USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 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 48:sc= 0.772 USER MOD Set 1.2: A 21 CYS SG : rot -57:sc= -1.18! USER MOD Set 1.3: A 23 ASN : amide:sc= -3.52! C(o=-11!,f=-14!) USER MOD Set 1.4: A 46 CYS SG : rot 164:sc= -1.3! USER MOD Set 1.5: A 47 THR OG1 : rot 71:sc= 0.535 USER MOD Set 1.6: A 49 CYS SG : rot -56:sc= -1.74! USER MOD Set 1.7: A 51 HIS : no HD1:sc= -4.4! C(o=-11!,f=-11!) USER MOD Single : A 13 THR OG1 : rot -39:sc= 0.418 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+ 159:sc= 0 (180deg=-0.535) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 130:sc= -4.35! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.531 7.106 -3.943 1.00 0.00 N ATOM 188 CA THR A 13 -8.423 7.632 -3.096 1.00 0.00 C ATOM 189 C THR A 13 -8.806 7.589 -1.616 1.00 0.00 C ATOM 190 O THR A 13 -9.968 7.542 -1.262 1.00 0.00 O ATOM 191 CB THR A 13 -8.227 9.077 -3.551 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.480 9.748 -3.544 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.646 9.094 -4.963 1.00 0.00 C ATOM 0 HA THR A 13 -7.515 7.039 -3.203 1.00 0.00 H new ATOM 0 HB THR A 13 -7.540 9.582 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.178 9.141 -3.867 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.507 10.125 -5.287 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.685 8.579 -4.967 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.331 8.589 -5.644 1.00 0.00 H new ATOM 201 N THR A 14 -7.832 7.619 -0.751 1.00 0.00 N ATOM 202 CA THR A 14 -8.121 7.595 0.709 1.00 0.00 C ATOM 203 C THR A 14 -7.407 8.765 1.382 1.00 0.00 C ATOM 204 O THR A 14 -6.454 9.306 0.855 1.00 0.00 O ATOM 205 CB THR A 14 -7.561 6.262 1.210 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.784 6.153 2.609 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.059 6.195 0.923 1.00 0.00 C ATOM 0 H THR A 14 -6.842 7.659 -0.994 1.00 0.00 H new ATOM 0 HA THR A 14 -9.185 7.687 0.929 1.00 0.00 H new ATOM 0 HB THR A 14 -8.062 5.441 0.697 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.428 5.299 2.932 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.662 5.245 1.281 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.890 6.278 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.554 7.015 1.434 1.00 0.00 H new ATOM 215 N LYS A 15 -7.857 9.169 2.533 1.00 0.00 N ATOM 216 CA LYS A 15 -7.195 10.311 3.218 1.00 0.00 C ATOM 217 C LYS A 15 -5.947 9.831 3.962 1.00 0.00 C ATOM 218 O LYS A 15 -6.025 9.112 4.938 1.00 0.00 O ATOM 219 CB LYS A 15 -8.240 10.846 4.199 1.00 0.00 C ATOM 220 CG LYS A 15 -9.413 11.446 3.421 1.00 0.00 C ATOM 221 CD LYS A 15 -9.430 12.964 3.611 1.00 0.00 C ATOM 222 CE LYS A 15 -10.196 13.614 2.456 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.672 15.008 2.384 1.00 0.00 N ATOM 0 H LYS A 15 -8.650 8.761 3.028 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.867 11.079 2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.592 10.042 4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.794 11.602 4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.323 11.203 2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.352 11.015 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.900 13.217 4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.411 13.348 3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.028 13.080 1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.270 13.605 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.150 15.519 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.852 15.494 3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.648 14.985 2.201 1.00 0.00 H new ATOM 237 N ILE A 16 -4.797 10.236 3.504 1.00 0.00 N ATOM 238 CA ILE A 16 -3.528 9.827 4.169 1.00 0.00 C ATOM 239 C ILE A 16 -2.487 10.921 3.945 1.00 0.00 C ATOM 240 O ILE A 16 -2.730 11.869 3.229 1.00 0.00 O ATOM 241 CB ILE A 16 -3.116 8.517 3.490 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.091 7.793 4.368 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.498 8.808 2.120 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.222 6.282 4.168 1.00 0.00 C ATOM 0 H ILE A 16 -4.680 10.839 2.690 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.631 9.686 5.245 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.997 7.890 3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.083 8.118 4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.251 8.047 5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.208 7.871 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.227 9.322 1.494 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.618 9.439 2.244 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.492 5.768 4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.227 5.964 4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.041 6.036 3.122 1.00 0.00 H new ATOM 256 N THR A 17 -1.340 10.825 4.549 1.00 0.00 N ATOM 257 CA THR A 17 -0.333 11.900 4.343 1.00 0.00 C ATOM 258 C THR A 17 0.852 11.408 3.519 1.00 0.00 C ATOM 259 O THR A 17 1.023 10.229 3.283 1.00 0.00 O ATOM 260 CB THR A 17 0.117 12.316 5.738 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.755 11.753 6.709 1.00 0.00 O ATOM 262 CG2 THR A 17 0.075 13.839 5.824 1.00 0.00 C ATOM 0 H THR A 17 -1.058 10.064 5.166 1.00 0.00 H new ATOM 0 HA THR A 17 -0.760 12.735 3.788 1.00 0.00 H new ATOM 0 HB THR A 17 1.130 11.960 5.928 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.463 12.020 7.605 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.394 14.156 6.817 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.743 14.264 5.075 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.942 14.186 5.642 1.00 0.00 H new ATOM 270 N CYS A 18 1.664 12.323 3.071 1.00 0.00 N ATOM 271 CA CYS A 18 2.843 11.951 2.244 1.00 0.00 C ATOM 272 C CYS A 18 4.134 12.496 2.872 1.00 0.00 C ATOM 273 O CYS A 18 4.351 13.691 2.885 1.00 0.00 O ATOM 274 CB CYS A 18 2.576 12.634 0.908 1.00 0.00 C ATOM 275 SG CYS A 18 3.908 12.262 -0.257 1.00 0.00 S ATOM 0 H CYS A 18 1.560 13.323 3.245 1.00 0.00 H new ATOM 0 HA CYS A 18 2.973 10.873 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.622 12.296 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.498 13.712 1.051 1.00 0.00 H new ATOM 0 HG CYS A 18 4.148 10.984 -0.248 1.00 0.00 H new ATOM 280 N PRO A 19 4.960 11.606 3.372 1.00 0.00 N ATOM 281 CA PRO A 19 6.239 12.022 3.996 1.00 0.00 C ATOM 282 C PRO A 19 7.171 12.662 2.958 1.00 0.00 C ATOM 283 O PRO A 19 8.228 13.161 3.287 1.00 0.00 O ATOM 284 CB PRO A 19 6.815 10.694 4.499 1.00 0.00 C ATOM 285 CG PRO A 19 5.837 9.560 4.137 1.00 0.00 C ATOM 286 CD PRO A 19 4.663 10.154 3.348 1.00 0.00 C ATOM 0 HA PRO A 19 6.116 12.768 4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.790 10.510 4.047 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.966 10.732 5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.344 8.799 3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.475 9.070 5.041 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.620 9.766 2.330 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.705 9.928 3.816 1.00 0.00 H new ATOM 294 N LYS A 20 6.793 12.644 1.707 1.00 0.00 N ATOM 295 CA LYS A 20 7.668 13.242 0.656 1.00 0.00 C ATOM 296 C LYS A 20 7.339 14.724 0.449 1.00 0.00 C ATOM 297 O LYS A 20 8.151 15.589 0.713 1.00 0.00 O ATOM 298 CB LYS A 20 7.364 12.444 -0.612 1.00 0.00 C ATOM 299 CG LYS A 20 8.672 12.127 -1.339 1.00 0.00 C ATOM 300 CD LYS A 20 9.139 10.720 -0.962 1.00 0.00 C ATOM 301 CE LYS A 20 10.063 10.179 -2.055 1.00 0.00 C ATOM 302 NZ LYS A 20 11.223 11.112 -2.074 1.00 0.00 N ATOM 0 H LYS A 20 5.919 12.242 1.368 1.00 0.00 H new ATOM 0 HA LYS A 20 8.722 13.195 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.844 11.521 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.702 13.014 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.527 12.197 -2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.435 12.858 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.663 10.743 -0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.280 10.061 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.380 9.159 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.560 10.155 -3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.040 10.642 -2.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.976 11.961 -2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.465 11.385 -1.100 1.00 0.00 H new ATOM 316 N CYS A 21 6.162 15.030 -0.030 1.00 0.00 N ATOM 317 CA CYS A 21 5.806 16.463 -0.260 1.00 0.00 C ATOM 318 C CYS A 21 4.907 16.988 0.868 1.00 0.00 C ATOM 319 O CYS A 21 4.696 18.178 0.999 1.00 0.00 O ATOM 320 CB CYS A 21 5.078 16.488 -1.607 1.00 0.00 C ATOM 321 SG CYS A 21 3.426 15.771 -1.435 1.00 0.00 S ATOM 0 H CYS A 21 5.436 14.356 -0.271 1.00 0.00 H new ATOM 0 HA CYS A 21 6.686 17.106 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.002 17.513 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.650 15.930 -2.348 1.00 0.00 H new ATOM 0 HG CYS A 21 3.524 14.562 -0.966 1.00 0.00 H new ATOM 326 N GLY A 22 4.390 16.117 1.694 1.00 0.00 N ATOM 327 CA GLY A 22 3.525 16.580 2.820 1.00 0.00 C ATOM 328 C GLY A 22 2.064 16.684 2.368 1.00 0.00 C ATOM 329 O GLY A 22 1.259 17.342 2.996 1.00 0.00 O ATOM 0 H GLY A 22 4.528 15.108 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.604 15.886 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.871 17.550 3.177 1.00 0.00 H new ATOM 333 N ASN A 23 1.711 16.036 1.293 1.00 0.00 N ATOM 334 CA ASN A 23 0.297 16.101 0.820 1.00 0.00 C ATOM 335 C ASN A 23 -0.634 15.534 1.896 1.00 0.00 C ATOM 336 O ASN A 23 -0.190 15.029 2.907 1.00 0.00 O ATOM 337 CB ASN A 23 0.257 15.236 -0.441 1.00 0.00 C ATOM 338 CG ASN A 23 -1.163 15.225 -1.011 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.884 16.196 -0.896 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.599 14.158 -1.624 1.00 0.00 N ATOM 0 H ASN A 23 2.336 15.466 0.723 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.029 17.121 0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.955 15.625 -1.183 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.574 14.220 -0.207 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.545 14.140 -2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.994 13.342 -1.721 1.00 0.00 H new ATOM 347 N ASP A 24 -1.921 15.615 1.693 1.00 0.00 N ATOM 348 CA ASP A 24 -2.865 15.083 2.716 1.00 0.00 C ATOM 349 C ASP A 24 -3.712 13.946 2.135 1.00 0.00 C ATOM 350 O ASP A 24 -4.638 13.468 2.763 1.00 0.00 O ATOM 351 CB ASP A 24 -3.750 16.272 3.091 1.00 0.00 C ATOM 352 CG ASP A 24 -4.601 16.676 1.886 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.063 16.709 0.791 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.775 16.944 2.078 1.00 0.00 O ATOM 0 H ASP A 24 -2.358 16.024 0.867 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.341 14.670 3.578 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.392 16.010 3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.133 17.111 3.411 1.00 0.00 H new ATOM 359 N THR A 25 -3.405 13.495 0.949 1.00 0.00 N ATOM 360 CA THR A 25 -4.210 12.385 0.363 1.00 0.00 C ATOM 361 C THR A 25 -3.368 11.522 -0.577 1.00 0.00 C ATOM 362 O THR A 25 -2.305 11.907 -1.022 1.00 0.00 O ATOM 363 CB THR A 25 -5.326 13.059 -0.429 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.923 14.081 0.358 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.379 12.016 -0.808 1.00 0.00 C ATOM 0 H THR A 25 -2.642 13.841 0.367 1.00 0.00 H new ATOM 0 HA THR A 25 -4.589 11.728 1.146 1.00 0.00 H new ATOM 0 HB THR A 25 -4.913 13.503 -1.335 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.638 14.513 -0.154 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.178 12.495 -1.374 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.918 11.238 -1.417 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.792 11.571 0.097 1.00 0.00 H new ATOM 373 N ALA A 26 -3.856 10.353 -0.883 1.00 0.00 N ATOM 374 CA ALA A 26 -3.120 9.436 -1.805 1.00 0.00 C ATOM 375 C ALA A 26 -4.071 8.359 -2.335 1.00 0.00 C ATOM 376 O ALA A 26 -5.065 8.042 -1.713 1.00 0.00 O ATOM 377 CB ALA A 26 -2.026 8.803 -0.943 1.00 0.00 C ATOM 0 H ALA A 26 -4.741 9.988 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.707 9.957 -2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.439 8.113 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.376 9.584 -0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.483 8.260 -0.116 1.00 0.00 H new ATOM 383 N TYR A 27 -3.765 7.767 -3.459 1.00 0.00 N ATOM 384 CA TYR A 27 -4.649 6.689 -3.983 1.00 0.00 C ATOM 385 C TYR A 27 -4.343 5.417 -3.201 1.00 0.00 C ATOM 386 O TYR A 27 -3.304 5.312 -2.579 1.00 0.00 O ATOM 387 CB TYR A 27 -4.265 6.503 -5.456 1.00 0.00 C ATOM 388 CG TYR A 27 -4.413 7.805 -6.206 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.654 8.174 -6.738 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.303 8.637 -6.381 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.781 9.379 -7.442 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.428 9.837 -7.083 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.668 10.211 -7.614 1.00 0.00 C ATOM 394 OH TYR A 27 -4.792 11.396 -8.309 1.00 0.00 O ATOM 0 H TYR A 27 -2.949 7.982 -4.031 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.709 6.924 -3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.237 6.149 -5.529 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.898 5.740 -5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.512 7.531 -6.606 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.346 8.350 -5.972 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.738 9.666 -7.852 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.568 10.477 -7.216 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.925 11.852 -8.335 1.00 0.00 H new ATOM 404 N TRP A 28 -5.213 4.451 -3.201 1.00 0.00 N ATOM 405 CA TRP A 28 -4.900 3.223 -2.424 1.00 0.00 C ATOM 406 C TRP A 28 -5.483 1.970 -3.068 1.00 0.00 C ATOM 407 O TRP A 28 -6.583 1.960 -3.584 1.00 0.00 O ATOM 408 CB TRP A 28 -5.545 3.425 -1.059 1.00 0.00 C ATOM 409 CG TRP A 28 -7.024 3.540 -1.229 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.694 4.691 -1.458 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.025 2.482 -1.196 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.045 4.409 -1.558 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.298 3.060 -1.406 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.952 1.089 -1.004 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.460 2.286 -1.423 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.118 0.307 -1.023 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.369 0.904 -1.232 1.00 0.00 C ATOM 0 H TRP A 28 -6.107 4.455 -3.692 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.821 3.078 -2.372 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.306 2.588 -0.403 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.150 4.324 -0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.248 5.670 -1.548 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.766 5.112 -1.724 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.993 0.619 -0.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.422 2.751 -1.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -9.051 -0.761 -0.876 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.262 0.297 -1.245 1.00 0.00 H new ATOM 428 N TRP A 29 -4.745 0.906 -2.997 1.00 0.00 N ATOM 429 CA TRP A 29 -5.213 -0.389 -3.548 1.00 0.00 C ATOM 430 C TRP A 29 -4.412 -1.503 -2.879 1.00 0.00 C ATOM 431 O TRP A 29 -3.449 -1.247 -2.184 1.00 0.00 O ATOM 432 CB TRP A 29 -4.938 -0.327 -5.048 1.00 0.00 C ATOM 433 CG TRP A 29 -3.476 -0.163 -5.283 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.626 -1.162 -5.602 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.680 1.054 -5.223 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.354 -0.635 -5.751 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.338 0.729 -5.526 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.992 2.393 -4.941 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.339 1.703 -5.548 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.992 3.375 -4.961 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.669 3.032 -5.263 1.00 0.00 C ATOM 0 H TRP A 29 -3.818 0.878 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.271 -0.580 -3.369 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.294 -1.237 -5.531 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.484 0.505 -5.494 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.894 -2.201 -5.721 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.531 -1.185 -5.996 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.010 2.669 -4.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.680 1.433 -5.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.244 4.402 -4.742 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.097 3.793 -5.276 1.00 0.00 H new ATOM 452 N GLU A 30 -4.791 -2.730 -3.064 1.00 0.00 N ATOM 453 CA GLU A 30 -4.033 -3.831 -2.412 1.00 0.00 C ATOM 454 C GLU A 30 -3.233 -4.606 -3.463 1.00 0.00 C ATOM 455 O GLU A 30 -3.600 -4.654 -4.619 1.00 0.00 O ATOM 456 CB GLU A 30 -5.101 -4.723 -1.778 1.00 0.00 C ATOM 457 CG GLU A 30 -6.007 -5.292 -2.871 1.00 0.00 C ATOM 458 CD GLU A 30 -5.993 -6.821 -2.802 1.00 0.00 C ATOM 459 OE1 GLU A 30 -4.919 -7.378 -2.651 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.058 -7.408 -2.904 1.00 0.00 O ATOM 0 H GLU A 30 -5.586 -3.020 -3.633 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.319 -3.468 -1.673 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.630 -5.534 -1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.692 -4.149 -1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.024 -4.921 -2.744 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.666 -4.959 -3.851 1.00 0.00 H new ATOM 622 N ILE A 42 -1.258 -2.997 0.978 1.00 0.00 N ATOM 623 CA ILE A 42 -1.933 -1.849 0.305 1.00 0.00 C ATOM 624 C ILE A 42 -0.926 -0.742 -0.012 1.00 0.00 C ATOM 625 O ILE A 42 -0.260 -0.227 0.864 1.00 0.00 O ATOM 626 CB ILE A 42 -2.957 -1.342 1.320 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.123 -2.334 1.419 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.475 0.035 0.886 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.068 -2.154 0.228 1.00 0.00 C ATOM 0 HA ILE A 42 -2.391 -2.146 -0.638 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.483 -1.253 2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.742 -3.355 1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.666 -2.178 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.205 0.394 1.611 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.642 0.736 0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.946 -0.046 -0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.892 -2.863 0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.462 -1.138 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.523 -2.333 -0.699 1.00 0.00 H new ATOM 641 N PHE A 43 -0.824 -0.358 -1.253 1.00 0.00 N ATOM 642 CA PHE A 43 0.124 0.732 -1.615 1.00 0.00 C ATOM 643 C PHE A 43 -0.640 2.055 -1.692 1.00 0.00 C ATOM 644 O PHE A 43 -1.763 2.106 -2.153 1.00 0.00 O ATOM 645 CB PHE A 43 0.687 0.345 -2.982 1.00 0.00 C ATOM 646 CG PHE A 43 1.591 -0.858 -2.833 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.066 -2.081 -2.399 1.00 0.00 C ATOM 648 CD2 PHE A 43 2.954 -0.747 -3.130 1.00 0.00 C ATOM 649 CE1 PHE A 43 1.904 -3.193 -2.262 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.793 -1.859 -2.992 1.00 0.00 C ATOM 651 CZ PHE A 43 3.269 -3.082 -2.558 1.00 0.00 C ATOM 0 H PHE A 43 -1.354 -0.750 -2.031 1.00 0.00 H new ATOM 0 HA PHE A 43 0.923 0.857 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.126 0.119 -3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.243 1.180 -3.408 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.014 -2.166 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.359 0.196 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.499 -4.137 -1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.845 -1.773 -3.221 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.916 -3.940 -2.451 1.00 0.00 H new ATOM 661 N TYR A 44 -0.053 3.120 -1.226 1.00 0.00 N ATOM 662 CA TYR A 44 -0.763 4.431 -1.257 1.00 0.00 C ATOM 663 C TYR A 44 -0.050 5.420 -2.179 1.00 0.00 C ATOM 664 O TYR A 44 1.092 5.766 -1.958 1.00 0.00 O ATOM 665 CB TYR A 44 -0.686 4.943 0.175 1.00 0.00 C ATOM 666 CG TYR A 44 -1.587 4.142 1.078 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.885 3.807 0.677 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.120 3.753 2.336 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.713 3.079 1.540 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.947 3.029 3.198 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.245 2.692 2.801 1.00 0.00 C ATOM 672 OH TYR A 44 -4.064 1.978 3.652 1.00 0.00 O ATOM 0 H TYR A 44 0.885 3.142 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.783 4.324 -1.625 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.342 4.883 0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.973 5.994 0.206 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.247 4.109 -0.295 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.118 4.013 2.643 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.714 2.816 1.232 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.584 2.730 4.170 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.584 1.789 4.485 1.00 0.00 H new ATOM 682 N LYS A 45 -0.713 5.903 -3.191 1.00 0.00 N ATOM 683 CA LYS A 45 -0.051 6.894 -4.090 1.00 0.00 C ATOM 684 C LYS A 45 -0.525 8.312 -3.768 1.00 0.00 C ATOM 685 O LYS A 45 -1.632 8.697 -4.075 1.00 0.00 O ATOM 686 CB LYS A 45 -0.449 6.513 -5.513 1.00 0.00 C ATOM 687 CG LYS A 45 0.775 6.004 -6.272 1.00 0.00 C ATOM 688 CD LYS A 45 0.343 5.566 -7.669 1.00 0.00 C ATOM 689 CE LYS A 45 1.577 5.272 -8.526 1.00 0.00 C ATOM 690 NZ LYS A 45 1.073 4.426 -9.643 1.00 0.00 N ATOM 0 H LYS A 45 -1.673 5.660 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 45 1.031 6.879 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.221 5.744 -5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.873 7.376 -6.026 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.530 6.788 -6.339 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.229 5.169 -5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.285 4.678 -7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.257 6.347 -8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.028 6.192 -8.899 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.343 4.752 -7.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.861 4.182 -10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.656 3.555 -9.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.350 4.950 -10.176 1.00 0.00 H new ATOM 704 N CYS A 46 0.313 9.092 -3.153 1.00 0.00 N ATOM 705 CA CYS A 46 -0.077 10.492 -2.814 1.00 0.00 C ATOM 706 C CYS A 46 -0.638 11.192 -4.061 1.00 0.00 C ATOM 707 O CYS A 46 -0.095 11.081 -5.143 1.00 0.00 O ATOM 708 CB CYS A 46 1.231 11.138 -2.328 1.00 0.00 C ATOM 709 SG CYS A 46 1.268 12.916 -2.692 1.00 0.00 S ATOM 0 H CYS A 46 1.255 8.824 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.859 10.557 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.338 10.983 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.080 10.649 -2.807 1.00 0.00 H new ATOM 0 HG CYS A 46 2.197 13.485 -1.982 1.00 0.00 H new ATOM 715 N THR A 47 -1.722 11.907 -3.914 1.00 0.00 N ATOM 716 CA THR A 47 -2.322 12.609 -5.086 1.00 0.00 C ATOM 717 C THR A 47 -1.691 13.993 -5.266 1.00 0.00 C ATOM 718 O THR A 47 -2.377 14.979 -5.448 1.00 0.00 O ATOM 719 CB THR A 47 -3.808 12.748 -4.748 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.971 13.727 -3.731 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.352 11.406 -4.258 1.00 0.00 C ATOM 0 H THR A 47 -2.218 12.035 -3.032 1.00 0.00 H new ATOM 0 HA THR A 47 -2.158 12.062 -6.014 1.00 0.00 H new ATOM 0 HB THR A 47 -4.355 13.054 -5.640 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.795 14.617 -4.102 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.410 11.508 -4.018 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.228 10.656 -5.039 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.806 11.096 -3.367 1.00 0.00 H new ATOM 729 N LYS A 48 -0.389 14.075 -5.222 1.00 0.00 N ATOM 730 CA LYS A 48 0.276 15.399 -5.397 1.00 0.00 C ATOM 731 C LYS A 48 1.631 15.222 -6.087 1.00 0.00 C ATOM 732 O LYS A 48 1.794 15.551 -7.246 1.00 0.00 O ATOM 733 CB LYS A 48 0.460 15.946 -3.981 1.00 0.00 C ATOM 734 CG LYS A 48 1.008 17.374 -4.055 1.00 0.00 C ATOM 735 CD LYS A 48 -0.023 18.349 -3.483 1.00 0.00 C ATOM 736 CE LYS A 48 0.698 19.477 -2.742 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.388 20.381 -2.269 1.00 0.00 N ATOM 0 H LYS A 48 0.241 13.287 -5.073 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.311 16.076 -6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.491 15.937 -3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.145 15.310 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.941 17.446 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.235 17.634 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.635 18.760 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.697 17.826 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.282 19.091 -1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.391 20.002 -3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.027 21.181 -1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.923 20.738 -3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.028 19.855 -1.640 1.00 0.00 H new ATOM 751 N CYS A 49 2.604 14.706 -5.389 1.00 0.00 N ATOM 752 CA CYS A 49 3.941 14.511 -6.017 1.00 0.00 C ATOM 753 C CYS A 49 4.017 13.129 -6.670 1.00 0.00 C ATOM 754 O CYS A 49 4.927 12.836 -7.418 1.00 0.00 O ATOM 755 CB CYS A 49 4.947 14.631 -4.869 1.00 0.00 C ATOM 756 SG CYS A 49 4.845 13.167 -3.812 1.00 0.00 S ATOM 0 H CYS A 49 2.532 14.412 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 49 4.142 15.241 -6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.957 14.734 -5.267 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.741 15.528 -4.285 1.00 0.00 H new ATOM 0 HG CYS A 49 3.625 13.023 -3.387 1.00 0.00 H new ATOM 762 N GLY A 50 3.062 12.281 -6.399 1.00 0.00 N ATOM 763 CA GLY A 50 3.076 10.925 -7.011 1.00 0.00 C ATOM 764 C GLY A 50 3.972 9.993 -6.195 1.00 0.00 C ATOM 765 O GLY A 50 4.731 9.215 -6.742 1.00 0.00 O ATOM 0 H GLY A 50 2.274 12.470 -5.780 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.063 10.525 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.438 10.984 -8.038 1.00 0.00 H new ATOM 769 N HIS A 51 3.885 10.045 -4.893 1.00 0.00 N ATOM 770 CA HIS A 51 4.726 9.140 -4.062 1.00 0.00 C ATOM 771 C HIS A 51 3.937 7.870 -3.754 1.00 0.00 C ATOM 772 O HIS A 51 2.741 7.913 -3.554 1.00 0.00 O ATOM 773 CB HIS A 51 5.019 9.916 -2.780 1.00 0.00 C ATOM 774 CG HIS A 51 5.979 9.130 -1.928 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.946 8.302 -2.476 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.133 9.036 -0.567 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.632 7.750 -1.458 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.178 8.164 -0.272 1.00 0.00 N ATOM 0 H HIS A 51 3.271 10.672 -4.372 1.00 0.00 H new ATOM 0 HA HIS A 51 5.648 8.846 -4.563 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.443 10.891 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.094 10.098 -2.232 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.534 9.559 0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.450 7.057 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.522 7.899 0.651 1.00 0.00 H new ATOM 786 N THR A 52 4.582 6.741 -3.723 1.00 0.00 N ATOM 787 CA THR A 52 3.836 5.485 -3.440 1.00 0.00 C ATOM 788 C THR A 52 4.596 4.612 -2.438 1.00 0.00 C ATOM 789 O THR A 52 5.701 4.177 -2.692 1.00 0.00 O ATOM 790 CB THR A 52 3.729 4.781 -4.793 1.00 0.00 C ATOM 791 OG1 THR A 52 3.286 5.709 -5.773 1.00 0.00 O ATOM 792 CG2 THR A 52 2.734 3.625 -4.692 1.00 0.00 C ATOM 0 H THR A 52 5.584 6.632 -3.880 1.00 0.00 H new ATOM 0 HA THR A 52 2.859 5.681 -2.997 1.00 0.00 H new ATOM 0 HB THR A 52 4.706 4.390 -5.079 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.878 5.668 -6.553 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.659 3.124 -5.657 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.077 2.914 -3.940 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.755 4.011 -4.406 1.00 0.00 H new ATOM 800 N TRP A 53 4.003 4.340 -1.308 1.00 0.00 N ATOM 801 CA TRP A 53 4.682 3.479 -0.299 1.00 0.00 C ATOM 802 C TRP A 53 3.782 2.290 0.048 1.00 0.00 C ATOM 803 O TRP A 53 2.938 1.895 -0.732 1.00 0.00 O ATOM 804 CB TRP A 53 4.908 4.379 0.920 1.00 0.00 C ATOM 805 CG TRP A 53 3.621 5.022 1.326 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.861 4.640 2.378 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.936 6.155 0.717 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.753 5.464 2.451 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.754 6.413 1.449 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.222 6.976 -0.391 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.886 7.447 1.096 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.348 8.017 -0.748 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.183 8.250 -0.004 1.00 0.00 C ATOM 0 H TRP A 53 3.078 4.677 -1.040 1.00 0.00 H new ATOM 0 HA TRP A 53 5.625 3.070 -0.662 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.307 3.792 1.747 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.648 5.144 0.685 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.083 3.825 3.051 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.024 5.381 3.159 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.118 6.805 -0.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.011 7.624 1.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.575 8.641 -1.600 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.515 9.052 -0.283 1.00 0.00 H new ATOM 824 N ARG A 54 3.953 1.708 1.203 1.00 0.00 N ATOM 825 CA ARG A 54 3.098 0.542 1.573 1.00 0.00 C ATOM 826 C ARG A 54 2.514 0.722 2.976 1.00 0.00 C ATOM 827 O ARG A 54 3.050 1.438 3.798 1.00 0.00 O ATOM 828 CB ARG A 54 4.033 -0.668 1.530 1.00 0.00 C ATOM 829 CG ARG A 54 5.366 -0.313 2.194 1.00 0.00 C ATOM 830 CD ARG A 54 6.400 0.015 1.115 1.00 0.00 C ATOM 831 NE ARG A 54 7.512 0.687 1.841 1.00 0.00 N ATOM 832 CZ ARG A 54 8.195 0.029 2.737 1.00 0.00 C ATOM 833 NH1 ARG A 54 9.131 -0.800 2.364 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.941 0.200 4.005 1.00 0.00 N ATOM 0 H ARG A 54 4.642 1.985 1.902 1.00 0.00 H new ATOM 0 HA ARG A 54 2.251 0.428 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.574 -1.513 2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.200 -0.974 0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.237 0.540 2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.714 -1.146 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.746 -0.888 0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.978 0.666 0.349 1.00 0.00 H new ATOM 0 HE ARG A 54 7.740 1.660 1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.329 -0.933 1.372 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.665 -1.315 3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.209 0.848 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.475 -0.314 4.706 1.00 0.00 H new