USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 231 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 NoAdj-H: A 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HE2:sc= 0.629 K(o=0.63,f=-2.1!) USER MOD Single : A 1 HIS N :NH3+ 141:sc= 0.112 (180deg=-0.311) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0588) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 1.1 (180deg=1.06) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0584) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 1.21 (180deg=1.13) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.033 (180deg=-0.246) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.851 7.995 -0.138 1.00 0.00 N ATOM 2 CA HIS A 1 2.147 9.189 0.627 1.00 0.00 C ATOM 3 C HIS A 1 0.853 9.744 1.194 1.00 0.00 C ATOM 4 O HIS A 1 0.846 10.646 2.030 1.00 0.00 O ATOM 5 CB HIS A 1 2.850 10.237 -0.254 1.00 0.00 C ATOM 6 CG HIS A 1 4.232 9.841 -0.717 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.486 9.025 -1.804 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.445 10.179 -0.221 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.806 8.899 -1.932 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.441 9.581 -0.992 1.00 0.00 N ATOM 0 H3 HIS A 1 2.445 7.973 -0.991 1.00 0.00 H new ATOM 0 HA HIS A 1 2.822 8.939 1.445 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.230 10.433 -1.129 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.921 11.172 0.302 1.00 0.00 H new ATOM 0 HD1 HIS A 1 3.783 8.594 -2.405 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.615 10.812 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.293 8.318 -2.701 1.00 0.00 H new ATOM 18 N ASP A 2 -0.246 9.198 0.719 1.00 0.00 N ATOM 19 CA ASP A 2 -1.563 9.568 1.187 1.00 0.00 C ATOM 20 C ASP A 2 -2.163 8.423 1.948 1.00 0.00 C ATOM 21 O ASP A 2 -1.989 7.263 1.549 1.00 0.00 O ATOM 22 CB ASP A 2 -2.517 9.927 0.033 1.00 0.00 C ATOM 23 CG ASP A 2 -2.136 11.164 -0.722 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.089 12.246 -0.113 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.939 11.085 -1.959 1.00 0.00 O ATOM 0 H ASP A 2 -0.250 8.481 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.441 10.447 1.820 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.558 9.089 -0.663 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.522 10.056 0.435 1.00 0.00 H new ATOM 30 N PRO A 3 -2.909 8.709 3.033 1.00 0.00 N ATOM 31 CA PRO A 3 -3.581 7.674 3.832 1.00 0.00 C ATOM 32 C PRO A 3 -4.552 6.847 2.981 1.00 0.00 C ATOM 33 O PRO A 3 -4.697 5.645 3.173 1.00 0.00 O ATOM 34 CB PRO A 3 -4.345 8.471 4.904 1.00 0.00 C ATOM 35 CG PRO A 3 -4.375 9.878 4.406 1.00 0.00 C ATOM 36 CD PRO A 3 -3.127 10.056 3.600 1.00 0.00 C ATOM 0 HA PRO A 3 -2.875 6.958 4.254 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.354 8.081 5.039 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.846 8.407 5.871 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.261 10.058 3.798 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.408 10.585 5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.253 10.808 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.288 10.375 4.218 1.00 0.00 H new ATOM 44 N GLU A 4 -5.176 7.499 2.006 1.00 0.00 N ATOM 45 CA GLU A 4 -6.093 6.833 1.099 1.00 0.00 C ATOM 46 C GLU A 4 -5.352 5.854 0.183 1.00 0.00 C ATOM 47 O GLU A 4 -5.847 4.762 -0.100 1.00 0.00 O ATOM 48 CB GLU A 4 -6.873 7.846 0.272 1.00 0.00 C ATOM 49 CG GLU A 4 -6.003 8.861 -0.448 1.00 0.00 C ATOM 50 CD GLU A 4 -6.771 9.669 -1.442 1.00 0.00 C ATOM 51 OE1 GLU A 4 -6.476 9.575 -2.655 1.00 0.00 O ATOM 52 OE2 GLU A 4 -7.691 10.390 -1.046 1.00 0.00 O ATOM 0 H GLU A 4 -5.059 8.496 1.826 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.800 6.265 1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.474 7.312 -0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.566 8.376 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.547 9.528 0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.190 8.343 -0.956 1.00 0.00 H new ATOM 59 N LYS A 5 -4.151 6.239 -0.239 1.00 0.00 N ATOM 60 CA LYS A 5 -3.329 5.418 -1.100 1.00 0.00 C ATOM 61 C LYS A 5 -2.888 4.209 -0.291 1.00 0.00 C ATOM 62 O LYS A 5 -2.917 3.085 -0.757 1.00 0.00 O ATOM 63 CB LYS A 5 -2.094 6.215 -1.538 1.00 0.00 C ATOM 64 CG LYS A 5 -1.387 5.666 -2.772 1.00 0.00 C ATOM 65 CD LYS A 5 -2.184 5.953 -4.035 1.00 0.00 C ATOM 66 CE LYS A 5 -2.200 7.450 -4.348 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.053 7.779 -5.499 1.00 0.00 N ATOM 0 H LYS A 5 -3.726 7.132 0.011 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.884 5.111 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.394 7.244 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.384 6.243 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.396 6.112 -2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.245 4.591 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.751 5.408 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.206 5.593 -3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.551 7.996 -3.473 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.182 7.786 -4.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.028 8.805 -5.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.705 7.281 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.031 7.484 -5.302 1.00 0.00 H new ATOM 81 N ARG A 6 -2.517 4.484 0.949 1.00 0.00 N ATOM 82 CA ARG A 6 -2.095 3.481 1.925 1.00 0.00 C ATOM 83 C ARG A 6 -3.206 2.451 2.136 1.00 0.00 C ATOM 84 O ARG A 6 -2.956 1.240 2.168 1.00 0.00 O ATOM 85 CB ARG A 6 -1.778 4.197 3.239 1.00 0.00 C ATOM 86 CG ARG A 6 -1.342 3.310 4.380 1.00 0.00 C ATOM 87 CD ARG A 6 -1.158 4.137 5.633 1.00 0.00 C ATOM 88 NE ARG A 6 -0.724 3.336 6.774 1.00 0.00 N ATOM 89 CZ ARG A 6 -0.367 3.837 7.961 1.00 0.00 C ATOM 90 NH1 ARG A 6 -0.436 5.144 8.185 1.00 0.00 N ATOM 91 NH2 ARG A 6 0.038 3.025 8.933 1.00 0.00 N ATOM 0 H ARG A 6 -2.499 5.435 1.318 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.211 2.955 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.993 4.929 3.052 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.663 4.751 3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.086 2.533 4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.409 2.807 4.125 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.424 4.920 5.443 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.097 4.633 5.878 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.691 2.323 6.657 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.763 5.771 7.450 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.162 5.521 9.092 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.077 2.018 8.774 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.310 3.409 9.838 1.00 0.00 H new ATOM 105 N LYS A 7 -4.424 2.952 2.248 1.00 0.00 N ATOM 106 CA LYS A 7 -5.619 2.141 2.418 1.00 0.00 C ATOM 107 C LYS A 7 -5.835 1.271 1.184 1.00 0.00 C ATOM 108 O LYS A 7 -6.164 0.081 1.289 1.00 0.00 O ATOM 109 CB LYS A 7 -6.814 3.072 2.588 1.00 0.00 C ATOM 110 CG LYS A 7 -8.117 2.408 2.980 1.00 0.00 C ATOM 111 CD LYS A 7 -8.030 1.782 4.364 1.00 0.00 C ATOM 112 CE LYS A 7 -9.397 1.362 4.879 1.00 0.00 C ATOM 113 NZ LYS A 7 -10.091 0.435 3.967 1.00 0.00 N ATOM 0 H LYS A 7 -4.615 3.954 2.223 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.508 1.499 3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.566 3.816 3.344 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.969 3.608 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.921 3.144 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.370 1.641 2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.372 0.914 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.583 2.494 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.283 0.888 5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.013 2.249 5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.953 0.076 4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.347 0.936 3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.463 -0.362 3.738 1.00 0.00 H new ATOM 127 N GLU A 8 -5.624 1.869 0.025 1.00 0.00 N ATOM 128 CA GLU A 8 -5.802 1.193 -1.243 1.00 0.00 C ATOM 129 C GLU A 8 -4.790 0.023 -1.313 1.00 0.00 C ATOM 130 O GLU A 8 -5.133 -1.091 -1.697 1.00 0.00 O ATOM 131 CB GLU A 8 -5.573 2.201 -2.389 1.00 0.00 C ATOM 132 CG GLU A 8 -6.498 2.063 -3.603 1.00 0.00 C ATOM 133 CD GLU A 8 -6.387 0.752 -4.341 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.265 -0.119 -4.155 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.442 0.583 -5.148 1.00 0.00 O ATOM 0 H GLU A 8 -5.324 2.840 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.812 0.795 -1.339 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.682 3.208 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.542 2.104 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.529 2.191 -3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.284 2.874 -4.299 1.00 0.00 H new ATOM 142 N CYS A 9 -3.565 0.292 -0.863 1.00 0.00 N ATOM 143 CA CYS A 9 -2.492 -0.713 -0.800 1.00 0.00 C ATOM 144 C CYS A 9 -2.846 -1.827 0.180 1.00 0.00 C ATOM 145 O CYS A 9 -2.603 -3.014 -0.088 1.00 0.00 O ATOM 146 CB CYS A 9 -1.173 -0.073 -0.342 1.00 0.00 C ATOM 147 SG CYS A 9 -0.543 1.257 -1.410 1.00 0.00 S ATOM 0 H CYS A 9 -3.283 1.214 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.378 -1.125 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.311 0.325 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.414 -0.853 -0.274 1.00 0.00 H new ATOM 152 N GLU A 10 -3.429 -1.429 1.309 1.00 0.00 N ATOM 153 CA GLU A 10 -3.810 -2.330 2.391 1.00 0.00 C ATOM 154 C GLU A 10 -4.869 -3.305 1.884 1.00 0.00 C ATOM 155 O GLU A 10 -4.915 -4.475 2.280 1.00 0.00 O ATOM 156 CB GLU A 10 -4.380 -1.497 3.547 1.00 0.00 C ATOM 157 CG GLU A 10 -4.498 -2.222 4.873 1.00 0.00 C ATOM 158 CD GLU A 10 -3.153 -2.620 5.426 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.226 -1.779 5.418 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.010 -3.755 5.923 1.00 0.00 O ATOM 0 H GLU A 10 -3.653 -0.452 1.499 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.943 -2.893 2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.748 -0.620 3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.368 -1.136 3.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.009 -1.581 5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.114 -3.112 4.745 1.00 0.00 H new ATOM 167 N LYS A 11 -5.724 -2.804 1.032 1.00 0.00 N ATOM 168 CA LYS A 11 -6.755 -3.592 0.408 1.00 0.00 C ATOM 169 C LYS A 11 -6.171 -4.496 -0.686 1.00 0.00 C ATOM 170 O LYS A 11 -6.322 -5.719 -0.637 1.00 0.00 O ATOM 171 CB LYS A 11 -7.819 -2.653 -0.173 1.00 0.00 C ATOM 172 CG LYS A 11 -8.938 -3.340 -0.947 1.00 0.00 C ATOM 173 CD LYS A 11 -9.956 -2.328 -1.463 1.00 0.00 C ATOM 174 CE LYS A 11 -10.720 -1.670 -0.323 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.688 -0.661 -0.797 1.00 0.00 N ATOM 0 H LYS A 11 -5.724 -1.824 0.748 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.212 -4.240 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.261 -2.082 0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.328 -1.938 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.516 -3.895 -1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.436 -4.065 -0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.445 -1.563 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.658 -2.826 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.248 -2.436 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.013 -1.198 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.181 -0.243 0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.184 0.086 -1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.381 -1.114 -1.426 1.00 0.00 H new ATOM 189 N LYS A 12 -5.486 -3.883 -1.638 1.00 0.00 N ATOM 190 CA LYS A 12 -4.946 -4.568 -2.819 1.00 0.00 C ATOM 191 C LYS A 12 -3.941 -5.665 -2.526 1.00 0.00 C ATOM 192 O LYS A 12 -4.041 -6.762 -3.074 1.00 0.00 O ATOM 193 CB LYS A 12 -4.306 -3.573 -3.784 1.00 0.00 C ATOM 194 CG LYS A 12 -5.270 -2.765 -4.616 1.00 0.00 C ATOM 195 CD LYS A 12 -6.048 -3.652 -5.567 1.00 0.00 C ATOM 196 CE LYS A 12 -6.851 -2.834 -6.552 1.00 0.00 C ATOM 197 NZ LYS A 12 -7.859 -1.982 -5.900 1.00 0.00 N ATOM 0 H LYS A 12 -5.283 -2.884 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.817 -5.049 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.684 -2.886 -3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.643 -4.119 -4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.961 -2.233 -3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.723 -2.011 -5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.359 -4.301 -6.107 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.716 -4.299 -4.999 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.174 -2.208 -7.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.348 -3.504 -7.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.344 -1.407 -6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.553 -2.580 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.393 -1.356 -5.213 1.00 0.00 H new ATOM 211 N TYR A 13 -2.982 -5.386 -1.700 1.00 0.00 N ATOM 212 CA TYR A 13 -1.895 -6.310 -1.528 1.00 0.00 C ATOM 213 C TYR A 13 -1.989 -7.053 -0.233 1.00 0.00 C ATOM 214 O TYR A 13 -1.947 -6.452 0.844 1.00 0.00 O ATOM 215 CB TYR A 13 -0.555 -5.583 -1.643 1.00 0.00 C ATOM 216 CG TYR A 13 -0.395 -4.851 -2.956 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.006 -5.519 -4.105 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.652 -3.496 -3.047 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.122 -4.860 -5.302 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.523 -2.829 -4.240 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.138 -3.515 -5.363 1.00 0.00 C ATOM 222 OH TYR A 13 -0.016 -2.856 -6.553 1.00 0.00 O ATOM 0 H TYR A 13 -2.925 -4.537 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.963 -7.050 -2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.461 -4.872 -0.822 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.255 -6.304 -1.534 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.200 -6.578 -4.058 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.959 -2.953 -2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.425 -5.397 -6.189 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.724 -1.769 -4.294 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.237 -1.910 -6.427 1.00 0.00 H new ATOM 232 N THR A 14 -2.141 -8.351 -0.334 1.00 0.00 N ATOM 233 CA THR A 14 -2.158 -9.215 0.815 1.00 0.00 C ATOM 234 C THR A 14 -0.721 -9.622 1.159 1.00 0.00 C ATOM 235 O THR A 14 -0.421 -10.072 2.275 1.00 0.00 O ATOM 236 CB THR A 14 -3.030 -10.471 0.539 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.638 -11.081 -0.704 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.508 -10.111 0.467 1.00 0.00 C ATOM 0 H THR A 14 -2.257 -8.838 -1.223 1.00 0.00 H new ATOM 0 HA THR A 14 -2.594 -8.683 1.661 1.00 0.00 H new ATOM 0 HB THR A 14 -2.876 -11.168 1.363 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.192 -11.873 -0.869 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.092 -11.010 0.273 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.822 -9.672 1.414 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.669 -9.393 -0.337 1.00 0.00 H new ATOM 246 N ASP A 15 0.162 -9.447 0.191 1.00 0.00 N ATOM 247 CA ASP A 15 1.568 -9.776 0.343 1.00 0.00 C ATOM 248 C ASP A 15 2.316 -8.655 1.060 1.00 0.00 C ATOM 249 O ASP A 15 2.179 -7.483 0.688 1.00 0.00 O ATOM 250 CB ASP A 15 2.218 -10.040 -1.016 1.00 0.00 C ATOM 251 CG ASP A 15 3.682 -10.379 -0.879 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.534 -9.474 -0.997 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.001 -11.560 -0.622 1.00 0.00 O ATOM 0 H ASP A 15 -0.078 -9.071 -0.726 1.00 0.00 H new ATOM 0 HA ASP A 15 1.629 -10.683 0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.700 -10.860 -1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.106 -9.160 -1.650 1.00 0.00 H new ATOM 258 N PRO A 16 3.112 -8.995 2.103 1.00 0.00 N ATOM 259 CA PRO A 16 3.870 -8.017 2.887 1.00 0.00 C ATOM 260 C PRO A 16 4.852 -7.175 2.064 1.00 0.00 C ATOM 261 O PRO A 16 4.997 -5.984 2.329 1.00 0.00 O ATOM 262 CB PRO A 16 4.638 -8.868 3.895 1.00 0.00 C ATOM 263 CG PRO A 16 3.868 -10.129 3.992 1.00 0.00 C ATOM 264 CD PRO A 16 3.303 -10.363 2.630 1.00 0.00 C ATOM 0 HA PRO A 16 3.194 -7.287 3.332 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.659 -9.053 3.560 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.705 -8.370 4.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.508 -10.956 4.298 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.076 -10.048 4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.983 -10.943 2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.363 -10.913 2.673 1.00 0.00 H new ATOM 272 N LYS A 17 5.497 -7.768 1.053 1.00 0.00 N ATOM 273 CA LYS A 17 6.488 -7.028 0.271 1.00 0.00 C ATOM 274 C LYS A 17 5.791 -6.089 -0.662 1.00 0.00 C ATOM 275 O LYS A 17 6.192 -4.943 -0.819 1.00 0.00 O ATOM 276 CB LYS A 17 7.437 -7.923 -0.545 1.00 0.00 C ATOM 277 CG LYS A 17 8.411 -8.795 0.240 1.00 0.00 C ATOM 278 CD LYS A 17 7.759 -10.003 0.886 1.00 0.00 C ATOM 279 CE LYS A 17 8.817 -10.904 1.496 1.00 0.00 C ATOM 280 NZ LYS A 17 8.251 -12.158 2.015 1.00 0.00 N ATOM 0 H LYS A 17 5.354 -8.736 0.763 1.00 0.00 H new ATOM 0 HA LYS A 17 7.102 -6.491 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.831 -8.574 -1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.016 -7.284 -1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.202 -9.134 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.884 -8.191 1.014 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.058 -9.679 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.184 -10.556 0.143 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.573 -11.133 0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.321 -10.374 2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.011 -12.740 2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.548 -11.943 2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.793 -12.679 1.240 1.00 0.00 H new ATOM 294 N LYS A 18 4.737 -6.573 -1.272 1.00 0.00 N ATOM 295 CA LYS A 18 3.953 -5.756 -2.175 1.00 0.00 C ATOM 296 C LYS A 18 3.283 -4.614 -1.433 1.00 0.00 C ATOM 297 O LYS A 18 3.207 -3.492 -1.938 1.00 0.00 O ATOM 298 CB LYS A 18 2.943 -6.601 -2.938 1.00 0.00 C ATOM 299 CG LYS A 18 3.571 -7.560 -3.933 1.00 0.00 C ATOM 300 CD LYS A 18 4.281 -6.801 -5.047 1.00 0.00 C ATOM 301 CE LYS A 18 4.993 -7.737 -6.005 1.00 0.00 C ATOM 302 NZ LYS A 18 4.067 -8.645 -6.704 1.00 0.00 N ATOM 0 H LYS A 18 4.399 -7.529 -1.162 1.00 0.00 H new ATOM 0 HA LYS A 18 4.629 -5.316 -2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.348 -7.171 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.258 -5.940 -3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.281 -8.209 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.801 -8.203 -4.359 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.556 -6.201 -5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.002 -6.109 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.543 -7.149 -6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.726 -8.326 -5.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.583 -9.167 -7.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.661 -9.318 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.303 -8.092 -7.142 1.00 0.00 H new ATOM 316 N ARG A 19 2.828 -4.889 -0.227 1.00 0.00 N ATOM 317 CA ARG A 19 2.237 -3.864 0.603 1.00 0.00 C ATOM 318 C ARG A 19 3.313 -2.865 1.032 1.00 0.00 C ATOM 319 O ARG A 19 3.069 -1.670 1.058 1.00 0.00 O ATOM 320 CB ARG A 19 1.545 -4.481 1.816 1.00 0.00 C ATOM 321 CG ARG A 19 0.791 -3.484 2.681 1.00 0.00 C ATOM 322 CD ARG A 19 0.080 -4.184 3.820 1.00 0.00 C ATOM 323 NE ARG A 19 -0.879 -5.188 3.327 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.443 -6.146 4.069 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.144 -6.268 5.345 1.00 0.00 N ATOM 326 NH2 ARG A 19 -2.309 -6.974 3.519 1.00 0.00 N ATOM 0 H ARG A 19 2.857 -5.816 0.199 1.00 0.00 H new ATOM 0 HA ARG A 19 1.478 -3.334 0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.848 -5.246 1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.293 -4.984 2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.486 -2.745 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.066 -2.944 2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.814 -4.667 4.465 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.444 -3.448 4.429 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.133 -5.149 2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.477 -5.628 5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.580 -7.002 5.903 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.546 -6.882 2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.742 -7.707 4.081 1.00 0.00 H new ATOM 340 N GLU A 20 4.514 -3.377 1.307 1.00 0.00 N ATOM 341 CA GLU A 20 5.677 -2.567 1.693 1.00 0.00 C ATOM 342 C GLU A 20 6.003 -1.587 0.569 1.00 0.00 C ATOM 343 O GLU A 20 6.065 -0.370 0.777 1.00 0.00 O ATOM 344 CB GLU A 20 6.879 -3.498 1.941 1.00 0.00 C ATOM 345 CG GLU A 20 8.130 -2.832 2.479 1.00 0.00 C ATOM 346 CD GLU A 20 7.895 -2.145 3.793 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.248 -2.732 4.685 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.368 -1.011 3.983 1.00 0.00 O ATOM 0 H GLU A 20 4.711 -4.377 1.268 1.00 0.00 H new ATOM 0 HA GLU A 20 5.458 -2.009 2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.574 -4.275 2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.129 -3.995 1.004 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.913 -3.580 2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.492 -2.105 1.752 1.00 0.00 H new ATOM 355 N GLU A 21 6.163 -2.131 -0.623 1.00 0.00 N ATOM 356 CA GLU A 21 6.452 -1.359 -1.816 1.00 0.00 C ATOM 357 C GLU A 21 5.353 -0.367 -2.128 1.00 0.00 C ATOM 358 O GLU A 21 5.623 0.762 -2.568 1.00 0.00 O ATOM 359 CB GLU A 21 6.659 -2.278 -3.007 1.00 0.00 C ATOM 360 CG GLU A 21 7.957 -3.056 -2.967 1.00 0.00 C ATOM 361 CD GLU A 21 9.166 -2.152 -3.031 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.586 -1.783 -4.146 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.732 -1.809 -1.987 1.00 0.00 O ATOM 0 H GLU A 21 6.095 -3.135 -0.791 1.00 0.00 H new ATOM 0 HA GLU A 21 7.367 -0.800 -1.621 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.828 -2.981 -3.059 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.632 -1.684 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.996 -3.648 -2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.985 -3.757 -3.802 1.00 0.00 H new ATOM 370 N CYS A 22 4.127 -0.765 -1.914 1.00 0.00 N ATOM 371 CA CYS A 22 3.020 0.107 -2.193 1.00 0.00 C ATOM 372 C CYS A 22 2.977 1.234 -1.156 1.00 0.00 C ATOM 373 O CYS A 22 2.798 2.385 -1.507 1.00 0.00 O ATOM 374 CB CYS A 22 1.701 -0.662 -2.238 1.00 0.00 C ATOM 375 SG CYS A 22 0.304 0.275 -2.964 1.00 0.00 S ATOM 0 H CYS A 22 3.872 -1.683 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 22 3.162 0.547 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.847 -1.577 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.434 -0.962 -1.225 1.00 0.00 H new ATOM 380 N LYS A 23 3.223 0.889 0.118 1.00 0.00 N ATOM 381 CA LYS A 23 3.273 1.855 1.235 1.00 0.00 C ATOM 382 C LYS A 23 4.315 2.944 0.957 1.00 0.00 C ATOM 383 O LYS A 23 4.154 4.093 1.344 1.00 0.00 O ATOM 384 CB LYS A 23 3.667 1.124 2.518 1.00 0.00 C ATOM 385 CG LYS A 23 3.824 2.020 3.748 1.00 0.00 C ATOM 386 CD LYS A 23 4.493 1.281 4.903 1.00 0.00 C ATOM 387 CE LYS A 23 5.890 0.819 4.516 1.00 0.00 C ATOM 388 NZ LYS A 23 6.586 0.141 5.610 1.00 0.00 N ATOM 0 H LYS A 23 3.394 -0.074 0.407 1.00 0.00 H new ATOM 0 HA LYS A 23 2.290 2.314 1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.914 0.366 2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.607 0.600 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.416 2.897 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.845 2.379 4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.550 1.934 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.887 0.421 5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.821 0.145 3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.477 1.680 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.481 -0.256 5.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.784 0.822 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.989 -0.626 5.979 1.00 0.00 H new ATOM 402 N ARG A 24 5.374 2.553 0.282 1.00 0.00 N ATOM 403 CA ARG A 24 6.447 3.456 -0.082 1.00 0.00 C ATOM 404 C ARG A 24 6.009 4.476 -1.124 1.00 0.00 C ATOM 405 O ARG A 24 6.573 5.568 -1.211 1.00 0.00 O ATOM 406 CB ARG A 24 7.667 2.664 -0.530 1.00 0.00 C ATOM 407 CG ARG A 24 8.303 1.924 0.623 1.00 0.00 C ATOM 408 CD ARG A 24 9.415 0.992 0.204 1.00 0.00 C ATOM 409 NE ARG A 24 10.100 0.457 1.383 1.00 0.00 N ATOM 410 CZ ARG A 24 10.821 -0.664 1.423 1.00 0.00 C ATOM 411 NH1 ARG A 24 10.826 -1.503 0.398 1.00 0.00 N ATOM 412 NH2 ARG A 24 11.498 -0.972 2.528 1.00 0.00 N ATOM 0 H ARG A 24 5.517 1.593 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 24 6.722 4.031 0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.376 1.953 -1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.397 3.340 -0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.697 2.649 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.536 1.350 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.009 0.174 -0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.126 1.524 -0.428 1.00 0.00 H new ATOM 0 HE ARG A 24 10.018 0.989 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.274 -1.295 -0.434 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.382 -2.357 0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.463 -0.352 3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.051 -1.828 2.565 1.00 0.00 H new ATOM 426 N LYS A 25 5.001 4.134 -1.885 1.00 0.00 N ATOM 427 CA LYS A 25 4.448 5.038 -2.872 1.00 0.00 C ATOM 428 C LYS A 25 3.248 5.770 -2.258 1.00 0.00 C ATOM 429 O LYS A 25 2.870 6.876 -2.687 1.00 0.00 O ATOM 430 CB LYS A 25 4.025 4.250 -4.127 1.00 0.00 C ATOM 431 CG LYS A 25 3.458 5.103 -5.259 1.00 0.00 C ATOM 432 CD LYS A 25 4.460 6.149 -5.744 1.00 0.00 C ATOM 433 CE LYS A 25 3.874 7.000 -6.855 1.00 0.00 C ATOM 434 NZ LYS A 25 3.510 6.191 -8.032 1.00 0.00 N ATOM 0 H LYS A 25 4.539 3.226 -1.842 1.00 0.00 H new ATOM 0 HA LYS A 25 5.199 5.770 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.889 3.701 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.278 3.510 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.175 4.459 -6.091 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.550 5.601 -4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.755 6.787 -4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.363 5.653 -6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.991 7.522 -6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.596 7.763 -7.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.340 6.817 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.286 5.536 -8.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.647 5.648 -7.827 1.00 0.00 H new ATOM 448 N ALA A 26 2.674 5.153 -1.251 1.00 0.00 N ATOM 449 CA ALA A 26 1.538 5.674 -0.551 1.00 0.00 C ATOM 450 C ALA A 26 1.932 6.799 0.375 1.00 0.00 C ATOM 451 O ALA A 26 2.346 6.576 1.519 1.00 0.00 O ATOM 452 CB ALA A 26 0.831 4.573 0.213 1.00 0.00 C ATOM 0 H ALA A 26 2.997 4.254 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 26 0.847 6.080 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.029 4.989 0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.494 3.805 -0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.518 4.132 0.935 1.00 0.00 H new TER 458 ALA A 26