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 164:sc= -0.775 USER MOD Set 1.2: A 21 CYS SG : rot -58:sc= -1.01 USER MOD Set 1.3: A 23 ASN : amide:sc= -4.46! C(o=-20!,f=-23!) USER MOD Set 1.4: A 46 CYS SG : rot 32:sc= -5.98! USER MOD Set 1.5: A 47 THR OG1 : rot -39:sc= 0.408 USER MOD Set 1.6: A 49 CYS SG : rot -54:sc= -1.29 USER MOD Set 1.7: A 51 HIS : no HD1:sc= -7.07! C(o=-20!,f=-22!) USER MOD Single : A 13 THR OG1 : rot -33:sc= 0.538 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0451 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= -0.199 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 150:sc= -3.44! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.372 6.518 -3.897 1.00 0.00 N ATOM 188 CA THR A 13 -8.396 7.277 -3.067 1.00 0.00 C ATOM 189 C THR A 13 -8.804 7.257 -1.594 1.00 0.00 C ATOM 190 O THR A 13 -9.948 7.033 -1.253 1.00 0.00 O ATOM 191 CB THR A 13 -8.434 8.704 -3.612 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.785 9.112 -3.769 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.721 8.754 -4.962 1.00 0.00 C ATOM 0 HA THR A 13 -7.397 6.844 -3.119 1.00 0.00 H new ATOM 0 HB THR A 13 -7.932 9.375 -2.915 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.334 8.338 -4.015 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.748 9.772 -5.350 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.684 8.441 -4.838 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.221 8.085 -5.662 1.00 0.00 H new ATOM 201 N THR A 14 -7.867 7.495 -0.721 1.00 0.00 N ATOM 202 CA THR A 14 -8.173 7.500 0.736 1.00 0.00 C ATOM 203 C THR A 14 -7.473 8.684 1.403 1.00 0.00 C ATOM 204 O THR A 14 -6.618 9.318 0.818 1.00 0.00 O ATOM 205 CB THR A 14 -7.614 6.179 1.264 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.789 6.121 2.672 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.125 6.085 0.926 1.00 0.00 C ATOM 0 H THR A 14 -6.893 7.688 -0.956 1.00 0.00 H new ATOM 0 HA THR A 14 -9.239 7.596 0.940 1.00 0.00 H new ATOM 0 HB THR A 14 -8.143 5.347 0.800 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.432 5.274 3.011 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.725 5.143 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.994 6.129 -0.155 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.593 6.916 1.390 1.00 0.00 H new ATOM 215 N LYS A 15 -7.824 8.990 2.621 1.00 0.00 N ATOM 216 CA LYS A 15 -7.172 10.136 3.311 1.00 0.00 C ATOM 217 C LYS A 15 -5.903 9.675 4.026 1.00 0.00 C ATOM 218 O LYS A 15 -5.947 8.923 4.981 1.00 0.00 O ATOM 219 CB LYS A 15 -8.205 10.637 4.319 1.00 0.00 C ATOM 220 CG LYS A 15 -9.064 11.727 3.676 1.00 0.00 C ATOM 221 CD LYS A 15 -9.908 11.118 2.555 1.00 0.00 C ATOM 222 CE LYS A 15 -11.362 11.570 2.707 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.813 11.888 1.323 1.00 0.00 N ATOM 0 H LYS A 15 -8.532 8.498 3.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.874 10.918 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.835 9.811 4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.704 11.030 5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.711 12.184 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.428 12.518 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.520 11.427 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.849 10.030 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.975 10.786 3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.439 12.441 3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.803 12.206 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.216 12.642 0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.735 11.038 0.729 1.00 0.00 H new ATOM 237 N ILE A 16 -4.777 10.135 3.573 1.00 0.00 N ATOM 238 CA ILE A 16 -3.488 9.754 4.211 1.00 0.00 C ATOM 239 C ILE A 16 -2.457 10.836 3.913 1.00 0.00 C ATOM 240 O ILE A 16 -2.681 11.697 3.088 1.00 0.00 O ATOM 241 CB ILE A 16 -3.088 8.422 3.575 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.986 7.774 4.413 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.571 8.651 2.154 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.062 6.256 4.263 1.00 0.00 C ATOM 0 H ILE A 16 -4.691 10.767 2.777 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.563 9.655 5.294 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.960 7.769 3.537 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.009 8.134 4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.099 8.053 5.461 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.289 7.696 1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.353 9.113 1.552 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.701 9.307 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.277 5.792 4.860 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.035 5.905 4.607 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.928 5.987 3.215 1.00 0.00 H new ATOM 256 N THR A 17 -1.340 10.825 4.575 1.00 0.00 N ATOM 257 CA THR A 17 -0.340 11.892 4.303 1.00 0.00 C ATOM 258 C THR A 17 0.827 11.368 3.471 1.00 0.00 C ATOM 259 O THR A 17 0.984 10.181 3.266 1.00 0.00 O ATOM 260 CB THR A 17 0.141 12.360 5.670 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.836 12.045 6.651 1.00 0.00 O ATOM 262 CG2 THR A 17 0.356 13.870 5.620 1.00 0.00 C ATOM 0 H THR A 17 -1.076 10.138 5.281 1.00 0.00 H new ATOM 0 HA THR A 17 -0.780 12.705 3.726 1.00 0.00 H new ATOM 0 HB THR A 17 1.075 11.862 5.929 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.525 12.345 7.531 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.701 14.221 6.593 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.104 14.106 4.863 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.583 14.363 5.369 1.00 0.00 H new ATOM 270 N CYS A 18 1.638 12.264 2.982 1.00 0.00 N ATOM 271 CA CYS A 18 2.798 11.858 2.144 1.00 0.00 C ATOM 272 C CYS A 18 4.101 12.442 2.710 1.00 0.00 C ATOM 273 O CYS A 18 4.323 13.633 2.628 1.00 0.00 O ATOM 274 CB CYS A 18 2.495 12.468 0.781 1.00 0.00 C ATOM 275 SG CYS A 18 3.940 12.318 -0.296 1.00 0.00 S ATOM 0 H CYS A 18 1.545 13.269 3.129 1.00 0.00 H new ATOM 0 HA CYS A 18 2.932 10.777 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.640 11.964 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.223 13.517 0.895 1.00 0.00 H new ATOM 0 HG CYS A 18 3.583 12.515 -1.531 1.00 0.00 H new ATOM 280 N PRO A 19 4.929 11.587 3.262 1.00 0.00 N ATOM 281 CA PRO A 19 6.221 12.037 3.836 1.00 0.00 C ATOM 282 C PRO A 19 7.147 12.587 2.740 1.00 0.00 C ATOM 283 O PRO A 19 8.224 13.076 3.019 1.00 0.00 O ATOM 284 CB PRO A 19 6.792 10.746 4.433 1.00 0.00 C ATOM 285 CG PRO A 19 5.797 9.598 4.175 1.00 0.00 C ATOM 286 CD PRO A 19 4.622 10.140 3.354 1.00 0.00 C ATOM 0 HA PRO A 19 6.114 12.842 4.563 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.758 10.517 3.983 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.960 10.867 5.503 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.288 8.785 3.640 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.440 9.188 5.120 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.567 9.674 2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.666 9.959 3.846 1.00 0.00 H new ATOM 294 N LYS A 20 6.747 12.506 1.499 1.00 0.00 N ATOM 295 CA LYS A 20 7.615 13.020 0.399 1.00 0.00 C ATOM 296 C LYS A 20 7.405 14.525 0.206 1.00 0.00 C ATOM 297 O LYS A 20 8.306 15.317 0.401 1.00 0.00 O ATOM 298 CB LYS A 20 7.168 12.253 -0.846 1.00 0.00 C ATOM 299 CG LYS A 20 8.361 12.062 -1.784 1.00 0.00 C ATOM 300 CD LYS A 20 8.349 10.636 -2.339 1.00 0.00 C ATOM 301 CE LYS A 20 9.775 10.217 -2.707 1.00 0.00 C ATOM 302 NZ LYS A 20 9.786 10.152 -4.194 1.00 0.00 N ATOM 0 H LYS A 20 5.858 12.107 1.199 1.00 0.00 H new ATOM 0 HA LYS A 20 8.674 12.877 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.757 11.284 -0.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.374 12.798 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.314 12.782 -2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.292 12.248 -1.248 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.937 9.950 -1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.705 10.582 -3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.505 10.937 -2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.029 9.252 -2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.732 9.871 -4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.086 9.454 -4.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.548 11.086 -4.584 1.00 0.00 H new ATOM 316 N CYS A 21 6.224 14.926 -0.182 1.00 0.00 N ATOM 317 CA CYS A 21 5.963 16.381 -0.393 1.00 0.00 C ATOM 318 C CYS A 21 5.099 16.943 0.741 1.00 0.00 C ATOM 319 O CYS A 21 5.112 18.127 1.012 1.00 0.00 O ATOM 320 CB CYS A 21 5.222 16.464 -1.732 1.00 0.00 C ATOM 321 SG CYS A 21 3.526 15.861 -1.534 1.00 0.00 S ATOM 0 H CYS A 21 5.430 14.311 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 21 6.883 16.965 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.212 17.494 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.743 15.871 -2.484 1.00 0.00 H new ATOM 0 HG CYS A 21 3.549 14.640 -1.087 1.00 0.00 H new ATOM 326 N GLY A 22 4.352 16.105 1.407 1.00 0.00 N ATOM 327 CA GLY A 22 3.495 16.599 2.523 1.00 0.00 C ATOM 328 C GLY A 22 2.026 16.597 2.092 1.00 0.00 C ATOM 329 O GLY A 22 1.199 17.267 2.678 1.00 0.00 O ATOM 0 H GLY A 22 4.298 15.102 1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.626 15.967 3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.798 17.607 2.807 1.00 0.00 H new ATOM 333 N ASN A 23 1.693 15.850 1.075 1.00 0.00 N ATOM 334 CA ASN A 23 0.274 15.809 0.615 1.00 0.00 C ATOM 335 C ASN A 23 -0.614 15.255 1.732 1.00 0.00 C ATOM 336 O ASN A 23 -0.153 14.554 2.611 1.00 0.00 O ATOM 337 CB ASN A 23 0.279 14.870 -0.594 1.00 0.00 C ATOM 338 CG ASN A 23 -1.112 14.832 -1.237 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.492 13.837 -1.820 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.889 15.877 -1.160 1.00 0.00 N ATOM 0 H ASN A 23 2.340 15.267 0.543 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.115 16.794 0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.016 15.207 -1.323 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.573 13.867 -0.284 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.814 15.857 -1.589 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.571 16.714 -0.671 1.00 0.00 H new ATOM 347 N ASP A 24 -1.882 15.565 1.713 1.00 0.00 N ATOM 348 CA ASP A 24 -2.785 15.053 2.783 1.00 0.00 C ATOM 349 C ASP A 24 -3.645 13.901 2.254 1.00 0.00 C ATOM 350 O ASP A 24 -4.495 13.378 2.948 1.00 0.00 O ATOM 351 CB ASP A 24 -3.663 16.245 3.169 1.00 0.00 C ATOM 352 CG ASP A 24 -2.870 17.189 4.076 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.071 16.698 4.856 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.077 18.388 3.976 1.00 0.00 O ATOM 0 H ASP A 24 -2.330 16.148 1.006 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.228 14.663 3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.991 16.774 2.274 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.560 15.899 3.682 1.00 0.00 H new ATOM 359 N THR A 25 -3.427 13.489 1.035 1.00 0.00 N ATOM 360 CA THR A 25 -4.238 12.364 0.487 1.00 0.00 C ATOM 361 C THR A 25 -3.404 11.500 -0.460 1.00 0.00 C ATOM 362 O THR A 25 -2.335 11.879 -0.894 1.00 0.00 O ATOM 363 CB THR A 25 -5.377 13.017 -0.286 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.044 13.956 0.546 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.357 11.938 -0.742 1.00 0.00 C ATOM 0 H THR A 25 -2.730 13.878 0.400 1.00 0.00 H new ATOM 0 HA THR A 25 -4.597 11.714 1.285 1.00 0.00 H new ATOM 0 HB THR A 25 -4.978 13.537 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.775 14.375 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.174 12.400 -1.296 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.840 11.225 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.757 11.418 0.129 1.00 0.00 H new ATOM 373 N ALA A 26 -3.899 10.339 -0.781 1.00 0.00 N ATOM 374 CA ALA A 26 -3.159 9.431 -1.706 1.00 0.00 C ATOM 375 C ALA A 26 -4.098 8.354 -2.260 1.00 0.00 C ATOM 376 O ALA A 26 -5.090 8.013 -1.648 1.00 0.00 O ATOM 377 CB ALA A 26 -2.072 8.794 -0.839 1.00 0.00 C ATOM 0 H ALA A 26 -4.790 9.976 -0.442 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.746 9.962 -2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.479 8.109 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.426 9.573 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.536 8.245 -0.019 1.00 0.00 H new ATOM 383 N TYR A 27 -3.777 7.785 -3.394 1.00 0.00 N ATOM 384 CA TYR A 27 -4.642 6.702 -3.943 1.00 0.00 C ATOM 385 C TYR A 27 -4.321 5.422 -3.180 1.00 0.00 C ATOM 386 O TYR A 27 -3.269 5.309 -2.589 1.00 0.00 O ATOM 387 CB TYR A 27 -4.234 6.536 -5.410 1.00 0.00 C ATOM 388 CG TYR A 27 -4.414 7.830 -6.163 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.645 8.133 -6.754 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.342 8.719 -6.282 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.803 9.331 -7.462 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.497 9.913 -6.989 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.729 10.221 -7.580 1.00 0.00 C ATOM 394 OH TYR A 27 -4.882 11.401 -8.279 1.00 0.00 O ATOM 0 H TYR A 27 -2.961 8.022 -3.958 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.705 6.925 -3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.194 6.217 -5.469 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.835 5.753 -5.873 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.472 7.444 -6.665 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.392 8.482 -5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.753 9.568 -7.917 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.668 10.599 -7.080 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.040 11.902 -8.263 1.00 0.00 H new ATOM 404 N TRP A 28 -5.188 4.452 -3.171 1.00 0.00 N ATOM 405 CA TRP A 28 -4.843 3.216 -2.420 1.00 0.00 C ATOM 406 C TRP A 28 -5.432 1.967 -3.061 1.00 0.00 C ATOM 407 O TRP A 28 -6.553 1.947 -3.530 1.00 0.00 O ATOM 408 CB TRP A 28 -5.428 3.396 -1.024 1.00 0.00 C ATOM 409 CG TRP A 28 -6.918 3.301 -1.086 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.756 4.343 -1.277 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.759 2.117 -0.959 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.059 3.876 -1.273 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.112 2.509 -1.081 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.480 0.754 -0.751 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.153 1.583 -0.999 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.525 -0.182 -0.669 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.859 0.232 -0.792 1.00 0.00 C ATOM 0 H TRP A 28 -6.096 4.457 -3.636 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.762 3.077 -2.409 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.033 2.634 -0.353 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.132 4.363 -0.617 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.458 5.372 -1.411 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.880 4.469 -1.397 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.456 0.425 -0.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.179 1.908 -1.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.299 -1.226 -0.510 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.658 -0.492 -0.727 1.00 0.00 H new ATOM 428 N TRP A 29 -4.674 0.914 -3.039 1.00 0.00 N ATOM 429 CA TRP A 29 -5.142 -0.380 -3.591 1.00 0.00 C ATOM 430 C TRP A 29 -4.326 -1.490 -2.934 1.00 0.00 C ATOM 431 O TRP A 29 -3.399 -1.224 -2.196 1.00 0.00 O ATOM 432 CB TRP A 29 -4.890 -0.309 -5.099 1.00 0.00 C ATOM 433 CG TRP A 29 -3.434 -0.108 -5.368 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.576 -1.085 -5.740 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.655 1.120 -5.302 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.318 -0.533 -5.908 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.316 0.823 -5.649 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.974 2.451 -4.978 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.331 1.811 -5.674 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.987 3.447 -5.002 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.667 3.127 -5.348 1.00 0.00 C ATOM 0 H TRP A 29 -3.730 0.895 -2.654 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.197 -0.579 -3.401 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.232 -1.227 -5.576 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.464 0.509 -5.533 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.831 -2.125 -5.883 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.493 -1.063 -6.189 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.988 2.708 -4.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.684 1.560 -5.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.245 4.466 -4.753 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.090 3.897 -5.363 1.00 0.00 H new ATOM 452 N GLU A 30 -4.651 -2.723 -3.172 1.00 0.00 N ATOM 453 CA GLU A 30 -3.863 -3.808 -2.523 1.00 0.00 C ATOM 454 C GLU A 30 -2.961 -4.490 -3.554 1.00 0.00 C ATOM 455 O GLU A 30 -3.184 -4.401 -4.746 1.00 0.00 O ATOM 456 CB GLU A 30 -4.892 -4.796 -1.953 1.00 0.00 C ATOM 457 CG GLU A 30 -6.059 -4.983 -2.929 1.00 0.00 C ATOM 458 CD GLU A 30 -5.523 -5.347 -4.314 1.00 0.00 C ATOM 459 OE1 GLU A 30 -4.785 -6.314 -4.406 1.00 0.00 O ATOM 460 OE2 GLU A 30 -5.859 -4.651 -5.259 1.00 0.00 O ATOM 0 H GLU A 30 -5.414 -3.028 -3.776 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.214 -3.424 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.414 -5.757 -1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.266 -4.429 -0.997 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.724 -5.768 -2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.648 -4.067 -2.986 1.00 0.00 H new ATOM 622 N ILE A 42 -1.010 -2.825 0.989 1.00 0.00 N ATOM 623 CA ILE A 42 -1.731 -1.765 0.227 1.00 0.00 C ATOM 624 C ILE A 42 -0.769 -0.633 -0.143 1.00 0.00 C ATOM 625 O ILE A 42 -0.098 -0.074 0.703 1.00 0.00 O ATOM 626 CB ILE A 42 -2.815 -1.263 1.188 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.008 -2.218 1.155 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.280 0.141 0.776 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.816 -3.313 2.208 1.00 0.00 C ATOM 0 HA ILE A 42 -2.153 -2.136 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.401 -1.222 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.931 -1.671 1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.103 -2.664 0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.050 0.486 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.434 0.827 0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.687 0.107 -0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.667 -3.994 2.184 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.902 -3.867 1.994 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.742 -2.859 3.196 1.00 0.00 H new ATOM 641 N PHE A 43 -0.703 -0.281 -1.397 1.00 0.00 N ATOM 642 CA PHE A 43 0.205 0.826 -1.803 1.00 0.00 C ATOM 643 C PHE A 43 -0.577 2.138 -1.833 1.00 0.00 C ATOM 644 O PHE A 43 -1.662 2.216 -2.380 1.00 0.00 O ATOM 645 CB PHE A 43 0.701 0.460 -3.200 1.00 0.00 C ATOM 646 CG PHE A 43 1.709 -0.659 -3.098 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.298 -1.939 -2.707 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.056 -0.415 -3.390 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.234 -2.974 -2.609 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.992 -1.451 -3.293 1.00 0.00 C ATOM 651 CZ PHE A 43 3.581 -2.731 -2.901 1.00 0.00 C ATOM 0 H PHE A 43 -1.236 -0.710 -2.154 1.00 0.00 H new ATOM 0 HA PHE A 43 1.038 0.956 -1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.137 0.153 -3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.154 1.330 -3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.259 -2.127 -2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.373 0.573 -3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.917 -3.961 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.031 -1.263 -3.520 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.303 -3.530 -2.824 1.00 0.00 H new ATOM 661 N TYR A 44 -0.041 3.164 -1.238 1.00 0.00 N ATOM 662 CA TYR A 44 -0.754 4.471 -1.216 1.00 0.00 C ATOM 663 C TYR A 44 -0.057 5.477 -2.131 1.00 0.00 C ATOM 664 O TYR A 44 1.091 5.818 -1.924 1.00 0.00 O ATOM 665 CB TYR A 44 -0.645 4.946 0.227 1.00 0.00 C ATOM 666 CG TYR A 44 -1.613 4.199 1.105 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.948 4.037 0.719 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.171 3.687 2.325 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.838 3.357 1.561 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.058 3.011 3.167 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.394 2.846 2.786 1.00 0.00 C ATOM 672 OH TYR A 44 -4.271 2.180 3.618 1.00 0.00 O ATOM 0 H TYR A 44 0.862 3.155 -0.764 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.785 4.376 -1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.372 4.797 0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.848 6.016 0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.291 4.435 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.140 3.813 2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.868 3.227 1.264 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.712 2.616 4.111 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.799 1.890 4.426 1.00 0.00 H new ATOM 682 N LYS A 45 -0.732 5.971 -3.130 1.00 0.00 N ATOM 683 CA LYS A 45 -0.072 6.968 -4.020 1.00 0.00 C ATOM 684 C LYS A 45 -0.530 8.384 -3.677 1.00 0.00 C ATOM 685 O LYS A 45 -1.652 8.769 -3.925 1.00 0.00 O ATOM 686 CB LYS A 45 -0.484 6.609 -5.441 1.00 0.00 C ATOM 687 CG LYS A 45 0.732 6.078 -6.197 1.00 0.00 C ATOM 688 CD LYS A 45 0.264 5.339 -7.444 1.00 0.00 C ATOM 689 CE LYS A 45 1.305 5.500 -8.555 1.00 0.00 C ATOM 690 NZ LYS A 45 1.534 4.122 -9.071 1.00 0.00 N ATOM 0 H LYS A 45 -1.695 5.734 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 45 1.011 6.944 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.274 5.858 -5.425 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.888 7.485 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.391 6.901 -6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.308 5.409 -5.558 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.117 4.283 -7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.698 5.732 -7.773 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.943 6.161 -9.342 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.227 5.936 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.237 4.150 -9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.885 3.517 -8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.640 3.735 -9.436 1.00 0.00 H new ATOM 704 N CYS A 46 0.341 9.164 -3.117 1.00 0.00 N ATOM 705 CA CYS A 46 -0.027 10.567 -2.762 1.00 0.00 C ATOM 706 C CYS A 46 -0.650 11.257 -3.983 1.00 0.00 C ATOM 707 O CYS A 46 -0.232 11.049 -5.106 1.00 0.00 O ATOM 708 CB CYS A 46 1.306 11.213 -2.358 1.00 0.00 C ATOM 709 SG CYS A 46 1.294 12.998 -2.678 1.00 0.00 S ATOM 0 H CYS A 46 1.298 8.896 -2.886 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.763 10.639 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.495 11.032 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.121 10.747 -2.912 1.00 0.00 H new ATOM 0 HG CYS A 46 0.086 13.457 -2.532 1.00 0.00 H new ATOM 715 N THR A 47 -1.650 12.070 -3.775 1.00 0.00 N ATOM 716 CA THR A 47 -2.299 12.763 -4.925 1.00 0.00 C ATOM 717 C THR A 47 -1.670 14.142 -5.146 1.00 0.00 C ATOM 718 O THR A 47 -2.359 15.127 -5.323 1.00 0.00 O ATOM 719 CB THR A 47 -3.769 12.902 -4.526 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.904 13.945 -3.573 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.262 11.587 -3.920 1.00 0.00 C ATOM 0 H THR A 47 -2.045 12.284 -2.860 1.00 0.00 H new ATOM 0 HA THR A 47 -2.178 12.210 -5.857 1.00 0.00 H new ATOM 0 HB THR A 47 -4.364 13.138 -5.409 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.144 13.923 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.310 11.687 -3.636 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.160 10.787 -4.654 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.668 11.348 -3.038 1.00 0.00 H new ATOM 729 N LYS A 48 -0.369 14.218 -5.143 1.00 0.00 N ATOM 730 CA LYS A 48 0.301 15.533 -5.358 1.00 0.00 C ATOM 731 C LYS A 48 1.638 15.331 -6.074 1.00 0.00 C ATOM 732 O LYS A 48 1.782 15.642 -7.239 1.00 0.00 O ATOM 733 CB LYS A 48 0.525 16.100 -3.958 1.00 0.00 C ATOM 734 CG LYS A 48 1.243 17.446 -4.063 1.00 0.00 C ATOM 735 CD LYS A 48 1.017 18.246 -2.778 1.00 0.00 C ATOM 736 CE LYS A 48 2.121 19.293 -2.629 1.00 0.00 C ATOM 737 NZ LYS A 48 1.582 20.281 -1.654 1.00 0.00 N ATOM 0 H LYS A 48 0.260 13.428 -5.001 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.295 16.203 -5.977 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.430 16.224 -3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.117 15.405 -3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.310 17.290 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.869 18.004 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.042 18.732 -2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.016 17.578 -1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.045 18.844 -2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.350 19.765 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.283 21.033 -1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.706 20.697 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.380 19.804 -0.752 1.00 0.00 H new ATOM 751 N CYS A 49 2.617 14.811 -5.385 1.00 0.00 N ATOM 752 CA CYS A 49 3.941 14.591 -6.029 1.00 0.00 C ATOM 753 C CYS A 49 3.996 13.202 -6.669 1.00 0.00 C ATOM 754 O CYS A 49 4.859 12.911 -7.472 1.00 0.00 O ATOM 755 CB CYS A 49 4.962 14.706 -4.892 1.00 0.00 C ATOM 756 SG CYS A 49 4.875 13.233 -3.840 1.00 0.00 S ATOM 0 H CYS A 49 2.557 14.530 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 49 4.138 15.311 -6.824 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.966 14.813 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.762 15.599 -4.300 1.00 0.00 H new ATOM 0 HG CYS A 49 3.653 13.063 -3.432 1.00 0.00 H new ATOM 762 N GLY A 50 3.079 12.343 -6.319 1.00 0.00 N ATOM 763 CA GLY A 50 3.080 10.977 -6.908 1.00 0.00 C ATOM 764 C GLY A 50 3.942 10.050 -6.052 1.00 0.00 C ATOM 765 O GLY A 50 4.651 9.204 -6.560 1.00 0.00 O ATOM 0 H GLY A 50 2.330 12.529 -5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.061 10.594 -6.964 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.465 11.010 -7.927 1.00 0.00 H new ATOM 769 N HIS A 51 3.882 10.188 -4.754 1.00 0.00 N ATOM 770 CA HIS A 51 4.694 9.299 -3.880 1.00 0.00 C ATOM 771 C HIS A 51 3.930 8.000 -3.644 1.00 0.00 C ATOM 772 O HIS A 51 2.720 7.997 -3.538 1.00 0.00 O ATOM 773 CB HIS A 51 4.877 10.067 -2.572 1.00 0.00 C ATOM 774 CG HIS A 51 5.610 9.203 -1.584 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.576 8.292 -1.979 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.532 9.098 -0.217 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.036 7.683 -0.870 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.433 8.138 0.232 1.00 0.00 N ATOM 0 H HIS A 51 3.308 10.875 -4.265 1.00 0.00 H new ATOM 0 HA HIS A 51 5.657 9.041 -4.320 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.435 10.986 -2.752 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.907 10.357 -2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.871 9.674 0.414 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.800 6.919 -0.871 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.598 7.845 1.195 1.00 0.00 H new ATOM 786 N THR A 52 4.610 6.894 -3.574 1.00 0.00 N ATOM 787 CA THR A 52 3.890 5.610 -3.361 1.00 0.00 C ATOM 788 C THR A 52 4.628 4.730 -2.350 1.00 0.00 C ATOM 789 O THR A 52 5.734 4.286 -2.586 1.00 0.00 O ATOM 790 CB THR A 52 3.869 4.937 -4.734 1.00 0.00 C ATOM 791 OG1 THR A 52 3.322 5.833 -5.690 1.00 0.00 O ATOM 792 CG2 THR A 52 3.016 3.669 -4.670 1.00 0.00 C ATOM 0 H THR A 52 5.624 6.822 -3.654 1.00 0.00 H new ATOM 0 HA THR A 52 2.889 5.770 -2.961 1.00 0.00 H new ATOM 0 HB THR A 52 4.885 4.672 -5.025 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.717 5.654 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.002 3.190 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.439 2.983 -3.937 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.998 3.929 -4.379 1.00 0.00 H new ATOM 800 N TRP A 53 4.010 4.455 -1.235 1.00 0.00 N ATOM 801 CA TRP A 53 4.658 3.581 -0.220 1.00 0.00 C ATOM 802 C TRP A 53 3.765 2.362 0.030 1.00 0.00 C ATOM 803 O TRP A 53 3.014 1.957 -0.835 1.00 0.00 O ATOM 804 CB TRP A 53 4.813 4.441 1.041 1.00 0.00 C ATOM 805 CG TRP A 53 3.512 5.086 1.401 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.724 4.713 2.435 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.843 6.215 0.763 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.611 5.534 2.468 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.639 6.475 1.459 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.158 7.028 -0.342 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.779 7.503 1.072 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.292 8.064 -0.731 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.105 8.299 -0.023 1.00 0.00 C ATOM 0 H TRP A 53 3.083 4.799 -0.983 1.00 0.00 H new ATOM 0 HA TRP A 53 5.630 3.208 -0.541 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.160 3.823 1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.571 5.206 0.875 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.930 3.906 3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.861 5.454 3.155 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.070 6.855 -0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.135 7.681 1.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.542 8.683 -1.580 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.444 9.097 -0.327 1.00 0.00 H new ATOM 824 N ARG A 54 3.834 1.761 1.184 1.00 0.00 N ATOM 825 CA ARG A 54 2.978 0.564 1.432 1.00 0.00 C ATOM 826 C ARG A 54 2.273 0.660 2.786 1.00 0.00 C ATOM 827 O ARG A 54 2.689 1.384 3.668 1.00 0.00 O ATOM 828 CB ARG A 54 3.943 -0.621 1.415 1.00 0.00 C ATOM 829 CG ARG A 54 4.487 -0.816 -0.002 1.00 0.00 C ATOM 830 CD ARG A 54 5.784 -0.022 -0.169 1.00 0.00 C ATOM 831 NE ARG A 54 6.873 -1.009 0.073 1.00 0.00 N ATOM 832 CZ ARG A 54 8.122 -0.646 -0.046 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.738 -0.086 0.958 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.753 -0.846 -1.172 1.00 0.00 N ATOM 0 H ARG A 54 4.437 2.040 1.958 1.00 0.00 H new ATOM 0 HA ARG A 54 2.191 0.469 0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.764 -0.445 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.432 -1.525 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.670 -1.874 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.750 -0.485 -0.734 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.857 0.410 -1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.835 0.804 0.540 1.00 0.00 H new ATOM 0 HE ARG A 54 6.643 -1.969 0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.244 0.069 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.713 0.197 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.270 -1.285 -1.956 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.728 -0.563 -1.267 1.00 0.00 H new