USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -156:sc= 0.567 (180deg=0.179) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= -0.217 (180deg=-1.31) USER MOD Single : A 7 LYS NZ :NH3+ -121:sc= 0.06 (180deg=0) 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 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -46:sc= 0.00389 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.718 -9.110 5.311 1.00 0.00 N ATOM 2 CA CYS A 1 -0.548 -7.994 4.338 1.00 0.00 C ATOM 3 C CYS A 1 -1.769 -7.913 3.426 1.00 0.00 C ATOM 4 O CYS A 1 -2.823 -8.439 3.721 1.00 0.00 O ATOM 5 CB CYS A 1 0.702 -8.230 3.489 1.00 0.00 C ATOM 6 SG CYS A 1 0.627 -9.871 2.732 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.134 -8.929 6.153 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.717 -9.177 5.591 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.421 -10.004 4.870 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.442 -7.059 4.888 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.777 -7.466 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.595 -8.146 4.108 1.00 0.00 H new ATOM 13 N LYS A 2 -1.623 -7.246 2.321 1.00 0.00 N ATOM 14 CA LYS A 2 -2.749 -7.097 1.369 1.00 0.00 C ATOM 15 C LYS A 2 -2.334 -7.641 0.004 1.00 0.00 C ATOM 16 O LYS A 2 -1.891 -8.764 -0.128 1.00 0.00 O ATOM 17 CB LYS A 2 -3.119 -5.613 1.283 1.00 0.00 C ATOM 18 CG LYS A 2 -3.474 -5.102 2.678 1.00 0.00 C ATOM 19 CD LYS A 2 -4.749 -4.260 2.608 1.00 0.00 C ATOM 20 CE LYS A 2 -5.679 -4.650 3.757 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.558 -3.497 4.095 1.00 0.00 N ATOM 0 H LYS A 2 -0.757 -6.791 2.033 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.618 -7.660 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.286 -5.041 0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.962 -5.475 0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.618 -5.942 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.654 -4.505 3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.502 -3.200 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.249 -4.416 1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.284 -5.512 3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.094 -4.944 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.191 -3.761 4.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.973 -2.687 4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.125 -3.237 3.263 1.00 0.00 H new ATOM 35 N GLY A 3 -2.482 -6.850 -0.999 1.00 0.00 N ATOM 36 CA GLY A 3 -2.120 -7.270 -2.368 1.00 0.00 C ATOM 37 C GLY A 3 -2.113 -6.026 -3.248 1.00 0.00 C ATOM 38 O GLY A 3 -3.042 -5.246 -3.243 1.00 0.00 O ATOM 0 H GLY A 3 -2.849 -5.901 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.141 -7.749 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.835 -8.001 -2.745 1.00 0.00 H new ATOM 42 N LYS A 4 -1.059 -5.834 -3.976 1.00 0.00 N ATOM 43 CA LYS A 4 -0.945 -4.631 -4.854 1.00 0.00 C ATOM 44 C LYS A 4 -2.307 -4.309 -5.472 1.00 0.00 C ATOM 45 O LYS A 4 -3.155 -5.167 -5.616 1.00 0.00 O ATOM 46 CB LYS A 4 0.068 -4.909 -5.970 1.00 0.00 C ATOM 47 CG LYS A 4 -0.568 -5.816 -7.028 1.00 0.00 C ATOM 48 CD LYS A 4 0.524 -6.420 -7.911 1.00 0.00 C ATOM 49 CE LYS A 4 -0.055 -6.731 -9.293 1.00 0.00 C ATOM 50 NZ LYS A 4 -1.468 -7.182 -9.149 1.00 0.00 N ATOM 0 H LYS A 4 -0.257 -6.463 -4.006 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.611 -3.782 -4.258 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.389 -3.972 -6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.958 -5.384 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.139 -6.609 -6.545 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.268 -5.245 -7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.359 -5.725 -8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.914 -7.330 -7.455 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.007 -5.845 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.537 -7.505 -9.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.733 -7.762 -9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.566 -7.746 -8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.093 -6.353 -9.095 1.00 0.00 H new ATOM 64 N GLY A 5 -2.530 -3.072 -5.823 1.00 0.00 N ATOM 65 CA GLY A 5 -3.843 -2.693 -6.413 1.00 0.00 C ATOM 66 C GLY A 5 -4.818 -2.364 -5.282 1.00 0.00 C ATOM 67 O GLY A 5 -5.876 -1.809 -5.501 1.00 0.00 O ATOM 0 H GLY A 5 -1.860 -2.309 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.726 -1.833 -7.072 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.233 -3.509 -7.021 1.00 0.00 H new ATOM 71 N ALA A 6 -4.465 -2.703 -4.071 1.00 0.00 N ATOM 72 CA ALA A 6 -5.365 -2.411 -2.920 1.00 0.00 C ATOM 73 C ALA A 6 -5.022 -1.037 -2.340 1.00 0.00 C ATOM 74 O ALA A 6 -3.873 -0.646 -2.282 1.00 0.00 O ATOM 75 CB ALA A 6 -5.172 -3.479 -1.842 1.00 0.00 C ATOM 0 H ALA A 6 -3.591 -3.170 -3.830 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.401 -2.415 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.829 -3.268 -0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.413 -4.459 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.136 -3.472 -1.505 1.00 0.00 H new ATOM 81 N LYS A 7 -6.009 -0.302 -1.903 1.00 0.00 N ATOM 82 CA LYS A 7 -5.734 1.041 -1.319 1.00 0.00 C ATOM 83 C LYS A 7 -4.980 0.868 0.000 1.00 0.00 C ATOM 84 O LYS A 7 -5.317 0.027 0.809 1.00 0.00 O ATOM 85 CB LYS A 7 -7.055 1.768 -1.064 1.00 0.00 C ATOM 86 CG LYS A 7 -7.424 2.607 -2.291 1.00 0.00 C ATOM 87 CD LYS A 7 -8.391 1.818 -3.178 1.00 0.00 C ATOM 88 CE LYS A 7 -7.721 1.517 -4.521 1.00 0.00 C ATOM 89 NZ LYS A 7 -8.367 0.325 -5.142 1.00 0.00 N ATOM 0 H LYS A 7 -6.992 -0.573 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.130 1.627 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.844 1.046 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.966 2.408 -0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.883 3.545 -1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.526 2.864 -2.853 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.677 0.889 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.306 2.390 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.808 2.378 -5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.657 1.333 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.654 -0.416 -5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.111 -0.035 -4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.787 0.594 -6.055 1.00 0.00 H new ATOM 103 N CYS A 8 -3.958 1.648 0.225 1.00 0.00 N ATOM 104 CA CYS A 8 -3.188 1.509 1.492 1.00 0.00 C ATOM 105 C CYS A 8 -2.708 2.883 1.967 1.00 0.00 C ATOM 106 O CYS A 8 -2.990 3.895 1.358 1.00 0.00 O ATOM 107 CB CYS A 8 -1.981 0.599 1.255 1.00 0.00 C ATOM 108 SG CYS A 8 -0.899 1.339 0.002 1.00 0.00 S ATOM 0 H CYS A 8 -3.625 2.372 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.831 1.074 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.432 0.456 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.314 -0.386 0.927 1.00 0.00 H new ATOM 113 N SER A 9 -1.982 2.922 3.053 1.00 0.00 N ATOM 114 CA SER A 9 -1.480 4.226 3.575 1.00 0.00 C ATOM 115 C SER A 9 0.041 4.283 3.423 1.00 0.00 C ATOM 116 O SER A 9 0.765 3.532 4.047 1.00 0.00 O ATOM 117 CB SER A 9 -1.847 4.354 5.053 1.00 0.00 C ATOM 118 OG SER A 9 -3.224 4.690 5.166 1.00 0.00 O ATOM 0 H SER A 9 -1.715 2.105 3.602 1.00 0.00 H new ATOM 0 HA SER A 9 -1.933 5.043 3.013 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.645 3.417 5.572 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.233 5.120 5.527 1.00 0.00 H new ATOM 0 HG SER A 9 -3.464 4.771 6.113 1.00 0.00 H new ATOM 124 N ARG A 10 0.530 5.164 2.591 1.00 0.00 N ATOM 125 CA ARG A 10 2.004 5.271 2.386 1.00 0.00 C ATOM 126 C ARG A 10 2.727 5.139 3.729 1.00 0.00 C ATOM 127 O ARG A 10 3.819 4.614 3.807 1.00 0.00 O ATOM 128 CB ARG A 10 2.332 6.633 1.773 1.00 0.00 C ATOM 129 CG ARG A 10 1.974 7.737 2.769 1.00 0.00 C ATOM 130 CD ARG A 10 2.059 9.098 2.078 1.00 0.00 C ATOM 131 NE ARG A 10 0.835 9.312 1.256 1.00 0.00 N ATOM 132 CZ ARG A 10 0.585 10.491 0.755 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.485 11.098 0.034 1.00 0.00 N ATOM 134 NH2 ARG A 10 -0.568 11.062 0.978 1.00 0.00 N ATOM 0 H ARG A 10 -0.030 5.816 2.043 1.00 0.00 H new ATOM 0 HA ARG A 10 2.332 4.474 1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.391 6.685 1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.776 6.770 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.968 7.578 3.158 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.654 7.707 3.621 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.155 9.890 2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.947 9.143 1.447 1.00 0.00 H new ATOM 0 HE ARG A 10 0.193 8.538 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.386 10.652 -0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.289 12.019 -0.357 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.272 10.587 1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.765 11.983 0.587 1.00 0.00 H new ATOM 148 N LEU A 11 2.128 5.614 4.785 1.00 0.00 N ATOM 149 CA LEU A 11 2.783 5.518 6.120 1.00 0.00 C ATOM 150 C LEU A 11 2.597 4.105 6.677 1.00 0.00 C ATOM 151 O LEU A 11 3.506 3.522 7.235 1.00 0.00 O ATOM 152 CB LEU A 11 2.145 6.529 7.074 1.00 0.00 C ATOM 153 CG LEU A 11 3.238 7.240 7.874 1.00 0.00 C ATOM 154 CD1 LEU A 11 4.222 7.910 6.912 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.601 8.303 8.772 1.00 0.00 C ATOM 0 H LEU A 11 1.213 6.065 4.782 1.00 0.00 H new ATOM 0 HA LEU A 11 3.847 5.733 6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.561 7.257 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.457 6.022 7.750 1.00 0.00 H new ATOM 0 HG LEU A 11 3.769 6.513 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.001 8.417 7.482 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.675 7.154 6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.692 8.637 6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.379 8.811 9.343 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.070 9.029 8.156 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.900 7.827 9.458 1.00 0.00 H new ATOM 167 N MET A 12 1.426 3.551 6.534 1.00 0.00 N ATOM 168 CA MET A 12 1.184 2.179 7.060 1.00 0.00 C ATOM 169 C MET A 12 1.020 1.201 5.894 1.00 0.00 C ATOM 170 O MET A 12 0.081 0.431 5.846 1.00 0.00 O ATOM 171 CB MET A 12 -0.090 2.178 7.907 1.00 0.00 C ATOM 172 CG MET A 12 0.130 3.031 9.157 1.00 0.00 C ATOM 173 SD MET A 12 -1.068 4.386 9.182 1.00 0.00 S ATOM 174 CE MET A 12 -2.049 3.793 10.581 1.00 0.00 C ATOM 0 H MET A 12 0.626 3.988 6.076 1.00 0.00 H new ATOM 0 HA MET A 12 2.032 1.872 7.672 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.925 2.571 7.328 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.351 1.158 8.190 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.021 2.418 10.052 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.145 3.429 9.165 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.862 4.492 10.777 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.462 2.812 10.346 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.415 3.717 11.464 1.00 0.00 H new ATOM 184 N TYR A 13 1.927 1.220 4.956 1.00 0.00 N ATOM 185 CA TYR A 13 1.819 0.286 3.801 1.00 0.00 C ATOM 186 C TYR A 13 1.670 -1.144 4.329 1.00 0.00 C ATOM 187 O TYR A 13 2.483 -1.616 5.099 1.00 0.00 O ATOM 188 CB TYR A 13 3.077 0.396 2.937 1.00 0.00 C ATOM 189 CG TYR A 13 4.234 -0.288 3.627 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.936 0.369 4.646 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.607 -1.582 3.244 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.008 -0.270 5.281 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.679 -2.219 3.878 1.00 0.00 C ATOM 194 CZ TYR A 13 6.380 -1.564 4.897 1.00 0.00 C ATOM 195 OH TYR A 13 7.437 -2.193 5.521 1.00 0.00 O ATOM 0 H TYR A 13 2.736 1.841 4.940 1.00 0.00 H new ATOM 0 HA TYR A 13 0.950 0.542 3.195 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.901 -0.061 1.963 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.316 1.444 2.759 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.650 1.368 4.942 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.067 -2.089 2.458 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.548 0.236 6.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.966 -3.217 3.581 1.00 0.00 H new ATOM 0 HH TYR A 13 7.561 -3.085 5.135 1.00 0.00 H new ATOM 205 N ASP A 14 0.637 -1.836 3.931 1.00 0.00 N ATOM 206 CA ASP A 14 0.447 -3.227 4.426 1.00 0.00 C ATOM 207 C ASP A 14 0.374 -4.196 3.246 1.00 0.00 C ATOM 208 O ASP A 14 -0.369 -5.154 3.269 1.00 0.00 O ATOM 209 CB ASP A 14 -0.849 -3.313 5.239 1.00 0.00 C ATOM 210 CG ASP A 14 -1.857 -2.283 4.722 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.628 -1.102 4.932 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.839 -2.692 4.125 1.00 0.00 O ATOM 0 H ASP A 14 -0.080 -1.499 3.288 1.00 0.00 H new ATOM 0 HA ASP A 14 1.292 -3.497 5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.270 -4.316 5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.640 -3.133 6.293 1.00 0.00 H new ATOM 217 N CYS A 15 1.141 -3.959 2.218 1.00 0.00 N ATOM 218 CA CYS A 15 1.116 -4.875 1.043 1.00 0.00 C ATOM 219 C CYS A 15 2.338 -5.796 1.092 1.00 0.00 C ATOM 220 O CYS A 15 3.445 -5.362 1.349 1.00 0.00 O ATOM 221 CB CYS A 15 1.138 -4.059 -0.248 1.00 0.00 C ATOM 222 SG CYS A 15 -0.550 -3.559 -0.674 1.00 0.00 S ATOM 0 H CYS A 15 1.784 -3.171 2.141 1.00 0.00 H new ATOM 0 HA CYS A 15 0.207 -5.475 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.769 -3.179 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.569 -4.649 -1.057 1.00 0.00 H new ATOM 227 N CYS A 16 2.148 -7.065 0.849 1.00 0.00 N ATOM 228 CA CYS A 16 3.294 -8.016 0.884 1.00 0.00 C ATOM 229 C CYS A 16 4.294 -7.653 -0.211 1.00 0.00 C ATOM 230 O CYS A 16 5.483 -7.564 0.023 1.00 0.00 O ATOM 231 CB CYS A 16 2.790 -9.435 0.652 1.00 0.00 C ATOM 232 SG CYS A 16 2.547 -10.267 2.242 1.00 0.00 S ATOM 0 H CYS A 16 1.245 -7.484 0.627 1.00 0.00 H new ATOM 0 HA CYS A 16 3.780 -7.956 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.853 -9.411 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.506 -9.991 0.046 1.00 0.00 H new ATOM 237 N THR A 17 3.822 -7.445 -1.408 1.00 0.00 N ATOM 238 CA THR A 17 4.749 -7.091 -2.520 1.00 0.00 C ATOM 239 C THR A 17 4.159 -5.941 -3.336 1.00 0.00 C ATOM 240 O THR A 17 3.208 -6.112 -4.072 1.00 0.00 O ATOM 241 CB THR A 17 4.949 -8.309 -3.426 1.00 0.00 C ATOM 242 OG1 THR A 17 5.294 -7.874 -4.733 1.00 0.00 O ATOM 243 CG2 THR A 17 3.656 -9.126 -3.481 1.00 0.00 C ATOM 0 H THR A 17 2.837 -7.504 -1.665 1.00 0.00 H new ATOM 0 HA THR A 17 5.709 -6.784 -2.105 1.00 0.00 H new ATOM 0 HB THR A 17 5.751 -8.931 -3.027 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.424 -8.653 -5.313 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.800 -9.992 -4.126 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.394 -9.461 -2.477 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.851 -8.507 -3.879 1.00 0.00 H new ATOM 251 N GLY A 18 4.720 -4.768 -3.217 1.00 0.00 N ATOM 252 CA GLY A 18 4.190 -3.611 -3.991 1.00 0.00 C ATOM 253 C GLY A 18 4.656 -2.302 -3.352 1.00 0.00 C ATOM 254 O GLY A 18 5.750 -2.208 -2.829 1.00 0.00 O ATOM 0 H GLY A 18 5.520 -4.562 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.534 -3.665 -5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.101 -3.647 -4.016 1.00 0.00 H new ATOM 258 N SER A 19 3.836 -1.289 -3.394 1.00 0.00 N ATOM 259 CA SER A 19 4.228 0.016 -2.795 1.00 0.00 C ATOM 260 C SER A 19 3.034 0.623 -2.065 1.00 0.00 C ATOM 261 O SER A 19 2.099 -0.060 -1.698 1.00 0.00 O ATOM 262 CB SER A 19 4.683 0.968 -3.901 1.00 0.00 C ATOM 263 OG SER A 19 6.015 1.388 -3.638 1.00 0.00 O ATOM 0 H SER A 19 2.909 -1.309 -3.819 1.00 0.00 H new ATOM 0 HA SER A 19 5.044 -0.141 -2.089 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.630 0.471 -4.870 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.020 1.832 -3.950 1.00 0.00 H new ATOM 0 HG SER A 19 6.312 1.997 -4.346 1.00 0.00 H new ATOM 269 N CYS A 20 3.064 1.904 -1.858 1.00 0.00 N ATOM 270 CA CYS A 20 1.944 2.584 -1.156 1.00 0.00 C ATOM 271 C CYS A 20 2.108 4.086 -1.348 1.00 0.00 C ATOM 272 O CYS A 20 2.811 4.745 -0.609 1.00 0.00 O ATOM 273 CB CYS A 20 1.979 2.243 0.331 1.00 0.00 C ATOM 274 SG CYS A 20 0.345 2.532 1.057 1.00 0.00 S ATOM 0 H CYS A 20 3.825 2.518 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 20 0.988 2.254 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.271 1.202 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.727 2.854 0.837 1.00 0.00 H new ATOM 279 N ARG A 21 1.481 4.629 -2.348 1.00 0.00 N ATOM 280 CA ARG A 21 1.619 6.082 -2.606 1.00 0.00 C ATOM 281 C ARG A 21 0.334 6.586 -3.258 1.00 0.00 C ATOM 282 O ARG A 21 -0.248 5.922 -4.092 1.00 0.00 O ATOM 283 CB ARG A 21 2.810 6.302 -3.541 1.00 0.00 C ATOM 284 CG ARG A 21 2.917 7.786 -3.906 1.00 0.00 C ATOM 285 CD ARG A 21 3.683 8.531 -2.811 1.00 0.00 C ATOM 286 NE ARG A 21 4.880 9.196 -3.402 1.00 0.00 N ATOM 287 CZ ARG A 21 4.986 10.497 -3.370 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.694 11.149 -2.278 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.388 11.145 -4.428 1.00 0.00 N ATOM 0 H ARG A 21 0.877 4.127 -2.999 1.00 0.00 H new ATOM 0 HA ARG A 21 1.787 6.626 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.729 5.970 -3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.690 5.704 -4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.428 7.900 -4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.922 8.215 -4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.037 9.273 -2.342 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.989 7.835 -2.030 1.00 0.00 H new ATOM 0 HE ARG A 21 5.616 8.635 -3.831 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.383 10.642 -1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.777 12.165 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.620 10.635 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.471 12.161 -4.403 1.00 0.00 H new ATOM 303 N SER A 22 -0.127 7.741 -2.867 1.00 0.00 N ATOM 304 CA SER A 22 -1.391 8.270 -3.448 1.00 0.00 C ATOM 305 C SER A 22 -2.574 7.543 -2.804 1.00 0.00 C ATOM 306 O SER A 22 -3.721 7.822 -3.095 1.00 0.00 O ATOM 307 CB SER A 22 -1.404 8.031 -4.959 1.00 0.00 C ATOM 308 OG SER A 22 -2.292 8.955 -5.575 1.00 0.00 O ATOM 0 H SER A 22 0.316 8.341 -2.171 1.00 0.00 H new ATOM 0 HA SER A 22 -1.465 9.341 -3.256 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.400 8.149 -5.366 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.718 7.009 -5.174 1.00 0.00 H new ATOM 0 HG SER A 22 -3.132 8.986 -5.072 1.00 0.00 H new ATOM 314 N GLY A 23 -2.304 6.613 -1.924 1.00 0.00 N ATOM 315 CA GLY A 23 -3.408 5.870 -1.256 1.00 0.00 C ATOM 316 C GLY A 23 -3.617 4.520 -1.944 1.00 0.00 C ATOM 317 O GLY A 23 -4.656 3.905 -1.811 1.00 0.00 O ATOM 0 H GLY A 23 -1.364 6.338 -1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.171 5.719 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.327 6.454 -1.295 1.00 0.00 H new ATOM 321 N LYS A 24 -2.647 4.048 -2.685 1.00 0.00 N ATOM 322 CA LYS A 24 -2.815 2.744 -3.372 1.00 0.00 C ATOM 323 C LYS A 24 -1.509 1.953 -3.310 1.00 0.00 C ATOM 324 O LYS A 24 -0.448 2.503 -3.097 1.00 0.00 O ATOM 325 CB LYS A 24 -3.181 2.992 -4.831 1.00 0.00 C ATOM 326 CG LYS A 24 -4.554 3.660 -4.910 1.00 0.00 C ATOM 327 CD LYS A 24 -4.505 4.809 -5.918 1.00 0.00 C ATOM 328 CE LYS A 24 -4.527 6.144 -5.172 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.729 6.920 -5.584 1.00 0.00 N ATOM 0 H LYS A 24 -1.752 4.511 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.604 2.176 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.430 3.626 -5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.192 2.050 -5.379 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.308 2.932 -5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.845 4.035 -3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.603 4.735 -6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.354 4.746 -6.598 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.543 5.972 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.622 6.711 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.746 7.828 -5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.695 7.095 -6.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.587 6.379 -5.354 1.00 0.00 H new ATOM 343 N CYS A 25 -1.580 0.666 -3.505 1.00 0.00 N ATOM 344 CA CYS A 25 -0.342 -0.160 -3.467 1.00 0.00 C ATOM 345 C CYS A 25 0.247 -0.260 -4.875 1.00 0.00 C ATOM 346 O CYS A 25 -0.352 -0.833 -5.763 1.00 0.00 O ATOM 347 CB CYS A 25 -0.664 -1.554 -2.945 1.00 0.00 C ATOM 348 SG CYS A 25 -0.396 -1.602 -1.154 1.00 0.00 S ATOM 0 H CYS A 25 -2.441 0.151 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 25 0.383 0.309 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.698 -1.811 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.033 -2.294 -3.438 1.00 0.00 H new HETATM 353 N NH2 A 26 1.408 0.284 -5.119 1.00 0.00 N TER 356 NH2 A 26