USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -102:sc= 0.102 (180deg=0.0013) 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 149:sc= -1.21 (180deg=-2.72!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0402 USER MOD Single : A 19 SER OG : rot 120:sc= 0.991 USER MOD Single : A 22 SER OG : rot -57:sc= 1.02 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.806 2.467 -4.108 1.00 0.00 N ATOM 2 CA CYS A 1 10.669 2.159 -3.195 1.00 0.00 C ATOM 3 C CYS A 1 9.590 3.234 -3.329 1.00 0.00 C ATOM 4 O CYS A 1 9.802 4.270 -3.928 1.00 0.00 O ATOM 5 CB CYS A 1 11.165 2.108 -1.752 1.00 0.00 C ATOM 6 SG CYS A 1 11.579 3.773 -1.178 1.00 0.00 S ATOM 0 H1 CYS A 1 11.747 1.862 -4.952 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.761 3.466 -4.394 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.705 2.288 -3.616 1.00 0.00 H new ATOM 0 HA CYS A 1 10.247 1.191 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.398 1.674 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.041 1.463 -1.683 1.00 0.00 H new ATOM 13 N LYS A 2 8.432 2.993 -2.778 1.00 0.00 N ATOM 14 CA LYS A 2 7.338 3.996 -2.876 1.00 0.00 C ATOM 15 C LYS A 2 7.149 4.687 -1.521 1.00 0.00 C ATOM 16 O LYS A 2 8.047 4.727 -0.709 1.00 0.00 O ATOM 17 CB LYS A 2 6.043 3.291 -3.290 1.00 0.00 C ATOM 18 CG LYS A 2 6.224 2.657 -4.673 1.00 0.00 C ATOM 19 CD LYS A 2 6.514 3.747 -5.708 1.00 0.00 C ATOM 20 CE LYS A 2 5.392 3.776 -6.750 1.00 0.00 C ATOM 21 NZ LYS A 2 5.557 2.635 -7.697 1.00 0.00 N ATOM 0 H LYS A 2 8.198 2.144 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 2 7.594 4.747 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.784 2.525 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.219 4.004 -3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.043 1.938 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.325 2.107 -4.952 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.594 4.717 -5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.471 3.556 -6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.422 3.714 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.413 4.720 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.794 2.657 -8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.476 2.713 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.516 1.739 -7.171 1.00 0.00 H new ATOM 35 N GLY A 3 5.990 5.236 -1.269 1.00 0.00 N ATOM 36 CA GLY A 3 5.758 5.923 0.036 1.00 0.00 C ATOM 37 C GLY A 3 4.257 5.972 0.329 1.00 0.00 C ATOM 38 O GLY A 3 3.440 5.741 -0.539 1.00 0.00 O ATOM 0 H GLY A 3 5.195 5.239 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.278 5.394 0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.166 6.933 0.005 1.00 0.00 H new ATOM 42 N LYS A 4 3.880 6.263 1.547 1.00 0.00 N ATOM 43 CA LYS A 4 2.431 6.315 1.879 1.00 0.00 C ATOM 44 C LYS A 4 1.682 7.091 0.803 1.00 0.00 C ATOM 45 O LYS A 4 2.233 7.932 0.124 1.00 0.00 O ATOM 46 CB LYS A 4 2.231 7.008 3.221 1.00 0.00 C ATOM 47 CG LYS A 4 1.188 6.244 4.027 1.00 0.00 C ATOM 48 CD LYS A 4 -0.070 7.098 4.187 1.00 0.00 C ATOM 49 CE LYS A 4 -0.122 7.668 5.605 1.00 0.00 C ATOM 50 NZ LYS A 4 0.561 8.993 5.635 1.00 0.00 N ATOM 0 H LYS A 4 4.512 6.466 2.321 1.00 0.00 H new ATOM 0 HA LYS A 4 2.046 5.297 1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.173 7.048 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.908 8.038 3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.942 5.308 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.590 5.985 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.068 7.908 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.958 6.497 3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.158 7.774 5.928 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.361 6.983 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.525 9.380 6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.553 8.879 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.082 9.645 4.982 1.00 0.00 H new ATOM 64 N GLY A 5 0.426 6.804 0.644 1.00 0.00 N ATOM 65 CA GLY A 5 -0.376 7.513 -0.394 1.00 0.00 C ATOM 66 C GLY A 5 -0.224 6.775 -1.721 1.00 0.00 C ATOM 67 O GLY A 5 -1.178 6.569 -2.446 1.00 0.00 O ATOM 0 H GLY A 5 -0.085 6.108 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.425 7.550 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.037 8.544 -0.494 1.00 0.00 H new ATOM 71 N ALA A 6 0.973 6.359 -2.036 1.00 0.00 N ATOM 72 CA ALA A 6 1.192 5.615 -3.298 1.00 0.00 C ATOM 73 C ALA A 6 0.498 4.268 -3.183 1.00 0.00 C ATOM 74 O ALA A 6 1.135 3.250 -2.997 1.00 0.00 O ATOM 75 CB ALA A 6 2.689 5.396 -3.509 1.00 0.00 C ATOM 0 H ALA A 6 1.808 6.505 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 6 0.791 6.178 -4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.849 4.848 -4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.194 6.361 -3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.094 4.822 -2.675 1.00 0.00 H new ATOM 81 N LYS A 7 -0.805 4.266 -3.258 1.00 0.00 N ATOM 82 CA LYS A 7 -1.576 2.998 -3.130 1.00 0.00 C ATOM 83 C LYS A 7 -0.809 1.841 -3.762 1.00 0.00 C ATOM 84 O LYS A 7 0.060 2.031 -4.590 1.00 0.00 O ATOM 85 CB LYS A 7 -2.930 3.152 -3.815 1.00 0.00 C ATOM 86 CG LYS A 7 -2.714 3.368 -5.312 1.00 0.00 C ATOM 87 CD LYS A 7 -3.244 4.748 -5.713 1.00 0.00 C ATOM 88 CE LYS A 7 -4.741 4.833 -5.410 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.234 6.201 -5.732 1.00 0.00 N ATOM 0 H LYS A 7 -1.374 5.100 -3.404 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.724 2.782 -2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.539 2.263 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.473 3.995 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.653 3.291 -5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.226 2.591 -5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.708 5.526 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.067 4.922 -6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.284 4.091 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.924 4.606 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.252 6.261 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.723 6.899 -5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.072 6.400 -6.740 1.00 0.00 H new ATOM 103 N CYS A 8 -1.112 0.636 -3.368 1.00 0.00 N ATOM 104 CA CYS A 8 -0.370 -0.519 -3.933 1.00 0.00 C ATOM 105 C CYS A 8 -1.362 -1.585 -4.425 1.00 0.00 C ATOM 106 O CYS A 8 -2.561 -1.401 -4.373 1.00 0.00 O ATOM 107 CB CYS A 8 0.599 -1.044 -2.838 1.00 0.00 C ATOM 108 SG CYS A 8 0.270 -2.766 -2.367 1.00 0.00 S ATOM 0 H CYS A 8 -1.834 0.404 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 8 0.222 -0.231 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.625 -0.961 -3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.519 -0.410 -1.955 1.00 0.00 H new ATOM 113 N SER A 9 -0.866 -2.689 -4.912 1.00 0.00 N ATOM 114 CA SER A 9 -1.768 -3.759 -5.423 1.00 0.00 C ATOM 115 C SER A 9 -2.081 -4.746 -4.304 1.00 0.00 C ATOM 116 O SER A 9 -2.229 -5.932 -4.525 1.00 0.00 O ATOM 117 CB SER A 9 -1.065 -4.503 -6.535 1.00 0.00 C ATOM 118 OG SER A 9 -1.623 -4.132 -7.789 1.00 0.00 O ATOM 0 H SER A 9 0.130 -2.897 -4.978 1.00 0.00 H new ATOM 0 HA SER A 9 -2.692 -3.309 -5.787 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.001 -4.277 -6.519 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.165 -5.578 -6.386 1.00 0.00 H new ATOM 0 HG SER A 9 -1.164 -4.615 -8.507 1.00 0.00 H new ATOM 124 N ARG A 10 -2.185 -4.244 -3.117 1.00 0.00 N ATOM 125 CA ARG A 10 -2.503 -5.096 -1.931 1.00 0.00 C ATOM 126 C ARG A 10 -1.220 -5.668 -1.317 1.00 0.00 C ATOM 127 O ARG A 10 -0.776 -5.226 -0.275 1.00 0.00 O ATOM 128 CB ARG A 10 -3.432 -6.241 -2.341 1.00 0.00 C ATOM 129 CG ARG A 10 -4.180 -6.752 -1.112 1.00 0.00 C ATOM 130 CD ARG A 10 -5.218 -5.718 -0.682 1.00 0.00 C ATOM 131 NE ARG A 10 -5.025 -5.386 0.762 1.00 0.00 N ATOM 132 CZ ARG A 10 -4.899 -6.329 1.662 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.132 -7.579 1.357 1.00 0.00 N ATOM 134 NH2 ARG A 10 -4.594 -6.013 2.890 1.00 0.00 N ATOM 0 H ARG A 10 -2.061 -3.254 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.002 -4.475 -1.187 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.140 -5.897 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.855 -7.049 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.668 -7.700 -1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.479 -6.940 -0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.122 -4.818 -1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.223 -6.107 -0.845 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.991 -4.409 1.052 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.415 -7.828 0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.030 -8.305 2.067 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.455 -5.035 3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.495 -6.743 3.595 1.00 0.00 H new ATOM 148 N LEU A 11 -0.629 -6.657 -1.932 1.00 0.00 N ATOM 149 CA LEU A 11 0.608 -7.254 -1.349 1.00 0.00 C ATOM 150 C LEU A 11 1.790 -7.100 -2.312 1.00 0.00 C ATOM 151 O LEU A 11 2.574 -8.011 -2.490 1.00 0.00 O ATOM 152 CB LEU A 11 0.370 -8.741 -1.074 1.00 0.00 C ATOM 153 CG LEU A 11 -0.131 -8.923 0.360 1.00 0.00 C ATOM 154 CD1 LEU A 11 -1.637 -9.193 0.348 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.588 -10.108 1.009 1.00 0.00 C ATOM 0 H LEU A 11 -0.946 -7.075 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 11 0.844 -6.733 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.360 -9.139 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.293 -9.301 -1.221 1.00 0.00 H new ATOM 0 HG LEU A 11 0.073 -8.016 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.992 -9.322 1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.154 -8.351 -0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.840 -10.099 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.230 -10.236 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.386 -11.014 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.661 -9.919 1.022 1.00 0.00 H new ATOM 167 N MET A 12 1.940 -5.956 -2.923 1.00 0.00 N ATOM 168 CA MET A 12 3.090 -5.764 -3.853 1.00 0.00 C ATOM 169 C MET A 12 4.324 -5.384 -3.031 1.00 0.00 C ATOM 170 O MET A 12 5.449 -5.558 -3.458 1.00 0.00 O ATOM 171 CB MET A 12 2.770 -4.647 -4.852 1.00 0.00 C ATOM 172 CG MET A 12 3.108 -5.116 -6.270 1.00 0.00 C ATOM 173 SD MET A 12 4.601 -4.270 -6.848 1.00 0.00 S ATOM 174 CE MET A 12 3.779 -2.840 -7.597 1.00 0.00 C ATOM 0 H MET A 12 1.321 -5.152 -2.820 1.00 0.00 H new ATOM 0 HA MET A 12 3.279 -6.685 -4.405 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.715 -4.379 -4.788 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.342 -3.752 -4.608 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.262 -6.195 -6.280 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.276 -4.906 -6.942 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.428 -1.968 -7.524 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.569 -3.049 -8.646 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.844 -2.642 -7.072 1.00 0.00 H new ATOM 184 N TYR A 13 4.114 -4.876 -1.848 1.00 0.00 N ATOM 185 CA TYR A 13 5.259 -4.489 -0.974 1.00 0.00 C ATOM 186 C TYR A 13 6.154 -3.481 -1.697 1.00 0.00 C ATOM 187 O TYR A 13 7.255 -3.795 -2.105 1.00 0.00 O ATOM 188 CB TYR A 13 6.071 -5.734 -0.619 1.00 0.00 C ATOM 189 CG TYR A 13 5.522 -6.340 0.648 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.388 -7.158 0.595 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.144 -6.079 1.875 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.875 -7.716 1.771 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.630 -6.637 3.051 1.00 0.00 C ATOM 194 CZ TYR A 13 4.495 -7.458 2.998 1.00 0.00 C ATOM 195 OH TYR A 13 3.988 -8.008 4.158 1.00 0.00 O ATOM 0 H TYR A 13 3.191 -4.711 -1.446 1.00 0.00 H new ATOM 0 HA TYR A 13 4.874 -4.031 -0.063 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.024 -6.458 -1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.121 -5.472 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.909 -7.358 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.019 -5.448 1.914 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.999 -8.347 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.107 -6.435 3.999 1.00 0.00 H new ATOM 0 HH TYR A 13 4.538 -7.729 4.920 1.00 0.00 H new ATOM 205 N ASP A 14 5.693 -2.270 -1.854 1.00 0.00 N ATOM 206 CA ASP A 14 6.516 -1.243 -2.542 1.00 0.00 C ATOM 207 C ASP A 14 6.715 -0.038 -1.620 1.00 0.00 C ATOM 208 O ASP A 14 7.571 0.794 -1.850 1.00 0.00 O ATOM 209 CB ASP A 14 5.795 -0.790 -3.810 1.00 0.00 C ATOM 210 CG ASP A 14 5.123 -1.993 -4.477 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.685 -3.074 -4.412 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.058 -1.812 -5.045 1.00 0.00 O ATOM 0 H ASP A 14 4.779 -1.950 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 14 7.487 -1.668 -2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.049 -0.033 -3.566 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.503 -0.329 -4.498 1.00 0.00 H new ATOM 217 N CYS A 15 5.938 0.066 -0.575 1.00 0.00 N ATOM 218 CA CYS A 15 6.095 1.227 0.352 1.00 0.00 C ATOM 219 C CYS A 15 7.419 1.128 1.074 1.00 0.00 C ATOM 220 O CYS A 15 7.724 0.166 1.753 1.00 0.00 O ATOM 221 CB CYS A 15 4.961 1.270 1.378 1.00 0.00 C ATOM 222 SG CYS A 15 3.422 0.662 0.641 1.00 0.00 S ATOM 0 H CYS A 15 5.205 -0.598 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 15 6.062 2.141 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.222 0.662 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.823 2.291 1.735 1.00 0.00 H new ATOM 227 N CYS A 16 8.200 2.139 0.917 1.00 0.00 N ATOM 228 CA CYS A 16 9.527 2.193 1.560 1.00 0.00 C ATOM 229 C CYS A 16 9.411 1.859 3.051 1.00 0.00 C ATOM 230 O CYS A 16 10.217 1.132 3.596 1.00 0.00 O ATOM 231 CB CYS A 16 10.055 3.607 1.392 1.00 0.00 C ATOM 232 SG CYS A 16 11.766 3.545 0.820 1.00 0.00 S ATOM 0 H CYS A 16 7.969 2.957 0.353 1.00 0.00 H new ATOM 0 HA CYS A 16 10.200 1.468 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.441 4.154 0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.996 4.144 2.339 1.00 0.00 H new ATOM 237 N THR A 17 8.422 2.390 3.720 1.00 0.00 N ATOM 238 CA THR A 17 8.270 2.105 5.178 1.00 0.00 C ATOM 239 C THR A 17 7.420 0.841 5.371 1.00 0.00 C ATOM 240 O THR A 17 7.814 -0.237 4.974 1.00 0.00 O ATOM 241 CB THR A 17 7.616 3.308 5.866 1.00 0.00 C ATOM 242 OG1 THR A 17 6.554 3.794 5.056 1.00 0.00 O ATOM 243 CG2 THR A 17 8.657 4.411 6.064 1.00 0.00 C ATOM 0 H THR A 17 7.714 3.007 3.322 1.00 0.00 H new ATOM 0 HA THR A 17 9.249 1.935 5.626 1.00 0.00 H new ATOM 0 HB THR A 17 7.223 3.005 6.836 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.133 4.562 5.495 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.192 5.267 6.553 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.471 4.036 6.685 1.00 0.00 H new ATOM 0 HG23 THR A 17 9.051 4.717 5.095 1.00 0.00 H new ATOM 251 N GLY A 18 6.267 0.954 5.978 1.00 0.00 N ATOM 252 CA GLY A 18 5.417 -0.251 6.187 1.00 0.00 C ATOM 253 C GLY A 18 5.065 -0.868 4.834 1.00 0.00 C ATOM 254 O GLY A 18 5.855 -0.859 3.910 1.00 0.00 O ATOM 0 H GLY A 18 5.880 1.827 6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.944 -0.978 6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.507 0.021 6.722 1.00 0.00 H new ATOM 258 N SER A 19 3.886 -1.401 4.706 1.00 0.00 N ATOM 259 CA SER A 19 3.489 -2.016 3.410 1.00 0.00 C ATOM 260 C SER A 19 2.196 -1.368 2.914 1.00 0.00 C ATOM 261 O SER A 19 1.934 -0.208 3.164 1.00 0.00 O ATOM 262 CB SER A 19 3.269 -3.515 3.607 1.00 0.00 C ATOM 263 OG SER A 19 3.504 -4.190 2.379 1.00 0.00 O ATOM 0 H SER A 19 3.179 -1.438 5.441 1.00 0.00 H new ATOM 0 HA SER A 19 4.277 -1.859 2.674 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.940 -3.894 4.378 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.251 -3.703 3.949 1.00 0.00 H new ATOM 0 HG SER A 19 4.236 -4.831 2.493 1.00 0.00 H new ATOM 269 N CYS A 20 1.387 -2.109 2.212 1.00 0.00 N ATOM 270 CA CYS A 20 0.111 -1.540 1.697 1.00 0.00 C ATOM 271 C CYS A 20 -0.929 -1.519 2.819 1.00 0.00 C ATOM 272 O CYS A 20 -1.408 -2.549 3.250 1.00 0.00 O ATOM 273 CB CYS A 20 -0.397 -2.411 0.549 1.00 0.00 C ATOM 274 SG CYS A 20 0.996 -2.903 -0.491 1.00 0.00 S ATOM 0 H CYS A 20 1.554 -3.086 1.972 1.00 0.00 H new ATOM 0 HA CYS A 20 0.279 -0.523 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.901 -3.294 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.130 -1.862 -0.042 1.00 0.00 H new ATOM 279 N ARG A 21 -1.290 -0.356 3.292 1.00 0.00 N ATOM 280 CA ARG A 21 -2.308 -0.278 4.379 1.00 0.00 C ATOM 281 C ARG A 21 -3.651 0.133 3.778 1.00 0.00 C ATOM 282 O ARG A 21 -3.724 0.994 2.925 1.00 0.00 O ATOM 283 CB ARG A 21 -1.882 0.758 5.422 1.00 0.00 C ATOM 284 CG ARG A 21 -2.246 0.252 6.819 1.00 0.00 C ATOM 285 CD ARG A 21 -2.323 1.433 7.791 1.00 0.00 C ATOM 286 NE ARG A 21 -3.609 1.379 8.543 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.765 2.087 9.632 1.00 0.00 C ATOM 288 NH1 ARG A 21 -2.792 2.838 10.070 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.895 2.040 10.283 1.00 0.00 N ATOM 0 H ARG A 21 -0.925 0.541 2.973 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.397 -1.252 4.860 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.809 0.936 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.376 1.710 5.228 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.202 -0.270 6.790 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.501 -0.466 7.162 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.483 1.401 8.485 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.249 2.373 7.244 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.370 0.788 8.207 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.908 2.874 9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.916 3.389 10.919 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.656 1.452 9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.018 2.592 11.132 1.00 0.00 H new ATOM 303 N SER A 22 -4.714 -0.478 4.211 1.00 0.00 N ATOM 304 CA SER A 22 -6.051 -0.125 3.656 1.00 0.00 C ATOM 305 C SER A 22 -5.969 -0.090 2.126 1.00 0.00 C ATOM 306 O SER A 22 -6.710 0.613 1.468 1.00 0.00 O ATOM 307 CB SER A 22 -6.477 1.249 4.178 1.00 0.00 C ATOM 308 OG SER A 22 -7.609 1.698 3.445 1.00 0.00 O ATOM 0 H SER A 22 -4.718 -1.207 4.925 1.00 0.00 H new ATOM 0 HA SER A 22 -6.784 -0.870 3.966 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.717 1.189 5.240 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.657 1.960 4.076 1.00 0.00 H new ATOM 0 HG SER A 22 -7.394 1.714 2.489 1.00 0.00 H new ATOM 314 N GLY A 23 -5.067 -0.850 1.556 1.00 0.00 N ATOM 315 CA GLY A 23 -4.927 -0.874 0.070 1.00 0.00 C ATOM 316 C GLY A 23 -3.997 0.249 -0.381 1.00 0.00 C ATOM 317 O GLY A 23 -3.498 0.243 -1.489 1.00 0.00 O ATOM 0 H GLY A 23 -4.420 -1.457 2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.531 -1.837 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.905 -0.759 -0.398 1.00 0.00 H new ATOM 321 N LYS A 24 -3.760 1.214 0.462 1.00 0.00 N ATOM 322 CA LYS A 24 -2.862 2.327 0.061 1.00 0.00 C ATOM 323 C LYS A 24 -1.491 2.132 0.704 1.00 0.00 C ATOM 324 O LYS A 24 -1.364 1.463 1.708 1.00 0.00 O ATOM 325 CB LYS A 24 -3.442 3.663 0.523 1.00 0.00 C ATOM 326 CG LYS A 24 -4.063 4.391 -0.671 1.00 0.00 C ATOM 327 CD LYS A 24 -3.481 5.803 -0.764 1.00 0.00 C ATOM 328 CE LYS A 24 -4.483 6.811 -0.199 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.148 7.099 1.223 1.00 0.00 N ATOM 0 H LYS A 24 -4.147 1.279 1.404 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.768 2.330 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.195 3.497 1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.659 4.276 0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.862 3.842 -1.591 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.146 4.439 -0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.544 5.858 -0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.253 6.045 -1.802 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.459 7.731 -0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.495 6.414 -0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.829 7.784 1.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.193 6.219 1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.188 7.495 1.280 1.00 0.00 H new ATOM 343 N CYS A 25 -0.463 2.717 0.152 1.00 0.00 N ATOM 344 CA CYS A 25 0.878 2.552 0.777 1.00 0.00 C ATOM 345 C CYS A 25 0.849 3.208 2.153 1.00 0.00 C ATOM 346 O CYS A 25 -0.091 3.904 2.488 1.00 0.00 O ATOM 347 CB CYS A 25 1.952 3.225 -0.083 1.00 0.00 C ATOM 348 SG CYS A 25 3.009 1.964 -0.848 1.00 0.00 S ATOM 0 H CYS A 25 -0.492 3.292 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 25 1.114 1.491 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.483 3.836 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.555 3.894 0.531 1.00 0.00 H new HETATM 353 N NH2 A 26 1.844 3.020 2.972 1.00 0.00 N TER 355 NH2 A 26