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+ -156:sc= -0.823! (180deg=-1.75!) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 1.19 (180deg=1.01) USER MOD Single : A 25 CYS SG : rot -23:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.695 -7.769 -0.877 1.00 0.00 N ATOM 14 CA CYS A 2 4.817 -6.336 -0.663 1.00 0.00 C ATOM 15 C CYS A 2 4.403 -5.569 -1.913 1.00 0.00 C ATOM 16 O CYS A 2 4.816 -5.899 -3.028 1.00 0.00 O ATOM 17 CB CYS A 2 6.250 -5.985 -0.260 1.00 0.00 C ATOM 18 SG CYS A 2 7.523 -6.297 -1.527 1.00 0.00 S ATOM 0 HA CYS A 2 4.148 -6.045 0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.284 -4.930 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.506 -6.553 0.634 1.00 0.00 H new ATOM 23 N SER A 3 3.565 -4.564 -1.720 1.00 0.00 N ATOM 24 CA SER A 3 3.073 -3.749 -2.816 1.00 0.00 C ATOM 25 C SER A 3 4.133 -2.752 -3.280 1.00 0.00 C ATOM 26 O SER A 3 4.887 -2.202 -2.471 1.00 0.00 O ATOM 27 CB SER A 3 1.806 -3.009 -2.384 1.00 0.00 C ATOM 28 OG SER A 3 0.816 -3.917 -1.930 1.00 0.00 O ATOM 0 H SER A 3 3.209 -4.292 -0.804 1.00 0.00 H new ATOM 0 HA SER A 3 2.839 -4.406 -3.654 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.047 -2.301 -1.591 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.416 -2.429 -3.221 1.00 0.00 H new ATOM 0 HG SER A 3 0.016 -3.420 -1.658 1.00 0.00 H new ATOM 34 N LYS A 4 4.175 -2.519 -4.583 1.00 0.00 N ATOM 35 CA LYS A 4 5.117 -1.580 -5.172 1.00 0.00 C ATOM 36 C LYS A 4 4.592 -0.162 -4.989 1.00 0.00 C ATOM 37 O LYS A 4 3.385 0.044 -4.857 1.00 0.00 O ATOM 38 CB LYS A 4 5.329 -1.908 -6.650 1.00 0.00 C ATOM 39 CG LYS A 4 5.746 -3.352 -6.872 1.00 0.00 C ATOM 40 CD LYS A 4 5.504 -3.801 -8.300 1.00 0.00 C ATOM 41 CE LYS A 4 5.388 -5.315 -8.380 1.00 0.00 C ATOM 42 NZ LYS A 4 4.278 -5.828 -7.527 1.00 0.00 N ATOM 0 H LYS A 4 3.560 -2.973 -5.259 1.00 0.00 H new ATOM 0 HA LYS A 4 6.082 -1.660 -4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.408 -1.711 -7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.092 -1.246 -7.060 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.803 -3.465 -6.631 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.193 -3.998 -6.190 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.592 -3.342 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.321 -3.461 -8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.220 -5.613 -9.415 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.328 -5.769 -8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.463 -6.820 -7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.214 -5.257 -6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.381 -5.765 -8.050 1.00 0.00 H new ATOM 56 N LYS A 5 5.500 0.802 -4.934 1.00 0.00 N ATOM 57 CA LYS A 5 5.130 2.194 -4.706 1.00 0.00 C ATOM 58 C LYS A 5 3.975 2.672 -5.578 1.00 0.00 C ATOM 59 O LYS A 5 2.869 2.869 -5.101 1.00 0.00 O ATOM 60 CB LYS A 5 6.341 3.118 -4.881 1.00 0.00 C ATOM 61 CG LYS A 5 5.985 4.592 -4.794 1.00 0.00 C ATOM 62 CD LYS A 5 7.130 5.433 -4.272 1.00 0.00 C ATOM 63 CE LYS A 5 6.744 6.902 -4.221 1.00 0.00 C ATOM 64 NZ LYS A 5 7.537 7.646 -3.205 1.00 0.00 N ATOM 0 H LYS A 5 6.502 0.646 -5.044 1.00 0.00 H new ATOM 0 HA LYS A 5 4.780 2.241 -3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.082 2.884 -4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.805 2.919 -5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.694 4.952 -5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.120 4.716 -4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.412 5.092 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.003 5.304 -4.912 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.896 7.352 -5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.682 6.991 -3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.397 8.668 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.224 7.373 -2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.546 7.418 -3.317 1.00 0.00 H new ATOM 78 N TRP A 6 4.210 2.866 -6.839 1.00 0.00 N ATOM 79 CA TRP A 6 3.156 3.342 -7.708 1.00 0.00 C ATOM 80 C TRP A 6 2.271 2.192 -8.160 1.00 0.00 C ATOM 81 O TRP A 6 1.747 2.199 -9.272 1.00 0.00 O ATOM 82 CB TRP A 6 3.754 4.093 -8.898 1.00 0.00 C ATOM 83 CG TRP A 6 4.918 4.977 -8.527 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.225 4.600 -8.421 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.878 6.371 -8.187 1.00 0.00 C ATOM 86 NE1 TRP A 6 7.004 5.677 -8.076 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.202 6.775 -7.924 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.859 7.321 -8.093 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.528 8.082 -7.574 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.183 8.617 -7.742 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.508 8.988 -7.490 1.00 0.00 C ATOM 0 H TRP A 6 5.109 2.707 -7.294 1.00 0.00 H new ATOM 0 HA TRP A 6 2.527 4.038 -7.152 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.080 3.371 -9.647 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.978 4.703 -9.360 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.594 3.598 -8.585 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.016 5.661 -7.953 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.833 7.047 -8.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.550 8.370 -7.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.400 9.356 -7.661 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.730 10.011 -7.224 1.00 0.00 H new ATOM 102 N GLU A 7 2.098 1.204 -7.286 1.00 0.00 N ATOM 103 CA GLU A 7 1.250 0.065 -7.620 1.00 0.00 C ATOM 104 C GLU A 7 -0.156 0.277 -7.054 1.00 0.00 C ATOM 105 O GLU A 7 -0.786 1.299 -7.316 1.00 0.00 O ATOM 106 CB GLU A 7 1.851 -1.251 -7.118 1.00 0.00 C ATOM 107 CG GLU A 7 1.404 -2.467 -7.921 1.00 0.00 C ATOM 108 CD GLU A 7 2.042 -3.755 -7.444 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.639 -3.765 -6.351 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.963 -4.769 -8.169 1.00 0.00 O ATOM 0 H GLU A 7 2.524 1.168 -6.360 1.00 0.00 H new ATOM 0 HA GLU A 7 1.185 -0.005 -8.706 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.938 -1.182 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.574 -1.393 -6.073 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.320 -2.559 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.650 -2.313 -8.972 1.00 0.00 H new ATOM 299 N CYS A 19 3.491 -2.748 1.878 1.00 0.00 N ATOM 300 CA CYS A 19 4.471 -2.492 0.833 1.00 0.00 C ATOM 301 C CYS A 19 5.819 -3.087 1.194 1.00 0.00 C ATOM 302 O CYS A 19 6.024 -3.550 2.317 1.00 0.00 O ATOM 303 CB CYS A 19 4.628 -0.998 0.637 1.00 0.00 C ATOM 304 SG CYS A 19 3.229 -0.208 -0.214 1.00 0.00 S ATOM 0 HA CYS A 19 4.116 -2.957 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.759 -0.527 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.538 -0.811 0.067 1.00 0.00 H new ATOM 309 N CYS A 20 6.741 -3.059 0.240 1.00 0.00 N ATOM 310 CA CYS A 20 8.079 -3.574 0.468 1.00 0.00 C ATOM 311 C CYS A 20 8.785 -2.669 1.459 1.00 0.00 C ATOM 312 O CYS A 20 8.442 -1.490 1.561 1.00 0.00 O ATOM 313 CB CYS A 20 8.864 -3.635 -0.839 1.00 0.00 C ATOM 314 SG CYS A 20 7.969 -4.434 -2.217 1.00 0.00 S ATOM 0 H CYS A 20 6.584 -2.685 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 20 8.014 -4.586 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.133 -2.621 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.795 -4.174 -0.665 1.00 0.00 H new ATOM 319 N PRO A 21 9.759 -3.192 2.214 1.00 0.00 N ATOM 320 CA PRO A 21 10.477 -2.396 3.201 1.00 0.00 C ATOM 321 C PRO A 21 11.017 -1.110 2.610 1.00 0.00 C ATOM 322 O PRO A 21 11.873 -1.115 1.725 1.00 0.00 O ATOM 323 CB PRO A 21 11.608 -3.304 3.652 1.00 0.00 C ATOM 324 CG PRO A 21 11.099 -4.684 3.405 1.00 0.00 C ATOM 325 CD PRO A 21 10.228 -4.585 2.179 1.00 0.00 C ATOM 0 HA PRO A 21 9.830 -2.082 4.020 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.521 -3.111 3.089 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.845 -3.151 4.705 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.921 -5.382 3.246 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.531 -5.051 4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.788 -4.799 1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.398 -5.291 2.216 1.00 0.00 H new ATOM 333 N GLY A 22 10.478 -0.020 3.101 1.00 0.00 N ATOM 334 CA GLY A 22 10.863 1.290 2.629 1.00 0.00 C ATOM 335 C GLY A 22 9.683 2.074 2.091 1.00 0.00 C ATOM 336 O GLY A 22 9.658 3.299 2.183 1.00 0.00 O ATOM 0 H GLY A 22 9.767 -0.014 3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.326 1.847 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.615 1.186 1.847 1.00 0.00 H new ATOM 340 N LEU A 23 8.706 1.370 1.526 1.00 0.00 N ATOM 341 CA LEU A 23 7.528 2.010 0.966 1.00 0.00 C ATOM 342 C LEU A 23 6.326 1.808 1.882 1.00 0.00 C ATOM 343 O LEU A 23 6.230 0.790 2.574 1.00 0.00 O ATOM 344 CB LEU A 23 7.243 1.429 -0.420 1.00 0.00 C ATOM 345 CG LEU A 23 8.410 1.503 -1.407 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.089 0.720 -2.669 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.730 2.951 -1.747 1.00 0.00 C ATOM 0 H LEU A 23 8.711 0.353 1.446 1.00 0.00 H new ATOM 0 HA LEU A 23 7.712 3.081 0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.949 0.386 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.390 1.955 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 23 9.287 1.057 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.930 0.783 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.907 -0.324 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.200 1.138 -3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.562 2.984 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.856 3.421 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.002 3.487 -0.837 1.00 0.00 H new ATOM 359 N ILE A 24 5.412 2.768 1.886 1.00 0.00 N ATOM 360 CA ILE A 24 4.216 2.680 2.718 1.00 0.00 C ATOM 361 C ILE A 24 2.954 2.969 1.905 1.00 0.00 C ATOM 362 O ILE A 24 2.914 3.908 1.108 1.00 0.00 O ATOM 363 CB ILE A 24 4.260 3.624 3.952 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.499 5.093 3.549 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.317 3.157 4.945 1.00 0.00 C ATOM 366 CD1 ILE A 24 5.943 5.443 3.243 1.00 0.00 C ATOM 0 H ILE A 24 5.474 3.617 1.324 1.00 0.00 H new ATOM 0 HA ILE A 24 4.189 1.655 3.087 1.00 0.00 H new ATOM 0 HB ILE A 24 3.283 3.578 4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.892 5.318 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.147 5.738 4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.333 3.830 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.080 2.147 5.281 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.295 3.159 4.463 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.012 6.496 2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.557 5.256 4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.299 4.829 2.415 1.00 0.00 H new ATOM 378 N CYS A 25 1.932 2.142 2.103 1.00 0.00 N ATOM 379 CA CYS A 25 0.663 2.288 1.390 1.00 0.00 C ATOM 380 C CYS A 25 -0.008 3.625 1.702 1.00 0.00 C ATOM 381 O CYS A 25 0.125 4.160 2.804 1.00 0.00 O ATOM 382 CB CYS A 25 -0.284 1.143 1.752 1.00 0.00 C ATOM 383 SG CYS A 25 0.333 -0.511 1.300 1.00 0.00 S ATOM 0 H CYS A 25 1.957 1.358 2.755 1.00 0.00 H new ATOM 0 HA CYS A 25 0.882 2.258 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.471 1.167 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.241 1.309 1.258 1.00 0.00 H new ATOM 0 HG CYS A 25 1.207 -0.402 0.344 1.00 0.00 H new ATOM 388 N GLY A 26 -0.729 4.158 0.721 1.00 0.00 N ATOM 389 CA GLY A 26 -1.411 5.424 0.896 1.00 0.00 C ATOM 390 C GLY A 26 -2.731 5.486 0.145 1.00 0.00 C ATOM 391 O GLY A 26 -3.588 4.620 0.324 1.00 0.00 O ATOM 0 H GLY A 26 -0.853 3.731 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.593 5.591 1.958 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.764 6.231 0.553 1.00 0.00 H new ATOM 395 N PRO A 27 -2.927 6.518 -0.697 1.00 0.00 N ATOM 396 CA PRO A 27 -4.167 6.711 -1.475 1.00 0.00 C ATOM 397 C PRO A 27 -4.368 5.671 -2.583 1.00 0.00 C ATOM 398 O PRO A 27 -4.299 5.994 -3.768 1.00 0.00 O ATOM 399 CB PRO A 27 -3.994 8.109 -2.076 1.00 0.00 C ATOM 400 CG PRO A 27 -2.521 8.321 -2.133 1.00 0.00 C ATOM 401 CD PRO A 27 -1.952 7.596 -0.946 1.00 0.00 C ATOM 0 HA PRO A 27 -5.049 6.600 -0.844 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.441 8.171 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.479 8.867 -1.460 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.107 7.932 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.278 9.383 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.960 7.198 -1.158 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.854 8.255 -0.083 1.00 0.00 H new ATOM 409 N PHE A 28 -4.607 4.427 -2.174 1.00 0.00 N ATOM 410 CA PHE A 28 -4.820 3.303 -3.093 1.00 0.00 C ATOM 411 C PHE A 28 -3.554 3.007 -3.892 1.00 0.00 C ATOM 412 O PHE A 28 -3.600 2.369 -4.940 1.00 0.00 O ATOM 413 CB PHE A 28 -6.024 3.545 -4.033 1.00 0.00 C ATOM 414 CG PHE A 28 -7.364 3.444 -3.351 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.651 4.198 -2.223 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.340 2.596 -3.849 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.883 4.104 -1.604 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.574 2.498 -3.235 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.846 3.253 -2.111 1.00 0.00 C ATOM 0 H PHE A 28 -4.659 4.165 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.056 2.428 -2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.929 4.534 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.987 2.822 -4.848 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.903 4.867 -1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.134 2.004 -4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.093 4.695 -0.725 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.325 1.832 -3.634 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.810 3.178 -1.629 1.00 0.00 H new ATOM 429 N VAL A 29 -2.417 3.436 -3.351 1.00 0.00 N ATOM 430 CA VAL A 29 -1.112 3.209 -3.957 1.00 0.00 C ATOM 431 C VAL A 29 -0.095 3.129 -2.837 1.00 0.00 C ATOM 432 O VAL A 29 -0.461 2.911 -1.683 1.00 0.00 O ATOM 433 CB VAL A 29 -0.696 4.337 -4.955 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.607 4.364 -6.174 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.693 5.697 -4.267 1.00 0.00 C ATOM 0 H VAL A 29 -2.377 3.954 -2.473 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.159 2.286 -4.535 1.00 0.00 H new ATOM 0 HB VAL A 29 0.316 4.116 -5.294 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.290 5.160 -6.848 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.550 3.406 -6.692 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.634 4.545 -5.857 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.400 6.466 -4.982 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.691 5.915 -3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.015 5.684 -3.438 1.00 0.00 H new ATOM 445 N CYS A 30 1.154 3.313 -3.164 1.00 0.00 N ATOM 446 CA CYS A 30 2.213 3.273 -2.181 1.00 0.00 C ATOM 447 C CYS A 30 3.139 4.464 -2.402 1.00 0.00 C ATOM 448 O CYS A 30 3.193 5.014 -3.504 1.00 0.00 O ATOM 449 CB CYS A 30 2.985 1.962 -2.307 1.00 0.00 C ATOM 450 SG CYS A 30 3.995 1.551 -0.857 1.00 0.00 S ATOM 0 H CYS A 30 1.471 3.495 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 30 1.792 3.328 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.277 1.152 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.632 2.017 -3.183 1.00 0.00 H new ATOM 455 N VAL A 31 3.858 4.872 -1.376 1.00 0.00 N ATOM 456 CA VAL A 31 4.767 5.996 -1.494 1.00 0.00 C ATOM 457 C VAL A 31 6.059 5.704 -0.751 1.00 0.00 C ATOM 458 O VAL A 31 6.075 4.742 0.040 1.00 0.00 O ATOM 459 CB VAL A 31 4.156 7.313 -0.957 1.00 0.00 C ATOM 460 CG1 VAL A 31 3.016 7.791 -1.846 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.674 7.143 0.478 1.00 0.00 C ATOM 462 OXT VAL A 31 7.052 6.429 -0.988 1.00 0.00 O ATOM 0 H VAL A 31 3.831 4.443 -0.451 1.00 0.00 H new ATOM 0 HA VAL A 31 4.965 6.131 -2.557 1.00 0.00 H new ATOM 0 HB VAL A 31 4.939 8.071 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.606 8.718 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.390 7.966 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.235 7.031 -1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.249 8.082 0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.914 6.363 0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.514 6.862 1.113 1.00 0.00 H new