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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -168:sc= -0.0899 (180deg=-0.199) USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 1.28 (180deg=1.22) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc=-0.00963 (180deg=-0.124) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 0.32 (180deg=-0.127) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0482) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0296) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 1.26 (180deg=0.271) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.747 8.388 -1.799 1.00 0.00 N ATOM 2 CA HIS A 1 1.909 9.560 -0.949 1.00 0.00 C ATOM 3 C HIS A 1 0.620 9.948 -0.268 1.00 0.00 C ATOM 4 O HIS A 1 0.621 10.743 0.667 1.00 0.00 O ATOM 5 CB HIS A 1 2.479 10.751 -1.733 1.00 0.00 C ATOM 6 CG HIS A 1 3.930 10.613 -2.098 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.925 11.396 -1.564 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.545 9.776 -2.972 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.083 11.033 -2.106 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.911 10.046 -2.973 1.00 0.00 N ATOM 0 H3 HIS A 1 2.682 8.034 -2.085 1.00 0.00 H new ATOM 0 HA HIS A 1 2.625 9.285 -0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.898 10.882 -2.646 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.350 11.657 -1.140 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.054 9.022 -3.570 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.037 11.482 -1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.630 9.580 -3.527 1.00 0.00 H new ATOM 18 N ASP A 2 -0.474 9.396 -0.723 1.00 0.00 N ATOM 19 CA ASP A 2 -1.758 9.671 -0.111 1.00 0.00 C ATOM 20 C ASP A 2 -1.907 8.806 1.101 1.00 0.00 C ATOM 21 O ASP A 2 -1.539 7.651 1.061 1.00 0.00 O ATOM 22 CB ASP A 2 -2.937 9.407 -1.066 1.00 0.00 C ATOM 23 CG ASP A 2 -3.037 10.390 -2.200 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.766 10.007 -3.371 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.403 11.554 -1.949 1.00 0.00 O ATOM 0 H ASP A 2 -0.507 8.753 -1.514 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.782 10.729 0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.840 8.402 -1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.866 9.430 -0.496 1.00 0.00 H new ATOM 30 N PRO A 3 -2.477 9.326 2.197 1.00 0.00 N ATOM 31 CA PRO A 3 -2.669 8.553 3.440 1.00 0.00 C ATOM 32 C PRO A 3 -3.643 7.384 3.243 1.00 0.00 C ATOM 33 O PRO A 3 -3.751 6.489 4.083 1.00 0.00 O ATOM 34 CB PRO A 3 -3.247 9.584 4.419 1.00 0.00 C ATOM 35 CG PRO A 3 -3.840 10.637 3.549 1.00 0.00 C ATOM 36 CD PRO A 3 -2.965 10.711 2.338 1.00 0.00 C ATOM 0 HA PRO A 3 -1.743 8.097 3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.999 9.136 5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.472 9.995 5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.865 10.386 3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.874 11.596 4.065 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.520 11.035 1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.145 11.416 2.475 1.00 0.00 H new ATOM 44 N GLU A 4 -4.327 7.405 2.115 1.00 0.00 N ATOM 45 CA GLU A 4 -5.277 6.387 1.713 1.00 0.00 C ATOM 46 C GLU A 4 -4.545 5.081 1.364 1.00 0.00 C ATOM 47 O GLU A 4 -5.137 3.998 1.393 1.00 0.00 O ATOM 48 CB GLU A 4 -6.029 6.883 0.481 1.00 0.00 C ATOM 49 CG GLU A 4 -6.784 8.186 0.684 1.00 0.00 C ATOM 50 CD GLU A 4 -7.382 8.700 -0.601 1.00 0.00 C ATOM 51 OE1 GLU A 4 -6.897 9.716 -1.139 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.338 8.083 -1.116 1.00 0.00 O ATOM 0 H GLU A 4 -4.233 8.156 1.431 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.969 6.194 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.318 7.013 -0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.735 6.114 0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.576 8.035 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.108 8.936 1.095 1.00 0.00 H new ATOM 59 N LYS A 5 -3.238 5.206 1.084 1.00 0.00 N ATOM 60 CA LYS A 5 -2.373 4.098 0.645 1.00 0.00 C ATOM 61 C LYS A 5 -2.416 2.906 1.596 1.00 0.00 C ATOM 62 O LYS A 5 -2.268 1.771 1.169 1.00 0.00 O ATOM 63 CB LYS A 5 -0.919 4.584 0.499 1.00 0.00 C ATOM 64 CG LYS A 5 -0.259 4.986 1.816 1.00 0.00 C ATOM 65 CD LYS A 5 1.126 5.554 1.608 1.00 0.00 C ATOM 66 CE LYS A 5 1.717 5.998 2.928 1.00 0.00 C ATOM 67 NZ LYS A 5 3.040 6.623 2.766 1.00 0.00 N ATOM 0 H LYS A 5 -2.744 6.095 1.157 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.756 3.764 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.328 3.794 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.899 5.437 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.881 5.724 2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.199 4.117 2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.769 4.803 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.080 6.398 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.040 6.705 3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.803 5.138 3.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.419 6.880 3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.686 5.953 2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.951 7.479 2.181 1.00 0.00 H new ATOM 81 N ARG A 6 -2.640 3.171 2.873 1.00 0.00 N ATOM 82 CA ARG A 6 -2.662 2.129 3.878 1.00 0.00 C ATOM 83 C ARG A 6 -3.794 1.147 3.594 1.00 0.00 C ATOM 84 O ARG A 6 -3.559 -0.040 3.323 1.00 0.00 O ATOM 85 CB ARG A 6 -2.866 2.732 5.261 1.00 0.00 C ATOM 86 CG ARG A 6 -1.782 3.684 5.726 1.00 0.00 C ATOM 87 CD ARG A 6 -2.153 4.258 7.078 1.00 0.00 C ATOM 88 NE ARG A 6 -1.140 5.165 7.620 1.00 0.00 N ATOM 89 CZ ARG A 6 -1.363 6.008 8.637 1.00 0.00 C ATOM 90 NH1 ARG A 6 -2.581 6.111 9.156 1.00 0.00 N ATOM 91 NH2 ARG A 6 -0.375 6.750 9.125 1.00 0.00 N ATOM 0 H ARG A 6 -2.810 4.109 3.237 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.707 1.605 3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.818 3.262 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.946 1.920 5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.828 3.160 5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.655 4.488 5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.099 4.792 6.991 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.312 3.440 7.781 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.211 5.155 7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.345 5.549 8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.753 6.752 9.930 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.561 6.680 8.725 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.552 7.390 9.899 1.00 0.00 H new ATOM 105 N LYS A 7 -5.003 1.668 3.592 1.00 0.00 N ATOM 106 CA LYS A 7 -6.189 0.898 3.398 1.00 0.00 C ATOM 107 C LYS A 7 -6.263 0.390 1.979 1.00 0.00 C ATOM 108 O LYS A 7 -6.459 -0.808 1.745 1.00 0.00 O ATOM 109 CB LYS A 7 -7.391 1.788 3.692 1.00 0.00 C ATOM 110 CG LYS A 7 -8.716 1.074 3.760 1.00 0.00 C ATOM 111 CD LYS A 7 -8.794 0.153 4.965 1.00 0.00 C ATOM 112 CE LYS A 7 -8.729 0.915 6.298 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.817 1.907 6.444 1.00 0.00 N ATOM 0 H LYS A 7 -5.180 2.663 3.729 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.182 0.037 4.067 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.222 2.298 4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.450 2.558 2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.522 1.806 3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.865 0.495 2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.722 -0.417 4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.976 -0.566 4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.780 0.203 7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.768 1.423 6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.828 2.269 7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.659 2.695 5.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.729 1.455 6.232 1.00 0.00 H new ATOM 127 N GLU A 8 -6.052 1.288 1.052 1.00 0.00 N ATOM 128 CA GLU A 8 -6.175 1.000 -0.347 1.00 0.00 C ATOM 129 C GLU A 8 -5.175 -0.068 -0.788 1.00 0.00 C ATOM 130 O GLU A 8 -5.520 -0.983 -1.531 1.00 0.00 O ATOM 131 CB GLU A 8 -6.031 2.290 -1.135 1.00 0.00 C ATOM 132 CG GLU A 8 -6.257 2.164 -2.612 1.00 0.00 C ATOM 133 CD GLU A 8 -6.360 3.505 -3.253 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.493 4.044 -3.334 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.328 4.057 -3.696 1.00 0.00 O ATOM 0 H GLU A 8 -5.786 2.252 1.254 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.163 0.584 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.735 3.021 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.030 2.688 -0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.438 1.604 -3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.170 1.598 -2.797 1.00 0.00 H new ATOM 142 N CYS A 9 -3.973 -0.007 -0.274 1.00 0.00 N ATOM 143 CA CYS A 9 -2.985 -0.992 -0.637 1.00 0.00 C ATOM 144 C CYS A 9 -3.060 -2.243 0.198 1.00 0.00 C ATOM 145 O CYS A 9 -2.535 -3.278 -0.199 1.00 0.00 O ATOM 146 CB CYS A 9 -1.579 -0.426 -0.799 1.00 0.00 C ATOM 147 SG CYS A 9 -1.420 0.565 -2.325 1.00 0.00 S ATOM 0 H CYS A 9 -3.657 0.703 0.387 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.254 -1.314 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.335 0.193 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.858 -1.243 -0.819 1.00 0.00 H new ATOM 152 N GLU A 10 -3.701 -2.166 1.363 1.00 0.00 N ATOM 153 CA GLU A 10 -3.982 -3.372 2.123 1.00 0.00 C ATOM 154 C GLU A 10 -5.026 -4.197 1.355 1.00 0.00 C ATOM 155 O GLU A 10 -5.004 -5.438 1.359 1.00 0.00 O ATOM 156 CB GLU A 10 -4.478 -3.042 3.539 1.00 0.00 C ATOM 157 CG GLU A 10 -4.725 -4.269 4.400 1.00 0.00 C ATOM 158 CD GLU A 10 -5.198 -3.939 5.782 1.00 0.00 C ATOM 159 OE1 GLU A 10 -6.392 -3.590 5.949 1.00 0.00 O ATOM 160 OE2 GLU A 10 -4.409 -4.069 6.742 1.00 0.00 O ATOM 0 H GLU A 10 -4.028 -1.299 1.790 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.064 -3.948 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.744 -2.404 4.032 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.402 -2.468 3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.465 -4.903 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.804 -4.848 4.468 1.00 0.00 H new ATOM 167 N LYS A 11 -5.926 -3.497 0.695 1.00 0.00 N ATOM 168 CA LYS A 11 -6.929 -4.127 -0.140 1.00 0.00 C ATOM 169 C LYS A 11 -6.328 -4.606 -1.461 1.00 0.00 C ATOM 170 O LYS A 11 -6.543 -5.746 -1.868 1.00 0.00 O ATOM 171 CB LYS A 11 -8.076 -3.162 -0.434 1.00 0.00 C ATOM 172 CG LYS A 11 -8.882 -2.744 0.778 1.00 0.00 C ATOM 173 CD LYS A 11 -9.964 -1.765 0.379 1.00 0.00 C ATOM 174 CE LYS A 11 -10.835 -1.375 1.555 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.894 -0.428 1.151 1.00 0.00 N ATOM 0 H LYS A 11 -5.983 -2.479 0.722 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.311 -4.987 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.668 -2.269 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.747 -3.627 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.330 -3.621 1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.226 -2.288 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.506 -0.872 -0.046 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.584 -2.207 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.288 -2.268 1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.218 -0.924 2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.473 -0.181 1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.460 0.433 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.496 -0.869 0.427 1.00 0.00 H new ATOM 189 N LYS A 12 -5.567 -3.741 -2.111 1.00 0.00 N ATOM 190 CA LYS A 12 -5.017 -4.033 -3.432 1.00 0.00 C ATOM 191 C LYS A 12 -3.889 -5.083 -3.391 1.00 0.00 C ATOM 192 O LYS A 12 -3.827 -5.971 -4.247 1.00 0.00 O ATOM 193 CB LYS A 12 -4.527 -2.744 -4.097 1.00 0.00 C ATOM 194 CG LYS A 12 -4.255 -2.865 -5.590 1.00 0.00 C ATOM 195 CD LYS A 12 -5.528 -3.211 -6.350 1.00 0.00 C ATOM 196 CE LYS A 12 -5.321 -3.187 -7.856 1.00 0.00 C ATOM 197 NZ LYS A 12 -6.575 -3.496 -8.578 1.00 0.00 N ATOM 0 H LYS A 12 -5.313 -2.823 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.823 -4.464 -4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.271 -1.963 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.613 -2.419 -3.600 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.846 -1.927 -5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.502 -3.634 -5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.872 -4.200 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.313 -2.504 -6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.957 -2.205 -8.159 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.553 -3.910 -8.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.400 -3.472 -9.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.908 -4.443 -8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.299 -2.791 -8.333 1.00 0.00 H new ATOM 211 N TYR A 13 -3.013 -4.984 -2.422 1.00 0.00 N ATOM 212 CA TYR A 13 -1.908 -5.913 -2.311 1.00 0.00 C ATOM 213 C TYR A 13 -2.136 -6.827 -1.135 1.00 0.00 C ATOM 214 O TYR A 13 -2.442 -6.367 -0.027 1.00 0.00 O ATOM 215 CB TYR A 13 -0.568 -5.183 -2.140 1.00 0.00 C ATOM 216 CG TYR A 13 -0.156 -4.300 -3.303 1.00 0.00 C ATOM 217 CD1 TYR A 13 0.548 -4.819 -4.381 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.441 -2.946 -3.306 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.953 -4.011 -5.424 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.048 -2.135 -4.347 1.00 0.00 C ATOM 221 CZ TYR A 13 0.650 -2.670 -5.401 1.00 0.00 C ATOM 222 OH TYR A 13 1.059 -1.856 -6.426 1.00 0.00 O ATOM 0 H TYR A 13 -3.041 -4.269 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.861 -6.491 -3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.620 -4.570 -1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.213 -5.926 -1.975 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.783 -5.873 -4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.982 -2.517 -2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.504 -4.429 -6.253 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.288 -1.082 -4.334 1.00 0.00 H new ATOM 0 HH TYR A 13 0.761 -0.938 -6.254 1.00 0.00 H new ATOM 232 N THR A 14 -2.003 -8.095 -1.357 1.00 0.00 N ATOM 233 CA THR A 14 -2.200 -9.058 -0.314 1.00 0.00 C ATOM 234 C THR A 14 -0.835 -9.419 0.295 1.00 0.00 C ATOM 235 O THR A 14 -0.731 -9.800 1.466 1.00 0.00 O ATOM 236 CB THR A 14 -2.960 -10.322 -0.848 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.329 -11.200 0.223 1.00 0.00 O ATOM 238 CG2 THR A 14 -2.138 -11.092 -1.872 1.00 0.00 C ATOM 0 H THR A 14 -1.756 -8.495 -2.262 1.00 0.00 H new ATOM 0 HA THR A 14 -2.828 -8.630 0.467 1.00 0.00 H new ATOM 0 HB THR A 14 -3.862 -9.954 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.802 -11.978 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.703 -11.959 -2.214 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.916 -10.445 -2.721 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.206 -11.424 -1.415 1.00 0.00 H new ATOM 246 N ASP A 15 0.209 -9.224 -0.494 1.00 0.00 N ATOM 247 CA ASP A 15 1.563 -9.507 -0.075 1.00 0.00 C ATOM 248 C ASP A 15 2.059 -8.389 0.822 1.00 0.00 C ATOM 249 O ASP A 15 1.968 -7.207 0.450 1.00 0.00 O ATOM 250 CB ASP A 15 2.479 -9.646 -1.294 1.00 0.00 C ATOM 251 CG ASP A 15 3.927 -9.910 -0.934 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.669 -8.955 -0.639 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.362 -11.078 -0.995 1.00 0.00 O ATOM 0 H ASP A 15 0.136 -8.864 -1.445 1.00 0.00 H new ATOM 0 HA ASP A 15 1.576 -10.447 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.115 -10.459 -1.922 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.421 -8.734 -1.888 1.00 0.00 H new ATOM 258 N PRO A 16 2.572 -8.733 2.020 1.00 0.00 N ATOM 259 CA PRO A 16 3.065 -7.755 2.996 1.00 0.00 C ATOM 260 C PRO A 16 4.112 -6.802 2.425 1.00 0.00 C ATOM 261 O PRO A 16 4.036 -5.603 2.638 1.00 0.00 O ATOM 262 CB PRO A 16 3.698 -8.620 4.083 1.00 0.00 C ATOM 263 CG PRO A 16 2.982 -9.912 3.994 1.00 0.00 C ATOM 264 CD PRO A 16 2.684 -10.117 2.540 1.00 0.00 C ATOM 0 HA PRO A 16 2.257 -7.111 3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.768 -8.747 3.916 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.580 -8.168 5.068 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.593 -10.725 4.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.064 -9.891 4.582 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.478 -10.672 2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.761 -10.679 2.393 1.00 0.00 H new ATOM 272 N LYS A 17 5.050 -7.317 1.658 1.00 0.00 N ATOM 273 CA LYS A 17 6.123 -6.487 1.160 1.00 0.00 C ATOM 274 C LYS A 17 5.699 -5.661 -0.033 1.00 0.00 C ATOM 275 O LYS A 17 6.227 -4.574 -0.246 1.00 0.00 O ATOM 276 CB LYS A 17 7.408 -7.274 0.900 1.00 0.00 C ATOM 277 CG LYS A 17 8.119 -7.752 2.162 1.00 0.00 C ATOM 278 CD LYS A 17 8.515 -6.576 3.043 1.00 0.00 C ATOM 279 CE LYS A 17 9.239 -7.017 4.298 1.00 0.00 C ATOM 280 NZ LYS A 17 9.432 -5.884 5.234 1.00 0.00 N ATOM 0 H LYS A 17 5.091 -8.294 1.369 1.00 0.00 H new ATOM 0 HA LYS A 17 6.360 -5.783 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.171 -8.139 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.093 -6.649 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.467 -8.425 2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.007 -8.322 1.890 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.154 -5.899 2.476 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.622 -6.015 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.670 -7.806 4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.207 -7.441 4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.125 -6.150 5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.781 -5.056 4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.526 -5.650 5.687 1.00 0.00 H new ATOM 294 N LYS A 18 4.740 -6.155 -0.790 1.00 0.00 N ATOM 295 CA LYS A 18 4.155 -5.372 -1.876 1.00 0.00 C ATOM 296 C LYS A 18 3.331 -4.240 -1.293 1.00 0.00 C ATOM 297 O LYS A 18 3.289 -3.129 -1.830 1.00 0.00 O ATOM 298 CB LYS A 18 3.290 -6.237 -2.784 1.00 0.00 C ATOM 299 CG LYS A 18 4.063 -7.234 -3.626 1.00 0.00 C ATOM 300 CD LYS A 18 4.944 -6.520 -4.637 1.00 0.00 C ATOM 301 CE LYS A 18 5.706 -7.499 -5.506 1.00 0.00 C ATOM 302 NZ LYS A 18 6.704 -8.278 -4.751 1.00 0.00 N ATOM 0 H LYS A 18 4.346 -7.089 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 18 4.965 -4.965 -2.482 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.571 -6.779 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.718 -5.587 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.678 -7.862 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.368 -7.894 -4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.328 -5.877 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.648 -5.873 -4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.001 -8.182 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.207 -6.954 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.275 -8.843 -5.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.324 -7.630 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.218 -8.911 -4.084 1.00 0.00 H new ATOM 316 N ARG A 19 2.701 -4.521 -0.179 1.00 0.00 N ATOM 317 CA ARG A 19 1.946 -3.531 0.538 1.00 0.00 C ATOM 318 C ARG A 19 2.904 -2.483 1.096 1.00 0.00 C ATOM 319 O ARG A 19 2.667 -1.278 0.964 1.00 0.00 O ATOM 320 CB ARG A 19 1.151 -4.194 1.644 1.00 0.00 C ATOM 321 CG ARG A 19 0.231 -3.270 2.407 1.00 0.00 C ATOM 322 CD ARG A 19 -0.576 -4.060 3.403 1.00 0.00 C ATOM 323 NE ARG A 19 -1.361 -5.118 2.738 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.920 -6.156 3.362 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.778 -6.299 4.668 1.00 0.00 N ATOM 326 NH2 ARG A 19 -2.633 -7.036 2.675 1.00 0.00 N ATOM 0 H ARG A 19 2.699 -5.444 0.254 1.00 0.00 H new ATOM 0 HA ARG A 19 1.241 -3.038 -0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.557 -4.999 1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.846 -4.653 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.814 -2.506 2.922 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.434 -2.752 1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.090 -4.508 4.141 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.247 -3.392 3.943 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.485 -5.051 1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.240 -5.615 5.200 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.206 -7.093 5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.754 -6.920 1.669 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.060 -7.830 3.152 1.00 0.00 H new ATOM 340 N GLU A 20 4.008 -2.955 1.679 1.00 0.00 N ATOM 341 CA GLU A 20 5.057 -2.078 2.177 1.00 0.00 C ATOM 342 C GLU A 20 5.725 -1.289 1.037 1.00 0.00 C ATOM 343 O GLU A 20 6.237 -0.189 1.263 1.00 0.00 O ATOM 344 CB GLU A 20 6.099 -2.841 3.009 1.00 0.00 C ATOM 345 CG GLU A 20 5.571 -3.389 4.335 1.00 0.00 C ATOM 346 CD GLU A 20 6.641 -4.090 5.150 1.00 0.00 C ATOM 347 OE1 GLU A 20 6.579 -5.324 5.331 1.00 0.00 O ATOM 348 OE2 GLU A 20 7.590 -3.416 5.624 1.00 0.00 O ATOM 0 H GLU A 20 4.195 -3.948 1.816 1.00 0.00 H new ATOM 0 HA GLU A 20 4.577 -1.359 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.484 -3.670 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.939 -2.178 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.153 -2.570 4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.757 -4.086 4.136 1.00 0.00 H new ATOM 355 N GLU A 21 5.720 -1.857 -0.177 1.00 0.00 N ATOM 356 CA GLU A 21 6.213 -1.190 -1.350 1.00 0.00 C ATOM 357 C GLU A 21 5.320 -0.001 -1.631 1.00 0.00 C ATOM 358 O GLU A 21 5.794 1.123 -1.768 1.00 0.00 O ATOM 359 CB GLU A 21 6.180 -2.129 -2.559 1.00 0.00 C ATOM 360 CG GLU A 21 6.709 -1.484 -3.810 1.00 0.00 C ATOM 361 CD GLU A 21 6.499 -2.304 -5.062 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.293 -3.234 -5.326 1.00 0.00 O ATOM 363 OE2 GLU A 21 5.545 -2.001 -5.835 1.00 0.00 O ATOM 0 H GLU A 21 5.368 -2.798 -0.355 1.00 0.00 H new ATOM 0 HA GLU A 21 7.242 -0.875 -1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.768 -3.020 -2.338 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.155 -2.458 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.227 -0.515 -3.938 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.775 -1.296 -3.686 1.00 0.00 H new ATOM 370 N CYS A 22 4.013 -0.260 -1.679 1.00 0.00 N ATOM 371 CA CYS A 22 3.030 0.784 -1.912 1.00 0.00 C ATOM 372 C CYS A 22 3.135 1.856 -0.843 1.00 0.00 C ATOM 373 O CYS A 22 3.125 3.039 -1.146 1.00 0.00 O ATOM 374 CB CYS A 22 1.606 0.231 -1.953 1.00 0.00 C ATOM 375 SG CYS A 22 0.342 1.537 -2.154 1.00 0.00 S ATOM 0 H CYS A 22 3.615 -1.191 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 22 3.247 1.219 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.521 -0.480 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.409 -0.320 -1.034 1.00 0.00 H new ATOM 380 N LYS A 23 3.313 1.416 0.393 1.00 0.00 N ATOM 381 CA LYS A 23 3.470 2.275 1.565 1.00 0.00 C ATOM 382 C LYS A 23 4.581 3.338 1.329 1.00 0.00 C ATOM 383 O LYS A 23 4.476 4.479 1.789 1.00 0.00 O ATOM 384 CB LYS A 23 3.824 1.367 2.748 1.00 0.00 C ATOM 385 CG LYS A 23 3.918 2.015 4.110 1.00 0.00 C ATOM 386 CD LYS A 23 4.356 0.977 5.136 1.00 0.00 C ATOM 387 CE LYS A 23 4.444 1.544 6.539 1.00 0.00 C ATOM 388 NZ LYS A 23 3.123 1.914 7.087 1.00 0.00 N ATOM 0 H LYS A 23 3.354 0.422 0.619 1.00 0.00 H new ATOM 0 HA LYS A 23 2.548 2.822 1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.077 0.575 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.780 0.890 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.630 2.840 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.953 2.436 4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.652 0.145 5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.328 0.576 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.912 0.810 7.195 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.089 2.423 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.227 2.200 8.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.729 2.705 6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.481 1.098 7.027 1.00 0.00 H new ATOM 402 N ARG A 24 5.609 2.950 0.593 1.00 0.00 N ATOM 403 CA ARG A 24 6.724 3.833 0.255 1.00 0.00 C ATOM 404 C ARG A 24 6.483 4.582 -1.063 1.00 0.00 C ATOM 405 O ARG A 24 7.022 5.666 -1.279 1.00 0.00 O ATOM 406 CB ARG A 24 8.007 3.016 0.121 1.00 0.00 C ATOM 407 CG ARG A 24 8.489 2.376 1.405 1.00 0.00 C ATOM 408 CD ARG A 24 9.677 1.456 1.152 1.00 0.00 C ATOM 409 NE ARG A 24 10.786 2.144 0.465 1.00 0.00 N ATOM 410 CZ ARG A 24 11.908 1.548 0.021 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.129 0.260 0.254 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.810 2.252 -0.646 1.00 0.00 N ATOM 0 H ARG A 24 5.698 2.009 0.209 1.00 0.00 H new ATOM 0 HA ARG A 24 6.813 4.564 1.058 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.847 2.233 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.795 3.664 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.772 3.152 2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.676 1.808 1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.033 1.058 2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.353 0.606 0.552 1.00 0.00 H new ATOM 0 HE ARG A 24 10.696 3.149 0.315 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.445 -0.289 0.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.983 -0.181 -0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.654 3.244 -0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.661 1.802 -0.983 1.00 0.00 H new ATOM 426 N LYS A 25 5.666 4.017 -1.916 1.00 0.00 N ATOM 427 CA LYS A 25 5.498 4.522 -3.270 1.00 0.00 C ATOM 428 C LYS A 25 4.358 5.531 -3.361 1.00 0.00 C ATOM 429 O LYS A 25 4.431 6.507 -4.114 1.00 0.00 O ATOM 430 CB LYS A 25 5.273 3.336 -4.215 1.00 0.00 C ATOM 431 CG LYS A 25 5.131 3.685 -5.693 1.00 0.00 C ATOM 432 CD LYS A 25 4.969 2.426 -6.545 1.00 0.00 C ATOM 433 CE LYS A 25 6.229 1.562 -6.531 1.00 0.00 C ATOM 434 NZ LYS A 25 6.062 0.302 -7.295 1.00 0.00 N ATOM 0 H LYS A 25 5.098 3.198 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 25 6.402 5.055 -3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.107 2.643 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.374 2.808 -3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.269 4.336 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.008 4.241 -6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.125 1.843 -6.175 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.735 2.710 -7.571 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.060 2.130 -6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.492 1.326 -5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.949 0.074 -7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.820 -0.470 -6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.299 0.417 -7.992 1.00 0.00 H new ATOM 448 N ALA A 26 3.324 5.303 -2.607 1.00 0.00 N ATOM 449 CA ALA A 26 2.186 6.174 -2.600 1.00 0.00 C ATOM 450 C ALA A 26 2.386 7.274 -1.573 1.00 0.00 C ATOM 451 O ALA A 26 3.124 7.103 -0.584 1.00 0.00 O ATOM 452 CB ALA A 26 0.923 5.386 -2.324 1.00 0.00 C ATOM 0 H ALA A 26 3.246 4.505 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 26 2.081 6.638 -3.581 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.067 6.060 -2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.788 4.631 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.003 4.898 -1.353 1.00 0.00 H new