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+ -135:sc= 0.931 (180deg=-0.701) USER MOD Single : A 5 LYS NZ :NH3+ -177:sc= 1.13 (180deg=0.996) USER MOD Single : A 25 CYS SG : rot 42:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.652 -7.886 -1.219 1.00 0.00 N ATOM 14 CA CYS A 2 5.505 -6.444 -1.115 1.00 0.00 C ATOM 15 C CYS A 2 5.054 -5.853 -2.443 1.00 0.00 C ATOM 16 O CYS A 2 5.571 -6.209 -3.501 1.00 0.00 O ATOM 17 CB CYS A 2 6.815 -5.821 -0.643 1.00 0.00 C ATOM 18 SG CYS A 2 8.201 -5.898 -1.821 1.00 0.00 S ATOM 0 HA CYS A 2 4.735 -6.217 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.630 -4.775 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.119 -6.316 0.279 1.00 0.00 H new ATOM 23 N SER A 3 4.060 -4.979 -2.376 1.00 0.00 N ATOM 24 CA SER A 3 3.500 -4.346 -3.560 1.00 0.00 C ATOM 25 C SER A 3 4.378 -3.197 -4.052 1.00 0.00 C ATOM 26 O SER A 3 5.060 -2.533 -3.264 1.00 0.00 O ATOM 27 CB SER A 3 2.089 -3.843 -3.254 1.00 0.00 C ATOM 28 OG SER A 3 1.261 -4.903 -2.803 1.00 0.00 O ATOM 0 H SER A 3 3.621 -4.690 -1.502 1.00 0.00 H new ATOM 0 HA SER A 3 3.458 -5.089 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.133 -3.062 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.657 -3.394 -4.148 1.00 0.00 H new ATOM 0 HG SER A 3 0.364 -4.558 -2.612 1.00 0.00 H new ATOM 34 N LYS A 4 4.344 -2.968 -5.363 1.00 0.00 N ATOM 35 CA LYS A 4 5.112 -1.900 -5.992 1.00 0.00 C ATOM 36 C LYS A 4 4.602 -0.532 -5.526 1.00 0.00 C ATOM 37 O LYS A 4 3.413 -0.361 -5.267 1.00 0.00 O ATOM 38 CB LYS A 4 5.022 -2.035 -7.519 1.00 0.00 C ATOM 39 CG LYS A 4 5.628 -0.878 -8.297 1.00 0.00 C ATOM 40 CD LYS A 4 5.624 -1.130 -9.803 1.00 0.00 C ATOM 41 CE LYS A 4 4.224 -1.402 -10.348 1.00 0.00 C ATOM 42 NZ LYS A 4 3.876 -2.852 -10.324 1.00 0.00 N ATOM 0 H LYS A 4 3.785 -3.517 -6.016 1.00 0.00 H new ATOM 0 HA LYS A 4 6.158 -1.982 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.521 -2.957 -7.818 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.974 -2.134 -7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.071 0.034 -8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.652 -0.713 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.047 -0.265 -10.314 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.269 -1.980 -10.027 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.494 -0.846 -9.760 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.157 -1.032 -11.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.437 -3.119 -11.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.739 -3.414 -10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.209 -3.036 -9.547 1.00 0.00 H new ATOM 56 N LYS A 5 5.509 0.431 -5.392 1.00 0.00 N ATOM 57 CA LYS A 5 5.142 1.764 -4.922 1.00 0.00 C ATOM 58 C LYS A 5 3.963 2.358 -5.685 1.00 0.00 C ATOM 59 O LYS A 5 2.897 2.563 -5.135 1.00 0.00 O ATOM 60 CB LYS A 5 6.339 2.721 -4.989 1.00 0.00 C ATOM 61 CG LYS A 5 5.953 4.179 -4.781 1.00 0.00 C ATOM 62 CD LYS A 5 7.106 5.017 -4.265 1.00 0.00 C ATOM 63 CE LYS A 5 6.730 6.490 -4.222 1.00 0.00 C ATOM 64 NZ LYS A 5 7.524 7.232 -3.208 1.00 0.00 N ATOM 0 H LYS A 5 6.500 0.315 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 5 4.832 1.643 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.069 2.433 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.827 2.616 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.599 4.596 -5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.124 4.235 -4.076 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.388 4.680 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.977 4.878 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.889 6.935 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.668 6.588 -3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.204 8.221 -3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.393 6.792 -2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.531 7.203 -3.466 1.00 0.00 H new ATOM 78 N TRP A 6 4.139 2.635 -6.945 1.00 0.00 N ATOM 79 CA TRP A 6 3.068 3.223 -7.726 1.00 0.00 C ATOM 80 C TRP A 6 2.083 2.156 -8.178 1.00 0.00 C ATOM 81 O TRP A 6 1.471 2.257 -9.240 1.00 0.00 O ATOM 82 CB TRP A 6 3.649 3.996 -8.909 1.00 0.00 C ATOM 83 CG TRP A 6 4.849 4.830 -8.541 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.141 4.402 -8.441 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.864 6.222 -8.195 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.963 5.444 -8.092 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.203 6.572 -7.934 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.882 7.208 -8.094 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.580 7.865 -7.579 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.257 8.491 -7.738 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.595 8.810 -7.487 1.00 0.00 C ATOM 0 H TRP A 6 5.004 2.468 -7.458 1.00 0.00 H new ATOM 0 HA TRP A 6 2.517 3.927 -7.102 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.930 3.292 -9.692 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.878 4.644 -9.325 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.470 3.388 -8.612 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.974 5.387 -7.970 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.846 6.973 -8.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.613 8.113 -7.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.503 9.260 -7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.856 9.822 -7.215 1.00 0.00 H new ATOM 102 N GLU A 7 1.922 1.141 -7.344 1.00 0.00 N ATOM 103 CA GLU A 7 0.992 0.064 -7.624 1.00 0.00 C ATOM 104 C GLU A 7 -0.250 0.244 -6.766 1.00 0.00 C ATOM 105 O GLU A 7 -0.155 0.604 -5.592 1.00 0.00 O ATOM 106 CB GLU A 7 1.659 -1.282 -7.359 1.00 0.00 C ATOM 107 CG GLU A 7 0.807 -2.496 -7.665 1.00 0.00 C ATOM 108 CD GLU A 7 1.623 -3.768 -7.598 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.555 -3.910 -8.423 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.366 -4.601 -6.713 1.00 0.00 O ATOM 0 H GLU A 7 2.427 1.042 -6.464 1.00 0.00 H new ATOM 0 HA GLU A 7 0.697 0.088 -8.673 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.572 -1.340 -7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.957 -1.322 -6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.018 -2.553 -6.955 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.368 -2.394 -8.657 1.00 0.00 H new ATOM 299 N CYS A 19 3.611 -3.113 1.453 1.00 0.00 N ATOM 300 CA CYS A 19 4.698 -2.604 0.621 1.00 0.00 C ATOM 301 C CYS A 19 6.057 -3.115 1.076 1.00 0.00 C ATOM 302 O CYS A 19 6.204 -3.627 2.188 1.00 0.00 O ATOM 303 CB CYS A 19 4.712 -1.097 0.691 1.00 0.00 C ATOM 304 SG CYS A 19 3.294 -0.296 -0.114 1.00 0.00 S ATOM 0 HA CYS A 19 4.522 -2.954 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.739 -0.794 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.630 -0.732 0.230 1.00 0.00 H new ATOM 309 N CYS A 20 7.055 -2.945 0.215 1.00 0.00 N ATOM 310 CA CYS A 20 8.416 -3.354 0.526 1.00 0.00 C ATOM 311 C CYS A 20 8.962 -2.440 1.606 1.00 0.00 C ATOM 312 O CYS A 20 8.520 -1.296 1.717 1.00 0.00 O ATOM 313 CB CYS A 20 9.305 -3.267 -0.716 1.00 0.00 C ATOM 314 SG CYS A 20 8.550 -3.939 -2.239 1.00 0.00 S ATOM 0 H CYS A 20 6.944 -2.524 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 20 8.410 -4.388 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.568 -2.223 -0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.234 -3.802 -0.520 1.00 0.00 H new ATOM 319 N PRO A 21 9.915 -2.914 2.422 1.00 0.00 N ATOM 320 CA PRO A 21 10.486 -2.099 3.486 1.00 0.00 C ATOM 321 C PRO A 21 10.976 -0.762 2.967 1.00 0.00 C ATOM 322 O PRO A 21 11.874 -0.686 2.129 1.00 0.00 O ATOM 323 CB PRO A 21 11.642 -2.934 4.010 1.00 0.00 C ATOM 324 CG PRO A 21 11.273 -4.340 3.672 1.00 0.00 C ATOM 325 CD PRO A 21 10.503 -4.262 2.379 1.00 0.00 C ATOM 0 HA PRO A 21 9.753 -1.859 4.256 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.583 -2.647 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.769 -2.805 5.085 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.161 -4.962 3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.668 -4.786 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.154 -4.391 1.514 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.736 -5.035 2.319 1.00 0.00 H new ATOM 333 N GLY A 22 10.345 0.278 3.458 1.00 0.00 N ATOM 334 CA GLY A 22 10.672 1.622 3.041 1.00 0.00 C ATOM 335 C GLY A 22 9.484 2.323 2.414 1.00 0.00 C ATOM 336 O GLY A 22 9.349 3.539 2.522 1.00 0.00 O ATOM 0 H GLY A 22 9.598 0.219 4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.019 2.195 3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.494 1.591 2.326 1.00 0.00 H new ATOM 340 N LEU A 23 8.619 1.550 1.762 1.00 0.00 N ATOM 341 CA LEU A 23 7.436 2.093 1.117 1.00 0.00 C ATOM 342 C LEU A 23 6.196 1.740 1.928 1.00 0.00 C ATOM 343 O LEU A 23 6.177 0.718 2.620 1.00 0.00 O ATOM 344 CB LEU A 23 7.319 1.532 -0.301 1.00 0.00 C ATOM 345 CG LEU A 23 8.546 1.739 -1.191 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.375 1.006 -2.511 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.789 3.222 -1.431 1.00 0.00 C ATOM 0 H LEU A 23 8.720 0.539 1.669 1.00 0.00 H new ATOM 0 HA LEU A 23 7.521 3.178 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.115 0.463 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.458 1.992 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 23 9.416 1.328 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.257 1.164 -3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.251 -0.060 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.494 1.388 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.666 3.349 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.919 3.658 -1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.956 3.722 -0.477 1.00 0.00 H new ATOM 359 N ILE A 24 5.168 2.573 1.852 1.00 0.00 N ATOM 360 CA ILE A 24 3.931 2.328 2.593 1.00 0.00 C ATOM 361 C ILE A 24 2.698 2.736 1.790 1.00 0.00 C ATOM 362 O ILE A 24 2.664 3.807 1.185 1.00 0.00 O ATOM 363 CB ILE A 24 3.910 3.081 3.945 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.312 4.549 3.753 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.817 2.399 4.961 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.226 5.378 5.018 1.00 0.00 C ATOM 0 H ILE A 24 5.162 3.423 1.288 1.00 0.00 H new ATOM 0 HA ILE A 24 3.902 1.254 2.778 1.00 0.00 H new ATOM 0 HB ILE A 24 2.892 3.055 4.333 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.332 4.589 3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.670 4.995 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.785 2.947 5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.476 1.377 5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.840 2.385 4.584 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.526 6.404 4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.201 5.370 5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.889 4.958 5.774 1.00 0.00 H new ATOM 378 N CYS A 25 1.680 1.875 1.794 1.00 0.00 N ATOM 379 CA CYS A 25 0.437 2.162 1.078 1.00 0.00 C ATOM 380 C CYS A 25 -0.267 3.379 1.679 1.00 0.00 C ATOM 381 O CYS A 25 -0.385 3.499 2.897 1.00 0.00 O ATOM 382 CB CYS A 25 -0.509 0.957 1.114 1.00 0.00 C ATOM 383 SG CYS A 25 -0.091 -0.370 -0.063 1.00 0.00 S ATOM 0 H CYS A 25 1.691 0.979 2.282 1.00 0.00 H new ATOM 0 HA CYS A 25 0.698 2.375 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.511 0.543 2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.523 1.301 0.909 1.00 0.00 H new ATOM 0 HG CYS A 25 1.196 -0.553 -0.072 1.00 0.00 H new ATOM 388 N GLY A 26 -0.727 4.273 0.815 1.00 0.00 N ATOM 389 CA GLY A 26 -1.408 5.469 1.264 1.00 0.00 C ATOM 390 C GLY A 26 -2.663 5.757 0.457 1.00 0.00 C ATOM 391 O GLY A 26 -3.702 5.138 0.688 1.00 0.00 O ATOM 0 H GLY A 26 -0.639 4.189 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.672 5.360 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.730 6.319 1.192 1.00 0.00 H new ATOM 395 N PRO A 27 -2.599 6.700 -0.503 1.00 0.00 N ATOM 396 CA PRO A 27 -3.743 7.082 -1.348 1.00 0.00 C ATOM 397 C PRO A 27 -4.107 6.015 -2.381 1.00 0.00 C ATOM 398 O PRO A 27 -4.094 6.267 -3.585 1.00 0.00 O ATOM 399 CB PRO A 27 -3.275 8.370 -2.047 1.00 0.00 C ATOM 400 CG PRO A 27 -1.996 8.756 -1.377 1.00 0.00 C ATOM 401 CD PRO A 27 -1.407 7.487 -0.837 1.00 0.00 C ATOM 0 HA PRO A 27 -4.646 7.211 -0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.123 8.203 -3.113 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.020 9.160 -1.951 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.315 9.232 -2.083 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.177 9.473 -0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.782 6.984 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.783 7.669 0.038 1.00 0.00 H new ATOM 409 N PHE A 28 -4.417 4.824 -1.883 1.00 0.00 N ATOM 410 CA PHE A 28 -4.783 3.669 -2.709 1.00 0.00 C ATOM 411 C PHE A 28 -3.607 3.238 -3.590 1.00 0.00 C ATOM 412 O PHE A 28 -3.767 2.454 -4.523 1.00 0.00 O ATOM 413 CB PHE A 28 -6.052 3.941 -3.555 1.00 0.00 C ATOM 414 CG PHE A 28 -7.312 4.068 -2.739 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.462 5.086 -1.808 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.353 3.169 -2.911 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.623 5.202 -1.066 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.515 3.281 -2.173 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.650 4.299 -1.248 1.00 0.00 C ATOM 0 H PHE A 28 -4.423 4.626 -0.882 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.022 2.846 -2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.907 4.858 -4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.177 3.133 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.662 5.797 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.254 2.371 -3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.726 5.999 -0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.318 2.573 -2.319 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.557 4.387 -0.669 1.00 0.00 H new ATOM 429 N VAL A 29 -2.417 3.720 -3.238 1.00 0.00 N ATOM 430 CA VAL A 29 -1.178 3.388 -3.930 1.00 0.00 C ATOM 431 C VAL A 29 -0.070 3.461 -2.902 1.00 0.00 C ATOM 432 O VAL A 29 -0.264 4.044 -1.835 1.00 0.00 O ATOM 433 CB VAL A 29 -0.838 4.349 -5.105 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.823 4.187 -6.253 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.805 5.796 -4.631 1.00 0.00 C ATOM 0 H VAL A 29 -2.287 4.360 -2.454 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.290 2.398 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 29 0.154 4.084 -5.471 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.559 4.872 -7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.787 3.162 -6.622 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.830 4.411 -5.902 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.565 6.449 -5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.780 6.069 -4.226 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.046 5.908 -3.856 1.00 0.00 H new ATOM 445 N CYS A 30 1.067 2.884 -3.192 1.00 0.00 N ATOM 446 CA CYS A 30 2.173 2.903 -2.256 1.00 0.00 C ATOM 447 C CYS A 30 3.028 4.149 -2.472 1.00 0.00 C ATOM 448 O CYS A 30 3.096 4.688 -3.580 1.00 0.00 O ATOM 449 CB CYS A 30 3.017 1.641 -2.427 1.00 0.00 C ATOM 450 SG CYS A 30 4.128 1.304 -1.032 1.00 0.00 S ATOM 0 H CYS A 30 1.256 2.394 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 30 1.779 2.929 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.353 0.788 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.610 1.733 -3.337 1.00 0.00 H new ATOM 455 N VAL A 31 3.680 4.615 -1.423 1.00 0.00 N ATOM 456 CA VAL A 31 4.528 5.789 -1.520 1.00 0.00 C ATOM 457 C VAL A 31 5.788 5.585 -0.695 1.00 0.00 C ATOM 458 O VAL A 31 5.787 4.678 0.160 1.00 0.00 O ATOM 459 CB VAL A 31 3.814 7.081 -1.049 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.679 7.456 -1.991 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.296 6.930 0.375 1.00 0.00 C ATOM 462 OXT VAL A 31 6.774 6.319 -0.930 1.00 0.00 O ATOM 0 H VAL A 31 3.639 4.198 -0.493 1.00 0.00 H new ATOM 0 HA VAL A 31 4.777 5.915 -2.574 1.00 0.00 H new ATOM 0 HB VAL A 31 4.548 7.887 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.197 8.366 -1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.077 7.624 -2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.949 6.647 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.799 7.851 0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.587 6.103 0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.131 6.728 1.046 1.00 0.00 H new