USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 1 CYS N :NH3+ -142:sc= 1.13 (180deg=0.269) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -129:sc= -0.0127 (180deg=-0.238) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 108:sc= 0.508! USER MOD Single : A 19 SER OG : rot -118:sc= 0.573 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.835 -0.478 -9.733 1.00 0.00 N ATOM 2 CA CYS A 1 1.949 -0.488 -8.288 1.00 0.00 C ATOM 3 C CYS A 1 2.439 0.869 -7.801 1.00 0.00 C ATOM 4 O CYS A 1 2.707 1.736 -8.631 1.00 0.00 O ATOM 5 CB CYS A 1 2.908 -1.595 -7.861 1.00 0.00 C ATOM 6 SG CYS A 1 4.261 -1.885 -9.027 1.00 0.00 S ATOM 0 H1 CYS A 1 0.994 -1.019 -10.019 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.745 0.503 -10.067 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.683 -0.910 -10.151 1.00 0.00 H new ATOM 0 HA CYS A 1 0.973 -0.681 -7.843 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.328 -1.342 -6.888 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.346 -2.520 -7.735 1.00 0.00 H new ATOM 13 N LYS A 2 2.546 1.026 -6.490 1.00 0.00 N ATOM 14 CA LYS A 2 3.004 2.283 -5.923 1.00 0.00 C ATOM 15 C LYS A 2 4.244 2.027 -5.062 1.00 0.00 C ATOM 16 O LYS A 2 4.398 0.947 -4.496 1.00 0.00 O ATOM 17 CB LYS A 2 1.868 2.978 -5.170 1.00 0.00 C ATOM 18 CG LYS A 2 1.604 4.373 -5.742 1.00 0.00 C ATOM 19 CD LYS A 2 0.311 4.962 -5.174 1.00 0.00 C ATOM 20 CE LYS A 2 -0.638 5.386 -6.298 1.00 0.00 C ATOM 21 NZ LYS A 2 -2.044 5.133 -5.911 1.00 0.00 N ATOM 0 H LYS A 2 2.324 0.304 -5.804 1.00 0.00 H new ATOM 0 HA LYS A 2 3.299 2.972 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.961 2.376 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.122 3.057 -4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.441 5.031 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.536 4.318 -6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.179 4.226 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.544 5.822 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.500 6.444 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.401 4.837 -7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.675 5.426 -6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.175 4.119 -5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.271 5.676 -5.054 1.00 0.00 H new ATOM 35 N GLY A 3 5.096 3.039 -4.994 1.00 0.00 N ATOM 36 CA GLY A 3 6.317 2.937 -4.214 1.00 0.00 C ATOM 37 C GLY A 3 6.006 2.803 -2.722 1.00 0.00 C ATOM 38 O GLY A 3 5.173 3.536 -2.190 1.00 0.00 O ATOM 0 H GLY A 3 4.965 3.933 -5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.895 2.075 -4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.935 3.819 -4.382 1.00 0.00 H new ATOM 42 N LYS A 4 6.690 1.861 -2.089 1.00 0.00 N ATOM 43 CA LYS A 4 6.495 1.622 -0.669 1.00 0.00 C ATOM 44 C LYS A 4 6.331 2.962 0.052 1.00 0.00 C ATOM 45 O LYS A 4 7.007 3.935 -0.277 1.00 0.00 O ATOM 46 CB LYS A 4 7.629 0.759 -0.111 1.00 0.00 C ATOM 47 CG LYS A 4 8.833 1.619 0.278 1.00 0.00 C ATOM 48 CD LYS A 4 9.573 2.120 -0.965 1.00 0.00 C ATOM 49 CE LYS A 4 9.505 3.645 -1.066 1.00 0.00 C ATOM 50 NZ LYS A 4 10.819 4.198 -1.459 1.00 0.00 N ATOM 0 H LYS A 4 7.380 1.255 -2.533 1.00 0.00 H new ATOM 0 HA LYS A 4 5.580 1.055 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.276 0.207 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.930 0.022 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.500 2.468 0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.513 1.038 0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.614 1.801 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.136 1.673 -1.858 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.749 3.933 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.199 4.065 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.755 5.234 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.532 3.939 -0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.096 3.811 -2.384 1.00 0.00 H new ATOM 64 N GLY A 5 5.429 2.968 1.022 1.00 0.00 N ATOM 65 CA GLY A 5 5.166 4.172 1.792 1.00 0.00 C ATOM 66 C GLY A 5 4.229 5.114 1.035 1.00 0.00 C ATOM 67 O GLY A 5 4.063 6.271 1.418 1.00 0.00 O ATOM 0 H GLY A 5 4.871 2.158 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.722 3.905 2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.105 4.683 2.007 1.00 0.00 H new ATOM 71 N ALA A 6 3.641 4.584 -0.027 1.00 0.00 N ATOM 72 CA ALA A 6 2.724 5.364 -0.843 1.00 0.00 C ATOM 73 C ALA A 6 1.290 5.109 -0.374 1.00 0.00 C ATOM 74 O ALA A 6 0.894 3.963 -0.172 1.00 0.00 O ATOM 75 CB ALA A 6 2.927 5.012 -2.318 1.00 0.00 C ATOM 0 H ALA A 6 3.781 3.624 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 6 2.923 6.430 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.240 5.597 -2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.953 5.238 -2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.733 3.950 -2.469 1.00 0.00 H new ATOM 81 N LYS A 7 0.552 6.198 -0.216 1.00 0.00 N ATOM 82 CA LYS A 7 -0.830 6.107 0.223 1.00 0.00 C ATOM 83 C LYS A 7 -1.590 5.144 -0.691 1.00 0.00 C ATOM 84 O LYS A 7 -1.626 5.334 -1.905 1.00 0.00 O ATOM 85 CB LYS A 7 -1.459 7.500 0.309 1.00 0.00 C ATOM 86 CG LYS A 7 -2.370 7.616 1.532 1.00 0.00 C ATOM 87 CD LYS A 7 -3.448 8.679 1.314 1.00 0.00 C ATOM 88 CE LYS A 7 -4.732 8.320 2.063 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.641 7.543 1.191 1.00 0.00 N ATOM 0 H LYS A 7 0.885 7.147 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.882 5.697 1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.674 8.254 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.032 7.701 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.839 6.653 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.776 7.870 2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.083 9.648 1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.659 8.775 0.249 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.490 7.741 2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.230 9.229 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.508 7.308 1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.886 8.108 0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.169 6.666 0.891 1.00 0.00 H new ATOM 103 N CYS A 8 -2.180 4.131 -0.072 1.00 0.00 N ATOM 104 CA CYS A 8 -2.936 3.139 -0.816 1.00 0.00 C ATOM 105 C CYS A 8 -4.426 3.385 -0.568 1.00 0.00 C ATOM 106 O CYS A 8 -4.809 4.443 -0.070 1.00 0.00 O ATOM 107 CB CYS A 8 -2.524 1.715 -0.439 1.00 0.00 C ATOM 108 SG CYS A 8 -3.393 1.022 1.015 1.00 0.00 S ATOM 0 H CYS A 8 -2.149 3.977 0.936 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.724 3.240 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.700 1.063 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.452 1.702 -0.244 1.00 0.00 H new ATOM 113 N SER A 9 -5.225 2.392 -0.927 1.00 0.00 N ATOM 114 CA SER A 9 -6.665 2.488 -0.750 1.00 0.00 C ATOM 115 C SER A 9 -7.072 1.854 0.581 1.00 0.00 C ATOM 116 O SER A 9 -7.818 2.451 1.355 1.00 0.00 O ATOM 117 CB SER A 9 -7.408 1.817 -1.906 1.00 0.00 C ATOM 118 OG SER A 9 -7.679 2.729 -2.968 1.00 0.00 O ATOM 0 H SER A 9 -4.903 1.516 -1.340 1.00 0.00 H new ATOM 0 HA SER A 9 -6.939 3.543 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.814 0.986 -2.285 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.345 1.398 -1.540 1.00 0.00 H new ATOM 0 HG SER A 9 -8.153 2.262 -3.687 1.00 0.00 H new ATOM 124 N ARG A 10 -6.563 0.651 0.808 1.00 0.00 N ATOM 125 CA ARG A 10 -6.864 -0.070 2.032 1.00 0.00 C ATOM 126 C ARG A 10 -6.154 -1.426 2.037 1.00 0.00 C ATOM 127 O ARG A 10 -5.420 -1.742 2.971 1.00 0.00 O ATOM 128 CB ARG A 10 -8.370 -0.291 2.185 1.00 0.00 C ATOM 129 CG ARG A 10 -8.720 -0.716 3.613 1.00 0.00 C ATOM 130 CD ARG A 10 -10.150 -1.254 3.690 1.00 0.00 C ATOM 131 NE ARG A 10 -10.260 -2.245 4.784 1.00 0.00 N ATOM 132 CZ ARG A 10 -11.411 -2.810 5.173 1.00 0.00 C ATOM 133 NH1 ARG A 10 -12.558 -2.486 4.559 1.00 0.00 N ATOM 134 NH2 ARG A 10 -11.416 -3.699 6.176 1.00 0.00 N ATOM 0 H ARG A 10 -5.944 0.158 0.164 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.510 0.533 2.868 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.903 0.626 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.702 -1.055 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.021 -1.481 3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.611 0.134 4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.847 -0.434 3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.425 -1.715 2.742 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.406 -2.515 5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.554 -1.809 3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.434 -2.916 4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.544 -3.946 6.643 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.292 -4.129 6.472 1.00 0.00 H new ATOM 148 N LEU A 11 -6.400 -2.190 0.984 1.00 0.00 N ATOM 149 CA LEU A 11 -5.793 -3.505 0.854 1.00 0.00 C ATOM 150 C LEU A 11 -6.134 -4.087 -0.518 1.00 0.00 C ATOM 151 O LEU A 11 -6.756 -5.144 -0.611 1.00 0.00 O ATOM 152 CB LEU A 11 -6.206 -4.402 2.023 1.00 0.00 C ATOM 153 CG LEU A 11 -5.631 -5.819 2.016 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.851 -6.101 3.302 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.730 -6.856 1.773 1.00 0.00 C ATOM 0 H LEU A 11 -7.011 -1.924 0.212 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.707 -3.430 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.908 -3.915 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.294 -4.473 2.034 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.926 -5.897 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.453 -7.115 3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.029 -5.391 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.515 -5.998 4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.294 -7.855 1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.477 -6.786 2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.203 -6.666 0.809 1.00 0.00 H new ATOM 167 N MET A 12 -5.713 -3.371 -1.550 1.00 0.00 N ATOM 168 CA MET A 12 -5.967 -3.803 -2.915 1.00 0.00 C ATOM 169 C MET A 12 -4.666 -4.203 -3.614 1.00 0.00 C ATOM 170 O MET A 12 -4.604 -4.246 -4.841 1.00 0.00 O ATOM 171 CB MET A 12 -6.638 -2.671 -3.693 1.00 0.00 C ATOM 172 CG MET A 12 -7.871 -2.152 -2.952 1.00 0.00 C ATOM 173 SD MET A 12 -8.903 -1.212 -4.067 1.00 0.00 S ATOM 174 CE MET A 12 -9.702 -2.544 -4.946 1.00 0.00 C ATOM 0 H MET A 12 -5.198 -2.495 -1.469 1.00 0.00 H new ATOM 0 HA MET A 12 -6.624 -4.673 -2.885 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.929 -1.857 -3.841 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.927 -3.026 -4.682 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.435 -2.988 -2.538 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.565 -1.527 -2.113 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.605 -2.381 -6.019 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.231 -3.490 -4.679 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.758 -2.575 -4.677 1.00 0.00 H new ATOM 184 N TYR A 13 -3.657 -4.485 -2.802 1.00 0.00 N ATOM 185 CA TYR A 13 -2.361 -4.879 -3.327 1.00 0.00 C ATOM 186 C TYR A 13 -2.001 -4.062 -4.569 1.00 0.00 C ATOM 187 O TYR A 13 -2.199 -4.516 -5.695 1.00 0.00 O ATOM 188 CB TYR A 13 -2.496 -6.351 -3.722 1.00 0.00 C ATOM 189 CG TYR A 13 -3.024 -7.250 -2.601 1.00 0.00 C ATOM 190 CD1 TYR A 13 -2.239 -7.507 -1.495 1.00 0.00 C ATOM 191 CD2 TYR A 13 -4.283 -7.804 -2.697 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.735 -8.352 -0.441 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.779 -8.651 -1.642 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.981 -8.883 -0.566 1.00 0.00 C ATOM 195 OH TYR A 13 -4.449 -9.681 0.429 1.00 0.00 O ATOM 0 H TYR A 13 -3.711 -4.448 -1.784 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.580 -4.715 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.164 -6.427 -4.580 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.522 -6.721 -4.043 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.252 -7.074 -1.421 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.897 -7.603 -3.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.131 -8.560 0.430 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.763 -9.092 -1.705 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.352 -9.988 0.205 1.00 0.00 H new ATOM 205 N ASP A 14 -1.477 -2.870 -4.323 1.00 0.00 N ATOM 206 CA ASP A 14 -1.088 -1.985 -5.407 1.00 0.00 C ATOM 207 C ASP A 14 0.323 -1.454 -5.144 1.00 0.00 C ATOM 208 O ASP A 14 0.717 -0.427 -5.695 1.00 0.00 O ATOM 209 CB ASP A 14 -2.032 -0.785 -5.505 1.00 0.00 C ATOM 210 CG ASP A 14 -1.653 0.412 -4.632 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.967 0.354 -3.423 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.057 1.357 -5.192 1.00 0.00 O ATOM 0 H ASP A 14 -1.313 -2.497 -3.388 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.128 -2.553 -6.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.073 -0.459 -6.544 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.036 -1.110 -5.233 1.00 0.00 H new ATOM 217 N CYS A 15 1.046 -2.178 -4.302 1.00 0.00 N ATOM 218 CA CYS A 15 2.405 -1.793 -3.959 1.00 0.00 C ATOM 219 C CYS A 15 3.365 -2.557 -4.872 1.00 0.00 C ATOM 220 O CYS A 15 3.053 -3.657 -5.326 1.00 0.00 O ATOM 221 CB CYS A 15 2.705 -2.038 -2.479 1.00 0.00 C ATOM 222 SG CYS A 15 1.332 -1.638 -1.339 1.00 0.00 S ATOM 0 H CYS A 15 0.716 -3.029 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 15 2.534 -0.722 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.975 -3.086 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.576 -1.447 -2.197 1.00 0.00 H new ATOM 227 N CYS A 16 4.515 -1.945 -5.112 1.00 0.00 N ATOM 228 CA CYS A 16 5.524 -2.555 -5.963 1.00 0.00 C ATOM 229 C CYS A 16 6.359 -3.510 -5.109 1.00 0.00 C ATOM 230 O CYS A 16 7.021 -4.402 -5.635 1.00 0.00 O ATOM 231 CB CYS A 16 6.391 -1.502 -6.656 1.00 0.00 C ATOM 232 SG CYS A 16 5.778 -0.958 -8.291 1.00 0.00 S ATOM 0 H CYS A 16 4.771 -1.033 -4.733 1.00 0.00 H new ATOM 0 HA CYS A 16 5.039 -3.115 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.470 -0.631 -6.005 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.398 -1.902 -6.776 1.00 0.00 H new ATOM 237 N THR A 17 6.301 -3.290 -3.803 1.00 0.00 N ATOM 238 CA THR A 17 7.043 -4.121 -2.871 1.00 0.00 C ATOM 239 C THR A 17 6.170 -5.272 -2.369 1.00 0.00 C ATOM 240 O THR A 17 6.429 -6.434 -2.681 1.00 0.00 O ATOM 241 CB THR A 17 7.565 -3.222 -1.748 1.00 0.00 C ATOM 242 OG1 THR A 17 6.391 -2.833 -1.040 1.00 0.00 O ATOM 243 CG2 THR A 17 8.137 -1.903 -2.273 1.00 0.00 C ATOM 0 H THR A 17 5.752 -2.548 -3.369 1.00 0.00 H new ATOM 0 HA THR A 17 7.898 -4.591 -3.357 1.00 0.00 H new ATOM 0 HB THR A 17 8.333 -3.753 -1.185 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.364 -3.292 -0.174 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.493 -1.302 -1.436 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.966 -2.110 -2.950 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.360 -1.356 -2.807 1.00 0.00 H new ATOM 251 N GLY A 18 5.153 -4.911 -1.600 1.00 0.00 N ATOM 252 CA GLY A 18 4.240 -5.899 -1.052 1.00 0.00 C ATOM 253 C GLY A 18 2.804 -5.374 -1.045 1.00 0.00 C ATOM 254 O GLY A 18 2.221 -5.133 -2.102 1.00 0.00 O ATOM 0 H GLY A 18 4.941 -3.947 -1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.293 -6.815 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.542 -6.155 -0.037 1.00 0.00 H new ATOM 258 N SER A 19 2.272 -5.212 0.158 1.00 0.00 N ATOM 259 CA SER A 19 0.915 -4.719 0.316 1.00 0.00 C ATOM 260 C SER A 19 0.927 -3.381 1.056 1.00 0.00 C ATOM 261 O SER A 19 1.971 -2.742 1.173 1.00 0.00 O ATOM 262 CB SER A 19 0.046 -5.732 1.066 1.00 0.00 C ATOM 263 OG SER A 19 0.265 -7.064 0.611 1.00 0.00 O ATOM 0 H SER A 19 2.757 -5.414 1.032 1.00 0.00 H new ATOM 0 HA SER A 19 0.486 -4.575 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.260 -5.674 2.133 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.005 -5.473 0.937 1.00 0.00 H new ATOM 0 HG SER A 19 -0.566 -7.421 0.233 1.00 0.00 H new ATOM 269 N CYS A 20 -0.246 -2.995 1.536 1.00 0.00 N ATOM 270 CA CYS A 20 -0.383 -1.743 2.261 1.00 0.00 C ATOM 271 C CYS A 20 0.139 -1.952 3.684 1.00 0.00 C ATOM 272 O CYS A 20 0.097 -3.065 4.206 1.00 0.00 O ATOM 273 CB CYS A 20 -1.829 -1.239 2.251 1.00 0.00 C ATOM 274 SG CYS A 20 -2.009 0.577 2.382 1.00 0.00 S ATOM 0 H CYS A 20 -1.110 -3.527 1.437 1.00 0.00 H new ATOM 0 HA CYS A 20 0.206 -0.969 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.309 -1.572 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.367 -1.704 3.077 1.00 0.00 H new ATOM 279 N ARG A 21 0.617 -0.864 4.269 1.00 0.00 N ATOM 280 CA ARG A 21 1.146 -0.915 5.621 1.00 0.00 C ATOM 281 C ARG A 21 0.750 0.346 6.394 1.00 0.00 C ATOM 282 O ARG A 21 1.506 1.315 6.436 1.00 0.00 O ATOM 283 CB ARG A 21 2.672 -1.040 5.612 1.00 0.00 C ATOM 284 CG ARG A 21 3.107 -2.382 5.020 1.00 0.00 C ATOM 285 CD ARG A 21 4.530 -2.737 5.453 1.00 0.00 C ATOM 286 NE ARG A 21 4.506 -3.890 6.380 1.00 0.00 N ATOM 287 CZ ARG A 21 5.477 -4.167 7.261 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.557 -3.376 7.339 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.369 -5.235 8.063 1.00 0.00 N ATOM 0 H ARG A 21 0.649 0.057 3.832 1.00 0.00 H new ATOM 0 HA ARG A 21 0.723 -1.793 6.109 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.104 -0.225 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.055 -0.945 6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.420 -3.165 5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.055 -2.338 3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.136 -2.976 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.995 -1.879 5.939 1.00 0.00 H new ATOM 0 HE ARG A 21 3.699 -4.513 6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.639 -2.564 6.728 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.296 -3.587 8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.548 -5.837 8.003 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.108 -5.446 8.734 1.00 0.00 H new ATOM 303 N SER A 22 -0.434 0.291 6.986 1.00 0.00 N ATOM 304 CA SER A 22 -0.939 1.416 7.754 1.00 0.00 C ATOM 305 C SER A 22 -1.392 2.533 6.811 1.00 0.00 C ATOM 306 O SER A 22 -1.377 3.706 7.180 1.00 0.00 O ATOM 307 CB SER A 22 0.120 1.939 8.726 1.00 0.00 C ATOM 308 OG SER A 22 -0.399 2.108 10.042 1.00 0.00 O ATOM 0 H SER A 22 -1.058 -0.515 6.949 1.00 0.00 H new ATOM 0 HA SER A 22 -1.793 1.075 8.339 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.960 1.245 8.754 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.506 2.892 8.363 1.00 0.00 H new ATOM 0 HG SER A 22 0.309 2.442 10.632 1.00 0.00 H new ATOM 314 N GLY A 23 -1.783 2.127 5.612 1.00 0.00 N ATOM 315 CA GLY A 23 -2.239 3.080 4.612 1.00 0.00 C ATOM 316 C GLY A 23 -1.114 3.434 3.638 1.00 0.00 C ATOM 317 O GLY A 23 -1.343 4.116 2.641 1.00 0.00 O ATOM 0 H GLY A 23 -1.794 1.153 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.082 2.661 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.597 3.985 5.103 1.00 0.00 H new ATOM 321 N LYS A 24 0.079 2.954 3.961 1.00 0.00 N ATOM 322 CA LYS A 24 1.239 3.211 3.126 1.00 0.00 C ATOM 323 C LYS A 24 1.804 1.882 2.623 1.00 0.00 C ATOM 324 O LYS A 24 2.065 0.974 3.412 1.00 0.00 O ATOM 325 CB LYS A 24 2.261 4.067 3.879 1.00 0.00 C ATOM 326 CG LYS A 24 1.579 4.911 4.958 1.00 0.00 C ATOM 327 CD LYS A 24 2.292 6.253 5.136 1.00 0.00 C ATOM 328 CE LYS A 24 2.749 6.444 6.584 1.00 0.00 C ATOM 329 NZ LYS A 24 1.824 7.348 7.304 1.00 0.00 N ATOM 0 H LYS A 24 0.266 2.389 4.789 1.00 0.00 H new ATOM 0 HA LYS A 24 0.955 3.791 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.013 3.424 4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.782 4.719 3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.537 5.082 4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.577 4.368 5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.153 6.302 4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.622 7.065 4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.790 5.479 7.089 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.758 6.857 6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.148 7.467 8.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.805 8.274 6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.868 6.939 7.303 1.00 0.00 H new ATOM 343 N CYS A 25 1.977 1.807 1.311 1.00 0.00 N ATOM 344 CA CYS A 25 2.507 0.604 0.692 1.00 0.00 C ATOM 345 C CYS A 25 3.726 0.147 1.496 1.00 0.00 C ATOM 346 O CYS A 25 4.461 0.941 2.078 1.00 0.00 O ATOM 347 CB CYS A 25 2.847 0.829 -0.782 1.00 0.00 C ATOM 348 SG CYS A 25 1.481 0.478 -1.948 1.00 0.00 S ATOM 0 H CYS A 25 1.759 2.561 0.659 1.00 0.00 H new ATOM 0 HA CYS A 25 1.749 -0.179 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.161 1.864 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.699 0.202 -1.043 1.00 0.00 H new ATOM 353 N GLY A 26 3.925 -1.173 1.516 1.00 0.00 N ATOM 354 CA GLY A 26 5.037 -1.764 2.234 1.00 0.00 C ATOM 355 C GLY A 26 4.981 -3.282 2.138 1.00 0.00 C ATOM 356 O GLY A 26 4.067 -3.913 2.640 1.00 0.00 O ATOM 357 OXT GLY A 26 5.863 -3.902 1.549 1.00 0.00 O ATOM 0 H GLY A 26 3.325 -1.847 1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.979 -1.401 1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.008 -1.458 3.280 1.00 0.00 H new TER 361 GLY A 26