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+ -139:sc= 0.238 (180deg=-1.23!) USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 1.13 (180deg=0.992) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0478 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.418 -7.886 -1.290 1.00 0.00 N ATOM 14 CA CYS A 2 5.309 -6.440 -1.191 1.00 0.00 C ATOM 15 C CYS A 2 4.883 -5.835 -2.520 1.00 0.00 C ATOM 16 O CYS A 2 5.391 -6.207 -3.577 1.00 0.00 O ATOM 17 CB CYS A 2 6.639 -5.850 -0.734 1.00 0.00 C ATOM 18 SG CYS A 2 8.042 -6.128 -1.859 1.00 0.00 S ATOM 0 HA CYS A 2 4.543 -6.199 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.513 -4.776 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.888 -6.270 0.241 1.00 0.00 H new ATOM 23 N SER A 3 3.936 -4.914 -2.457 1.00 0.00 N ATOM 24 CA SER A 3 3.423 -4.254 -3.644 1.00 0.00 C ATOM 25 C SER A 3 4.349 -3.119 -4.078 1.00 0.00 C ATOM 26 O SER A 3 4.997 -2.481 -3.244 1.00 0.00 O ATOM 27 CB SER A 3 2.018 -3.715 -3.369 1.00 0.00 C ATOM 28 OG SER A 3 1.167 -4.744 -2.888 1.00 0.00 O ATOM 0 H SER A 3 3.504 -4.605 -1.586 1.00 0.00 H new ATOM 0 HA SER A 3 3.376 -4.982 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.070 -2.909 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.602 -3.290 -4.282 1.00 0.00 H new ATOM 0 HG SER A 3 0.274 -4.377 -2.717 1.00 0.00 H new ATOM 34 N LYS A 4 4.397 -2.872 -5.383 1.00 0.00 N ATOM 35 CA LYS A 4 5.222 -1.806 -5.942 1.00 0.00 C ATOM 36 C LYS A 4 4.702 -0.451 -5.469 1.00 0.00 C ATOM 37 O LYS A 4 3.517 -0.307 -5.174 1.00 0.00 O ATOM 38 CB LYS A 4 5.217 -1.880 -7.470 1.00 0.00 C ATOM 39 CG LYS A 4 5.882 -3.133 -8.027 1.00 0.00 C ATOM 40 CD LYS A 4 5.340 -3.491 -9.403 1.00 0.00 C ATOM 41 CE LYS A 4 5.559 -2.374 -10.414 1.00 0.00 C ATOM 42 NZ LYS A 4 4.490 -2.357 -11.450 1.00 0.00 N ATOM 0 H LYS A 4 3.870 -3.400 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 4 6.249 -1.929 -5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.187 -1.839 -7.823 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.726 -1.002 -7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.959 -2.977 -8.089 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.719 -3.966 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.825 -4.400 -9.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.274 -3.707 -9.327 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.582 -1.414 -9.898 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.530 -2.501 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.913 -2.172 -12.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.007 -3.278 -11.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.802 -1.609 -11.227 1.00 0.00 H new ATOM 56 N LYS A 5 5.591 0.528 -5.363 1.00 0.00 N ATOM 57 CA LYS A 5 5.202 1.849 -4.884 1.00 0.00 C ATOM 58 C LYS A 5 4.013 2.426 -5.642 1.00 0.00 C ATOM 59 O LYS A 5 2.953 2.627 -5.086 1.00 0.00 O ATOM 60 CB LYS A 5 6.382 2.829 -4.939 1.00 0.00 C ATOM 61 CG LYS A 5 5.962 4.279 -4.732 1.00 0.00 C ATOM 62 CD LYS A 5 7.096 5.147 -4.227 1.00 0.00 C ATOM 63 CE LYS A 5 6.676 6.606 -4.169 1.00 0.00 C ATOM 64 NZ LYS A 5 7.448 7.366 -3.149 1.00 0.00 N ATOM 0 H LYS A 5 6.579 0.435 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 5 4.895 1.715 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.110 2.555 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.880 2.735 -5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.591 4.684 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.136 4.316 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.402 4.813 -3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.961 5.039 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.819 7.064 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.612 6.669 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.108 8.348 -3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.319 6.925 -2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.457 7.357 -3.400 1.00 0.00 H new ATOM 78 N TRP A 6 4.177 2.694 -6.904 1.00 0.00 N ATOM 79 CA TRP A 6 3.092 3.269 -7.672 1.00 0.00 C ATOM 80 C TRP A 6 2.101 2.198 -8.109 1.00 0.00 C ATOM 81 O TRP A 6 1.405 2.351 -9.111 1.00 0.00 O ATOM 82 CB TRP A 6 3.654 4.046 -8.861 1.00 0.00 C ATOM 83 CG TRP A 6 4.828 4.918 -8.492 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.136 4.532 -8.398 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.800 6.307 -8.134 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.923 5.599 -8.046 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.127 6.700 -7.875 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.787 7.261 -8.021 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.465 8.001 -7.512 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.121 8.553 -7.657 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.451 8.913 -7.409 1.00 0.00 C ATOM 0 H TRP A 6 5.038 2.529 -7.426 1.00 0.00 H new ATOM 0 HA TRP A 6 2.542 3.967 -7.041 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.960 3.343 -9.636 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.866 4.667 -9.287 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.498 3.530 -8.576 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.936 5.576 -7.930 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.759 6.994 -8.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.490 8.280 -7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.343 9.296 -7.563 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.681 9.931 -7.131 1.00 0.00 H new ATOM 102 N GLU A 7 2.016 1.129 -7.324 1.00 0.00 N ATOM 103 CA GLU A 7 1.079 0.059 -7.614 1.00 0.00 C ATOM 104 C GLU A 7 -0.200 0.289 -6.823 1.00 0.00 C ATOM 105 O GLU A 7 -0.152 0.670 -5.650 1.00 0.00 O ATOM 106 CB GLU A 7 1.666 -1.306 -7.258 1.00 0.00 C ATOM 107 CG GLU A 7 1.336 -2.401 -8.261 1.00 0.00 C ATOM 108 CD GLU A 7 2.096 -2.249 -9.564 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.816 -1.242 -9.731 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.008 -3.147 -10.424 1.00 0.00 O ATOM 0 H GLU A 7 2.582 0.984 -6.488 1.00 0.00 H new ATOM 0 HA GLU A 7 0.867 0.065 -8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.749 -1.215 -7.178 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.298 -1.604 -6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.566 -3.372 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.266 -2.390 -8.466 1.00 0.00 H new ATOM 299 N CYS A 19 3.587 -3.173 1.566 1.00 0.00 N ATOM 300 CA CYS A 19 4.683 -2.749 0.703 1.00 0.00 C ATOM 301 C CYS A 19 6.019 -3.208 1.267 1.00 0.00 C ATOM 302 O CYS A 19 6.121 -3.541 2.448 1.00 0.00 O ATOM 303 CB CYS A 19 4.688 -1.238 0.584 1.00 0.00 C ATOM 304 SG CYS A 19 3.293 -0.555 -0.364 1.00 0.00 S ATOM 0 HA CYS A 19 4.539 -3.198 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.677 -0.807 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.620 -0.926 0.112 1.00 0.00 H new ATOM 309 N CYS A 20 7.043 -3.211 0.424 1.00 0.00 N ATOM 310 CA CYS A 20 8.372 -3.610 0.856 1.00 0.00 C ATOM 311 C CYS A 20 8.932 -2.557 1.790 1.00 0.00 C ATOM 312 O CYS A 20 8.505 -1.401 1.748 1.00 0.00 O ATOM 313 CB CYS A 20 9.311 -3.805 -0.334 1.00 0.00 C ATOM 314 SG CYS A 20 9.642 -5.556 -0.747 1.00 0.00 S ATOM 0 H CYS A 20 6.978 -2.943 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 20 8.293 -4.564 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.881 -3.312 -1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.258 -3.308 -0.121 1.00 0.00 H new ATOM 319 N PRO A 21 9.881 -2.937 2.649 1.00 0.00 N ATOM 320 CA PRO A 21 10.483 -2.012 3.598 1.00 0.00 C ATOM 321 C PRO A 21 11.015 -0.774 2.908 1.00 0.00 C ATOM 322 O PRO A 21 11.931 -0.832 2.088 1.00 0.00 O ATOM 323 CB PRO A 21 11.607 -2.815 4.232 1.00 0.00 C ATOM 324 CG PRO A 21 11.186 -4.238 4.069 1.00 0.00 C ATOM 325 CD PRO A 21 10.439 -4.290 2.763 1.00 0.00 C ATOM 0 HA PRO A 21 9.764 -1.645 4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.560 -2.624 3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.736 -2.557 5.283 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.049 -4.903 4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.552 -4.557 4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.100 -4.526 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.657 -5.050 2.775 1.00 0.00 H new ATOM 333 N GLY A 22 10.396 0.333 3.236 1.00 0.00 N ATOM 334 CA GLY A 22 10.757 1.600 2.647 1.00 0.00 C ATOM 335 C GLY A 22 9.553 2.320 2.078 1.00 0.00 C ATOM 336 O GLY A 22 9.476 3.544 2.135 1.00 0.00 O ATOM 0 H GLY A 22 9.634 0.383 3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.234 2.228 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.490 1.438 1.857 1.00 0.00 H new ATOM 340 N LEU A 23 8.608 1.557 1.530 1.00 0.00 N ATOM 341 CA LEU A 23 7.404 2.131 0.950 1.00 0.00 C ATOM 342 C LEU A 23 6.190 1.742 1.784 1.00 0.00 C ATOM 343 O LEU A 23 6.171 0.673 2.401 1.00 0.00 O ATOM 344 CB LEU A 23 7.212 1.657 -0.501 1.00 0.00 C ATOM 345 CG LEU A 23 8.303 2.058 -1.507 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.704 3.514 -1.327 1.00 0.00 C ATOM 347 CD2 LEU A 23 9.515 1.141 -1.399 1.00 0.00 C ATOM 0 H LEU A 23 8.657 0.540 1.478 1.00 0.00 H new ATOM 0 HA LEU A 23 7.510 3.216 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.136 0.570 -0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.258 2.042 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 23 7.888 1.946 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.477 3.771 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.835 4.153 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.088 3.664 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.270 1.449 -2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.930 1.203 -0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.214 0.114 -1.604 1.00 0.00 H new ATOM 359 N ILE A 24 5.179 2.599 1.804 1.00 0.00 N ATOM 360 CA ILE A 24 3.962 2.332 2.564 1.00 0.00 C ATOM 361 C ILE A 24 2.719 2.740 1.776 1.00 0.00 C ATOM 362 O ILE A 24 2.671 3.822 1.191 1.00 0.00 O ATOM 363 CB ILE A 24 3.960 3.066 3.927 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.316 4.547 3.745 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.918 2.395 4.902 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.224 5.360 5.019 1.00 0.00 C ATOM 0 H ILE A 24 5.176 3.487 1.302 1.00 0.00 H new ATOM 0 HA ILE A 24 3.940 1.257 2.746 1.00 0.00 H new ATOM 0 HB ILE A 24 2.955 3.007 4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.329 4.621 3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.651 4.982 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.901 2.927 5.853 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.612 1.361 5.059 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.928 2.416 4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.490 6.396 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.205 5.318 5.405 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.910 4.952 5.761 1.00 0.00 H new ATOM 378 N CYS A 25 1.714 1.867 1.757 1.00 0.00 N ATOM 379 CA CYS A 25 0.473 2.153 1.038 1.00 0.00 C ATOM 380 C CYS A 25 -0.268 3.326 1.680 1.00 0.00 C ATOM 381 O CYS A 25 -0.322 3.440 2.905 1.00 0.00 O ATOM 382 CB CYS A 25 -0.437 0.921 0.996 1.00 0.00 C ATOM 383 SG CYS A 25 -2.074 1.243 0.253 1.00 0.00 S ATOM 0 H CYS A 25 1.733 0.962 2.227 1.00 0.00 H new ATOM 0 HA CYS A 25 0.739 2.422 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.060 0.132 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.575 0.548 2.011 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.775 0.148 0.256 1.00 0.00 H new ATOM 388 N GLY A 26 -0.830 4.194 0.846 1.00 0.00 N ATOM 389 CA GLY A 26 -1.552 5.346 1.342 1.00 0.00 C ATOM 390 C GLY A 26 -2.776 5.678 0.502 1.00 0.00 C ATOM 391 O GLY A 26 -3.835 5.079 0.685 1.00 0.00 O ATOM 0 H GLY A 26 -0.797 4.117 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.862 5.160 2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.885 6.208 1.361 1.00 0.00 H new ATOM 395 N PRO A 27 -2.664 6.646 -0.428 1.00 0.00 N ATOM 396 CA PRO A 27 -3.781 7.067 -1.291 1.00 0.00 C ATOM 397 C PRO A 27 -4.123 6.053 -2.384 1.00 0.00 C ATOM 398 O PRO A 27 -4.074 6.362 -3.574 1.00 0.00 O ATOM 399 CB PRO A 27 -3.276 8.376 -1.901 1.00 0.00 C ATOM 400 CG PRO A 27 -1.792 8.245 -1.908 1.00 0.00 C ATOM 401 CD PRO A 27 -1.436 7.418 -0.700 1.00 0.00 C ATOM 0 HA PRO A 27 -4.708 7.167 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.665 8.519 -2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.594 9.236 -1.312 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.448 7.764 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.315 9.224 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.588 6.763 -0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.162 8.046 0.148 1.00 0.00 H new ATOM 409 N PHE A 28 -4.459 4.843 -1.952 1.00 0.00 N ATOM 410 CA PHE A 28 -4.814 3.731 -2.842 1.00 0.00 C ATOM 411 C PHE A 28 -3.615 3.312 -3.694 1.00 0.00 C ATOM 412 O PHE A 28 -3.751 2.549 -4.648 1.00 0.00 O ATOM 413 CB PHE A 28 -6.043 4.063 -3.727 1.00 0.00 C ATOM 414 CG PHE A 28 -7.344 4.123 -2.969 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.511 4.997 -1.905 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.402 3.306 -3.329 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.707 5.053 -1.216 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.602 3.357 -2.644 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.754 4.231 -1.586 1.00 0.00 C ATOM 0 H PHE A 28 -4.495 4.598 -0.962 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.096 2.888 -2.212 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.876 5.021 -4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.126 3.312 -4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.696 5.642 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.289 2.620 -4.155 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.823 5.738 -0.389 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.419 2.714 -2.936 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.690 4.272 -1.049 1.00 0.00 H new ATOM 429 N VAL A 29 -2.434 3.780 -3.299 1.00 0.00 N ATOM 430 CA VAL A 29 -1.180 3.452 -3.964 1.00 0.00 C ATOM 431 C VAL A 29 -0.090 3.508 -2.911 1.00 0.00 C ATOM 432 O VAL A 29 -0.306 4.076 -1.838 1.00 0.00 O ATOM 433 CB VAL A 29 -0.811 4.423 -5.122 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.761 4.268 -6.300 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.793 5.866 -4.638 1.00 0.00 C ATOM 0 H VAL A 29 -2.321 4.404 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.286 2.466 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 29 0.191 4.161 -5.462 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.475 4.961 -7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.710 3.246 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.779 4.486 -5.977 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.532 6.524 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.778 6.134 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.055 5.974 -3.843 1.00 0.00 H new ATOM 445 N CYS A 30 1.056 2.941 -3.194 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 2.955 -2.241 1.00 0.00 C ATOM 447 C CYS A 30 3.001 4.205 -2.444 1.00 0.00 C ATOM 448 O CYS A 30 3.091 4.737 -3.553 1.00 0.00 O ATOM 449 CB CYS A 30 2.991 1.688 -2.393 1.00 0.00 C ATOM 450 SG CYS A 30 3.970 1.272 -0.922 1.00 0.00 S ATOM 0 H CYS A 30 1.261 2.464 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 30 1.743 2.977 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.332 0.852 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.664 1.811 -3.242 1.00 0.00 H new ATOM 455 N VAL A 31 3.619 4.687 -1.385 1.00 0.00 N ATOM 456 CA VAL A 31 4.453 5.871 -1.476 1.00 0.00 C ATOM 457 C VAL A 31 5.716 5.682 -0.653 1.00 0.00 C ATOM 458 O VAL A 31 5.731 4.767 0.192 1.00 0.00 O ATOM 459 CB VAL A 31 3.719 7.149 -0.998 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.559 7.494 -1.921 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.229 6.989 0.435 1.00 0.00 C ATOM 462 OXT VAL A 31 6.687 6.437 -0.880 1.00 0.00 O ATOM 0 H VAL A 31 3.561 4.279 -0.452 1.00 0.00 H new ATOM 0 HA VAL A 31 4.703 6.004 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 31 4.433 7.972 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.063 8.395 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.935 7.666 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.847 6.669 -1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.717 7.899 0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.539 6.147 0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.079 6.807 1.092 1.00 0.00 H new