USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -117:sc= -0.914! (180deg=-2.01!) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.08 (180deg=1.06) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0179 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.261 -7.931 -0.988 1.00 0.00 N ATOM 14 CA CYS A 2 5.279 -6.482 -0.853 1.00 0.00 C ATOM 15 C CYS A 2 4.858 -5.814 -2.159 1.00 0.00 C ATOM 16 O CYS A 2 5.313 -6.190 -3.239 1.00 0.00 O ATOM 17 CB CYS A 2 6.665 -6.011 -0.418 1.00 0.00 C ATOM 18 SG CYS A 2 7.980 -6.173 -1.667 1.00 0.00 S ATOM 0 HA CYS A 2 4.562 -6.193 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.597 -4.964 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.959 -6.574 0.468 1.00 0.00 H new ATOM 23 N SER A 3 3.970 -4.842 -2.049 1.00 0.00 N ATOM 24 CA SER A 3 3.470 -4.122 -3.206 1.00 0.00 C ATOM 25 C SER A 3 4.433 -3.008 -3.608 1.00 0.00 C ATOM 26 O SER A 3 5.025 -2.351 -2.746 1.00 0.00 O ATOM 27 CB SER A 3 2.093 -3.536 -2.892 1.00 0.00 C ATOM 28 OG SER A 3 1.225 -4.532 -2.377 1.00 0.00 O ATOM 0 H SER A 3 3.577 -4.531 -1.161 1.00 0.00 H new ATOM 0 HA SER A 3 3.386 -4.818 -4.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.194 -2.727 -2.169 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.662 -3.104 -3.795 1.00 0.00 H new ATOM 0 HG SER A 3 0.351 -4.135 -2.182 1.00 0.00 H new ATOM 34 N LYS A 4 4.580 -2.792 -4.913 1.00 0.00 N ATOM 35 CA LYS A 4 5.457 -1.743 -5.416 1.00 0.00 C ATOM 36 C LYS A 4 4.844 -0.377 -5.119 1.00 0.00 C ATOM 37 O LYS A 4 3.641 -0.267 -4.889 1.00 0.00 O ATOM 38 CB LYS A 4 5.720 -1.911 -6.918 1.00 0.00 C ATOM 39 CG LYS A 4 6.345 -3.254 -7.277 1.00 0.00 C ATOM 40 CD LYS A 4 6.910 -3.269 -8.693 1.00 0.00 C ATOM 41 CE LYS A 4 5.833 -3.062 -9.751 1.00 0.00 C ATOM 42 NZ LYS A 4 4.799 -4.132 -9.721 1.00 0.00 N ATOM 0 H LYS A 4 4.104 -3.329 -5.638 1.00 0.00 H new ATOM 0 HA LYS A 4 6.419 -1.819 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.780 -1.800 -7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.378 -1.111 -7.256 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.141 -3.483 -6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.595 -4.039 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.664 -2.488 -8.789 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.412 -4.220 -8.871 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.356 -2.094 -9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.296 -3.035 -10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.813 -4.654 -10.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.999 -4.786 -8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.861 -3.704 -9.584 1.00 0.00 H new ATOM 56 N LYS A 5 5.673 0.652 -5.082 1.00 0.00 N ATOM 57 CA LYS A 5 5.200 1.993 -4.760 1.00 0.00 C ATOM 58 C LYS A 5 3.998 2.420 -5.594 1.00 0.00 C ATOM 59 O LYS A 5 2.910 2.608 -5.078 1.00 0.00 O ATOM 60 CB LYS A 5 6.332 3.018 -4.902 1.00 0.00 C ATOM 61 CG LYS A 5 5.849 4.457 -4.816 1.00 0.00 C ATOM 62 CD LYS A 5 6.937 5.405 -4.360 1.00 0.00 C ATOM 63 CE LYS A 5 6.439 6.842 -4.366 1.00 0.00 C ATOM 64 NZ LYS A 5 7.134 7.670 -3.343 1.00 0.00 N ATOM 0 H LYS A 5 6.674 0.588 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 5 4.870 1.958 -3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.073 2.843 -4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.834 2.866 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.482 4.773 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.008 4.514 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.265 5.133 -3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.804 5.313 -5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.595 7.277 -5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.366 6.856 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.978 8.678 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.757 7.446 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.154 7.466 -3.365 1.00 0.00 H new ATOM 78 N TRP A 6 4.186 2.583 -6.869 1.00 0.00 N ATOM 79 CA TRP A 6 3.101 3.014 -7.724 1.00 0.00 C ATOM 80 C TRP A 6 2.207 1.846 -8.112 1.00 0.00 C ATOM 81 O TRP A 6 1.621 1.836 -9.192 1.00 0.00 O ATOM 82 CB TRP A 6 3.662 3.732 -8.952 1.00 0.00 C ATOM 83 CG TRP A 6 4.809 4.655 -8.627 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.118 4.303 -8.462 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.748 6.070 -8.394 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.878 5.410 -8.181 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.061 6.507 -8.132 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.718 7.012 -8.396 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.367 7.841 -7.875 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.021 8.336 -8.137 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.337 8.739 -7.882 1.00 0.00 C ATOM 0 H TRP A 6 5.074 2.427 -7.347 1.00 0.00 H new ATOM 0 HA TRP A 6 2.477 3.717 -7.173 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.995 2.990 -9.678 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.865 4.306 -9.425 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.501 3.296 -8.541 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.887 5.415 -8.033 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.700 6.711 -8.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.381 8.154 -7.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.230 9.071 -8.131 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.543 9.781 -7.687 1.00 0.00 H new ATOM 102 N GLU A 7 2.096 0.871 -7.213 1.00 0.00 N ATOM 103 CA GLU A 7 1.243 -0.292 -7.458 1.00 0.00 C ATOM 104 C GLU A 7 -0.223 0.088 -7.217 1.00 0.00 C ATOM 105 O GLU A 7 -0.728 1.063 -7.772 1.00 0.00 O ATOM 106 CB GLU A 7 1.636 -1.454 -6.539 1.00 0.00 C ATOM 107 CG GLU A 7 1.353 -2.834 -7.116 1.00 0.00 C ATOM 108 CD GLU A 7 2.335 -3.217 -8.203 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.162 -2.371 -8.589 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.309 -4.373 -8.664 1.00 0.00 O ATOM 0 H GLU A 7 2.581 0.861 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 7 1.373 -0.611 -8.492 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.700 -1.379 -6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.101 -1.352 -5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.393 -3.574 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.341 -2.855 -7.520 1.00 0.00 H new ATOM 299 N CYS A 19 3.501 -3.012 1.598 1.00 0.00 N ATOM 300 CA CYS A 19 4.540 -2.572 0.674 1.00 0.00 C ATOM 301 C CYS A 19 5.899 -3.129 1.060 1.00 0.00 C ATOM 302 O CYS A 19 6.080 -3.646 2.164 1.00 0.00 O ATOM 303 CB CYS A 19 4.621 -1.063 0.693 1.00 0.00 C ATOM 304 SG CYS A 19 3.191 -0.227 -0.052 1.00 0.00 S ATOM 0 HA CYS A 19 4.279 -2.936 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.724 -0.730 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.523 -0.753 0.166 1.00 0.00 H new ATOM 309 N CYS A 20 6.858 -2.995 0.154 1.00 0.00 N ATOM 310 CA CYS A 20 8.214 -3.451 0.412 1.00 0.00 C ATOM 311 C CYS A 20 8.837 -2.541 1.453 1.00 0.00 C ATOM 312 O CYS A 20 8.435 -1.383 1.573 1.00 0.00 O ATOM 313 CB CYS A 20 9.048 -3.426 -0.866 1.00 0.00 C ATOM 314 SG CYS A 20 8.265 -4.258 -2.292 1.00 0.00 S ATOM 0 H CYS A 20 6.721 -2.574 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 20 8.187 -4.479 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.252 -2.389 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.010 -3.899 -0.668 1.00 0.00 H new ATOM 319 N PRO A 21 9.808 -3.038 2.229 1.00 0.00 N ATOM 320 CA PRO A 21 10.450 -2.238 3.261 1.00 0.00 C ATOM 321 C PRO A 21 10.969 -0.921 2.716 1.00 0.00 C ATOM 322 O PRO A 21 11.848 -0.881 1.856 1.00 0.00 O ATOM 323 CB PRO A 21 11.595 -3.111 3.747 1.00 0.00 C ATOM 324 CG PRO A 21 11.158 -4.504 3.438 1.00 0.00 C ATOM 325 CD PRO A 21 10.346 -4.406 2.174 1.00 0.00 C ATOM 0 HA PRO A 21 9.755 -1.966 4.056 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.526 -2.865 3.237 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.771 -2.977 4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.016 -5.162 3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.565 -4.918 4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.960 -4.562 1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.551 -5.151 2.147 1.00 0.00 H new ATOM 333 N GLY A 22 10.383 0.141 3.215 1.00 0.00 N ATOM 334 CA GLY A 22 10.743 1.472 2.783 1.00 0.00 C ATOM 335 C GLY A 22 9.559 2.225 2.212 1.00 0.00 C ATOM 336 O GLY A 22 9.481 3.445 2.332 1.00 0.00 O ATOM 0 H GLY A 22 9.651 0.110 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.153 2.028 3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.529 1.408 2.030 1.00 0.00 H new ATOM 340 N LEU A 23 8.634 1.497 1.592 1.00 0.00 N ATOM 341 CA LEU A 23 7.454 2.102 0.999 1.00 0.00 C ATOM 342 C LEU A 23 6.230 1.823 1.866 1.00 0.00 C ATOM 343 O LEU A 23 6.166 0.792 2.541 1.00 0.00 O ATOM 344 CB LEU A 23 7.246 1.541 -0.409 1.00 0.00 C ATOM 345 CG LEU A 23 8.445 1.687 -1.349 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.214 0.904 -2.630 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.704 3.155 -1.660 1.00 0.00 C ATOM 0 H LEU A 23 8.683 0.483 1.489 1.00 0.00 H new ATOM 0 HA LEU A 23 7.595 3.181 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.994 0.484 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.388 2.040 -0.859 1.00 0.00 H new ATOM 0 HG LEU A 23 9.325 1.281 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.076 1.019 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.077 -0.151 -2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.323 1.281 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.560 3.240 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.825 3.586 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.913 3.692 -0.735 1.00 0.00 H new ATOM 359 N ILE A 24 5.265 2.732 1.851 1.00 0.00 N ATOM 360 CA ILE A 24 4.051 2.560 2.645 1.00 0.00 C ATOM 361 C ILE A 24 2.797 2.893 1.833 1.00 0.00 C ATOM 362 O ILE A 24 2.727 3.925 1.169 1.00 0.00 O ATOM 363 CB ILE A 24 4.050 3.412 3.947 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.243 4.914 3.658 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.112 2.909 4.919 1.00 0.00 C ATOM 366 CD1 ILE A 24 5.673 5.328 3.359 1.00 0.00 C ATOM 0 H ILE A 24 5.296 3.591 1.303 1.00 0.00 H new ATOM 0 HA ILE A 24 4.038 1.507 2.928 1.00 0.00 H new ATOM 0 HB ILE A 24 3.069 3.296 4.408 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.615 5.190 2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.887 5.483 4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.095 3.518 5.823 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.906 1.870 5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.095 2.979 4.452 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.709 6.401 3.169 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.307 5.089 4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.031 4.792 2.480 1.00 0.00 H new ATOM 378 N CYS A 25 1.810 2.000 1.888 1.00 0.00 N ATOM 379 CA CYS A 25 0.552 2.195 1.165 1.00 0.00 C ATOM 380 C CYS A 25 -0.207 3.403 1.715 1.00 0.00 C ATOM 381 O CYS A 25 -0.228 3.630 2.926 1.00 0.00 O ATOM 382 CB CYS A 25 -0.320 0.936 1.258 1.00 0.00 C ATOM 383 SG CYS A 25 -2.000 1.127 0.568 1.00 0.00 S ATOM 0 H CYS A 25 1.856 1.134 2.425 1.00 0.00 H new ATOM 0 HA CYS A 25 0.787 2.383 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.183 0.122 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.402 0.642 2.304 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.651 0.009 0.694 1.00 0.00 H new ATOM 388 N GLY A 26 -0.815 4.179 0.824 1.00 0.00 N ATOM 389 CA GLY A 26 -1.550 5.355 1.241 1.00 0.00 C ATOM 390 C GLY A 26 -2.799 5.603 0.408 1.00 0.00 C ATOM 391 O GLY A 26 -3.802 4.912 0.573 1.00 0.00 O ATOM 0 H GLY A 26 -0.811 4.012 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.834 5.247 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.898 6.226 1.176 1.00 0.00 H new ATOM 395 N PRO A 27 -2.771 6.608 -0.489 1.00 0.00 N ATOM 396 CA PRO A 27 -3.921 6.968 -1.341 1.00 0.00 C ATOM 397 C PRO A 27 -4.213 5.949 -2.444 1.00 0.00 C ATOM 398 O PRO A 27 -4.151 6.268 -3.632 1.00 0.00 O ATOM 399 CB PRO A 27 -3.504 8.311 -1.944 1.00 0.00 C ATOM 400 CG PRO A 27 -2.015 8.282 -1.943 1.00 0.00 C ATOM 401 CD PRO A 27 -1.615 7.491 -0.728 1.00 0.00 C ATOM 0 HA PRO A 27 -4.845 7.003 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.897 8.430 -2.954 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.884 9.145 -1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.633 7.819 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.605 9.291 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.704 6.919 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.423 8.140 0.127 1.00 0.00 H new ATOM 409 N PHE A 28 -4.523 4.727 -2.026 1.00 0.00 N ATOM 410 CA PHE A 28 -4.832 3.614 -2.931 1.00 0.00 C ATOM 411 C PHE A 28 -3.595 3.212 -3.735 1.00 0.00 C ATOM 412 O PHE A 28 -3.679 2.413 -4.666 1.00 0.00 O ATOM 413 CB PHE A 28 -6.029 3.935 -3.867 1.00 0.00 C ATOM 414 CG PHE A 28 -7.369 3.945 -3.175 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.515 4.464 -1.896 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.488 3.432 -3.813 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.746 4.471 -1.271 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.722 3.436 -3.191 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.851 3.956 -1.918 1.00 0.00 C ATOM 0 H PHE A 28 -4.569 4.473 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.132 2.767 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.864 4.908 -4.329 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.054 3.200 -4.672 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.655 4.868 -1.383 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.394 3.024 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.844 4.879 -0.276 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.585 3.033 -3.700 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.814 3.960 -1.430 1.00 0.00 H new ATOM 429 N VAL A 29 -2.440 3.737 -3.327 1.00 0.00 N ATOM 430 CA VAL A 29 -1.161 3.434 -3.954 1.00 0.00 C ATOM 431 C VAL A 29 -0.091 3.554 -2.891 1.00 0.00 C ATOM 432 O VAL A 29 -0.323 4.159 -1.845 1.00 0.00 O ATOM 433 CB VAL A 29 -0.800 4.376 -5.139 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.748 4.180 -6.313 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.798 5.832 -4.692 1.00 0.00 C ATOM 0 H VAL A 29 -2.369 4.389 -2.546 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.230 2.430 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 29 0.204 4.115 -5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.468 4.853 -7.123 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.688 3.149 -6.661 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.768 4.398 -5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.543 6.472 -5.537 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.787 6.100 -4.320 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.063 5.968 -3.899 1.00 0.00 H new ATOM 445 N CYS A 30 1.061 2.990 -3.144 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 3.049 -2.193 1.00 0.00 C ATOM 447 C CYS A 30 2.996 4.291 -2.448 1.00 0.00 C ATOM 448 O CYS A 30 3.027 4.816 -3.563 1.00 0.00 O ATOM 449 CB CYS A 30 2.995 1.785 -2.305 1.00 0.00 C ATOM 450 SG CYS A 30 4.010 1.448 -0.842 1.00 0.00 S ATOM 0 H CYS A 30 1.274 2.482 -4.003 1.00 0.00 H new ATOM 0 HA CYS A 30 1.744 3.111 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.338 0.934 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.646 1.872 -3.175 1.00 0.00 H new ATOM 455 N VAL A 31 3.681 4.767 -1.426 1.00 0.00 N ATOM 456 CA VAL A 31 4.526 5.938 -1.563 1.00 0.00 C ATOM 457 C VAL A 31 5.827 5.727 -0.810 1.00 0.00 C ATOM 458 O VAL A 31 5.874 4.807 0.030 1.00 0.00 O ATOM 459 CB VAL A 31 3.840 7.229 -1.048 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.653 7.604 -1.924 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.404 7.070 0.402 1.00 0.00 C ATOM 462 OXT VAL A 31 6.797 6.468 -1.088 1.00 0.00 O ATOM 0 H VAL A 31 3.669 4.360 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 31 4.720 6.069 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 31 4.569 8.037 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.190 8.513 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.994 7.774 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.924 6.794 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.925 7.989 0.741 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.699 6.243 0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.276 6.864 1.024 1.00 0.00 H new