USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=14 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 43:sc= -0.197 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 139:sc= -0.169 (180deg=-1.32!) USER MOD Set 1.3: A 21 CYS SG : rot -55:sc= -1.53! USER MOD Set 1.4: A 23 ASN : amide:sc= -2.83! K(o=-9.8!,f=-12) USER MOD Set 1.5: A 46 CYS SG : rot 165:sc= -2.72! USER MOD Set 1.6: A 47 THR OG1 : rot 69:sc= 0.662 USER MOD Set 1.7: A 49 CYS SG : rot -57:sc= -1.35 USER MOD Set 1.8: A 51 HIS : no HD1:sc= -1.67 X(o=-9.8,f=-10) USER MOD Set 2.1: A 45 LYS NZ :NH3+ 171:sc= 1.02 (180deg=-0.367) USER MOD Set 2.2: A 52 THR OG1 : rot 82:sc= -3.28! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 25 THR OG1 : rot 94:sc= 0.172 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 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.556 7.170 -3.868 1.00 0.00 N ATOM 188 CA THR A 13 -8.403 7.610 -3.032 1.00 0.00 C ATOM 189 C THR A 13 -8.752 7.517 -1.546 1.00 0.00 C ATOM 190 O THR A 13 -9.902 7.411 -1.170 1.00 0.00 O ATOM 191 CB THR A 13 -8.157 9.065 -3.428 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.170 9.885 -2.862 1.00 0.00 O ATOM 193 CG2 THR A 13 -8.183 9.194 -4.950 1.00 0.00 C ATOM 0 HA THR A 13 -7.523 6.986 -3.191 1.00 0.00 H new ATOM 0 HB THR A 13 -7.182 9.383 -3.057 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.013 10.819 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.007 10.233 -5.230 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.405 8.565 -5.382 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.156 8.876 -5.325 1.00 0.00 H new ATOM 201 N THR A 14 -7.761 7.565 -0.702 1.00 0.00 N ATOM 202 CA THR A 14 -8.018 7.490 0.762 1.00 0.00 C ATOM 203 C THR A 14 -7.317 8.652 1.464 1.00 0.00 C ATOM 204 O THR A 14 -6.353 9.199 0.964 1.00 0.00 O ATOM 205 CB THR A 14 -7.417 6.156 1.204 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.704 5.941 2.578 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.902 6.184 0.994 1.00 0.00 C ATOM 0 H THR A 14 -6.779 7.653 -0.964 1.00 0.00 H new ATOM 0 HA THR A 14 -9.079 7.554 1.005 1.00 0.00 H new ATOM 0 HB THR A 14 -7.848 5.348 0.613 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.321 5.085 2.862 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.473 5.233 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.684 6.348 -0.061 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.468 6.991 1.584 1.00 0.00 H new ATOM 215 N LYS A 15 -7.787 9.037 2.614 1.00 0.00 N ATOM 216 CA LYS A 15 -7.138 10.167 3.331 1.00 0.00 C ATOM 217 C LYS A 15 -5.883 9.679 4.052 1.00 0.00 C ATOM 218 O LYS A 15 -5.934 8.836 4.926 1.00 0.00 O ATOM 219 CB LYS A 15 -8.183 10.658 4.332 1.00 0.00 C ATOM 220 CG LYS A 15 -9.072 11.709 3.667 1.00 0.00 C ATOM 221 CD LYS A 15 -8.662 13.102 4.148 1.00 0.00 C ATOM 222 CE LYS A 15 -9.794 14.093 3.869 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.273 14.973 2.785 1.00 0.00 N ATOM 0 H LYS A 15 -8.589 8.621 3.088 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.825 10.962 2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.789 9.822 4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.692 11.083 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.980 11.645 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.118 11.522 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.440 13.079 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.752 13.421 3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.703 13.578 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.044 14.669 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.993 15.681 2.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.412 15.455 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.050 14.398 1.948 1.00 0.00 H new ATOM 237 N ILE A 16 -4.756 10.210 3.683 1.00 0.00 N ATOM 238 CA ILE A 16 -3.478 9.800 4.321 1.00 0.00 C ATOM 239 C ILE A 16 -2.450 10.907 4.091 1.00 0.00 C ATOM 240 O ILE A 16 -2.748 11.905 3.473 1.00 0.00 O ATOM 241 CB ILE A 16 -3.085 8.500 3.607 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.100 7.712 4.473 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.433 8.818 2.259 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.245 6.216 4.173 1.00 0.00 C ATOM 0 H ILE A 16 -4.664 10.920 2.957 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.549 9.642 5.397 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.983 7.904 3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.080 8.038 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.293 7.903 5.529 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.158 7.889 1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.137 9.370 1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.540 9.422 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.544 5.652 4.789 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.263 5.897 4.397 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.031 6.034 3.120 1.00 0.00 H new ATOM 256 N THR A 17 -1.251 10.764 4.571 1.00 0.00 N ATOM 257 CA THR A 17 -0.263 11.852 4.342 1.00 0.00 C ATOM 258 C THR A 17 0.897 11.368 3.475 1.00 0.00 C ATOM 259 O THR A 17 1.025 10.197 3.179 1.00 0.00 O ATOM 260 CB THR A 17 0.225 12.266 5.724 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.685 11.796 6.710 1.00 0.00 O ATOM 262 CG2 THR A 17 0.303 13.790 5.774 1.00 0.00 C ATOM 0 H THR A 17 -0.915 9.960 5.101 1.00 0.00 H new ATOM 0 HA THR A 17 -0.712 12.690 3.809 1.00 0.00 H new ATOM 0 HB THR A 17 1.208 11.838 5.920 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.370 12.061 7.599 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.651 14.104 6.758 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.998 14.144 5.013 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.685 14.211 5.587 1.00 0.00 H new ATOM 270 N CYS A 18 1.727 12.278 3.047 1.00 0.00 N ATOM 271 CA CYS A 18 2.872 11.900 2.175 1.00 0.00 C ATOM 272 C CYS A 18 4.191 12.457 2.731 1.00 0.00 C ATOM 273 O CYS A 18 4.391 13.656 2.745 1.00 0.00 O ATOM 274 CB CYS A 18 2.539 12.561 0.845 1.00 0.00 C ATOM 275 SG CYS A 18 3.922 12.368 -0.303 1.00 0.00 S ATOM 0 H CYS A 18 1.660 13.272 3.265 1.00 0.00 H new ATOM 0 HA CYS A 18 3.005 10.821 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.639 12.114 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.327 13.619 0.998 1.00 0.00 H new ATOM 0 HG CYS A 18 4.383 11.155 -0.227 1.00 0.00 H new ATOM 280 N PRO A 19 5.059 11.574 3.169 1.00 0.00 N ATOM 281 CA PRO A 19 6.370 11.998 3.720 1.00 0.00 C ATOM 282 C PRO A 19 7.253 12.621 2.630 1.00 0.00 C ATOM 283 O PRO A 19 8.344 13.083 2.898 1.00 0.00 O ATOM 284 CB PRO A 19 6.971 10.676 4.208 1.00 0.00 C ATOM 285 CG PRO A 19 5.979 9.537 3.906 1.00 0.00 C ATOM 286 CD PRO A 19 4.780 10.119 3.147 1.00 0.00 C ATOM 0 HA PRO A 19 6.284 12.756 4.499 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.923 10.488 3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.174 10.726 5.278 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.463 8.762 3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.648 9.068 4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.718 9.733 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.836 9.880 3.636 1.00 0.00 H new ATOM 294 N LYS A 20 6.801 12.629 1.405 1.00 0.00 N ATOM 295 CA LYS A 20 7.631 13.213 0.311 1.00 0.00 C ATOM 296 C LYS A 20 7.342 14.709 0.146 1.00 0.00 C ATOM 297 O LYS A 20 8.196 15.542 0.376 1.00 0.00 O ATOM 298 CB LYS A 20 7.221 12.449 -0.948 1.00 0.00 C ATOM 299 CG LYS A 20 8.445 11.752 -1.546 1.00 0.00 C ATOM 300 CD LYS A 20 9.500 12.798 -1.912 1.00 0.00 C ATOM 301 CE LYS A 20 9.869 12.656 -3.390 1.00 0.00 C ATOM 302 NZ LYS A 20 8.596 12.889 -4.126 1.00 0.00 N ATOM 0 H LYS A 20 5.896 12.258 1.115 1.00 0.00 H new ATOM 0 HA LYS A 20 8.697 13.124 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.453 11.714 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.788 13.134 -1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.857 11.040 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.157 11.185 -2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.117 13.800 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.386 12.669 -1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.631 13.380 -3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.273 11.666 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.783 13.471 -4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.192 11.976 -4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.922 13.383 -3.507 1.00 0.00 H new ATOM 316 N CYS A 21 6.151 15.058 -0.259 1.00 0.00 N ATOM 317 CA CYS A 21 5.827 16.503 -0.444 1.00 0.00 C ATOM 318 C CYS A 21 4.999 17.026 0.735 1.00 0.00 C ATOM 319 O CYS A 21 4.952 18.212 0.992 1.00 0.00 O ATOM 320 CB CYS A 21 5.027 16.572 -1.747 1.00 0.00 C ATOM 321 SG CYS A 21 3.374 15.883 -1.493 1.00 0.00 S ATOM 0 H CYS A 21 5.392 14.410 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 21 6.724 17.120 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.952 17.606 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.544 16.019 -2.531 1.00 0.00 H new ATOM 0 HG CYS A 21 3.475 14.677 -1.018 1.00 0.00 H new ATOM 326 N GLY A 22 4.353 16.152 1.459 1.00 0.00 N ATOM 327 CA GLY A 22 3.540 16.609 2.622 1.00 0.00 C ATOM 328 C GLY A 22 2.064 16.693 2.228 1.00 0.00 C ATOM 329 O GLY A 22 1.286 17.388 2.850 1.00 0.00 O ATOM 0 H GLY A 22 4.353 15.145 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.663 15.918 3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.891 17.584 2.961 1.00 0.00 H new ATOM 333 N ASN A 23 1.669 15.988 1.203 1.00 0.00 N ATOM 334 CA ASN A 23 0.241 16.030 0.780 1.00 0.00 C ATOM 335 C ASN A 23 -0.649 15.475 1.894 1.00 0.00 C ATOM 336 O ASN A 23 -0.170 14.959 2.885 1.00 0.00 O ATOM 337 CB ASN A 23 0.166 15.140 -0.461 1.00 0.00 C ATOM 338 CG ASN A 23 -1.217 15.270 -1.102 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.802 16.335 -1.100 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.769 14.223 -1.654 1.00 0.00 N ATOM 0 H ASN A 23 2.272 15.386 0.642 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.100 17.044 0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.938 15.428 -1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.356 14.102 -0.189 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.691 14.299 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.278 13.329 -1.656 1.00 0.00 H new ATOM 347 N ASP A 24 -1.940 15.578 1.745 1.00 0.00 N ATOM 348 CA ASP A 24 -2.852 15.056 2.802 1.00 0.00 C ATOM 349 C ASP A 24 -3.708 13.914 2.251 1.00 0.00 C ATOM 350 O ASP A 24 -4.650 13.470 2.881 1.00 0.00 O ATOM 351 CB ASP A 24 -3.730 16.245 3.191 1.00 0.00 C ATOM 352 CG ASP A 24 -4.440 16.787 1.948 1.00 0.00 C ATOM 353 OD1 ASP A 24 -5.331 16.112 1.459 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.081 17.866 1.508 1.00 0.00 O ATOM 0 H ASP A 24 -2.403 16.000 0.940 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.305 14.656 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.464 15.940 3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.121 17.027 3.644 1.00 0.00 H new ATOM 359 N THR A 25 -3.388 13.420 1.085 1.00 0.00 N ATOM 360 CA THR A 25 -4.193 12.299 0.520 1.00 0.00 C ATOM 361 C THR A 25 -3.366 11.465 -0.457 1.00 0.00 C ATOM 362 O THR A 25 -2.308 11.863 -0.901 1.00 0.00 O ATOM 363 CB THR A 25 -5.348 12.958 -0.225 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.975 13.916 0.616 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.356 11.887 -0.636 1.00 0.00 C ATOM 0 H THR A 25 -2.613 13.740 0.505 1.00 0.00 H new ATOM 0 HA THR A 25 -4.533 11.628 1.308 1.00 0.00 H new ATOM 0 HB THR A 25 -4.971 13.462 -1.115 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.582 14.799 0.455 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.185 12.353 -1.169 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.869 11.160 -1.286 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.735 11.383 0.253 1.00 0.00 H new ATOM 373 N ALA A 26 -3.858 10.308 -0.796 1.00 0.00 N ATOM 374 CA ALA A 26 -3.127 9.426 -1.754 1.00 0.00 C ATOM 375 C ALA A 26 -4.073 8.364 -2.326 1.00 0.00 C ATOM 376 O ALA A 26 -5.066 8.014 -1.717 1.00 0.00 O ATOM 377 CB ALA A 26 -2.029 8.766 -0.919 1.00 0.00 C ATOM 0 H ALA A 26 -4.740 9.931 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.723 9.981 -2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.443 8.099 -1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.378 9.534 -0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.482 8.194 -0.109 1.00 0.00 H new ATOM 383 N TYR A 27 -3.760 7.821 -3.471 1.00 0.00 N ATOM 384 CA TYR A 27 -4.627 6.755 -4.047 1.00 0.00 C ATOM 385 C TYR A 27 -4.309 5.456 -3.314 1.00 0.00 C ATOM 386 O TYR A 27 -3.264 5.332 -2.709 1.00 0.00 O ATOM 387 CB TYR A 27 -4.227 6.655 -5.520 1.00 0.00 C ATOM 388 CG TYR A 27 -4.316 8.014 -6.170 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.558 8.524 -6.567 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.155 8.762 -6.384 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.635 9.783 -7.175 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.229 10.017 -6.991 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.469 10.531 -7.389 1.00 0.00 C ATOM 394 OH TYR A 27 -4.543 11.771 -7.989 1.00 0.00 O ATOM 0 H TYR A 27 -2.944 8.069 -4.031 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.693 6.959 -3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.212 6.268 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.880 5.952 -6.036 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.456 7.947 -6.404 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.197 8.368 -6.079 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.593 10.178 -7.479 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.329 10.592 -7.154 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.644 12.154 -8.060 1.00 0.00 H new ATOM 404 N TRP A 28 -5.184 4.494 -3.322 1.00 0.00 N ATOM 405 CA TRP A 28 -4.865 3.249 -2.573 1.00 0.00 C ATOM 406 C TRP A 28 -5.411 1.999 -3.256 1.00 0.00 C ATOM 407 O TRP A 28 -6.492 1.986 -3.812 1.00 0.00 O ATOM 408 CB TRP A 28 -5.542 3.424 -1.219 1.00 0.00 C ATOM 409 CG TRP A 28 -7.018 3.533 -1.416 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.694 4.685 -1.620 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.010 2.466 -1.438 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.039 4.395 -1.763 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.283 3.041 -1.659 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.927 1.070 -1.289 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.436 2.257 -1.729 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.084 0.278 -1.359 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.337 0.871 -1.578 1.00 0.00 C ATOM 0 H TRP A 28 -6.084 4.511 -3.801 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.786 3.109 -2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.311 2.578 -0.572 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.163 4.317 -0.723 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.256 5.671 -1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.762 5.096 -1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.967 0.604 -1.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.398 2.718 -1.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -9.009 -0.793 -1.244 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.224 0.257 -1.630 1.00 0.00 H new ATOM 428 N TRP A 29 -4.666 0.935 -3.170 1.00 0.00 N ATOM 429 CA TRP A 29 -5.103 -0.360 -3.753 1.00 0.00 C ATOM 430 C TRP A 29 -4.351 -1.481 -3.035 1.00 0.00 C ATOM 431 O TRP A 29 -3.464 -1.225 -2.247 1.00 0.00 O ATOM 432 CB TRP A 29 -4.742 -0.295 -5.238 1.00 0.00 C ATOM 433 CG TRP A 29 -3.269 -0.128 -5.393 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.399 -1.122 -5.679 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.482 1.087 -5.278 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.123 -0.589 -5.753 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.125 0.771 -5.510 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.816 2.423 -4.997 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.130 1.751 -5.465 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.820 3.410 -4.950 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.481 3.075 -5.183 1.00 0.00 C ATOM 0 H TRP A 29 -3.755 0.909 -2.711 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.170 -0.549 -3.639 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.069 -1.205 -5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.263 0.536 -5.712 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.656 -2.161 -5.826 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.286 -1.133 -5.961 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.846 2.692 -4.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.902 1.488 -5.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.088 4.434 -4.733 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.281 3.839 -5.145 1.00 0.00 H new ATOM 452 N GLU A 30 -4.695 -2.711 -3.272 1.00 0.00 N ATOM 453 CA GLU A 30 -3.985 -3.812 -2.560 1.00 0.00 C ATOM 454 C GLU A 30 -3.236 -4.708 -3.551 1.00 0.00 C ATOM 455 O GLU A 30 -3.723 -5.009 -4.623 1.00 0.00 O ATOM 456 CB GLU A 30 -5.085 -4.601 -1.848 1.00 0.00 C ATOM 457 CG GLU A 30 -6.063 -5.169 -2.878 1.00 0.00 C ATOM 458 CD GLU A 30 -7.497 -4.872 -2.437 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.889 -5.370 -1.394 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.178 -4.152 -3.147 1.00 0.00 O ATOM 0 H GLU A 30 -5.427 -3.004 -3.919 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.239 -3.429 -1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.646 -5.410 -1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.614 -3.955 -1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.874 -4.728 -3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.918 -6.245 -2.979 1.00 0.00 H new ATOM 622 N ILE A 42 -1.092 -2.850 1.016 1.00 0.00 N ATOM 623 CA ILE A 42 -1.774 -1.802 0.200 1.00 0.00 C ATOM 624 C ILE A 42 -0.819 -0.645 -0.098 1.00 0.00 C ATOM 625 O ILE A 42 -0.265 -0.038 0.798 1.00 0.00 O ATOM 626 CB ILE A 42 -2.944 -1.326 1.066 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.092 -2.339 0.948 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.412 0.063 0.598 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.429 -1.674 1.285 1.00 0.00 C ATOM 0 HA ILE A 42 -2.107 -2.186 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.628 -1.252 2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.125 -2.744 -0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.916 -3.178 1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.244 0.395 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.589 0.773 0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.735 0.007 -0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.232 -2.406 1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.398 -1.291 2.305 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.610 -0.851 0.594 1.00 0.00 H new ATOM 641 N PHE A 43 -0.638 -0.320 -1.348 1.00 0.00 N ATOM 642 CA PHE A 43 0.263 0.813 -1.696 1.00 0.00 C ATOM 643 C PHE A 43 -0.551 2.102 -1.786 1.00 0.00 C ATOM 644 O PHE A 43 -1.629 2.131 -2.352 1.00 0.00 O ATOM 645 CB PHE A 43 0.857 0.465 -3.060 1.00 0.00 C ATOM 646 CG PHE A 43 1.979 -0.529 -2.885 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.706 -1.819 -2.417 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.293 -0.160 -3.195 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.748 -2.741 -2.257 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.335 -1.080 -3.035 1.00 0.00 C ATOM 651 CZ PHE A 43 4.062 -2.370 -2.566 1.00 0.00 C ATOM 0 H PHE A 43 -1.074 -0.789 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 43 1.043 0.964 -0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.086 0.048 -3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.229 1.367 -3.547 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.692 -2.104 -2.179 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.503 0.835 -3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.538 -3.737 -1.896 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.349 -0.795 -3.273 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.866 -3.080 -2.442 1.00 0.00 H new ATOM 661 N TYR A 44 -0.046 3.166 -1.233 1.00 0.00 N ATOM 662 CA TYR A 44 -0.790 4.456 -1.285 1.00 0.00 C ATOM 663 C TYR A 44 -0.055 5.451 -2.179 1.00 0.00 C ATOM 664 O TYR A 44 1.083 5.794 -1.928 1.00 0.00 O ATOM 665 CB TYR A 44 -0.789 4.978 0.146 1.00 0.00 C ATOM 666 CG TYR A 44 -1.666 4.129 1.030 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.817 3.511 0.524 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.328 3.981 2.376 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.624 2.744 1.375 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.134 3.221 3.226 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.283 2.600 2.725 1.00 0.00 C ATOM 672 OH TYR A 44 -4.080 1.846 3.562 1.00 0.00 O ATOM 0 H TYR A 44 0.850 3.200 -0.747 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.796 4.324 -1.683 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.229 4.983 0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.141 6.010 0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.081 3.625 -0.517 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.439 4.457 2.762 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.511 2.263 0.989 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.871 3.113 4.268 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.700 1.848 4.465 1.00 0.00 H new ATOM 682 N LYS A 45 -0.692 5.938 -3.206 1.00 0.00 N ATOM 683 CA LYS A 45 -0.006 6.928 -4.079 1.00 0.00 C ATOM 684 C LYS A 45 -0.501 8.339 -3.778 1.00 0.00 C ATOM 685 O LYS A 45 -1.612 8.708 -4.094 1.00 0.00 O ATOM 686 CB LYS A 45 -0.332 6.535 -5.513 1.00 0.00 C ATOM 687 CG LYS A 45 0.933 6.018 -6.189 1.00 0.00 C ATOM 688 CD LYS A 45 0.566 5.393 -7.529 1.00 0.00 C ATOM 689 CE LYS A 45 1.516 5.904 -8.614 1.00 0.00 C ATOM 690 NZ LYS A 45 2.859 5.392 -8.223 1.00 0.00 N ATOM 0 H LYS A 45 -1.646 5.697 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 45 1.071 6.927 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.106 5.767 -5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.726 7.393 -6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.640 6.834 -6.337 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.424 5.282 -5.553 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.625 4.307 -7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.463 5.641 -7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.225 5.537 -9.598 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.508 6.993 -8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.536 5.569 -8.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.179 5.879 -7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.801 4.370 -8.041 1.00 0.00 H new ATOM 704 N CYS A 46 0.331 9.126 -3.170 1.00 0.00 N ATOM 705 CA CYS A 46 -0.059 10.524 -2.832 1.00 0.00 C ATOM 706 C CYS A 46 -0.654 11.215 -4.065 1.00 0.00 C ATOM 707 O CYS A 46 -0.135 11.115 -5.158 1.00 0.00 O ATOM 708 CB CYS A 46 1.256 11.180 -2.391 1.00 0.00 C ATOM 709 SG CYS A 46 1.196 12.977 -2.623 1.00 0.00 S ATOM 0 H CYS A 46 1.275 8.863 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.822 10.587 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.447 10.951 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.084 10.763 -2.964 1.00 0.00 H new ATOM 0 HG CYS A 46 2.167 13.533 -1.961 1.00 0.00 H new ATOM 715 N THR A 47 -1.747 11.910 -3.892 1.00 0.00 N ATOM 716 CA THR A 47 -2.385 12.601 -5.047 1.00 0.00 C ATOM 717 C THR A 47 -1.780 13.996 -5.240 1.00 0.00 C ATOM 718 O THR A 47 -2.483 14.956 -5.486 1.00 0.00 O ATOM 719 CB THR A 47 -3.867 12.707 -4.675 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.042 13.751 -3.728 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.344 11.383 -4.073 1.00 0.00 C ATOM 0 H THR A 47 -2.225 12.028 -2.999 1.00 0.00 H new ATOM 0 HA THR A 47 -2.234 12.061 -5.982 1.00 0.00 H new ATOM 0 HB THR A 47 -4.450 12.925 -5.570 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.881 14.615 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.399 11.462 -3.810 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.211 10.583 -4.802 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.762 11.160 -3.179 1.00 0.00 H new ATOM 729 N LYS A 48 -0.485 14.117 -5.136 1.00 0.00 N ATOM 730 CA LYS A 48 0.153 15.453 -5.322 1.00 0.00 C ATOM 731 C LYS A 48 1.495 15.305 -6.042 1.00 0.00 C ATOM 732 O LYS A 48 1.630 15.657 -7.197 1.00 0.00 O ATOM 733 CB LYS A 48 0.356 16.003 -3.908 1.00 0.00 C ATOM 734 CG LYS A 48 0.961 17.406 -3.986 1.00 0.00 C ATOM 735 CD LYS A 48 -0.148 18.429 -4.231 1.00 0.00 C ATOM 736 CE LYS A 48 0.091 19.127 -5.571 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.768 20.343 -5.527 1.00 0.00 N ATOM 0 H LYS A 48 0.158 13.352 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.459 16.119 -5.930 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.597 16.035 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.013 15.343 -3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.486 17.639 -3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.696 17.452 -4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.119 17.935 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.166 19.162 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.141 19.389 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.180 18.482 -6.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.660 20.877 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.763 20.062 -5.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.482 20.941 -4.725 1.00 0.00 H new ATOM 751 N CYS A 49 2.489 14.788 -5.374 1.00 0.00 N ATOM 752 CA CYS A 49 3.818 14.623 -6.031 1.00 0.00 C ATOM 753 C CYS A 49 3.911 13.252 -6.701 1.00 0.00 C ATOM 754 O CYS A 49 4.679 13.050 -7.621 1.00 0.00 O ATOM 755 CB CYS A 49 4.842 14.741 -4.902 1.00 0.00 C ATOM 756 SG CYS A 49 4.760 13.270 -3.851 1.00 0.00 S ATOM 0 H CYS A 49 2.440 14.473 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 49 3.986 15.368 -6.809 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.844 14.849 -5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.644 15.635 -4.310 1.00 0.00 H new ATOM 0 HG CYS A 49 3.549 13.126 -3.400 1.00 0.00 H new ATOM 762 N GLY A 50 3.132 12.312 -6.252 1.00 0.00 N ATOM 763 CA GLY A 50 3.174 10.958 -6.866 1.00 0.00 C ATOM 764 C GLY A 50 4.044 10.026 -6.020 1.00 0.00 C ATOM 765 O GLY A 50 4.769 9.202 -6.542 1.00 0.00 O ATOM 0 H GLY A 50 2.467 12.422 -5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.165 10.554 -6.945 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.572 11.021 -7.879 1.00 0.00 H new ATOM 769 N HIS A 51 3.971 10.130 -4.719 1.00 0.00 N ATOM 770 CA HIS A 51 4.787 9.225 -3.861 1.00 0.00 C ATOM 771 C HIS A 51 4.004 7.938 -3.622 1.00 0.00 C ATOM 772 O HIS A 51 2.793 7.944 -3.597 1.00 0.00 O ATOM 773 CB HIS A 51 4.994 9.986 -2.550 1.00 0.00 C ATOM 774 CG HIS A 51 5.989 9.251 -1.695 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.958 8.419 -2.236 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.180 9.212 -0.336 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.679 7.918 -1.216 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.246 8.369 -0.036 1.00 0.00 N ATOM 0 H HIS A 51 3.386 10.798 -4.217 1.00 0.00 H new ATOM 0 HA HIS A 51 5.742 8.956 -4.313 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.351 10.995 -2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.046 10.084 -2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.592 9.753 0.390 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.507 7.235 -1.337 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.617 8.144 0.887 1.00 0.00 H new ATOM 786 N THR A 52 4.671 6.832 -3.460 1.00 0.00 N ATOM 787 CA THR A 52 3.924 5.562 -3.240 1.00 0.00 C ATOM 788 C THR A 52 4.635 4.682 -2.208 1.00 0.00 C ATOM 789 O THR A 52 5.768 4.284 -2.395 1.00 0.00 O ATOM 790 CB THR A 52 3.913 4.873 -4.605 1.00 0.00 C ATOM 791 OG1 THR A 52 3.437 5.780 -5.589 1.00 0.00 O ATOM 792 CG2 THR A 52 3.002 3.646 -4.551 1.00 0.00 C ATOM 0 H THR A 52 5.688 6.750 -3.470 1.00 0.00 H new ATOM 0 HA THR A 52 2.920 5.743 -2.856 1.00 0.00 H new ATOM 0 HB THR A 52 4.924 4.559 -4.863 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.169 6.366 -5.875 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.995 3.155 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.372 2.951 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.989 3.956 -4.293 1.00 0.00 H new ATOM 800 N TRP A 53 3.975 4.357 -1.129 1.00 0.00 N ATOM 801 CA TRP A 53 4.615 3.482 -0.105 1.00 0.00 C ATOM 802 C TRP A 53 3.702 2.288 0.190 1.00 0.00 C ATOM 803 O TRP A 53 2.924 1.878 -0.648 1.00 0.00 O ATOM 804 CB TRP A 53 4.813 4.363 1.134 1.00 0.00 C ATOM 805 CG TRP A 53 3.532 5.040 1.502 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.770 4.724 2.573 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.860 6.147 0.832 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.670 5.562 2.602 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.680 6.455 1.550 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.154 6.903 -0.316 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.823 7.477 1.141 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.291 7.933 -0.728 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.128 8.216 0.000 1.00 0.00 C ATOM 0 H TRP A 53 3.025 4.658 -0.913 1.00 0.00 H new ATOM 0 HA TRP A 53 5.569 3.075 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.163 3.755 1.968 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.583 5.109 0.938 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.985 3.945 3.289 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.941 5.524 3.314 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.048 6.691 -0.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.072 7.694 1.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.526 8.509 -1.611 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.468 9.007 -0.323 1.00 0.00 H new ATOM 824 N ARG A 54 3.792 1.710 1.357 1.00 0.00 N ATOM 825 CA ARG A 54 2.924 0.533 1.658 1.00 0.00 C ATOM 826 C ARG A 54 2.180 0.715 2.983 1.00 0.00 C ATOM 827 O ARG A 54 2.545 1.526 3.812 1.00 0.00 O ATOM 828 CB ARG A 54 3.888 -0.650 1.748 1.00 0.00 C ATOM 829 CG ARG A 54 4.310 -1.074 0.341 1.00 0.00 C ATOM 830 CD ARG A 54 5.447 -2.092 0.438 1.00 0.00 C ATOM 831 NE ARG A 54 6.466 -1.449 1.311 1.00 0.00 N ATOM 832 CZ ARG A 54 7.548 -0.941 0.788 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.161 -1.567 -0.178 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.017 0.192 1.232 1.00 0.00 N ATOM 0 H ARG A 54 4.420 1.996 2.108 1.00 0.00 H new ATOM 0 HA ARG A 54 2.158 0.392 0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.765 -0.374 2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.410 -1.484 2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.463 -1.508 -0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.633 -0.205 -0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.099 -3.033 0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.857 -2.320 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 54 6.319 -1.405 2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.795 -2.454 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.007 -1.170 -0.587 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.538 0.681 1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.863 0.589 0.823 1.00 0.00 H new