USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 1 CYS N :NH3+ -149:sc= 1.05 (180deg=0.287) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= -0.0859 (180deg=-0.778) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -10:sc= -1.49! USER MOD Single : A 17 THR OG1 : rot -65:sc= 0.857 USER MOD Single : A 19 SER OG : rot -62:sc= -0.153 USER MOD Single : A 22 SER OG : rot -45:sc= 0.00341 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.426 -8.849 4.756 1.00 0.00 N ATOM 2 CA CYS A 1 -1.136 -7.764 3.774 1.00 0.00 C ATOM 3 C CYS A 1 -1.996 -7.939 2.532 1.00 0.00 C ATOM 4 O CYS A 1 -2.889 -8.762 2.473 1.00 0.00 O ATOM 5 CB CYS A 1 0.327 -7.794 3.336 1.00 0.00 C ATOM 6 SG CYS A 1 1.073 -9.413 3.658 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.288 -8.489 5.722 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.410 -9.166 4.642 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.783 -9.649 4.589 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.354 -6.815 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.396 -7.564 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.884 -7.022 3.866 1.00 0.00 H new ATOM 13 N LYS A 2 -1.703 -7.167 1.532 1.00 0.00 N ATOM 14 CA LYS A 2 -2.450 -7.251 0.254 1.00 0.00 C ATOM 15 C LYS A 2 -1.471 -6.927 -0.871 1.00 0.00 C ATOM 16 O LYS A 2 -0.468 -6.280 -0.660 1.00 0.00 O ATOM 17 CB LYS A 2 -3.596 -6.235 0.256 1.00 0.00 C ATOM 18 CG LYS A 2 -4.605 -6.603 1.347 1.00 0.00 C ATOM 19 CD LYS A 2 -6.022 -6.317 0.845 1.00 0.00 C ATOM 20 CE LYS A 2 -6.767 -7.637 0.645 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.139 -7.523 1.217 1.00 0.00 N ATOM 0 H LYS A 2 -0.962 -6.466 1.546 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.874 -8.246 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.206 -5.232 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.086 -6.222 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.506 -7.656 1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.405 -6.029 2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.554 -5.692 1.562 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.982 -5.764 -0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.823 -7.879 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.226 -8.450 1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.647 -8.420 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.075 -7.311 2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.653 -6.758 0.736 1.00 0.00 H new ATOM 35 N GLY A 3 -1.729 -7.372 -2.058 1.00 0.00 N ATOM 36 CA GLY A 3 -0.791 -7.081 -3.162 1.00 0.00 C ATOM 37 C GLY A 3 -1.198 -5.784 -3.851 1.00 0.00 C ATOM 38 O GLY A 3 -1.512 -4.791 -3.223 1.00 0.00 O ATOM 0 H GLY A 3 -2.548 -7.924 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.225 -6.996 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.792 -7.902 -3.879 1.00 0.00 H new ATOM 42 N LYS A 4 -1.191 -5.795 -5.142 1.00 0.00 N ATOM 43 CA LYS A 4 -1.563 -4.576 -5.900 1.00 0.00 C ATOM 44 C LYS A 4 -3.067 -4.354 -5.805 1.00 0.00 C ATOM 45 O LYS A 4 -3.832 -5.275 -5.603 1.00 0.00 O ATOM 46 CB LYS A 4 -1.157 -4.725 -7.369 1.00 0.00 C ATOM 47 CG LYS A 4 -1.370 -6.170 -7.823 1.00 0.00 C ATOM 48 CD LYS A 4 -0.031 -6.912 -7.798 1.00 0.00 C ATOM 49 CE LYS A 4 -0.282 -8.418 -7.703 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.726 -8.933 -9.029 1.00 0.00 N ATOM 0 H LYS A 4 -0.942 -6.602 -5.715 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.041 -3.720 -5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.746 -4.049 -7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.111 -4.445 -7.497 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.086 -6.667 -7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.790 -6.189 -8.828 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.540 -6.684 -8.698 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.566 -6.578 -6.949 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.627 -8.930 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.041 -8.624 -6.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.897 -9.957 -8.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.604 -8.453 -9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.013 -8.749 -9.738 1.00 0.00 H new ATOM 64 N GLY A 5 -3.497 -3.135 -5.946 1.00 0.00 N ATOM 65 CA GLY A 5 -4.952 -2.853 -5.858 1.00 0.00 C ATOM 66 C GLY A 5 -5.317 -2.563 -4.404 1.00 0.00 C ATOM 67 O GLY A 5 -6.367 -2.023 -4.116 1.00 0.00 O ATOM 0 H GLY A 5 -2.905 -2.323 -6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.209 -2.001 -6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.523 -3.705 -6.226 1.00 0.00 H new ATOM 71 N ALA A 6 -4.459 -2.909 -3.479 1.00 0.00 N ATOM 72 CA ALA A 6 -4.776 -2.637 -2.052 1.00 0.00 C ATOM 73 C ALA A 6 -4.723 -1.129 -1.810 1.00 0.00 C ATOM 74 O ALA A 6 -3.794 -0.457 -2.213 1.00 0.00 O ATOM 75 CB ALA A 6 -3.755 -3.333 -1.155 1.00 0.00 C ATOM 0 H ALA A 6 -3.562 -3.363 -3.651 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.772 -3.015 -1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.991 -3.131 -0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.787 -4.408 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.757 -2.958 -1.381 1.00 0.00 H new ATOM 81 N LYS A 7 -5.713 -0.591 -1.157 1.00 0.00 N ATOM 82 CA LYS A 7 -5.717 0.876 -0.893 1.00 0.00 C ATOM 83 C LYS A 7 -5.045 1.141 0.454 1.00 0.00 C ATOM 84 O LYS A 7 -5.586 0.827 1.495 1.00 0.00 O ATOM 85 CB LYS A 7 -7.158 1.389 -0.853 1.00 0.00 C ATOM 86 CG LYS A 7 -7.493 2.076 -2.178 1.00 0.00 C ATOM 87 CD LYS A 7 -8.918 1.711 -2.595 1.00 0.00 C ATOM 88 CE LYS A 7 -8.901 0.376 -3.339 1.00 0.00 C ATOM 89 NZ LYS A 7 -8.196 0.542 -4.642 1.00 0.00 N ATOM 0 H LYS A 7 -6.519 -1.101 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.175 1.392 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.845 0.561 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.283 2.089 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.399 3.157 -2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.787 1.767 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.560 1.643 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.333 2.491 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.400 -0.382 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.920 0.028 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.834 0.273 -5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.909 1.535 -4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.353 -0.066 -4.660 1.00 0.00 H new ATOM 103 N CYS A 8 -3.870 1.709 0.451 1.00 0.00 N ATOM 104 CA CYS A 8 -3.191 1.970 1.751 1.00 0.00 C ATOM 105 C CYS A 8 -2.260 3.177 1.640 1.00 0.00 C ATOM 106 O CYS A 8 -2.234 3.871 0.646 1.00 0.00 O ATOM 107 CB CYS A 8 -2.412 0.710 2.171 1.00 0.00 C ATOM 108 SG CYS A 8 -0.621 0.825 1.819 1.00 0.00 S ATOM 0 H CYS A 8 -3.358 2.000 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.937 2.201 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.557 0.539 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.824 -0.155 1.651 1.00 0.00 H new ATOM 113 N SER A 9 -1.463 3.393 2.645 1.00 0.00 N ATOM 114 CA SER A 9 -0.489 4.512 2.606 1.00 0.00 C ATOM 115 C SER A 9 0.911 3.915 2.738 1.00 0.00 C ATOM 116 O SER A 9 1.071 2.716 2.847 1.00 0.00 O ATOM 117 CB SER A 9 -0.753 5.471 3.768 1.00 0.00 C ATOM 118 OG SER A 9 -1.862 6.299 3.450 1.00 0.00 O ATOM 0 H SER A 9 -1.445 2.836 3.499 1.00 0.00 H new ATOM 0 HA SER A 9 -0.583 5.066 1.672 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.954 4.909 4.680 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.129 6.082 3.958 1.00 0.00 H new ATOM 0 HG SER A 9 -2.035 6.914 4.193 1.00 0.00 H new ATOM 124 N ARG A 10 1.924 4.723 2.740 1.00 0.00 N ATOM 125 CA ARG A 10 3.294 4.173 2.883 1.00 0.00 C ATOM 126 C ARG A 10 3.627 4.146 4.377 1.00 0.00 C ATOM 127 O ARG A 10 4.288 3.252 4.866 1.00 0.00 O ATOM 128 CB ARG A 10 4.320 5.051 2.146 1.00 0.00 C ATOM 129 CG ARG A 10 3.615 6.070 1.243 1.00 0.00 C ATOM 130 CD ARG A 10 3.446 7.390 1.999 1.00 0.00 C ATOM 131 NE ARG A 10 3.532 8.527 1.040 1.00 0.00 N ATOM 132 CZ ARG A 10 4.659 8.787 0.436 1.00 0.00 C ATOM 133 NH1 ARG A 10 5.789 8.630 1.068 1.00 0.00 N ATOM 134 NH2 ARG A 10 4.655 9.207 -0.801 1.00 0.00 N ATOM 0 H ARG A 10 1.866 5.737 2.649 1.00 0.00 H new ATOM 0 HA ARG A 10 3.336 3.174 2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.946 5.572 2.870 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.980 4.423 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.196 6.230 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.642 5.687 0.935 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.485 7.406 2.513 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.218 7.485 2.763 1.00 0.00 H new ATOM 0 HE ARG A 10 2.710 9.102 0.856 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.792 8.304 2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.670 8.833 0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.771 9.332 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.536 9.410 -1.273 1.00 0.00 H new ATOM 148 N LEU A 11 3.154 5.128 5.104 1.00 0.00 N ATOM 149 CA LEU A 11 3.415 5.179 6.571 1.00 0.00 C ATOM 150 C LEU A 11 2.684 4.015 7.235 1.00 0.00 C ATOM 151 O LEU A 11 3.204 3.363 8.118 1.00 0.00 O ATOM 152 CB LEU A 11 2.894 6.502 7.139 1.00 0.00 C ATOM 153 CG LEU A 11 3.797 6.967 8.284 1.00 0.00 C ATOM 154 CD1 LEU A 11 4.084 5.795 9.225 1.00 0.00 C ATOM 155 CD2 LEU A 11 5.114 7.493 7.711 1.00 0.00 C ATOM 0 H LEU A 11 2.595 5.900 4.740 1.00 0.00 H new ATOM 0 HA LEU A 11 4.486 5.107 6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.867 7.259 6.355 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.872 6.377 7.497 1.00 0.00 H new ATOM 0 HG LEU A 11 3.296 7.760 8.839 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.727 6.131 10.039 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.146 5.420 9.635 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.583 4.999 8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.758 7.825 8.525 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.612 6.699 7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.912 8.331 7.044 1.00 0.00 H new ATOM 167 N MET A 12 1.494 3.730 6.789 1.00 0.00 N ATOM 168 CA MET A 12 0.742 2.586 7.363 1.00 0.00 C ATOM 169 C MET A 12 1.151 1.357 6.566 1.00 0.00 C ATOM 170 O MET A 12 1.583 0.362 7.113 1.00 0.00 O ATOM 171 CB MET A 12 -0.764 2.820 7.214 1.00 0.00 C ATOM 172 CG MET A 12 -1.192 3.998 8.090 1.00 0.00 C ATOM 173 SD MET A 12 -2.462 3.448 9.256 1.00 0.00 S ATOM 174 CE MET A 12 -2.533 4.959 10.249 1.00 0.00 C ATOM 0 H MET A 12 1.011 4.242 6.051 1.00 0.00 H new ATOM 0 HA MET A 12 0.961 2.465 8.424 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.009 3.022 6.171 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.311 1.923 7.502 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.333 4.394 8.631 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.578 4.806 7.469 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.269 4.838 11.044 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.554 5.153 10.688 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.819 5.798 9.615 1.00 0.00 H new ATOM 184 N TYR A 13 1.067 1.450 5.266 1.00 0.00 N ATOM 185 CA TYR A 13 1.497 0.320 4.402 1.00 0.00 C ATOM 186 C TYR A 13 0.745 -0.963 4.773 1.00 0.00 C ATOM 187 O TYR A 13 0.713 -1.376 5.914 1.00 0.00 O ATOM 188 CB TYR A 13 2.984 0.130 4.599 1.00 0.00 C ATOM 189 CG TYR A 13 3.676 -0.108 3.279 1.00 0.00 C ATOM 190 CD1 TYR A 13 3.282 -1.167 2.453 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.729 0.728 2.893 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.944 -1.387 1.238 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.388 0.509 1.681 1.00 0.00 C ATOM 194 CZ TYR A 13 4.998 -0.547 0.853 1.00 0.00 C ATOM 195 OH TYR A 13 5.656 -0.763 -0.337 1.00 0.00 O ATOM 0 H TYR A 13 0.716 2.267 4.765 1.00 0.00 H new ATOM 0 HA TYR A 13 1.274 0.541 3.358 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.406 1.011 5.082 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.162 -0.714 5.265 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.470 -1.813 2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.033 1.543 3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.642 -2.203 0.598 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.200 1.156 1.384 1.00 0.00 H new ATOM 0 HH TYR A 13 5.379 -1.625 -0.712 1.00 0.00 H new ATOM 205 N ASP A 14 0.141 -1.596 3.808 1.00 0.00 N ATOM 206 CA ASP A 14 -0.609 -2.851 4.090 1.00 0.00 C ATOM 207 C ASP A 14 -0.261 -3.902 3.033 1.00 0.00 C ATOM 208 O ASP A 14 -0.760 -5.009 3.059 1.00 0.00 O ATOM 209 CB ASP A 14 -2.111 -2.565 4.050 1.00 0.00 C ATOM 210 CG ASP A 14 -2.535 -2.255 2.613 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.659 -2.076 1.783 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.729 -2.202 2.367 1.00 0.00 O ATOM 0 H ASP A 14 0.134 -1.298 2.833 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.336 -3.225 5.077 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.666 -3.425 4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.349 -1.723 4.700 1.00 0.00 H new ATOM 217 N CYS A 15 0.591 -3.567 2.100 1.00 0.00 N ATOM 218 CA CYS A 15 0.963 -4.552 1.051 1.00 0.00 C ATOM 219 C CYS A 15 2.298 -5.206 1.411 1.00 0.00 C ATOM 220 O CYS A 15 3.244 -4.544 1.788 1.00 0.00 O ATOM 221 CB CYS A 15 1.067 -3.852 -0.303 1.00 0.00 C ATOM 222 SG CYS A 15 -0.600 -3.568 -0.955 1.00 0.00 S ATOM 0 H CYS A 15 1.042 -2.656 2.022 1.00 0.00 H new ATOM 0 HA CYS A 15 0.195 -5.323 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.595 -2.905 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.644 -4.462 -0.998 1.00 0.00 H new ATOM 227 N CYS A 16 2.375 -6.505 1.308 1.00 0.00 N ATOM 228 CA CYS A 16 3.642 -7.204 1.656 1.00 0.00 C ATOM 229 C CYS A 16 4.675 -7.000 0.546 1.00 0.00 C ATOM 230 O CYS A 16 5.805 -6.631 0.800 1.00 0.00 O ATOM 231 CB CYS A 16 3.378 -8.694 1.828 1.00 0.00 C ATOM 232 SG CYS A 16 3.058 -9.055 3.575 1.00 0.00 S ATOM 0 H CYS A 16 1.615 -7.111 0.998 1.00 0.00 H new ATOM 0 HA CYS A 16 4.027 -6.791 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.524 -8.995 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.236 -9.269 1.478 1.00 0.00 H new ATOM 237 N THR A 17 4.303 -7.241 -0.681 1.00 0.00 N ATOM 238 CA THR A 17 5.271 -7.062 -1.799 1.00 0.00 C ATOM 239 C THR A 17 4.709 -6.060 -2.807 1.00 0.00 C ATOM 240 O THR A 17 4.502 -6.374 -3.963 1.00 0.00 O ATOM 241 CB THR A 17 5.504 -8.405 -2.493 1.00 0.00 C ATOM 242 OG1 THR A 17 6.311 -8.206 -3.647 1.00 0.00 O ATOM 243 CG2 THR A 17 4.161 -9.005 -2.905 1.00 0.00 C ATOM 0 H THR A 17 3.372 -7.554 -0.957 1.00 0.00 H new ATOM 0 HA THR A 17 6.215 -6.688 -1.403 1.00 0.00 H new ATOM 0 HB THR A 17 6.010 -9.086 -1.809 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.822 -7.661 -4.298 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.326 -9.962 -3.400 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.543 -9.156 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.654 -8.326 -3.590 1.00 0.00 H new ATOM 251 N GLY A 18 4.464 -4.854 -2.379 1.00 0.00 N ATOM 252 CA GLY A 18 3.920 -3.826 -3.309 1.00 0.00 C ATOM 253 C GLY A 18 4.149 -2.440 -2.710 1.00 0.00 C ATOM 254 O GLY A 18 4.454 -2.306 -1.544 1.00 0.00 O ATOM 0 H GLY A 18 4.617 -4.535 -1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.409 -3.901 -4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.856 -3.993 -3.474 1.00 0.00 H new ATOM 258 N SER A 19 4.007 -1.407 -3.492 1.00 0.00 N ATOM 259 CA SER A 19 4.222 -0.033 -2.956 1.00 0.00 C ATOM 260 C SER A 19 2.906 0.509 -2.400 1.00 0.00 C ATOM 261 O SER A 19 1.966 -0.225 -2.171 1.00 0.00 O ATOM 262 CB SER A 19 4.723 0.880 -4.079 1.00 0.00 C ATOM 263 OG SER A 19 3.647 1.675 -4.560 1.00 0.00 O ATOM 0 H SER A 19 3.752 -1.454 -4.478 1.00 0.00 H new ATOM 0 HA SER A 19 4.964 -0.065 -2.158 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.525 1.519 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.138 0.282 -4.890 1.00 0.00 H new ATOM 0 HG SER A 19 2.952 1.094 -4.933 1.00 0.00 H new ATOM 269 N CYS A 20 2.833 1.791 -2.193 1.00 0.00 N ATOM 270 CA CYS A 20 1.582 2.397 -1.668 1.00 0.00 C ATOM 271 C CYS A 20 1.730 3.909 -1.759 1.00 0.00 C ATOM 272 O CYS A 20 2.372 4.535 -0.939 1.00 0.00 O ATOM 273 CB CYS A 20 1.330 1.963 -0.225 1.00 0.00 C ATOM 274 SG CYS A 20 -0.444 1.622 -0.031 1.00 0.00 S ATOM 0 H CYS A 20 3.592 2.450 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 20 0.726 2.064 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.915 1.074 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.644 2.745 0.467 1.00 0.00 H new ATOM 279 N ARG A 21 1.171 4.492 -2.776 1.00 0.00 N ATOM 280 CA ARG A 21 1.307 5.955 -2.962 1.00 0.00 C ATOM 281 C ARG A 21 -0.011 6.500 -3.505 1.00 0.00 C ATOM 282 O ARG A 21 -0.608 5.929 -4.397 1.00 0.00 O ATOM 283 CB ARG A 21 2.451 6.202 -3.951 1.00 0.00 C ATOM 284 CG ARG A 21 2.322 7.593 -4.582 1.00 0.00 C ATOM 285 CD ARG A 21 1.985 7.450 -6.069 1.00 0.00 C ATOM 286 NE ARG A 21 3.244 7.445 -6.865 1.00 0.00 N ATOM 287 CZ ARG A 21 3.244 6.980 -8.085 1.00 0.00 C ATOM 288 NH1 ARG A 21 2.543 7.573 -9.012 1.00 0.00 N ATOM 289 NH2 ARG A 21 3.945 5.919 -8.378 1.00 0.00 N ATOM 0 H ARG A 21 0.622 4.014 -3.491 1.00 0.00 H new ATOM 0 HA ARG A 21 1.531 6.459 -2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.409 6.116 -3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.437 5.440 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.544 8.163 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.253 8.147 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.430 6.527 -6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.344 8.271 -6.388 1.00 0.00 H new ATOM 0 HE ARG A 21 4.107 7.805 -6.457 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.994 8.402 -8.784 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.545 7.208 -9.964 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.492 5.454 -7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.945 5.555 -9.331 1.00 0.00 H new ATOM 303 N SER A 22 -0.485 7.581 -2.954 1.00 0.00 N ATOM 304 CA SER A 22 -1.783 8.140 -3.418 1.00 0.00 C ATOM 305 C SER A 22 -2.916 7.294 -2.828 1.00 0.00 C ATOM 306 O SER A 22 -4.082 7.561 -3.043 1.00 0.00 O ATOM 307 CB SER A 22 -1.844 8.102 -4.946 1.00 0.00 C ATOM 308 OG SER A 22 -2.790 9.057 -5.405 1.00 0.00 O ATOM 0 H SER A 22 -0.030 8.101 -2.203 1.00 0.00 H new ATOM 0 HA SER A 22 -1.884 9.175 -3.090 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.861 8.317 -5.365 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.124 7.105 -5.285 1.00 0.00 H new ATOM 0 HG SER A 22 -3.604 8.998 -4.862 1.00 0.00 H new ATOM 314 N GLY A 23 -2.575 6.278 -2.071 1.00 0.00 N ATOM 315 CA GLY A 23 -3.621 5.420 -1.452 1.00 0.00 C ATOM 316 C GLY A 23 -3.741 4.095 -2.212 1.00 0.00 C ATOM 317 O GLY A 23 -4.658 3.334 -1.983 1.00 0.00 O ATOM 0 H GLY A 23 -1.614 6.010 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.372 5.227 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.579 5.940 -1.460 1.00 0.00 H new ATOM 321 N LYS A 24 -2.845 3.807 -3.124 1.00 0.00 N ATOM 322 CA LYS A 24 -2.968 2.534 -3.890 1.00 0.00 C ATOM 323 C LYS A 24 -1.643 1.772 -3.886 1.00 0.00 C ATOM 324 O LYS A 24 -0.578 2.352 -3.853 1.00 0.00 O ATOM 325 CB LYS A 24 -3.358 2.851 -5.337 1.00 0.00 C ATOM 326 CG LYS A 24 -3.974 4.252 -5.423 1.00 0.00 C ATOM 327 CD LYS A 24 -4.670 4.426 -6.774 1.00 0.00 C ATOM 328 CE LYS A 24 -4.655 5.905 -7.166 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.536 6.114 -8.350 1.00 0.00 N ATOM 0 H LYS A 24 -2.045 4.391 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.732 1.916 -3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.480 2.792 -5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.070 2.110 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.689 4.396 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.199 5.009 -5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.165 3.831 -7.535 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.697 4.064 -6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.998 6.517 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.637 6.221 -7.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.526 7.119 -8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.190 5.541 -9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.508 5.828 -8.114 1.00 0.00 H new ATOM 343 N CYS A 25 -1.705 0.467 -3.932 1.00 0.00 N ATOM 344 CA CYS A 25 -0.452 -0.338 -3.941 1.00 0.00 C ATOM 345 C CYS A 25 0.058 -0.482 -5.375 1.00 0.00 C ATOM 346 O CYS A 25 -0.689 -0.821 -6.272 1.00 0.00 O ATOM 347 CB CYS A 25 -0.720 -1.723 -3.356 1.00 0.00 C ATOM 348 SG CYS A 25 -0.603 -1.637 -1.549 1.00 0.00 S ATOM 0 H CYS A 25 -2.569 -0.074 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 25 0.300 0.169 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.709 -2.071 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.001 -2.442 -3.746 1.00 0.00 H new HETATM 353 N NH2 A 26 1.315 -0.243 -5.626 1.00 0.00 N TER 356 NH2 A 26