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 157:sc= -0.329! USER MOD Set 1.2: A 21 CYS SG : rot -56:sc= -1.42! USER MOD Set 1.3: A 23 ASN : amide:sc= -5.29! C(o=-14!,f=-17!) USER MOD Set 1.4: A 46 CYS SG : rot 23:sc= -4.68! USER MOD Set 1.5: A 47 THR OG1 : rot 66:sc= 0.669 USER MOD Set 1.6: A 49 CYS SG : rot -56:sc= -1.72! USER MOD Set 1.7: A 51 HIS : no HD1:sc= -1.01 K(o=-14,f=-15) USER MOD Single : A 13 THR OG1 : rot -36:sc= 0.493 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= -0.285 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= -2.43 USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 13 -9.293 7.377 -3.924 1.00 0.00 N ATOM 188 CA THR A 13 -8.176 7.808 -3.038 1.00 0.00 C ATOM 189 C THR A 13 -8.603 7.754 -1.571 1.00 0.00 C ATOM 190 O THR A 13 -9.773 7.794 -1.248 1.00 0.00 O ATOM 191 CB THR A 13 -7.867 9.248 -3.446 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.078 9.986 -3.532 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.163 9.259 -4.804 1.00 0.00 C ATOM 0 HA THR A 13 -7.307 7.159 -3.141 1.00 0.00 H new ATOM 0 HB THR A 13 -7.216 9.703 -2.700 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.788 9.410 -3.886 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.944 10.287 -5.092 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.233 8.695 -4.736 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.810 8.802 -5.553 1.00 0.00 H new ATOM 201 N THR A 14 -7.654 7.674 -0.682 1.00 0.00 N ATOM 202 CA THR A 14 -7.985 7.630 0.770 1.00 0.00 C ATOM 203 C THR A 14 -7.309 8.802 1.476 1.00 0.00 C ATOM 204 O THR A 14 -6.322 9.333 1.007 1.00 0.00 O ATOM 205 CB THR A 14 -7.420 6.300 1.273 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.735 6.144 2.649 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.901 6.287 1.092 1.00 0.00 C ATOM 0 H THR A 14 -6.658 7.637 -0.899 1.00 0.00 H new ATOM 0 HA THR A 14 -9.056 7.704 0.960 1.00 0.00 H new ATOM 0 HB THR A 14 -7.859 5.481 0.704 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.375 5.292 2.972 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.500 5.339 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.659 6.407 0.036 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.460 7.106 1.660 1.00 0.00 H new ATOM 215 N LYS A 15 -7.826 9.218 2.596 1.00 0.00 N ATOM 216 CA LYS A 15 -7.199 10.362 3.308 1.00 0.00 C ATOM 217 C LYS A 15 -5.969 9.890 4.081 1.00 0.00 C ATOM 218 O LYS A 15 -6.066 9.214 5.086 1.00 0.00 O ATOM 219 CB LYS A 15 -8.276 10.880 4.264 1.00 0.00 C ATOM 220 CG LYS A 15 -9.443 11.458 3.461 1.00 0.00 C ATOM 221 CD LYS A 15 -8.974 12.698 2.697 1.00 0.00 C ATOM 222 CE LYS A 15 -9.526 13.955 3.371 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.780 14.270 2.634 1.00 0.00 N ATOM 0 H LYS A 15 -8.649 8.819 3.046 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.862 11.140 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.628 10.071 4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.858 11.645 4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.824 10.711 2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.264 11.719 4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.885 12.734 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.313 12.650 1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.723 13.781 4.429 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.815 14.779 3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.217 15.122 3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.561 14.438 1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.440 13.471 2.715 1.00 0.00 H new ATOM 237 N ILE A 16 -4.813 10.257 3.614 1.00 0.00 N ATOM 238 CA ILE A 16 -3.551 9.860 4.295 1.00 0.00 C ATOM 239 C ILE A 16 -2.513 10.955 4.058 1.00 0.00 C ATOM 240 O ILE A 16 -2.789 11.931 3.397 1.00 0.00 O ATOM 241 CB ILE A 16 -3.135 8.542 3.632 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.142 7.809 4.535 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.482 8.821 2.275 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.169 6.313 4.214 1.00 0.00 C ATOM 0 H ILE A 16 -4.685 10.824 2.776 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.657 9.732 5.372 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.020 7.923 3.481 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.138 8.206 4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.397 7.972 5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.190 7.879 1.811 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.192 9.338 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.599 9.445 2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.461 5.790 4.857 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.172 5.922 4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.893 6.160 3.171 1.00 0.00 H new ATOM 256 N THR A 17 -1.329 10.827 4.580 1.00 0.00 N ATOM 257 CA THR A 17 -0.333 11.907 4.344 1.00 0.00 C ATOM 258 C THR A 17 0.856 11.401 3.530 1.00 0.00 C ATOM 259 O THR A 17 1.057 10.214 3.358 1.00 0.00 O ATOM 260 CB THR A 17 0.116 12.369 5.725 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.833 11.957 6.698 1.00 0.00 O ATOM 262 CG2 THR A 17 0.224 13.892 5.719 1.00 0.00 C ATOM 0 H THR A 17 -1.011 10.041 5.147 1.00 0.00 H new ATOM 0 HA THR A 17 -0.770 12.723 3.768 1.00 0.00 H new ATOM 0 HB THR A 17 1.084 11.931 5.969 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.541 12.254 7.585 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.545 14.238 6.702 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.952 14.202 4.970 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.748 14.325 5.481 1.00 0.00 H new ATOM 270 N CYS A 18 1.635 12.311 3.016 1.00 0.00 N ATOM 271 CA CYS A 18 2.811 11.925 2.191 1.00 0.00 C ATOM 272 C CYS A 18 4.106 12.447 2.833 1.00 0.00 C ATOM 273 O CYS A 18 4.306 13.643 2.919 1.00 0.00 O ATOM 274 CB CYS A 18 2.557 12.622 0.860 1.00 0.00 C ATOM 275 SG CYS A 18 3.986 12.423 -0.231 1.00 0.00 S ATOM 0 H CYS A 18 1.505 13.316 3.134 1.00 0.00 H new ATOM 0 HA CYS A 18 2.928 10.846 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.668 12.205 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.362 13.681 1.027 1.00 0.00 H new ATOM 0 HG CYS A 18 3.611 12.563 -1.468 1.00 0.00 H new ATOM 280 N PRO A 19 4.950 11.539 3.267 1.00 0.00 N ATOM 281 CA PRO A 19 6.231 11.930 3.902 1.00 0.00 C ATOM 282 C PRO A 19 7.160 12.624 2.896 1.00 0.00 C ATOM 283 O PRO A 19 8.235 13.071 3.242 1.00 0.00 O ATOM 284 CB PRO A 19 6.814 10.580 4.338 1.00 0.00 C ATOM 285 CG PRO A 19 5.838 9.462 3.927 1.00 0.00 C ATOM 286 CD PRO A 19 4.671 10.088 3.153 1.00 0.00 C ATOM 0 HA PRO A 19 6.107 12.639 4.721 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.787 10.421 3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.970 10.567 5.417 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.348 8.723 3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.469 8.939 4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.651 9.759 2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.707 9.825 3.589 1.00 0.00 H new ATOM 294 N LYS A 20 6.765 12.708 1.653 1.00 0.00 N ATOM 295 CA LYS A 20 7.640 13.362 0.637 1.00 0.00 C ATOM 296 C LYS A 20 7.274 14.841 0.467 1.00 0.00 C ATOM 297 O LYS A 20 8.040 15.719 0.812 1.00 0.00 O ATOM 298 CB LYS A 20 7.380 12.594 -0.659 1.00 0.00 C ATOM 299 CG LYS A 20 8.589 11.715 -0.984 1.00 0.00 C ATOM 300 CD LYS A 20 9.169 12.127 -2.338 1.00 0.00 C ATOM 301 CE LYS A 20 10.525 11.449 -2.542 1.00 0.00 C ATOM 302 NZ LYS A 20 11.093 12.084 -3.764 1.00 0.00 N ATOM 0 H LYS A 20 5.877 12.353 1.298 1.00 0.00 H new ATOM 0 HA LYS A 20 8.690 13.337 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.487 11.978 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.194 13.291 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.346 11.817 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.294 10.666 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.486 11.845 -3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.282 13.210 -2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.175 11.600 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.413 10.373 -2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.025 11.670 -3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.456 11.918 -4.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.195 13.107 -3.608 1.00 0.00 H new ATOM 316 N CYS A 21 6.120 15.128 -0.072 1.00 0.00 N ATOM 317 CA CYS A 21 5.731 16.556 -0.269 1.00 0.00 C ATOM 318 C CYS A 21 4.749 17.014 0.819 1.00 0.00 C ATOM 319 O CYS A 21 4.439 18.183 0.931 1.00 0.00 O ATOM 320 CB CYS A 21 5.088 16.611 -1.660 1.00 0.00 C ATOM 321 SG CYS A 21 3.426 15.900 -1.605 1.00 0.00 S ATOM 0 H CYS A 21 5.433 14.441 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 21 6.589 17.225 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.039 17.643 -2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.702 16.064 -2.375 1.00 0.00 H new ATOM 0 HG CYS A 21 3.488 14.686 -1.144 1.00 0.00 H new ATOM 326 N GLY A 22 4.273 16.109 1.633 1.00 0.00 N ATOM 327 CA GLY A 22 3.333 16.510 2.722 1.00 0.00 C ATOM 328 C GLY A 22 1.885 16.462 2.226 1.00 0.00 C ATOM 329 O GLY A 22 0.984 16.967 2.868 1.00 0.00 O ATOM 0 H GLY A 22 4.493 15.114 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.453 15.845 3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.573 17.516 3.065 1.00 0.00 H new ATOM 333 N ASN A 23 1.646 15.858 1.096 1.00 0.00 N ATOM 334 CA ASN A 23 0.248 15.782 0.577 1.00 0.00 C ATOM 335 C ASN A 23 -0.676 15.239 1.669 1.00 0.00 C ATOM 336 O ASN A 23 -0.260 14.486 2.527 1.00 0.00 O ATOM 337 CB ASN A 23 0.316 14.815 -0.607 1.00 0.00 C ATOM 338 CG ASN A 23 -1.045 14.739 -1.303 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.367 13.740 -1.914 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.861 15.756 -1.247 1.00 0.00 N ATOM 0 H ASN A 23 2.353 15.415 0.510 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.143 16.754 0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.077 15.146 -1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.612 13.825 -0.261 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.766 15.710 -1.715 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.594 16.597 -0.735 1.00 0.00 H new ATOM 347 N ASP A 24 -1.924 15.618 1.655 1.00 0.00 N ATOM 348 CA ASP A 24 -2.859 15.122 2.705 1.00 0.00 C ATOM 349 C ASP A 24 -3.701 13.957 2.176 1.00 0.00 C ATOM 350 O ASP A 24 -4.575 13.455 2.855 1.00 0.00 O ATOM 351 CB ASP A 24 -3.748 16.320 3.039 1.00 0.00 C ATOM 352 CG ASP A 24 -3.571 16.693 4.512 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.983 15.912 5.354 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.026 17.753 4.773 1.00 0.00 O ATOM 0 H ASP A 24 -2.336 16.247 0.966 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.328 14.747 3.580 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.488 17.167 2.405 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.792 16.079 2.837 1.00 0.00 H new ATOM 359 N THR A 25 -3.443 13.507 0.978 1.00 0.00 N ATOM 360 CA THR A 25 -4.238 12.366 0.440 1.00 0.00 C ATOM 361 C THR A 25 -3.400 11.501 -0.501 1.00 0.00 C ATOM 362 O THR A 25 -2.326 11.876 -0.926 1.00 0.00 O ATOM 363 CB THR A 25 -5.392 12.994 -0.334 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.057 13.945 0.486 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.369 11.897 -0.752 1.00 0.00 C ATOM 0 H THR A 25 -2.725 13.875 0.354 1.00 0.00 H new ATOM 0 HA THR A 25 -4.582 11.719 1.247 1.00 0.00 H new ATOM 0 HB THR A 25 -5.008 13.498 -1.221 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.797 14.348 -0.015 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.197 12.339 -1.306 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.855 11.173 -1.384 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.754 11.395 0.136 1.00 0.00 H new ATOM 373 N ALA A 26 -3.898 10.344 -0.830 1.00 0.00 N ATOM 374 CA ALA A 26 -3.153 9.435 -1.752 1.00 0.00 C ATOM 375 C ALA A 26 -4.090 8.362 -2.319 1.00 0.00 C ATOM 376 O ALA A 26 -5.113 8.054 -1.741 1.00 0.00 O ATOM 377 CB ALA A 26 -2.073 8.793 -0.880 1.00 0.00 C ATOM 0 H ALA A 26 -4.793 9.984 -0.500 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.732 9.968 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.478 8.108 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.427 9.570 -0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.543 8.244 -0.064 1.00 0.00 H new ATOM 383 N TYR A 27 -3.734 7.764 -3.427 1.00 0.00 N ATOM 384 CA TYR A 27 -4.595 6.684 -3.994 1.00 0.00 C ATOM 385 C TYR A 27 -4.327 5.410 -3.197 1.00 0.00 C ATOM 386 O TYR A 27 -3.293 5.281 -2.575 1.00 0.00 O ATOM 387 CB TYR A 27 -4.138 6.500 -5.443 1.00 0.00 C ATOM 388 CG TYR A 27 -4.350 7.771 -6.230 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.600 8.051 -6.792 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.287 8.661 -6.411 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.786 9.226 -7.533 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.469 9.830 -7.151 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.719 10.115 -7.713 1.00 0.00 C ATOM 394 OH TYR A 27 -4.899 11.272 -8.443 1.00 0.00 O ATOM 0 H TYR A 27 -2.890 7.975 -3.960 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.659 6.918 -3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.084 6.223 -5.466 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.692 5.683 -5.904 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.421 7.363 -6.655 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.322 8.443 -5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.751 9.446 -7.965 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.646 10.515 -7.290 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.059 11.776 -8.469 1.00 0.00 H new ATOM 404 N TRP A 28 -5.226 4.470 -3.183 1.00 0.00 N ATOM 405 CA TRP A 28 -4.945 3.244 -2.388 1.00 0.00 C ATOM 406 C TRP A 28 -5.487 1.982 -3.054 1.00 0.00 C ATOM 407 O TRP A 28 -6.581 1.952 -3.584 1.00 0.00 O ATOM 408 CB TRP A 28 -5.653 3.455 -1.053 1.00 0.00 C ATOM 409 CG TRP A 28 -7.130 3.492 -1.276 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.866 4.612 -1.451 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.061 2.374 -1.354 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.191 4.253 -1.629 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.360 2.884 -1.578 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.903 0.980 -1.253 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.466 2.041 -1.698 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.013 0.128 -1.372 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.293 0.658 -1.595 1.00 0.00 C ATOM 0 H TRP A 28 -6.120 4.492 -3.673 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.869 3.099 -2.286 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.398 2.651 -0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.320 4.386 -0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.483 5.622 -1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.949 4.918 -1.779 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.922 0.562 -1.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.449 2.455 -1.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.881 -0.941 -1.291 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.143 -0.002 -1.687 1.00 0.00 H new ATOM 428 N TRP A 29 -4.726 0.931 -2.988 1.00 0.00 N ATOM 429 CA TRP A 29 -5.157 -0.371 -3.558 1.00 0.00 C ATOM 430 C TRP A 29 -4.321 -1.468 -2.904 1.00 0.00 C ATOM 431 O TRP A 29 -3.366 -1.189 -2.208 1.00 0.00 O ATOM 432 CB TRP A 29 -4.889 -0.287 -5.061 1.00 0.00 C ATOM 433 CG TRP A 29 -3.429 -0.111 -5.296 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.575 -1.098 -5.641 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.641 1.105 -5.204 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.306 -0.562 -5.773 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.298 0.795 -5.512 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.960 2.436 -4.887 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.304 1.773 -5.504 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.965 3.421 -4.876 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.640 3.090 -5.184 1.00 0.00 C ATOM 0 H TRP A 29 -3.803 0.919 -2.554 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.209 -0.592 -3.381 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.241 -1.192 -5.555 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.441 0.547 -5.494 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.839 -2.135 -5.789 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.480 -1.101 -6.031 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.980 2.701 -4.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.717 1.514 -5.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.221 4.441 -4.629 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.123 3.854 -5.174 1.00 0.00 H new ATOM 452 N GLU A 30 -4.667 -2.703 -3.093 1.00 0.00 N ATOM 453 CA GLU A 30 -3.875 -3.784 -2.444 1.00 0.00 C ATOM 454 C GLU A 30 -3.014 -4.507 -3.483 1.00 0.00 C ATOM 455 O GLU A 30 -3.343 -4.554 -4.652 1.00 0.00 O ATOM 456 CB GLU A 30 -4.917 -4.735 -1.854 1.00 0.00 C ATOM 457 CG GLU A 30 -5.936 -5.108 -2.932 1.00 0.00 C ATOM 458 CD GLU A 30 -7.276 -4.437 -2.623 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.427 -3.275 -2.961 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.128 -5.099 -2.053 1.00 0.00 O ATOM 0 H GLU A 30 -5.455 -3.014 -3.662 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.196 -3.400 -1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.431 -5.633 -1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.420 -4.262 -1.011 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.577 -4.792 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.060 -6.190 -2.971 1.00 0.00 H new ATOM 622 N ILE A 42 -1.236 -2.854 1.078 1.00 0.00 N ATOM 623 CA ILE A 42 -1.926 -1.760 0.332 1.00 0.00 C ATOM 624 C ILE A 42 -0.928 -0.657 -0.028 1.00 0.00 C ATOM 625 O ILE A 42 -0.273 -0.100 0.830 1.00 0.00 O ATOM 626 CB ILE A 42 -2.979 -1.222 1.303 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.164 -2.192 1.373 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.463 0.156 0.833 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.045 -2.031 0.133 1.00 0.00 C ATOM 0 HA ILE A 42 -2.368 -2.112 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.536 -1.127 2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.802 -3.218 1.441 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.749 -2.000 2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.213 0.535 1.528 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.619 0.845 0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.901 0.068 -0.161 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.885 -2.724 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.421 -1.009 0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.458 -2.245 -0.760 1.00 0.00 H new ATOM 641 N PHE A 43 -0.815 -0.324 -1.283 1.00 0.00 N ATOM 642 CA PHE A 43 0.131 0.759 -1.671 1.00 0.00 C ATOM 643 C PHE A 43 -0.624 2.085 -1.732 1.00 0.00 C ATOM 644 O PHE A 43 -1.734 2.157 -2.224 1.00 0.00 O ATOM 645 CB PHE A 43 0.662 0.368 -3.049 1.00 0.00 C ATOM 646 CG PHE A 43 1.646 -0.768 -2.902 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.226 -1.996 -2.375 1.00 0.00 C ATOM 648 CD2 PHE A 43 2.978 -0.592 -3.291 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.141 -3.046 -2.235 1.00 0.00 C ATOM 650 CE2 PHE A 43 3.893 -1.642 -3.152 1.00 0.00 C ATOM 651 CZ PHE A 43 3.474 -2.869 -2.624 1.00 0.00 C ATOM 0 H PHE A 43 -1.332 -0.751 -2.052 1.00 0.00 H new ATOM 0 HA PHE A 43 0.948 0.879 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.162 0.069 -3.697 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.145 1.223 -3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.197 -2.133 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.301 0.355 -3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.819 -3.993 -1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.922 -1.506 -3.452 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.180 -3.680 -2.517 1.00 0.00 H new ATOM 661 N TYR A 44 -0.043 3.130 -1.219 1.00 0.00 N ATOM 662 CA TYR A 44 -0.738 4.445 -1.227 1.00 0.00 C ATOM 663 C TYR A 44 -0.038 5.432 -2.162 1.00 0.00 C ATOM 664 O TYR A 44 1.117 5.760 -1.972 1.00 0.00 O ATOM 665 CB TYR A 44 -0.626 4.943 0.210 1.00 0.00 C ATOM 666 CG TYR A 44 -1.551 4.165 1.111 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.849 3.849 0.695 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.109 3.780 2.379 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.702 3.144 1.554 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.961 3.079 3.237 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.259 2.761 2.825 1.00 0.00 C ATOM 672 OH TYR A 44 -4.102 2.069 3.671 1.00 0.00 O ATOM 0 H TYR A 44 0.884 3.131 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.767 4.354 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.402 4.840 0.558 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.873 6.004 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.192 4.147 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.106 4.025 2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.703 2.896 1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.617 2.783 4.217 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.637 1.880 4.513 1.00 0.00 H new ATOM 682 N LYS A 45 -0.723 5.929 -3.155 1.00 0.00 N ATOM 683 CA LYS A 45 -0.071 6.915 -4.068 1.00 0.00 C ATOM 684 C LYS A 45 -0.519 8.338 -3.738 1.00 0.00 C ATOM 685 O LYS A 45 -1.624 8.743 -4.033 1.00 0.00 O ATOM 686 CB LYS A 45 -0.494 6.542 -5.485 1.00 0.00 C ATOM 687 CG LYS A 45 0.720 6.037 -6.262 1.00 0.00 C ATOM 688 CD LYS A 45 0.268 5.543 -7.632 1.00 0.00 C ATOM 689 CE LYS A 45 1.491 5.286 -8.516 1.00 0.00 C ATOM 690 NZ LYS A 45 0.957 4.599 -9.724 1.00 0.00 N ATOM 0 H LYS A 45 -1.693 5.700 -3.374 1.00 0.00 H new ATOM 0 HA LYS A 45 1.013 6.886 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.266 5.773 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.926 7.408 -5.987 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.453 6.836 -6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.208 5.231 -5.714 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.315 4.628 -7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.382 6.282 -8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.990 6.219 -8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.226 4.666 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.738 4.390 -10.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.494 3.711 -9.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.265 5.215 -10.197 1.00 0.00 H new ATOM 704 N CYS A 46 0.344 9.103 -3.138 1.00 0.00 N ATOM 705 CA CYS A 46 -0.012 10.510 -2.794 1.00 0.00 C ATOM 706 C CYS A 46 -0.598 11.210 -4.026 1.00 0.00 C ATOM 707 O CYS A 46 -0.121 11.047 -5.132 1.00 0.00 O ATOM 708 CB CYS A 46 1.323 11.140 -2.363 1.00 0.00 C ATOM 709 SG CYS A 46 1.330 12.929 -2.669 1.00 0.00 S ATOM 0 H CYS A 46 1.285 8.817 -2.869 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.765 10.590 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.494 10.948 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.143 10.671 -2.908 1.00 0.00 H new ATOM 0 HG CYS A 46 0.106 13.365 -2.722 1.00 0.00 H new ATOM 715 N THR A 47 -1.630 11.984 -3.839 1.00 0.00 N ATOM 716 CA THR A 47 -2.254 12.692 -4.993 1.00 0.00 C ATOM 717 C THR A 47 -1.629 14.078 -5.170 1.00 0.00 C ATOM 718 O THR A 47 -2.319 15.076 -5.249 1.00 0.00 O ATOM 719 CB THR A 47 -3.733 12.813 -4.625 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.886 13.784 -3.600 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.246 11.459 -4.130 1.00 0.00 C ATOM 0 H THR A 47 -2.070 12.158 -2.935 1.00 0.00 H new ATOM 0 HA THR A 47 -2.107 12.159 -5.933 1.00 0.00 H new ATOM 0 HB THR A 47 -4.304 13.118 -5.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.646 14.668 -3.948 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.300 11.543 -3.867 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.127 10.715 -4.917 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.677 11.153 -3.252 1.00 0.00 H new ATOM 729 N LYS A 48 -0.327 14.150 -5.239 1.00 0.00 N ATOM 730 CA LYS A 48 0.340 15.472 -5.415 1.00 0.00 C ATOM 731 C LYS A 48 1.694 15.292 -6.106 1.00 0.00 C ATOM 732 O LYS A 48 1.879 15.688 -7.240 1.00 0.00 O ATOM 733 CB LYS A 48 0.525 16.019 -4.000 1.00 0.00 C ATOM 734 CG LYS A 48 1.053 17.453 -4.073 1.00 0.00 C ATOM 735 CD LYS A 48 0.169 18.370 -3.227 1.00 0.00 C ATOM 736 CE LYS A 48 0.764 19.780 -3.207 1.00 0.00 C ATOM 737 NZ LYS A 48 0.604 20.245 -1.802 1.00 0.00 N ATOM 0 H LYS A 48 0.304 13.350 -5.181 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.245 16.150 -6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.423 15.996 -3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.222 15.391 -3.444 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.082 17.491 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.063 17.795 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.841 18.396 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.092 17.982 -2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.813 19.770 -3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.243 20.438 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.989 21.206 -1.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.405 20.251 -1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.116 19.603 -1.164 1.00 0.00 H new ATOM 751 N CYS A 49 2.643 14.698 -5.435 1.00 0.00 N ATOM 752 CA CYS A 49 3.981 14.496 -6.060 1.00 0.00 C ATOM 753 C CYS A 49 4.072 13.097 -6.675 1.00 0.00 C ATOM 754 O CYS A 49 4.997 12.788 -7.400 1.00 0.00 O ATOM 755 CB CYS A 49 4.983 14.657 -4.917 1.00 0.00 C ATOM 756 SG CYS A 49 4.894 13.220 -3.819 1.00 0.00 S ATOM 0 H CYS A 49 2.550 14.344 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 49 4.173 15.204 -6.866 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.992 14.759 -5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.768 15.568 -4.358 1.00 0.00 H new ATOM 0 HG CYS A 49 3.675 13.076 -3.390 1.00 0.00 H new ATOM 762 N GLY A 50 3.117 12.251 -6.400 1.00 0.00 N ATOM 763 CA GLY A 50 3.151 10.879 -6.978 1.00 0.00 C ATOM 764 C GLY A 50 3.992 9.960 -6.091 1.00 0.00 C ATOM 765 O GLY A 50 4.709 9.107 -6.575 1.00 0.00 O ATOM 0 H GLY A 50 2.316 12.451 -5.801 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.138 10.487 -7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.569 10.909 -7.984 1.00 0.00 H new ATOM 769 N HIS A 51 3.902 10.109 -4.796 1.00 0.00 N ATOM 770 CA HIS A 51 4.691 9.221 -3.898 1.00 0.00 C ATOM 771 C HIS A 51 3.921 7.921 -3.694 1.00 0.00 C ATOM 772 O HIS A 51 2.716 7.925 -3.564 1.00 0.00 O ATOM 773 CB HIS A 51 4.819 9.986 -2.580 1.00 0.00 C ATOM 774 CG HIS A 51 5.754 9.246 -1.661 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.659 8.306 -2.128 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.935 9.297 -0.300 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.338 7.834 -1.066 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.936 8.404 0.073 1.00 0.00 N ATOM 0 H HIS A 51 3.320 10.802 -4.325 1.00 0.00 H new ATOM 0 HA HIS A 51 5.671 8.970 -4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.195 10.992 -2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.840 10.093 -2.112 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.385 9.933 0.377 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.114 7.085 -1.127 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.287 8.224 1.014 1.00 0.00 H new ATOM 786 N THR A 52 4.592 6.807 -3.676 1.00 0.00 N ATOM 787 CA THR A 52 3.862 5.524 -3.491 1.00 0.00 C ATOM 788 C THR A 52 4.612 4.608 -2.524 1.00 0.00 C ATOM 789 O THR A 52 5.694 4.136 -2.810 1.00 0.00 O ATOM 790 CB THR A 52 3.804 4.899 -4.886 1.00 0.00 C ATOM 791 OG1 THR A 52 3.404 5.884 -5.828 1.00 0.00 O ATOM 792 CG2 THR A 52 2.797 3.747 -4.891 1.00 0.00 C ATOM 0 H THR A 52 5.604 6.728 -3.780 1.00 0.00 H new ATOM 0 HA THR A 52 2.870 5.677 -3.066 1.00 0.00 H new ATOM 0 HB THR A 52 4.789 4.518 -5.154 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.803 5.683 -6.700 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.757 3.303 -5.886 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.105 2.991 -4.168 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.810 4.125 -4.622 1.00 0.00 H new ATOM 800 N TRP A 53 4.036 4.339 -1.386 1.00 0.00 N ATOM 801 CA TRP A 53 4.705 3.439 -0.406 1.00 0.00 C ATOM 802 C TRP A 53 3.788 2.252 -0.099 1.00 0.00 C ATOM 803 O TRP A 53 2.953 1.886 -0.902 1.00 0.00 O ATOM 804 CB TRP A 53 4.949 4.298 0.839 1.00 0.00 C ATOM 805 CG TRP A 53 3.678 4.964 1.265 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.923 4.585 2.322 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.006 6.117 0.675 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.830 5.427 2.416 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.836 6.388 1.424 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.292 6.944 -0.426 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.982 7.439 1.092 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.432 8.004 -0.762 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.280 8.249 -0.003 1.00 0.00 C ATOM 0 H TRP A 53 3.130 4.704 -1.092 1.00 0.00 H new ATOM 0 HA TRP A 53 5.643 3.028 -0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.332 3.677 1.649 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.709 5.050 0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.139 3.760 2.984 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.107 5.348 3.131 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.178 6.764 -1.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.095 7.625 1.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.660 8.633 -1.610 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.623 9.065 -0.266 1.00 0.00 H new ATOM 824 N ARG A 54 3.931 1.640 1.044 1.00 0.00 N ATOM 825 CA ARG A 54 3.054 0.475 1.365 1.00 0.00 C ATOM 826 C ARG A 54 2.450 0.621 2.762 1.00 0.00 C ATOM 827 O ARG A 54 2.889 1.423 3.562 1.00 0.00 O ATOM 828 CB ARG A 54 3.975 -0.744 1.303 1.00 0.00 C ATOM 829 CG ARG A 54 4.254 -1.098 -0.159 1.00 0.00 C ATOM 830 CD ARG A 54 5.707 -0.763 -0.498 1.00 0.00 C ATOM 831 NE ARG A 54 6.515 -1.476 0.530 1.00 0.00 N ATOM 832 CZ ARG A 54 7.819 -1.434 0.482 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.458 -2.064 -0.464 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.483 -0.759 1.381 1.00 0.00 N ATOM 0 H ARG A 54 4.609 1.891 1.764 1.00 0.00 H new ATOM 0 HA ARG A 54 2.217 0.392 0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.910 -0.534 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.512 -1.590 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.065 -2.158 -0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.580 -0.544 -0.813 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.965 -1.096 -1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.883 0.312 -0.463 1.00 0.00 H new ATOM 0 HE ARG A 54 6.049 -1.998 1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.939 -2.590 -1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.477 -2.031 -0.501 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.983 -0.265 2.120 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.502 -0.726 1.344 1.00 0.00 H new