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 23 ASN : amide:sc= -4.32! C(o=-3.5!,f=-8.4!) USER MOD Set 1.2: A 47 THR OG1 : rot 63:sc= 0.781 USER MOD Set 2.1: A 18 CYS SG : rot 60:sc= 0.484 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -0.924 USER MOD Set 2.3: A 46 CYS SG : rot 169:sc= -2.02 USER MOD Set 2.4: A 49 CYS SG : rot -58:sc= -0.267 USER MOD Single : A 13 THR OG1 : rot -33:sc= 0.613 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= -0.469 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0702 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0134 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= -0.353 X(o=-0.35,f=-0.11) USER MOD Single : A 52 THR OG1 : rot -109:sc= -4.17! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.496 6.910 -3.698 1.00 0.00 N ATOM 188 CA THR A 13 -8.336 7.350 -2.875 1.00 0.00 C ATOM 189 C THR A 13 -8.669 7.267 -1.385 1.00 0.00 C ATOM 190 O THR A 13 -9.815 7.159 -0.997 1.00 0.00 O ATOM 191 CB THR A 13 -8.096 8.806 -3.277 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.339 9.486 -3.354 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.401 8.854 -4.636 1.00 0.00 C ATOM 0 HA THR A 13 -7.460 6.722 -3.041 1.00 0.00 H new ATOM 0 HB THR A 13 -7.464 9.289 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.034 8.864 -3.655 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.231 9.892 -4.921 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.445 8.333 -4.575 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.030 8.371 -5.384 1.00 0.00 H new ATOM 201 N THR A 14 -7.671 7.331 -0.550 1.00 0.00 N ATOM 202 CA THR A 14 -7.917 7.275 0.917 1.00 0.00 C ATOM 203 C THR A 14 -7.243 8.472 1.587 1.00 0.00 C ATOM 204 O THR A 14 -6.297 9.030 1.068 1.00 0.00 O ATOM 205 CB THR A 14 -7.275 5.969 1.389 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.528 5.783 2.778 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.765 6.027 1.148 1.00 0.00 C ATOM 0 H THR A 14 -6.692 7.420 -0.821 1.00 0.00 H new ATOM 0 HA THR A 14 -8.978 7.309 1.164 1.00 0.00 H new ATOM 0 HB THR A 14 -7.702 5.135 0.831 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.117 4.945 3.076 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.307 5.097 1.484 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.571 6.163 0.084 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.340 6.862 1.704 1.00 0.00 H new ATOM 215 N LYS A 15 -7.715 8.875 2.731 1.00 0.00 N ATOM 216 CA LYS A 15 -7.084 10.037 3.412 1.00 0.00 C ATOM 217 C LYS A 15 -5.813 9.587 4.129 1.00 0.00 C ATOM 218 O LYS A 15 -5.849 8.823 5.073 1.00 0.00 O ATOM 219 CB LYS A 15 -8.126 10.534 4.416 1.00 0.00 C ATOM 220 CG LYS A 15 -9.471 10.716 3.710 1.00 0.00 C ATOM 221 CD LYS A 15 -9.846 12.199 3.695 1.00 0.00 C ATOM 222 CE LYS A 15 -10.784 12.502 4.866 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.508 13.921 5.221 1.00 0.00 N ATOM 0 H LYS A 15 -8.504 8.454 3.221 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.798 10.823 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.227 9.821 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.803 11.478 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.412 10.335 2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.243 10.141 4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.948 12.813 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.331 12.453 2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.827 12.361 4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.590 11.839 5.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.114 14.204 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.509 14.023 5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.708 14.529 4.401 1.00 0.00 H new ATOM 237 N ILE A 16 -4.689 10.059 3.678 1.00 0.00 N ATOM 238 CA ILE A 16 -3.399 9.676 4.309 1.00 0.00 C ATOM 239 C ILE A 16 -2.391 10.798 4.072 1.00 0.00 C ATOM 240 O ILE A 16 -2.704 11.781 3.438 1.00 0.00 O ATOM 241 CB ILE A 16 -2.982 8.384 3.597 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.956 7.637 4.448 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.368 8.711 2.233 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.132 6.130 4.251 1.00 0.00 C ATOM 0 H ILE A 16 -4.607 10.701 2.890 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.465 9.522 5.386 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.863 7.759 3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.947 7.936 4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.083 7.895 5.500 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.075 7.787 1.735 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.101 9.237 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.491 9.343 2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.401 5.596 4.858 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.137 5.838 4.554 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.983 5.881 3.200 1.00 0.00 H new ATOM 256 N THR A 17 -1.193 10.683 4.565 1.00 0.00 N ATOM 257 CA THR A 17 -0.221 11.785 4.333 1.00 0.00 C ATOM 258 C THR A 17 0.941 11.325 3.457 1.00 0.00 C ATOM 259 O THR A 17 1.107 10.153 3.180 1.00 0.00 O ATOM 260 CB THR A 17 0.273 12.198 5.713 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.600 11.681 6.708 1.00 0.00 O ATOM 262 CG2 THR A 17 0.296 13.722 5.784 1.00 0.00 C ATOM 0 H THR A 17 -0.848 9.891 5.108 1.00 0.00 H new ATOM 0 HA THR A 17 -0.688 12.617 3.806 1.00 0.00 H new ATOM 0 HB THR A 17 1.274 11.804 5.886 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.279 11.947 7.595 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.648 14.035 6.767 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.966 14.112 5.018 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.709 14.109 5.618 1.00 0.00 H new ATOM 270 N CYS A 18 1.733 12.256 3.004 1.00 0.00 N ATOM 271 CA CYS A 18 2.879 11.909 2.121 1.00 0.00 C ATOM 272 C CYS A 18 4.200 12.449 2.693 1.00 0.00 C ATOM 273 O CYS A 18 4.396 13.647 2.752 1.00 0.00 O ATOM 274 CB CYS A 18 2.547 12.614 0.814 1.00 0.00 C ATOM 275 SG CYS A 18 3.898 12.390 -0.367 1.00 0.00 S ATOM 0 H CYS A 18 1.634 13.250 3.210 1.00 0.00 H new ATOM 0 HA CYS A 18 3.012 10.833 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.621 12.215 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.383 13.676 0.995 1.00 0.00 H new ATOM 0 HG CYS A 18 4.070 11.122 -0.594 1.00 0.00 H new ATOM 280 N PRO A 19 5.074 11.553 3.088 1.00 0.00 N ATOM 281 CA PRO A 19 6.387 11.960 3.645 1.00 0.00 C ATOM 282 C PRO A 19 7.262 12.608 2.561 1.00 0.00 C ATOM 283 O PRO A 19 8.358 13.058 2.828 1.00 0.00 O ATOM 284 CB PRO A 19 6.990 10.624 4.091 1.00 0.00 C ATOM 285 CG PRO A 19 5.995 9.495 3.757 1.00 0.00 C ATOM 286 CD PRO A 19 4.798 10.100 3.014 1.00 0.00 C ATOM 0 HA PRO A 19 6.308 12.695 4.446 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.940 10.451 3.586 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.196 10.641 5.161 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.477 8.736 3.142 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.663 9.001 4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.741 9.750 1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.852 9.842 3.491 1.00 0.00 H new ATOM 294 N LYS A 20 6.796 12.649 1.340 1.00 0.00 N ATOM 295 CA LYS A 20 7.617 13.254 0.251 1.00 0.00 C ATOM 296 C LYS A 20 7.296 14.744 0.090 1.00 0.00 C ATOM 297 O LYS A 20 8.119 15.596 0.363 1.00 0.00 O ATOM 298 CB LYS A 20 7.226 12.484 -1.010 1.00 0.00 C ATOM 299 CG LYS A 20 8.478 11.873 -1.645 1.00 0.00 C ATOM 300 CD LYS A 20 9.496 12.978 -1.934 1.00 0.00 C ATOM 301 CE LYS A 20 10.848 12.597 -1.326 1.00 0.00 C ATOM 302 NZ LYS A 20 11.386 13.868 -0.762 1.00 0.00 N ATOM 0 H LYS A 20 5.886 12.291 1.051 1.00 0.00 H new ATOM 0 HA LYS A 20 8.684 13.188 0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.511 11.699 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.735 13.151 -1.718 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.912 11.130 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.215 11.356 -2.568 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.597 13.122 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.151 13.924 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.733 11.838 -0.552 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.518 12.184 -2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.313 13.689 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.490 14.569 -1.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.730 14.234 -0.042 1.00 0.00 H new ATOM 316 N CYS A 21 6.114 15.067 -0.360 1.00 0.00 N ATOM 317 CA CYS A 21 5.763 16.507 -0.545 1.00 0.00 C ATOM 318 C CYS A 21 4.931 17.019 0.636 1.00 0.00 C ATOM 319 O CYS A 21 4.853 18.207 0.879 1.00 0.00 O ATOM 320 CB CYS A 21 4.965 16.563 -1.851 1.00 0.00 C ATOM 321 SG CYS A 21 3.311 15.878 -1.592 1.00 0.00 S ATOM 0 H CYS A 21 5.380 14.403 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 21 6.649 17.141 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.891 17.594 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.483 16.001 -2.628 1.00 0.00 H new ATOM 0 HG CYS A 21 3.410 14.686 -1.083 1.00 0.00 H new ATOM 326 N GLY A 22 4.322 16.138 1.383 1.00 0.00 N ATOM 327 CA GLY A 22 3.516 16.588 2.555 1.00 0.00 C ATOM 328 C GLY A 22 2.031 16.655 2.186 1.00 0.00 C ATOM 329 O GLY A 22 1.250 17.313 2.844 1.00 0.00 O ATOM 0 H GLY A 22 4.347 15.129 1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.660 15.901 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.860 17.568 2.886 1.00 0.00 H new ATOM 333 N ASN A 23 1.634 15.980 1.145 1.00 0.00 N ATOM 334 CA ASN A 23 0.197 16.007 0.747 1.00 0.00 C ATOM 335 C ASN A 23 -0.669 15.428 1.871 1.00 0.00 C ATOM 336 O ASN A 23 -0.166 14.932 2.859 1.00 0.00 O ATOM 337 CB ASN A 23 0.114 15.131 -0.504 1.00 0.00 C ATOM 338 CG ASN A 23 -1.330 15.095 -1.007 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.008 14.096 -0.872 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.833 16.150 -1.585 1.00 0.00 N ATOM 0 H ASN A 23 2.239 15.412 0.553 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.162 17.018 0.557 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.771 15.524 -1.280 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.457 14.121 -0.277 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.795 16.136 -1.923 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.264 16.989 -1.699 1.00 0.00 H new ATOM 347 N ASP A 24 -1.964 15.493 1.735 1.00 0.00 N ATOM 348 CA ASP A 24 -2.850 14.949 2.803 1.00 0.00 C ATOM 349 C ASP A 24 -3.699 13.794 2.264 1.00 0.00 C ATOM 350 O ASP A 24 -4.596 13.308 2.928 1.00 0.00 O ATOM 351 CB ASP A 24 -3.740 16.123 3.214 1.00 0.00 C ATOM 352 CG ASP A 24 -4.699 16.462 2.070 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.220 16.862 1.021 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.894 16.317 2.263 1.00 0.00 O ATOM 0 H ASP A 24 -2.447 15.898 0.933 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.281 14.551 3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.303 15.869 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.126 16.990 3.457 1.00 0.00 H new ATOM 359 N THR A 25 -3.423 13.337 1.074 1.00 0.00 N ATOM 360 CA THR A 25 -4.226 12.206 0.524 1.00 0.00 C ATOM 361 C THR A 25 -3.403 11.379 -0.466 1.00 0.00 C ATOM 362 O THR A 25 -2.352 11.787 -0.916 1.00 0.00 O ATOM 363 CB THR A 25 -5.405 12.856 -0.195 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.951 13.885 0.618 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.472 11.799 -0.476 1.00 0.00 C ATOM 0 H THR A 25 -2.686 13.691 0.464 1.00 0.00 H new ATOM 0 HA THR A 25 -4.546 11.527 1.315 1.00 0.00 H new ATOM 0 HB THR A 25 -5.065 13.287 -1.137 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.707 14.302 0.154 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.315 12.261 -0.990 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.050 11.014 -1.104 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.813 11.367 0.465 1.00 0.00 H new ATOM 373 N ALA A 26 -3.883 10.214 -0.806 1.00 0.00 N ATOM 374 CA ALA A 26 -3.138 9.346 -1.769 1.00 0.00 C ATOM 375 C ALA A 26 -4.066 8.276 -2.362 1.00 0.00 C ATOM 376 O ALA A 26 -5.036 7.879 -1.747 1.00 0.00 O ATOM 377 CB ALA A 26 -2.045 8.688 -0.926 1.00 0.00 C ATOM 0 H ALA A 26 -4.759 9.823 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.736 9.913 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.446 8.030 -1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.405 9.458 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.503 8.107 -0.126 1.00 0.00 H new ATOM 383 N TYR A 27 -3.759 7.779 -3.535 1.00 0.00 N ATOM 384 CA TYR A 27 -4.612 6.708 -4.131 1.00 0.00 C ATOM 385 C TYR A 27 -4.240 5.384 -3.463 1.00 0.00 C ATOM 386 O TYR A 27 -3.098 5.170 -3.110 1.00 0.00 O ATOM 387 CB TYR A 27 -4.257 6.665 -5.622 1.00 0.00 C ATOM 388 CG TYR A 27 -4.250 8.062 -6.199 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.442 8.645 -6.641 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.048 8.769 -6.296 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.431 9.938 -7.178 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.034 10.060 -6.832 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.227 10.647 -7.273 1.00 0.00 C ATOM 394 OH TYR A 27 -4.216 11.922 -7.803 1.00 0.00 O ATOM 0 H TYR A 27 -2.961 8.067 -4.101 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.678 6.888 -3.992 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.279 6.203 -5.757 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.978 6.047 -6.157 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.370 8.098 -6.568 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.128 8.317 -5.956 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.351 10.389 -7.519 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.104 10.604 -6.906 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.301 12.272 -7.795 1.00 0.00 H new ATOM 404 N TRP A 28 -5.175 4.498 -3.258 1.00 0.00 N ATOM 405 CA TRP A 28 -4.805 3.224 -2.583 1.00 0.00 C ATOM 406 C TRP A 28 -5.359 1.995 -3.303 1.00 0.00 C ATOM 407 O TRP A 28 -6.436 2.004 -3.865 1.00 0.00 O ATOM 408 CB TRP A 28 -5.414 3.312 -1.182 1.00 0.00 C ATOM 409 CG TRP A 28 -6.891 3.077 -1.258 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.838 4.041 -1.204 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.604 1.813 -1.405 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.085 3.451 -1.303 1.00 0.00 N ATOM 413 CE2 TRP A 28 -8.993 2.078 -1.429 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.184 0.473 -1.517 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -9.932 1.055 -1.561 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.127 -0.560 -1.649 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.498 -0.269 -1.671 1.00 0.00 C ATOM 0 H TRP A 28 -6.156 4.596 -3.521 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.721 3.107 -2.573 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.952 2.573 -0.527 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.214 4.292 -0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.651 5.100 -1.100 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.965 3.966 -1.285 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.130 0.238 -1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -10.987 1.284 -1.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.794 -1.584 -1.734 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.218 -1.067 -1.773 1.00 0.00 H new ATOM 428 N TRP A 29 -4.623 0.928 -3.235 1.00 0.00 N ATOM 429 CA TRP A 29 -5.055 -0.357 -3.843 1.00 0.00 C ATOM 430 C TRP A 29 -4.247 -1.469 -3.177 1.00 0.00 C ATOM 431 O TRP A 29 -3.291 -1.202 -2.479 1.00 0.00 O ATOM 432 CB TRP A 29 -4.736 -0.252 -5.332 1.00 0.00 C ATOM 433 CG TRP A 29 -3.266 -0.114 -5.522 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.429 -1.121 -5.849 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.448 1.082 -5.404 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.143 -0.617 -5.949 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.106 0.739 -5.682 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.741 2.419 -5.087 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.087 1.692 -5.649 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.721 3.380 -5.051 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.395 3.019 -5.332 1.00 0.00 C ATOM 0 H TRP A 29 -3.715 0.891 -2.771 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.116 -0.569 -3.709 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.098 -1.137 -5.855 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.250 0.606 -5.764 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.715 -2.150 -6.007 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.325 -1.177 -6.190 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.759 2.708 -4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.932 1.407 -5.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.958 4.405 -4.805 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.386 3.764 -5.304 1.00 0.00 H new ATOM 452 N GLU A 30 -4.610 -2.701 -3.360 1.00 0.00 N ATOM 453 CA GLU A 30 -3.834 -3.781 -2.693 1.00 0.00 C ATOM 454 C GLU A 30 -2.780 -4.349 -3.653 1.00 0.00 C ATOM 455 O GLU A 30 -2.898 -4.234 -4.857 1.00 0.00 O ATOM 456 CB GLU A 30 -4.885 -4.831 -2.284 1.00 0.00 C ATOM 457 CG GLU A 30 -4.869 -6.035 -3.236 1.00 0.00 C ATOM 458 CD GLU A 30 -5.105 -5.562 -4.672 1.00 0.00 C ATOM 459 OE1 GLU A 30 -6.052 -4.823 -4.884 1.00 0.00 O ATOM 460 OE2 GLU A 30 -4.336 -5.949 -5.536 1.00 0.00 O ATOM 0 H GLU A 30 -5.397 -3.008 -3.932 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.278 -3.431 -1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.690 -5.167 -1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.876 -4.377 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.912 -6.553 -3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.640 -6.749 -2.947 1.00 0.00 H new ATOM 622 N ILE A 42 -1.336 -2.991 0.761 1.00 0.00 N ATOM 623 CA ILE A 42 -2.015 -1.811 0.153 1.00 0.00 C ATOM 624 C ILE A 42 -1.000 -0.696 -0.116 1.00 0.00 C ATOM 625 O ILE A 42 -0.345 -0.213 0.785 1.00 0.00 O ATOM 626 CB ILE A 42 -3.034 -1.346 1.190 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.200 -2.336 1.261 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.561 0.036 0.792 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.947 -2.347 -0.072 1.00 0.00 C ATOM 0 HA ILE A 42 -2.485 -2.063 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.555 -1.292 2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.828 -3.335 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.879 -2.057 2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.290 0.374 1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.733 0.743 0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -4.036 -0.024 -0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.776 -3.052 -0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.332 -1.349 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.266 -2.647 -0.868 1.00 0.00 H new ATOM 641 N PHE A 43 -0.874 -0.274 -1.344 1.00 0.00 N ATOM 642 CA PHE A 43 0.090 0.820 -1.655 1.00 0.00 C ATOM 643 C PHE A 43 -0.651 2.156 -1.694 1.00 0.00 C ATOM 644 O PHE A 43 -1.760 2.248 -2.185 1.00 0.00 O ATOM 645 CB PHE A 43 0.668 0.476 -3.025 1.00 0.00 C ATOM 646 CG PHE A 43 1.718 -0.596 -2.867 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.355 -1.868 -2.409 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.055 -0.319 -3.178 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.327 -2.864 -2.262 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.028 -1.314 -3.032 1.00 0.00 C ATOM 651 CZ PHE A 43 3.664 -2.587 -2.573 1.00 0.00 C ATOM 0 H PHE A 43 -1.394 -0.637 -2.143 1.00 0.00 H new ATOM 0 HA PHE A 43 0.878 0.909 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.123 0.131 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.104 1.364 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.324 -2.081 -2.169 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.335 0.663 -3.531 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.046 -3.845 -1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.059 -1.101 -3.273 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.415 -3.355 -2.459 1.00 0.00 H new ATOM 661 N TYR A 44 -0.062 3.187 -1.157 1.00 0.00 N ATOM 662 CA TYR A 44 -0.752 4.510 -1.140 1.00 0.00 C ATOM 663 C TYR A 44 -0.014 5.545 -1.988 1.00 0.00 C ATOM 664 O TYR A 44 1.018 6.042 -1.597 1.00 0.00 O ATOM 665 CB TYR A 44 -0.697 4.951 0.312 1.00 0.00 C ATOM 666 CG TYR A 44 -1.581 4.085 1.167 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.868 3.742 0.741 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.116 3.654 2.411 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.688 2.960 1.565 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.933 2.879 3.237 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.222 2.532 2.815 1.00 0.00 C ATOM 672 OH TYR A 44 -4.032 1.767 3.629 1.00 0.00 O ATOM 0 H TYR A 44 0.864 3.173 -0.730 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.762 4.426 -1.541 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.330 4.899 0.674 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.012 5.991 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.229 4.079 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.121 3.921 2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.680 2.687 1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.571 2.548 4.199 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.555 1.555 4.458 1.00 0.00 H new ATOM 682 N LYS A 45 -0.551 5.906 -3.121 1.00 0.00 N ATOM 683 CA LYS A 45 0.119 6.946 -3.961 1.00 0.00 C ATOM 684 C LYS A 45 -0.449 8.335 -3.655 1.00 0.00 C ATOM 685 O LYS A 45 -1.561 8.658 -4.016 1.00 0.00 O ATOM 686 CB LYS A 45 -0.166 6.563 -5.415 1.00 0.00 C ATOM 687 CG LYS A 45 1.130 6.159 -6.114 1.00 0.00 C ATOM 688 CD LYS A 45 0.934 6.229 -7.629 1.00 0.00 C ATOM 689 CE LYS A 45 2.222 5.796 -8.331 1.00 0.00 C ATOM 690 NZ LYS A 45 1.912 4.461 -8.915 1.00 0.00 N ATOM 0 H LYS A 45 -1.419 5.530 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 45 1.190 6.987 -3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.879 5.739 -5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.624 7.403 -5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.941 6.821 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.415 5.149 -5.820 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.109 5.583 -7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.669 7.244 -7.926 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.509 6.508 -9.105 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.053 5.736 -7.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.749 4.098 -9.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.649 3.802 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.121 4.550 -9.585 1.00 0.00 H new ATOM 704 N CYS A 46 0.311 9.165 -2.997 1.00 0.00 N ATOM 705 CA CYS A 46 -0.180 10.537 -2.679 1.00 0.00 C ATOM 706 C CYS A 46 -0.738 11.191 -3.950 1.00 0.00 C ATOM 707 O CYS A 46 -0.356 10.854 -5.053 1.00 0.00 O ATOM 708 CB CYS A 46 1.072 11.258 -2.145 1.00 0.00 C ATOM 709 SG CYS A 46 1.142 12.987 -2.696 1.00 0.00 S ATOM 0 H CYS A 46 1.252 8.953 -2.665 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.993 10.564 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.074 11.223 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.965 10.733 -2.482 1.00 0.00 H new ATOM 0 HG CYS A 46 2.068 13.616 -2.035 1.00 0.00 H new ATOM 715 N THR A 47 -1.645 12.118 -3.802 1.00 0.00 N ATOM 716 CA THR A 47 -2.232 12.789 -4.999 1.00 0.00 C ATOM 717 C THR A 47 -1.647 14.194 -5.170 1.00 0.00 C ATOM 718 O THR A 47 -2.366 15.166 -5.282 1.00 0.00 O ATOM 719 CB THR A 47 -3.734 12.866 -4.716 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.977 13.861 -3.732 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.231 11.511 -4.209 1.00 0.00 C ATOM 0 H THR A 47 -2.006 12.440 -2.904 1.00 0.00 H new ATOM 0 HA THR A 47 -2.015 12.245 -5.918 1.00 0.00 H new ATOM 0 HB THR A 47 -4.264 13.123 -5.633 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.710 14.737 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.301 11.568 -4.008 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.044 10.749 -4.965 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.703 11.250 -3.292 1.00 0.00 H new ATOM 729 N LYS A 48 -0.348 14.308 -5.198 1.00 0.00 N ATOM 730 CA LYS A 48 0.281 15.650 -5.369 1.00 0.00 C ATOM 731 C LYS A 48 1.631 15.507 -6.075 1.00 0.00 C ATOM 732 O LYS A 48 1.823 15.990 -7.173 1.00 0.00 O ATOM 733 CB LYS A 48 0.469 16.187 -3.950 1.00 0.00 C ATOM 734 CG LYS A 48 1.048 17.602 -4.012 1.00 0.00 C ATOM 735 CD LYS A 48 -0.058 18.619 -3.724 1.00 0.00 C ATOM 736 CE LYS A 48 -0.070 19.686 -4.822 1.00 0.00 C ATOM 737 NZ LYS A 48 -1.512 19.928 -5.106 1.00 0.00 N ATOM 0 H LYS A 48 0.306 13.530 -5.110 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.328 16.320 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.486 16.196 -3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.137 15.534 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.853 17.709 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.480 17.787 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.025 18.118 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.105 19.084 -2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.426 20.599 -4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.456 19.342 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.603 20.649 -5.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.956 19.043 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.985 20.261 -4.242 1.00 0.00 H new ATOM 751 N CYS A 49 2.565 14.840 -5.455 1.00 0.00 N ATOM 752 CA CYS A 49 3.900 14.660 -6.094 1.00 0.00 C ATOM 753 C CYS A 49 3.962 13.301 -6.788 1.00 0.00 C ATOM 754 O CYS A 49 4.800 13.059 -7.633 1.00 0.00 O ATOM 755 CB CYS A 49 4.903 14.723 -4.942 1.00 0.00 C ATOM 756 SG CYS A 49 4.735 13.243 -3.915 1.00 0.00 S ATOM 0 H CYS A 49 2.462 14.412 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 49 4.107 15.417 -6.851 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.918 14.794 -5.333 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.729 15.616 -4.342 1.00 0.00 H new ATOM 0 HG CYS A 49 3.515 13.157 -3.473 1.00 0.00 H new ATOM 762 N GLY A 50 3.078 12.411 -6.435 1.00 0.00 N ATOM 763 CA GLY A 50 3.080 11.066 -7.070 1.00 0.00 C ATOM 764 C GLY A 50 4.049 10.148 -6.325 1.00 0.00 C ATOM 765 O GLY A 50 4.976 9.614 -6.900 1.00 0.00 O ATOM 0 H GLY A 50 2.353 12.558 -5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.076 10.643 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.373 11.147 -8.117 1.00 0.00 H new ATOM 769 N HIS A 51 3.838 9.946 -5.051 1.00 0.00 N ATOM 770 CA HIS A 51 4.744 9.049 -4.284 1.00 0.00 C ATOM 771 C HIS A 51 3.916 7.934 -3.657 1.00 0.00 C ATOM 772 O HIS A 51 2.803 8.153 -3.227 1.00 0.00 O ATOM 773 CB HIS A 51 5.365 9.933 -3.201 1.00 0.00 C ATOM 774 CG HIS A 51 6.306 9.110 -2.363 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.209 8.222 -2.925 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.497 9.029 -1.005 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.896 7.650 -1.920 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.502 8.107 -0.728 1.00 0.00 N ATOM 0 H HIS A 51 3.079 10.363 -4.512 1.00 0.00 H new ATOM 0 HA HIS A 51 5.512 8.587 -4.905 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.901 10.765 -3.658 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.583 10.363 -2.574 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.950 9.595 -0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.671 6.911 -2.060 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.861 7.838 0.188 1.00 0.00 H new ATOM 786 N THR A 52 4.427 6.736 -3.604 1.00 0.00 N ATOM 787 CA THR A 52 3.615 5.651 -3.001 1.00 0.00 C ATOM 788 C THR A 52 4.447 4.782 -2.060 1.00 0.00 C ATOM 789 O THR A 52 5.574 4.427 -2.342 1.00 0.00 O ATOM 790 CB THR A 52 3.056 4.852 -4.189 1.00 0.00 C ATOM 791 OG1 THR A 52 1.718 4.482 -3.898 1.00 0.00 O ATOM 792 CG2 THR A 52 3.879 3.587 -4.449 1.00 0.00 C ATOM 0 H THR A 52 5.350 6.467 -3.944 1.00 0.00 H new ATOM 0 HA THR A 52 2.811 6.045 -2.379 1.00 0.00 H new ATOM 0 HB THR A 52 3.103 5.477 -5.081 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.674 3.517 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.456 3.046 -5.295 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.910 3.863 -4.673 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.858 2.951 -3.564 1.00 0.00 H new ATOM 800 N TRP A 53 3.878 4.432 -0.941 1.00 0.00 N ATOM 801 CA TRP A 53 4.600 3.578 0.038 1.00 0.00 C ATOM 802 C TRP A 53 3.750 2.341 0.346 1.00 0.00 C ATOM 803 O TRP A 53 2.950 1.916 -0.465 1.00 0.00 O ATOM 804 CB TRP A 53 4.778 4.461 1.276 1.00 0.00 C ATOM 805 CG TRP A 53 3.477 5.113 1.616 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.646 4.710 2.603 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.845 6.271 0.995 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.543 5.544 2.626 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.619 6.521 1.654 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.211 7.121 -0.067 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.786 7.573 1.273 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.371 8.181 -0.451 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.163 8.404 0.220 1.00 0.00 C ATOM 0 H TRP A 53 2.935 4.704 -0.662 1.00 0.00 H new ATOM 0 HA TRP A 53 5.562 3.220 -0.327 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.126 3.861 2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.539 5.219 1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.816 3.874 3.265 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.767 5.449 3.282 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.142 6.958 -0.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.146 7.742 1.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.659 8.826 -1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.523 9.221 -0.079 1.00 0.00 H new ATOM 824 N ARG A 54 3.908 1.751 1.500 1.00 0.00 N ATOM 825 CA ARG A 54 3.097 0.539 1.819 1.00 0.00 C ATOM 826 C ARG A 54 2.392 0.695 3.166 1.00 0.00 C ATOM 827 O ARG A 54 2.814 1.449 4.020 1.00 0.00 O ATOM 828 CB ARG A 54 4.106 -0.609 1.875 1.00 0.00 C ATOM 829 CG ARG A 54 5.329 -0.174 2.687 1.00 0.00 C ATOM 830 CD ARG A 54 6.312 -1.342 2.795 1.00 0.00 C ATOM 831 NE ARG A 54 7.654 -0.736 2.582 1.00 0.00 N ATOM 832 CZ ARG A 54 8.717 -1.318 3.068 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.896 -1.375 4.359 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.599 -1.844 2.263 1.00 0.00 N ATOM 0 H ARG A 54 4.556 2.051 2.229 1.00 0.00 H new ATOM 0 HA ARG A 54 2.316 0.367 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.648 -1.488 2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.408 -0.892 0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.812 0.678 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.022 0.150 3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.247 -1.824 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.101 -2.106 2.047 1.00 0.00 H new ATOM 0 HE ARG A 54 7.744 0.134 2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.206 -0.965 4.988 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.726 -1.830 4.739 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.458 -1.801 1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.429 -2.299 2.643 1.00 0.00 H new