -3.030 1.00 0.00 C ATOM 788 C THR A 52 4.455 4.819 -2.096 1.00 0.00 C ATOM 789 O THR A 52 5.590 4.477 -2.368 1.00 0.00 O ATOM 790 CB THR A 52 3.096 4.944 -4.246 1.00 0.00 C ATOM 791 OG1 THR A 52 1.719 4.670 -4.035 1.00 0.00 O ATOM 792 CG2 THR A 52 3.844 3.622 -4.450 1.00 0.00 C ATOM 0 H THR A 52 5.410 6.568 -3.865 1.00 0.00 H new ATOM 0 HA THR A 52 2.824 6.096 -2.412 1.00 0.00 H new ATOM 0 HB THR A 52 3.240 5.556 -5.136 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.614 3.750 -3.713 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.436 3.103 -5.317 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.903 3.824 -4.613 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.726 2.997 -3.565 1.00 0.00 H new ATOM 800 N TRP A 53 3.862 4.425 -1.006 1.00 0.00 N ATOM 801 CA TRP A 53 4.563 3.533 -0.043 1.00 0.00 C ATOM 802 C TRP A 53 3.689 2.299 0.210 1.00 0.00 C ATOM 803 O TRP A 53 2.958 1.871 -0.662 1.00 0.00 O ATOM 804 CB TRP A 53 4.745 4.377 1.226 1.00 0.00 C ATOM 805 CG TRP A 53 3.461 5.061 1.569 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.631 4.690 2.569 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.848 6.227 0.939 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.545 5.545 2.591 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.633 6.509 1.605 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.220 7.056 -0.135 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.817 7.572 1.220 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.398 8.129 -0.524 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.199 8.382 0.155 1.00 0.00 C ATOM 0 H TRP A 53 2.913 4.685 -0.738 1.00 0.00 H new ATOM 0 HA TRP A 53 5.527 3.173 -0.403 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.062 3.742 2.054 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.531 5.116 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.790 3.860 3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.773 5.473 3.254 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.142 6.867 -0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.106 7.766 1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.692 8.760 -1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.571 9.206 -0.148 1.00 0.00 H new ATOM 824 N ARG A 54 3.744 1.714 1.374 1.00 0.00 N ATOM 825 CA ARG A 54 2.899 0.510 1.623 1.00 0.00 C ATOM 826 C ARG A 54 2.152 0.631 2.953 1.00 0.00 C ATOM 827 O ARG A 54 2.527 1.391 3.824 1.00 0.00 O ATOM 828 CB ARG A 54 3.880 -0.663 1.659 1.00 0.00 C ATOM 829 CG ARG A 54 4.250 -1.061 0.228 1.00 0.00 C ATOM 830 CD ARG A 54 5.707 -0.686 -0.047 1.00 0.00 C ATOM 831 NE ARG A 54 6.507 -1.805 0.527 1.00 0.00 N ATOM 832 CZ ARG A 54 6.513 -2.971 -0.060 1.00 0.00 C ATOM 833 NH1 ARG A 54 7.059 -3.107 -1.237 1.00 0.00 N ATOM 834 NH2 ARG A 54 5.972 -4.001 0.532 1.00 0.00 N ATOM 0 H ARG A 54 4.329 2.011 2.155 1.00 0.00 H new ATOM 0 HA ARG A 54 2.137 0.384 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.776 -0.385 2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.432 -1.510 2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.107 -2.133 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.594 -0.557 -0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.892 -0.576 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.965 0.264 0.420 1.00 0.00 H new ATOM 0 HE ARG A 54 7.050 -1.660 1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.482 -2.302 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.063 -4.018 -1.695 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.545 -3.894 1.452 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.976 -4.913 0.074 1.00 0.00 H new