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 90:sc= 1.11 USER MOD Set 1.2: A 21 CYS SG : rot -53:sc= -1.19! USER MOD Set 1.3: A 23 ASN : amide:sc= -4.12! C(o=-7.9!,f=-10!) USER MOD Set 1.4: A 46 CYS SG : rot 172:sc= -4.6! USER MOD Set 1.5: A 47 THR OG1 : rot 68:sc= 1.15 USER MOD Set 1.6: A 49 CYS SG : rot -59:sc= -0.255 USER MOD Single : A 13 THR OG1 : rot -37:sc= 0.574 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= -0.256 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+ -151:sc= -0.834 (180deg=-3.16!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.48) USER MOD Single : A 52 THR OG1 : rot -151:sc= -4.03! USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.420 6.943 -3.779 1.00 0.00 N ATOM 188 CA THR A 13 -8.302 7.447 -2.936 1.00 0.00 C ATOM 189 C THR A 13 -8.671 7.369 -1.456 1.00 0.00 C ATOM 190 O THR A 13 -9.828 7.279 -1.094 1.00 0.00 O ATOM 191 CB THR A 13 -8.113 8.904 -3.358 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.382 9.535 -3.451 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.412 8.959 -4.715 1.00 0.00 C ATOM 0 HA THR A 13 -7.394 6.859 -3.068 1.00 0.00 H new ATOM 0 HB THR A 13 -7.503 9.421 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.036 8.902 -3.815 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.278 9.999 -5.014 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.438 8.475 -4.641 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.019 8.443 -5.459 1.00 0.00 H new ATOM 201 N THR A 14 -7.693 7.413 -0.599 1.00 0.00 N ATOM 202 CA THR A 14 -7.973 7.357 0.861 1.00 0.00 C ATOM 203 C THR A 14 -7.308 8.549 1.544 1.00 0.00 C ATOM 204 O THR A 14 -6.390 9.143 1.014 1.00 0.00 O ATOM 205 CB THR A 14 -7.351 6.046 1.340 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.701 5.825 2.700 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.831 6.126 1.207 1.00 0.00 C ATOM 0 H THR A 14 -6.706 7.486 -0.848 1.00 0.00 H new ATOM 0 HA THR A 14 -9.038 7.398 1.089 1.00 0.00 H new ATOM 0 HB THR A 14 -7.724 5.221 0.733 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.304 4.983 3.007 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.386 5.191 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.565 6.294 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.455 6.950 1.814 1.00 0.00 H new ATOM 215 N LYS A 15 -7.757 8.911 2.710 1.00 0.00 N ATOM 216 CA LYS A 15 -7.136 10.071 3.403 1.00 0.00 C ATOM 217 C LYS A 15 -5.871 9.629 4.138 1.00 0.00 C ATOM 218 O LYS A 15 -5.917 8.891 5.103 1.00 0.00 O ATOM 219 CB LYS A 15 -8.194 10.567 4.391 1.00 0.00 C ATOM 220 CG LYS A 15 -9.329 11.253 3.627 1.00 0.00 C ATOM 221 CD LYS A 15 -8.773 12.442 2.840 1.00 0.00 C ATOM 222 CE LYS A 15 -9.930 13.255 2.254 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.308 14.216 3.328 1.00 0.00 N ATOM 0 H LYS A 15 -8.522 8.458 3.211 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.840 10.856 2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.586 9.731 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.746 11.264 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.804 10.545 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.097 11.592 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.167 13.071 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.121 12.089 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.626 13.777 1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.769 12.612 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.097 14.810 3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.599 13.691 4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.492 14.819 3.557 1.00 0.00 H new ATOM 237 N ILE A 16 -4.742 10.086 3.682 1.00 0.00 N ATOM 238 CA ILE A 16 -3.453 9.720 4.330 1.00 0.00 C ATOM 239 C ILE A 16 -2.442 10.830 4.053 1.00 0.00 C ATOM 240 O ILE A 16 -2.709 11.732 3.288 1.00 0.00 O ATOM 241 CB ILE A 16 -3.030 8.403 3.672 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.964 7.723 4.529 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.458 8.672 2.278 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.017 6.214 4.295 1.00 0.00 C ATOM 0 H ILE A 16 -4.655 10.706 2.877 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.528 9.603 5.411 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.902 7.755 3.584 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.976 8.108 4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.131 7.946 5.583 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.160 7.729 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.216 9.153 1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.590 9.325 2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.258 5.724 4.905 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.002 5.837 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.829 6.002 3.242 1.00 0.00 H new ATOM 256 N THR A 17 -1.292 10.793 4.656 1.00 0.00 N ATOM 257 CA THR A 17 -0.315 11.883 4.390 1.00 0.00 C ATOM 258 C THR A 17 0.846 11.385 3.532 1.00 0.00 C ATOM 259 O THR A 17 1.055 10.201 3.365 1.00 0.00 O ATOM 260 CB THR A 17 0.178 12.344 5.756 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.723 11.900 6.761 1.00 0.00 O ATOM 262 CG2 THR A 17 0.245 13.870 5.758 1.00 0.00 C ATOM 0 H THR A 17 -0.988 10.071 5.310 1.00 0.00 H new ATOM 0 HA THR A 17 -0.776 12.700 3.835 1.00 0.00 H new ATOM 0 HB THR A 17 1.165 11.929 5.959 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.405 12.195 7.639 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.596 14.217 6.730 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.933 14.205 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.747 14.278 5.564 1.00 0.00 H new ATOM 270 N CYS A 18 1.589 12.297 2.970 1.00 0.00 N ATOM 271 CA CYS A 18 2.732 11.911 2.098 1.00 0.00 C ATOM 272 C CYS A 18 4.065 12.354 2.721 1.00 0.00 C ATOM 273 O CYS A 18 4.313 13.536 2.857 1.00 0.00 O ATOM 274 CB CYS A 18 2.472 12.675 0.808 1.00 0.00 C ATOM 275 SG CYS A 18 3.850 12.436 -0.339 1.00 0.00 S ATOM 0 H CYS A 18 1.452 13.302 3.079 1.00 0.00 H new ATOM 0 HA CYS A 18 2.805 10.833 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.544 12.330 0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.346 13.736 1.023 1.00 0.00 H new ATOM 0 HG CYS A 18 3.620 11.394 -1.082 1.00 0.00 H new ATOM 280 N PRO A 19 4.888 11.396 3.079 1.00 0.00 N ATOM 281 CA PRO A 19 6.207 11.706 3.688 1.00 0.00 C ATOM 282 C PRO A 19 7.143 12.388 2.676 1.00 0.00 C ATOM 283 O PRO A 19 8.266 12.726 2.997 1.00 0.00 O ATOM 284 CB PRO A 19 6.738 10.316 4.058 1.00 0.00 C ATOM 285 CG PRO A 19 5.701 9.259 3.634 1.00 0.00 C ATOM 286 CD PRO A 19 4.548 9.963 2.910 1.00 0.00 C ATOM 0 HA PRO A 19 6.139 12.392 4.532 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.690 10.131 3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.922 10.255 5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.162 8.519 2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.328 8.724 4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.496 9.680 1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.582 9.720 3.353 1.00 0.00 H new ATOM 294 N LYS A 20 6.706 12.579 1.459 1.00 0.00 N ATOM 295 CA LYS A 20 7.592 13.223 0.443 1.00 0.00 C ATOM 296 C LYS A 20 7.271 14.714 0.295 1.00 0.00 C ATOM 297 O LYS A 20 8.057 15.564 0.668 1.00 0.00 O ATOM 298 CB LYS A 20 7.294 12.484 -0.862 1.00 0.00 C ATOM 299 CG LYS A 20 8.602 12.211 -1.606 1.00 0.00 C ATOM 300 CD LYS A 20 8.457 12.638 -3.067 1.00 0.00 C ATOM 301 CE LYS A 20 9.337 13.860 -3.332 1.00 0.00 C ATOM 302 NZ LYS A 20 9.141 14.169 -4.775 1.00 0.00 N ATOM 0 H LYS A 20 5.778 12.318 1.125 1.00 0.00 H new ATOM 0 HA LYS A 20 8.642 13.161 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.781 11.546 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.627 13.080 -1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.420 12.756 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.851 11.151 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.745 11.819 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.415 12.872 -3.287 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.043 14.702 -2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.383 13.648 -3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.714 14.998 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.435 13.352 -5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.137 14.373 -4.953 1.00 0.00 H new ATOM 316 N CYS A 21 6.135 15.044 -0.257 1.00 0.00 N ATOM 317 CA CYS A 21 5.792 16.486 -0.435 1.00 0.00 C ATOM 318 C CYS A 21 4.898 16.982 0.709 1.00 0.00 C ATOM 319 O CYS A 21 4.687 18.167 0.870 1.00 0.00 O ATOM 320 CB CYS A 21 5.069 16.568 -1.784 1.00 0.00 C ATOM 321 SG CYS A 21 3.383 15.935 -1.629 1.00 0.00 S ATOM 0 H CYS A 21 5.433 14.383 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 21 6.679 17.120 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.047 17.601 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.614 15.992 -2.532 1.00 0.00 H new ATOM 0 HG CYS A 21 3.413 14.745 -1.107 1.00 0.00 H new ATOM 326 N GLY A 22 4.383 16.091 1.514 1.00 0.00 N ATOM 327 CA GLY A 22 3.522 16.529 2.653 1.00 0.00 C ATOM 328 C GLY A 22 2.050 16.550 2.234 1.00 0.00 C ATOM 329 O GLY A 22 1.215 17.114 2.911 1.00 0.00 O ATOM 0 H GLY A 22 4.520 15.083 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.656 15.854 3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.826 17.521 2.986 1.00 0.00 H new ATOM 333 N ASN A 23 1.725 15.940 1.131 1.00 0.00 N ATOM 334 CA ASN A 23 0.303 15.927 0.679 1.00 0.00 C ATOM 335 C ASN A 23 -0.604 15.466 1.824 1.00 0.00 C ATOM 336 O ASN A 23 -0.140 15.117 2.891 1.00 0.00 O ATOM 337 CB ASN A 23 0.259 14.925 -0.474 1.00 0.00 C ATOM 338 CG ASN A 23 -1.102 15.007 -1.167 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.731 13.998 -1.414 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.584 16.175 -1.493 1.00 0.00 N ATOM 0 H ASN A 23 2.380 15.450 0.522 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.043 16.914 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.056 15.139 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.429 13.915 -0.100 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.490 16.241 -1.956 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.054 17.021 -1.285 1.00 0.00 H new ATOM 347 N ASP A 24 -1.892 15.462 1.613 1.00 0.00 N ATOM 348 CA ASP A 24 -2.819 15.021 2.696 1.00 0.00 C ATOM 349 C ASP A 24 -3.668 13.836 2.225 1.00 0.00 C ATOM 350 O ASP A 24 -4.475 13.306 2.964 1.00 0.00 O ATOM 351 CB ASP A 24 -3.703 16.237 2.982 1.00 0.00 C ATOM 352 CG ASP A 24 -3.238 16.915 4.274 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.330 16.393 4.901 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.797 17.945 4.613 1.00 0.00 O ATOM 0 H ASP A 24 -2.342 15.744 0.742 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.283 14.689 3.585 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.652 16.940 2.151 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.744 15.929 3.075 1.00 0.00 H new ATOM 359 N THR A 25 -3.488 13.406 1.007 1.00 0.00 N ATOM 360 CA THR A 25 -4.285 12.247 0.508 1.00 0.00 C ATOM 361 C THR A 25 -3.464 11.414 -0.478 1.00 0.00 C ATOM 362 O THR A 25 -2.413 11.821 -0.929 1.00 0.00 O ATOM 363 CB THR A 25 -5.492 12.852 -0.202 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.121 13.798 0.651 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.479 11.739 -0.556 1.00 0.00 C ATOM 0 H THR A 25 -2.828 13.803 0.338 1.00 0.00 H new ATOM 0 HA THR A 25 -4.579 11.586 1.323 1.00 0.00 H new ATOM 0 HB THR A 25 -5.167 13.353 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.895 14.187 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.343 12.167 -1.064 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.993 11.017 -1.213 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.805 11.238 0.356 1.00 0.00 H new ATOM 373 N ALA A 26 -3.942 10.247 -0.812 1.00 0.00 N ATOM 374 CA ALA A 26 -3.191 9.378 -1.770 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.298 -2.359 1.00 0.00 C ATOM 376 O ALA A 26 -5.080 7.898 -1.750 1.00 0.00 O ATOM 377 CB ALA A 26 -2.093 8.734 -0.921 1.00 0.00 C ATOM 0 H ALA A 26 -4.818 9.856 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.794 9.943 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.489 8.076 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.459 9.512 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.547 8.155 -0.117 1.00 0.00 H new ATOM 383 N TYR A 27 -3.780 7.788 -3.521 1.00 0.00 N ATOM 384 CA TYR A 27 -4.612 6.699 -4.113 1.00 0.00 C ATOM 385 C TYR A 27 -4.238 5.399 -3.409 1.00 0.00 C ATOM 386 O TYR A 27 -3.104 5.214 -3.016 1.00 0.00 O ATOM 387 CB TYR A 27 -4.222 6.623 -5.588 1.00 0.00 C ATOM 388 CG TYR A 27 -4.270 7.990 -6.225 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.476 8.486 -6.737 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.105 8.755 -6.316 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.511 9.750 -7.339 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.136 10.015 -6.917 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.340 10.515 -7.429 1.00 0.00 C ATOM 394 OH TYR A 27 -4.372 11.760 -8.025 1.00 0.00 O ATOM 0 H TYR A 27 -2.978 8.077 -4.081 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.682 6.874 -4.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.219 6.208 -5.683 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.898 5.948 -6.113 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.377 7.895 -6.668 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.177 8.371 -5.920 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.440 10.135 -7.734 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.233 10.603 -6.987 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.476 12.156 -8.003 1.00 0.00 H new ATOM 404 N TRP A 28 -5.158 4.500 -3.216 1.00 0.00 N ATOM 405 CA TRP A 28 -4.782 3.250 -2.504 1.00 0.00 C ATOM 406 C TRP A 28 -5.355 2.003 -3.169 1.00 0.00 C ATOM 407 O TRP A 28 -6.445 1.996 -3.703 1.00 0.00 O ATOM 408 CB TRP A 28 -5.374 3.392 -1.109 1.00 0.00 C ATOM 409 CG TRP A 28 -6.863 3.308 -1.199 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.691 4.356 -1.412 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.712 2.129 -1.095 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.996 3.896 -1.440 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.060 2.529 -1.251 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.445 0.765 -0.882 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.107 1.608 -1.197 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.495 -0.165 -0.827 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.824 0.256 -0.985 1.00 0.00 C ATOM 0 H TRP A 28 -6.132 4.571 -3.512 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.699 3.126 -2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.992 2.607 -0.457 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.077 4.344 -0.670 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.384 5.384 -1.539 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.811 4.493 -1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.425 0.431 -0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.128 1.938 -1.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.279 -1.210 -0.662 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.628 -0.464 -0.943 1.00 0.00 H new ATOM 428 N TRP A 29 -4.618 0.938 -3.089 1.00 0.00 N ATOM 429 CA TRP A 29 -5.071 -0.358 -3.654 1.00 0.00 C ATOM 430 C TRP A 29 -4.261 -1.465 -2.984 1.00 0.00 C ATOM 431 O TRP A 29 -3.314 -1.196 -2.272 1.00 0.00 O ATOM 432 CB TRP A 29 -4.794 -0.281 -5.155 1.00 0.00 C ATOM 433 CG TRP A 29 -3.330 -0.120 -5.398 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.489 -1.120 -5.740 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.526 1.091 -5.333 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.216 -0.599 -5.895 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.189 0.763 -5.653 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.826 2.430 -5.030 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.184 1.729 -5.673 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.817 3.406 -5.048 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.499 3.058 -5.370 1.00 0.00 C ATOM 0 H TRP A 29 -3.700 0.910 -2.646 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.128 -0.564 -3.485 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.155 -1.185 -5.646 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.337 0.558 -5.591 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.765 -2.156 -5.871 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.399 -1.151 -6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.839 2.710 -4.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.830 1.453 -5.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.059 4.432 -4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.272 3.814 -5.384 1.00 0.00 H new ATOM 452 N GLU A 30 -4.615 -2.698 -3.174 1.00 0.00 N ATOM 453 CA GLU A 30 -3.841 -3.779 -2.507 1.00 0.00 C ATOM 454 C GLU A 30 -2.936 -4.490 -3.518 1.00 0.00 C ATOM 455 O GLU A 30 -3.174 -4.459 -4.709 1.00 0.00 O ATOM 456 CB GLU A 30 -4.892 -4.741 -1.951 1.00 0.00 C ATOM 457 CG GLU A 30 -5.815 -5.203 -3.081 1.00 0.00 C ATOM 458 CD GLU A 30 -7.210 -4.613 -2.870 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.349 -3.408 -3.001 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.117 -5.377 -2.579 1.00 0.00 O ATOM 0 H GLU A 30 -5.396 -3.006 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.191 -3.393 -1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.405 -5.601 -1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.473 -4.249 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.416 -4.886 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.868 -6.292 -3.101 1.00 0.00 H new ATOM 622 N ILE A 42 -0.976 -2.808 0.938 1.00 0.00 N ATOM 623 CA ILE A 42 -1.722 -1.733 0.224 1.00 0.00 C ATOM 624 C ILE A 42 -0.774 -0.583 -0.117 1.00 0.00 C ATOM 625 O ILE A 42 -0.134 -0.017 0.747 1.00 0.00 O ATOM 626 CB ILE A 42 -2.799 -1.268 1.209 1.00 0.00 C ATOM 627 CG1 ILE A 42 -3.970 -2.250 1.186 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.301 0.127 0.814 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.810 -3.263 2.322 1.00 0.00 C ATOM 0 HA ILE A 42 -2.157 -2.082 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.372 -1.228 2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.912 -1.712 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.007 -2.766 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.067 0.451 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.469 0.832 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.724 0.091 -0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.645 -3.963 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.876 -3.809 2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.795 -2.739 3.278 1.00 0.00 H new ATOM 641 N PHE A 43 -0.683 -0.224 -1.365 1.00 0.00 N ATOM 642 CA PHE A 43 0.218 0.897 -1.744 1.00 0.00 C ATOM 643 C PHE A 43 -0.571 2.208 -1.750 1.00 0.00 C ATOM 644 O PHE A 43 -1.693 2.268 -2.215 1.00 0.00 O ATOM 645 CB PHE A 43 0.724 0.545 -3.142 1.00 0.00 C ATOM 646 CG PHE A 43 1.814 -0.494 -3.030 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.493 -1.806 -2.662 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.145 -0.146 -3.291 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.503 -2.770 -2.554 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.155 -1.110 -3.184 1.00 0.00 C ATOM 651 CZ PHE A 43 3.833 -2.422 -2.816 1.00 0.00 C ATOM 0 H PHE A 43 -1.191 -0.656 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 43 1.046 1.030 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.095 0.165 -3.753 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.105 1.437 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.466 -2.075 -2.461 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.393 0.866 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.256 -3.782 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.182 -0.842 -3.385 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.612 -3.166 -2.734 1.00 0.00 H new ATOM 661 N TYR A 44 -0.001 3.252 -1.215 1.00 0.00 N ATOM 662 CA TYR A 44 -0.724 4.554 -1.163 1.00 0.00 C ATOM 663 C TYR A 44 -0.015 5.609 -2.012 1.00 0.00 C ATOM 664 O TYR A 44 1.016 6.119 -1.630 1.00 0.00 O ATOM 665 CB TYR A 44 -0.647 4.973 0.295 1.00 0.00 C ATOM 666 CG TYR A 44 -1.651 4.221 1.123 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.976 4.094 0.696 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.253 3.674 2.344 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.901 3.414 1.497 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.176 3.000 3.147 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.503 2.869 2.724 1.00 0.00 C ATOM 672 OH TYR A 44 -4.418 2.205 3.514 1.00 0.00 O ATOM 0 H TYR A 44 0.936 3.260 -0.811 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.743 4.460 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.357 4.789 0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.829 6.044 0.380 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.285 4.519 -0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.228 3.772 2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.924 3.309 1.168 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.866 2.581 4.093 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.977 1.888 4.330 1.00 0.00 H new ATOM 682 N LYS A 45 -0.563 5.961 -3.139 1.00 0.00 N ATOM 683 CA LYS A 45 0.092 7.007 -3.983 1.00 0.00 C ATOM 684 C LYS A 45 -0.464 8.395 -3.654 1.00 0.00 C ATOM 685 O LYS A 45 -1.590 8.718 -3.968 1.00 0.00 O ATOM 686 CB LYS A 45 -0.221 6.634 -5.434 1.00 0.00 C ATOM 687 CG LYS A 45 1.062 6.219 -6.149 1.00 0.00 C ATOM 688 CD LYS A 45 0.875 6.366 -7.660 1.00 0.00 C ATOM 689 CE LYS A 45 2.244 6.482 -8.336 1.00 0.00 C ATOM 690 NZ LYS A 45 2.947 7.569 -7.599 1.00 0.00 N ATOM 0 H LYS A 45 -1.430 5.576 -3.514 1.00 0.00 H new ATOM 0 HA LYS A 45 1.166 7.046 -3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.944 5.819 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.676 7.481 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.894 6.837 -5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.311 5.187 -5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.334 5.506 -8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.274 7.249 -7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.795 5.544 -8.275 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.143 6.724 -9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.619 8.042 -8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.251 8.261 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.462 7.164 -6.791 1.00 0.00 H new ATOM 704 N CYS A 46 0.325 9.222 -3.025 1.00 0.00 N ATOM 705 CA CYS A 46 -0.144 10.594 -2.681 1.00 0.00 C ATOM 706 C CYS A 46 -0.748 11.259 -3.923 1.00 0.00 C ATOM 707 O CYS A 46 -0.444 10.903 -5.044 1.00 0.00 O ATOM 708 CB CYS A 46 1.128 11.309 -2.194 1.00 0.00 C ATOM 709 SG CYS A 46 1.146 13.057 -2.682 1.00 0.00 S ATOM 0 H CYS A 46 1.278 9.006 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.927 10.617 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.195 11.234 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.006 10.808 -2.603 1.00 0.00 H new ATOM 0 HG CYS A 46 2.146 13.658 -2.108 1.00 0.00 H new ATOM 715 N THR A 47 -1.605 12.221 -3.725 1.00 0.00 N ATOM 716 CA THR A 47 -2.236 12.912 -4.888 1.00 0.00 C ATOM 717 C THR A 47 -1.621 14.300 -5.082 1.00 0.00 C ATOM 718 O THR A 47 -2.308 15.302 -5.056 1.00 0.00 O ATOM 719 CB THR A 47 -3.719 13.030 -4.524 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.890 14.078 -3.581 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.208 11.712 -3.920 1.00 0.00 C ATOM 0 H THR A 47 -1.897 12.560 -2.808 1.00 0.00 H new ATOM 0 HA THR A 47 -2.086 12.367 -5.820 1.00 0.00 H new ATOM 0 HB THR A 47 -4.297 13.249 -5.422 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.703 14.939 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.263 11.799 -3.662 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.077 10.909 -4.645 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.632 11.488 -3.022 1.00 0.00 H new ATOM 729 N LYS A 48 -0.333 14.369 -5.279 1.00 0.00 N ATOM 730 CA LYS A 48 0.319 15.696 -5.476 1.00 0.00 C ATOM 731 C LYS A 48 1.684 15.526 -6.146 1.00 0.00 C ATOM 732 O LYS A 48 1.895 15.951 -7.263 1.00 0.00 O ATOM 733 CB LYS A 48 0.483 16.270 -4.069 1.00 0.00 C ATOM 734 CG LYS A 48 1.160 17.639 -4.154 1.00 0.00 C ATOM 735 CD LYS A 48 0.114 18.707 -4.473 1.00 0.00 C ATOM 736 CE LYS A 48 0.783 19.878 -5.198 1.00 0.00 C ATOM 737 NZ LYS A 48 0.151 21.097 -4.622 1.00 0.00 N ATOM 0 H LYS A 48 0.295 13.566 -5.312 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.269 16.350 -6.119 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.490 16.363 -3.587 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.080 15.594 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.655 17.870 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.931 17.628 -4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.675 18.284 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.357 19.056 -3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.861 19.878 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.622 19.820 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.558 21.943 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.874 21.072 -4.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.327 21.128 -3.597 1.00 0.00 H new ATOM 751 N CYS A 49 2.615 14.911 -5.468 1.00 0.00 N ATOM 752 CA CYS A 49 3.968 14.720 -6.066 1.00 0.00 C ATOM 753 C CYS A 49 4.039 13.382 -6.805 1.00 0.00 C ATOM 754 O CYS A 49 4.843 13.196 -7.695 1.00 0.00 O ATOM 755 CB CYS A 49 4.934 14.733 -4.883 1.00 0.00 C ATOM 756 SG CYS A 49 4.713 13.225 -3.909 1.00 0.00 S ATOM 0 H CYS A 49 2.498 14.533 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 49 4.208 15.495 -6.794 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.962 14.801 -5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.753 15.610 -4.262 1.00 0.00 H new ATOM 0 HG CYS A 49 3.487 13.160 -3.481 1.00 0.00 H new ATOM 762 N GLY A 50 3.199 12.454 -6.445 1.00 0.00 N ATOM 763 CA GLY A 50 3.214 11.132 -7.128 1.00 0.00 C ATOM 764 C GLY A 50 4.174 10.184 -6.406 1.00 0.00 C ATOM 765 O GLY A 50 5.125 9.695 -6.983 1.00 0.00 O ATOM 0 H GLY A 50 2.502 12.554 -5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.210 10.708 -7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.521 11.253 -8.167 1.00 0.00 H new ATOM 769 N HIS A 51 3.928 9.905 -5.156 1.00 0.00 N ATOM 770 CA HIS A 51 4.822 8.973 -4.414 1.00 0.00 C ATOM 771 C HIS A 51 3.968 7.894 -3.759 1.00 0.00 C ATOM 772 O HIS A 51 2.887 8.166 -3.277 1.00 0.00 O ATOM 773 CB HIS A 51 5.512 9.828 -3.352 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.928 -2.355 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.028 7.896 -2.741 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.150 8.887 -0.982 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.459 7.284 -1.624 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.955 7.848 -0.524 1.00 0.00 N ATOM 0 H HIS A 51 3.148 10.281 -4.617 1.00 0.00 H new ATOM 0 HA HIS A 51 5.551 8.482 -5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.244 10.488 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.783 10.464 -2.850 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.583 9.558 -0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.131 6.439 -1.618 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.124 7.576 0.444 1.00 0.00 H new ATOM 786 N THR A 52 4.418 6.673 -3.739 1.00 0.00 N ATOM 787 CA THR A 52 3.578 5.622 -3.111 1.00 0.00 C ATOM 788 C THR A 52 4.396 4.728 -2.177 1.00 0.00 C ATOM 789 O THR A 52 5.510 4.341 -2.472 1.00 0.00 O ATOM 790 CB THR A 52 2.971 4.834 -4.282 1.00 0.00 C ATOM 791 OG1 THR A 52 1.618 4.533 -3.976 1.00 0.00 O ATOM 792 CG2 THR A 52 3.731 3.527 -4.529 1.00 0.00 C ATOM 0 H THR A 52 5.311 6.362 -4.121 1.00 0.00 H new ATOM 0 HA THR A 52 2.801 6.051 -2.478 1.00 0.00 H new ATOM 0 HB THR A 52 3.039 5.444 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.360 3.699 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.276 2.994 -5.364 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.772 3.750 -4.765 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.687 2.906 -3.634 1.00 0.00 H new ATOM 800 N TRP A 53 3.824 4.387 -1.058 1.00 0.00 N ATOM 801 CA TRP A 53 4.524 3.501 -0.089 1.00 0.00 C ATOM 802 C TRP A 53 3.659 2.258 0.152 1.00 0.00 C ATOM 803 O TRP A 53 2.934 1.831 -0.725 1.00 0.00 O ATOM 804 CB TRP A 53 4.682 4.344 1.183 1.00 0.00 C ATOM 805 CG TRP A 53 3.390 5.027 1.508 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.523 4.628 2.467 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.807 6.221 0.901 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.446 5.494 2.484 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.573 6.490 1.538 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.221 7.085 -0.132 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.780 7.575 1.165 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.420 8.179 -0.507 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.201 8.419 0.143 1.00 0.00 C ATOM 0 H TRP A 53 2.893 4.687 -0.771 1.00 0.00 H new ATOM 0 HA TRP A 53 5.496 3.152 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.986 3.709 2.015 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.469 5.085 1.043 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.652 3.773 3.114 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.653 5.407 3.119 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.158 6.907 -0.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.158 7.759 1.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.745 8.837 -1.299 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.589 9.259 -0.150 1.00 0.00 H new ATOM 824 N ARG A 54 3.712 1.668 1.314 1.00 0.00 N ATOM 825 CA ARG A 54 2.870 0.457 1.553 1.00 0.00 C ATOM 826 C ARG A 54 2.208 0.512 2.932 1.00 0.00 C ATOM 827 O ARG A 54 2.721 1.106 3.859 1.00 0.00 O ATOM 828 CB ARG A 54 3.827 -0.733 1.457 1.00 0.00 C ATOM 829 CG ARG A 54 5.009 -0.536 2.407 1.00 0.00 C ATOM 830 CD ARG A 54 6.308 -0.882 1.674 1.00 0.00 C ATOM 831 NE ARG A 54 7.395 -0.562 2.639 1.00 0.00 N ATOM 832 CZ ARG A 54 8.641 -0.781 2.316 1.00 0.00 C ATOM 833 NH1 ARG A 54 9.323 0.137 1.688 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.204 -1.919 2.619 1.00 0.00 N ATOM 0 H ARG A 54 4.292 1.964 2.099 1.00 0.00 H new ATOM 0 HA ARG A 54 2.060 0.383 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.300 -1.654 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.187 -0.838 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.040 0.495 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.894 -1.170 3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.331 -1.934 1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.410 -0.301 0.758 1.00 0.00 H new ATOM 0 HE ARG A 54 7.166 -0.171 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.883 1.026 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.296 -0.034 1.436 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.671 -2.638 3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.177 -2.090 2.366 1.00 0.00 H new