USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=7 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+ -173:sc= -0.0967 (180deg=-0.153) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 1.2 (180deg=1.11) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00508) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 1.14 (180deg=1.09) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.152 (180deg=0.0726) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.077 7.710 0.284 1.00 0.00 N ATOM 2 CA HIS A 1 1.931 8.234 1.618 1.00 0.00 C ATOM 3 C HIS A 1 0.554 8.828 1.775 1.00 0.00 C ATOM 4 O HIS A 1 0.105 9.110 2.895 1.00 0.00 O ATOM 5 CB HIS A 1 3.004 9.294 1.917 1.00 0.00 C ATOM 6 CG HIS A 1 4.412 8.789 1.816 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.222 8.985 0.722 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.145 8.076 2.697 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.394 8.392 0.956 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.403 7.821 2.152 1.00 0.00 N ATOM 0 H3 HIS A 1 2.978 7.196 0.210 1.00 0.00 H new ATOM 0 HA HIS A 1 2.060 7.418 2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.878 10.127 1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.842 9.686 2.921 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.810 7.753 3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.223 8.379 0.264 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.169 7.304 2.583 1.00 0.00 H new ATOM 18 N ASP A 2 -0.120 9.038 0.653 1.00 0.00 N ATOM 19 CA ASP A 2 -1.461 9.590 0.681 1.00 0.00 C ATOM 20 C ASP A 2 -2.426 8.524 1.188 1.00 0.00 C ATOM 21 O ASP A 2 -2.365 7.363 0.740 1.00 0.00 O ATOM 22 CB ASP A 2 -1.936 10.127 -0.686 1.00 0.00 C ATOM 23 CG ASP A 2 -1.070 11.211 -1.290 1.00 0.00 C ATOM 24 OD1 ASP A 2 -0.576 11.026 -2.426 1.00 0.00 O ATOM 25 OD2 ASP A 2 -0.856 12.269 -0.665 1.00 0.00 O ATOM 0 H ASP A 2 0.239 8.835 -0.280 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.442 10.448 1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.989 9.294 -1.387 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.949 10.514 -0.574 1.00 0.00 H new ATOM 30 N PRO A 3 -3.292 8.907 2.146 1.00 0.00 N ATOM 31 CA PRO A 3 -4.244 8.020 2.841 1.00 0.00 C ATOM 32 C PRO A 3 -4.938 6.956 1.976 1.00 0.00 C ATOM 33 O PRO A 3 -4.730 5.774 2.189 1.00 0.00 O ATOM 34 CB PRO A 3 -5.274 9.000 3.374 1.00 0.00 C ATOM 35 CG PRO A 3 -4.495 10.212 3.687 1.00 0.00 C ATOM 36 CD PRO A 3 -3.400 10.285 2.666 1.00 0.00 C ATOM 0 HA PRO A 3 -3.718 7.418 3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.048 9.205 2.635 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.774 8.609 4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.125 11.100 3.645 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.084 10.160 4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.643 10.992 1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.462 10.616 3.112 1.00 0.00 H new ATOM 44 N GLU A 4 -5.688 7.377 0.972 1.00 0.00 N ATOM 45 CA GLU A 4 -6.506 6.461 0.168 1.00 0.00 C ATOM 46 C GLU A 4 -5.646 5.520 -0.654 1.00 0.00 C ATOM 47 O GLU A 4 -5.989 4.346 -0.838 1.00 0.00 O ATOM 48 CB GLU A 4 -7.448 7.251 -0.727 1.00 0.00 C ATOM 49 CG GLU A 4 -8.417 8.118 0.051 1.00 0.00 C ATOM 50 CD GLU A 4 -9.103 9.130 -0.812 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.683 10.309 -0.791 1.00 0.00 O ATOM 52 OE2 GLU A 4 -10.058 8.783 -1.535 1.00 0.00 O ATOM 0 H GLU A 4 -5.753 8.354 0.686 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.097 5.849 0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.862 7.881 -1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.011 6.559 -1.353 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.165 7.484 0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.880 8.631 0.849 1.00 0.00 H new ATOM 59 N LYS A 5 -4.519 6.025 -1.112 1.00 0.00 N ATOM 60 CA LYS A 5 -3.581 5.241 -1.901 1.00 0.00 C ATOM 61 C LYS A 5 -3.032 4.082 -1.063 1.00 0.00 C ATOM 62 O LYS A 5 -3.175 2.888 -1.421 1.00 0.00 O ATOM 63 CB LYS A 5 -2.422 6.123 -2.387 1.00 0.00 C ATOM 64 CG LYS A 5 -2.821 7.267 -3.303 1.00 0.00 C ATOM 65 CD LYS A 5 -1.593 8.047 -3.754 1.00 0.00 C ATOM 66 CE LYS A 5 -1.962 9.210 -4.661 1.00 0.00 C ATOM 67 NZ LYS A 5 -0.778 10.039 -4.997 1.00 0.00 N ATOM 0 H LYS A 5 -4.225 6.988 -0.950 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.107 4.841 -2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.911 6.536 -1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.702 5.494 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.350 6.876 -4.172 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.510 7.932 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.060 8.423 -2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.911 7.379 -4.280 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.412 8.829 -5.578 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.713 9.830 -4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.029 10.716 -5.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.466 10.557 -4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.008 9.425 -5.330 1.00 0.00 H new ATOM 81 N ARG A 6 -2.462 4.421 0.082 1.00 0.00 N ATOM 82 CA ARG A 6 -1.878 3.416 0.939 1.00 0.00 C ATOM 83 C ARG A 6 -2.925 2.580 1.632 1.00 0.00 C ATOM 84 O ARG A 6 -2.661 1.417 1.959 1.00 0.00 O ATOM 85 CB ARG A 6 -0.897 3.983 1.958 1.00 0.00 C ATOM 86 CG ARG A 6 -1.455 5.074 2.848 1.00 0.00 C ATOM 87 CD ARG A 6 -0.544 5.326 4.026 1.00 0.00 C ATOM 88 NE ARG A 6 0.855 5.541 3.627 1.00 0.00 N ATOM 89 CZ ARG A 6 1.843 5.812 4.484 1.00 0.00 C ATOM 90 NH1 ARG A 6 1.575 6.043 5.755 1.00 0.00 N ATOM 91 NH2 ARG A 6 3.089 5.850 4.068 1.00 0.00 N ATOM 0 H ARG A 6 -2.394 5.376 0.433 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.308 2.772 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.540 3.168 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.031 4.377 1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.575 5.992 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.445 4.788 3.203 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.899 6.199 4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.596 4.478 4.708 1.00 0.00 H new ATOM 0 HE ARG A 6 1.085 5.479 2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.611 6.015 6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.332 6.250 6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.305 5.672 3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.840 6.057 4.726 1.00 0.00 H new ATOM 105 N LYS A 7 -4.107 3.146 1.872 1.00 0.00 N ATOM 106 CA LYS A 7 -5.176 2.395 2.502 1.00 0.00 C ATOM 107 C LYS A 7 -5.565 1.281 1.589 1.00 0.00 C ATOM 108 O LYS A 7 -5.646 0.142 2.012 1.00 0.00 O ATOM 109 CB LYS A 7 -6.409 3.250 2.815 1.00 0.00 C ATOM 110 CG LYS A 7 -7.460 2.529 3.668 1.00 0.00 C ATOM 111 CD LYS A 7 -6.904 2.183 5.054 1.00 0.00 C ATOM 112 CE LYS A 7 -7.900 1.407 5.914 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.119 2.175 6.232 1.00 0.00 N ATOM 0 H LYS A 7 -4.341 4.111 1.640 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.804 2.022 3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.091 4.154 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.869 3.565 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.342 3.160 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.779 1.617 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.994 1.594 4.939 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.625 3.103 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.181 0.491 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.413 1.110 6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.738 1.606 6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.858 3.053 6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.622 2.407 5.352 1.00 0.00 H new ATOM 127 N GLU A 8 -5.754 1.609 0.316 1.00 0.00 N ATOM 128 CA GLU A 8 -6.085 0.607 -0.657 1.00 0.00 C ATOM 129 C GLU A 8 -4.989 -0.417 -0.804 1.00 0.00 C ATOM 130 O GLU A 8 -5.264 -1.587 -0.918 1.00 0.00 O ATOM 131 CB GLU A 8 -6.464 1.188 -2.006 1.00 0.00 C ATOM 132 CG GLU A 8 -7.848 1.781 -2.038 1.00 0.00 C ATOM 133 CD GLU A 8 -8.916 0.768 -1.670 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.791 -0.408 -2.034 1.00 0.00 O ATOM 135 OE2 GLU A 8 -9.920 1.155 -1.037 1.00 0.00 O ATOM 0 H GLU A 8 -5.682 2.557 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.971 0.104 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.741 1.958 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.395 0.406 -2.762 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.896 2.624 -1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.050 2.173 -3.035 1.00 0.00 H new ATOM 142 N CYS A 9 -3.745 0.010 -0.776 1.00 0.00 N ATOM 143 CA CYS A 9 -2.646 -0.948 -0.841 1.00 0.00 C ATOM 144 C CYS A 9 -2.645 -1.911 0.352 1.00 0.00 C ATOM 145 O CYS A 9 -2.452 -3.115 0.183 1.00 0.00 O ATOM 146 CB CYS A 9 -1.295 -0.265 -1.024 1.00 0.00 C ATOM 147 SG CYS A 9 -1.106 0.498 -2.664 1.00 0.00 S ATOM 0 H CYS A 9 -3.466 0.989 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.815 -1.552 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.173 0.499 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.500 -0.996 -0.875 1.00 0.00 H new ATOM 152 N GLU A 10 -2.925 -1.383 1.526 1.00 0.00 N ATOM 153 CA GLU A 10 -3.002 -2.164 2.756 1.00 0.00 C ATOM 154 C GLU A 10 -4.235 -3.096 2.714 1.00 0.00 C ATOM 155 O GLU A 10 -4.207 -4.221 3.193 1.00 0.00 O ATOM 156 CB GLU A 10 -3.102 -1.175 3.939 1.00 0.00 C ATOM 157 CG GLU A 10 -3.198 -1.789 5.328 1.00 0.00 C ATOM 158 CD GLU A 10 -2.008 -2.626 5.681 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.114 -3.856 5.646 1.00 0.00 O ATOM 160 OE2 GLU A 10 -0.937 -2.066 5.999 1.00 0.00 O ATOM 0 H GLU A 10 -3.109 -0.389 1.661 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.117 -2.790 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.229 -0.523 3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.977 -0.544 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.307 -0.993 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.097 -2.402 5.387 1.00 0.00 H new ATOM 167 N LYS A 11 -5.277 -2.607 2.106 1.00 0.00 N ATOM 168 CA LYS A 11 -6.556 -3.286 2.032 1.00 0.00 C ATOM 169 C LYS A 11 -6.549 -4.376 0.946 1.00 0.00 C ATOM 170 O LYS A 11 -7.044 -5.485 1.163 1.00 0.00 O ATOM 171 CB LYS A 11 -7.618 -2.221 1.732 1.00 0.00 C ATOM 172 CG LYS A 11 -9.065 -2.636 1.853 1.00 0.00 C ATOM 173 CD LYS A 11 -9.952 -1.414 1.640 1.00 0.00 C ATOM 174 CE LYS A 11 -11.416 -1.698 1.905 1.00 0.00 C ATOM 175 NZ LYS A 11 -12.245 -0.479 1.729 1.00 0.00 N ATOM 0 H LYS A 11 -5.269 -1.703 1.634 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.771 -3.790 2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.451 -1.379 2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.455 -1.857 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.299 -3.404 1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.251 -3.070 2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.618 -0.610 2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.835 -1.060 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.765 -2.478 1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.537 -2.078 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.242 -0.707 1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.926 0.256 2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.148 -0.131 0.754 1.00 0.00 H new ATOM 189 N LYS A 12 -5.977 -4.063 -0.196 1.00 0.00 N ATOM 190 CA LYS A 12 -5.958 -4.962 -1.342 1.00 0.00 C ATOM 191 C LYS A 12 -4.810 -5.968 -1.309 1.00 0.00 C ATOM 192 O LYS A 12 -5.043 -7.179 -1.454 1.00 0.00 O ATOM 193 CB LYS A 12 -5.924 -4.168 -2.663 1.00 0.00 C ATOM 194 CG LYS A 12 -7.186 -3.353 -2.964 1.00 0.00 C ATOM 195 CD LYS A 12 -8.387 -4.257 -3.203 1.00 0.00 C ATOM 196 CE LYS A 12 -9.647 -3.475 -3.549 1.00 0.00 C ATOM 197 NZ LYS A 12 -10.101 -2.605 -2.446 1.00 0.00 N ATOM 0 H LYS A 12 -5.507 -3.173 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.882 -5.537 -1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.070 -3.491 -2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.756 -4.865 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.394 -2.681 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.018 -2.730 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.160 -4.950 -4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.569 -4.857 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.460 -2.865 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.443 -4.173 -3.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.084 -2.311 -2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.048 -3.127 -1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.492 -1.764 -2.394 1.00 0.00 H new ATOM 211 N TYR A 13 -3.588 -5.499 -1.105 1.00 0.00 N ATOM 212 CA TYR A 13 -2.439 -6.381 -1.203 1.00 0.00 C ATOM 213 C TYR A 13 -2.313 -7.290 -0.017 1.00 0.00 C ATOM 214 O TYR A 13 -2.301 -6.850 1.131 1.00 0.00 O ATOM 215 CB TYR A 13 -1.121 -5.629 -1.411 1.00 0.00 C ATOM 216 CG TYR A 13 -1.001 -4.894 -2.723 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.265 -3.549 -2.799 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.608 -5.548 -3.881 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.149 -2.859 -3.979 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.488 -4.868 -5.074 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.761 -3.522 -5.115 1.00 0.00 C ATOM 222 OH TYR A 13 -0.636 -2.836 -6.290 1.00 0.00 O ATOM 0 H TYR A 13 -3.370 -4.530 -0.875 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.627 -6.986 -2.090 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.998 -4.912 -0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.299 -6.341 -1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.572 -3.021 -1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.393 -6.606 -3.848 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.362 -1.801 -4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.182 -5.389 -5.969 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.352 -3.450 -6.999 1.00 0.00 H new ATOM 232 N THR A 14 -2.259 -8.550 -0.293 1.00 0.00 N ATOM 233 CA THR A 14 -2.019 -9.528 0.711 1.00 0.00 C ATOM 234 C THR A 14 -0.537 -9.909 0.631 1.00 0.00 C ATOM 235 O THR A 14 0.015 -10.561 1.521 1.00 0.00 O ATOM 236 CB THR A 14 -2.932 -10.769 0.515 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.824 -11.644 1.628 1.00 0.00 O ATOM 238 CG2 THR A 14 -2.568 -11.525 -0.750 1.00 0.00 C ATOM 0 H THR A 14 -2.382 -8.932 -1.231 1.00 0.00 H new ATOM 0 HA THR A 14 -2.254 -9.127 1.697 1.00 0.00 H new ATOM 0 HB THR A 14 -3.958 -10.411 0.428 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.406 -12.421 1.491 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.224 -12.388 -0.860 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.685 -10.869 -1.612 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.533 -11.862 -0.688 1.00 0.00 H new ATOM 246 N ASP A 15 0.089 -9.472 -0.453 1.00 0.00 N ATOM 247 CA ASP A 15 1.500 -9.674 -0.693 1.00 0.00 C ATOM 248 C ASP A 15 2.277 -8.674 0.147 1.00 0.00 C ATOM 249 O ASP A 15 2.131 -7.455 -0.053 1.00 0.00 O ATOM 250 CB ASP A 15 1.804 -9.445 -2.174 1.00 0.00 C ATOM 251 CG ASP A 15 3.253 -9.676 -2.537 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.559 -10.701 -3.179 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.104 -8.834 -2.235 1.00 0.00 O ATOM 0 H ASP A 15 -0.382 -8.960 -1.199 1.00 0.00 H new ATOM 0 HA ASP A 15 1.786 -10.691 -0.425 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.178 -10.108 -2.771 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.530 -8.424 -2.439 1.00 0.00 H new ATOM 258 N PRO A 16 3.093 -9.154 1.103 1.00 0.00 N ATOM 259 CA PRO A 16 3.826 -8.291 2.036 1.00 0.00 C ATOM 260 C PRO A 16 4.749 -7.295 1.348 1.00 0.00 C ATOM 261 O PRO A 16 4.819 -6.131 1.749 1.00 0.00 O ATOM 262 CB PRO A 16 4.638 -9.270 2.889 1.00 0.00 C ATOM 263 CG PRO A 16 3.935 -10.574 2.751 1.00 0.00 C ATOM 264 CD PRO A 16 3.365 -10.586 1.366 1.00 0.00 C ATOM 0 HA PRO A 16 3.137 -7.671 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.668 -9.338 2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.675 -8.950 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.623 -11.407 2.898 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.148 -10.675 3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.068 -11.002 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.457 -11.186 1.309 1.00 0.00 H new ATOM 272 N LYS A 17 5.415 -7.730 0.307 1.00 0.00 N ATOM 273 CA LYS A 17 6.368 -6.898 -0.382 1.00 0.00 C ATOM 274 C LYS A 17 5.679 -5.803 -1.200 1.00 0.00 C ATOM 275 O LYS A 17 6.052 -4.636 -1.104 1.00 0.00 O ATOM 276 CB LYS A 17 7.298 -7.754 -1.236 1.00 0.00 C ATOM 277 CG LYS A 17 8.302 -6.967 -2.046 1.00 0.00 C ATOM 278 CD LYS A 17 9.238 -7.884 -2.796 1.00 0.00 C ATOM 279 CE LYS A 17 10.175 -7.090 -3.672 1.00 0.00 C ATOM 280 NZ LYS A 17 11.159 -7.943 -4.346 1.00 0.00 N ATOM 0 H LYS A 17 5.312 -8.666 -0.085 1.00 0.00 H new ATOM 0 HA LYS A 17 6.976 -6.386 0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.835 -8.445 -0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.695 -8.358 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.778 -6.322 -2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.877 -6.317 -1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.813 -8.482 -2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.662 -8.579 -3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.597 -6.545 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.695 -6.348 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.781 -7.355 -4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.729 -8.444 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.666 -8.635 -4.945 1.00 0.00 H new ATOM 294 N LYS A 18 4.647 -6.169 -1.962 1.00 0.00 N ATOM 295 CA LYS A 18 3.911 -5.190 -2.777 1.00 0.00 C ATOM 296 C LYS A 18 3.235 -4.161 -1.890 1.00 0.00 C ATOM 297 O LYS A 18 3.232 -2.953 -2.197 1.00 0.00 O ATOM 298 CB LYS A 18 2.850 -5.865 -3.635 1.00 0.00 C ATOM 299 CG LYS A 18 3.376 -6.822 -4.679 1.00 0.00 C ATOM 300 CD LYS A 18 2.228 -7.513 -5.382 1.00 0.00 C ATOM 301 CE LYS A 18 2.699 -8.517 -6.414 1.00 0.00 C ATOM 302 NZ LYS A 18 3.593 -9.549 -5.839 1.00 0.00 N ATOM 0 H LYS A 18 4.301 -7.126 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 18 4.637 -4.703 -3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.168 -6.407 -2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.266 -5.093 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.984 -6.281 -5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.023 -7.563 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.607 -8.020 -4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.601 -6.765 -5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.833 -9.002 -6.865 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.223 -7.992 -7.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.804 -10.267 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.479 -9.104 -5.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.125 -10.001 -5.028 1.00 0.00 H new ATOM 316 N ARG A 19 2.668 -4.642 -0.790 1.00 0.00 N ATOM 317 CA ARG A 19 2.004 -3.791 0.171 1.00 0.00 C ATOM 318 C ARG A 19 3.010 -2.830 0.795 1.00 0.00 C ATOM 319 O ARG A 19 2.757 -1.624 0.867 1.00 0.00 O ATOM 320 CB ARG A 19 1.293 -4.639 1.242 1.00 0.00 C ATOM 321 CG ARG A 19 0.566 -3.837 2.311 1.00 0.00 C ATOM 322 CD ARG A 19 -0.250 -4.737 3.238 1.00 0.00 C ATOM 323 NE ARG A 19 0.560 -5.798 3.860 1.00 0.00 N ATOM 324 CZ ARG A 19 0.707 -6.004 5.186 1.00 0.00 C ATOM 325 NH1 ARG A 19 0.045 -5.270 6.068 1.00 0.00 N ATOM 326 NH2 ARG A 19 1.472 -6.997 5.610 1.00 0.00 N ATOM 0 H ARG A 19 2.659 -5.632 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 19 1.242 -3.201 -0.338 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.576 -5.295 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.030 -5.280 1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.291 -3.272 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.094 -3.111 1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.706 -4.129 4.019 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.064 -5.191 2.673 1.00 0.00 H new ATOM 0 HE ARG A 19 1.054 -6.434 3.233 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.587 -4.536 5.749 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.168 -5.439 7.066 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.945 -7.600 4.937 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.589 -7.160 6.610 1.00 0.00 H new ATOM 340 N GLU A 20 4.170 -3.363 1.169 1.00 0.00 N ATOM 341 CA GLU A 20 5.232 -2.571 1.773 1.00 0.00 C ATOM 342 C GLU A 20 5.737 -1.515 0.809 1.00 0.00 C ATOM 343 O GLU A 20 5.771 -0.335 1.144 1.00 0.00 O ATOM 344 CB GLU A 20 6.387 -3.461 2.237 1.00 0.00 C ATOM 345 CG GLU A 20 7.543 -2.698 2.850 1.00 0.00 C ATOM 346 CD GLU A 20 8.628 -3.591 3.360 1.00 0.00 C ATOM 347 OE1 GLU A 20 9.450 -4.075 2.566 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.705 -3.809 4.591 1.00 0.00 O ATOM 0 H GLU A 20 4.398 -4.351 1.062 1.00 0.00 H new ATOM 0 HA GLU A 20 4.813 -2.070 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.010 -4.177 2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.754 -4.036 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.959 -2.019 2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.171 -2.083 3.669 1.00 0.00 H new ATOM 355 N GLU A 21 6.084 -1.926 -0.394 1.00 0.00 N ATOM 356 CA GLU A 21 6.584 -1.001 -1.386 1.00 0.00 C ATOM 357 C GLU A 21 5.577 0.045 -1.768 1.00 0.00 C ATOM 358 O GLU A 21 5.955 1.169 -2.111 1.00 0.00 O ATOM 359 CB GLU A 21 7.121 -1.697 -2.611 1.00 0.00 C ATOM 360 CG GLU A 21 8.462 -2.362 -2.382 1.00 0.00 C ATOM 361 CD GLU A 21 9.508 -1.384 -1.881 1.00 0.00 C ATOM 362 OE1 GLU A 21 10.102 -0.638 -2.703 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.785 -1.357 -0.669 1.00 0.00 O ATOM 0 H GLU A 21 6.028 -2.895 -0.707 1.00 0.00 H new ATOM 0 HA GLU A 21 7.418 -0.490 -0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.402 -2.448 -2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.216 -0.973 -3.420 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.346 -3.170 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.805 -2.814 -3.313 1.00 0.00 H new ATOM 370 N CYS A 22 4.307 -0.291 -1.729 1.00 0.00 N ATOM 371 CA CYS A 22 3.322 0.710 -2.002 1.00 0.00 C ATOM 372 C CYS A 22 3.263 1.690 -0.839 1.00 0.00 C ATOM 373 O CYS A 22 3.277 2.874 -1.036 1.00 0.00 O ATOM 374 CB CYS A 22 1.926 0.141 -2.289 1.00 0.00 C ATOM 375 SG CYS A 22 0.677 1.450 -2.595 1.00 0.00 S ATOM 0 H CYS A 22 3.947 -1.222 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 22 3.631 1.218 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.977 -0.516 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.607 -0.470 -1.445 1.00 0.00 H new ATOM 380 N LYS A 23 3.288 1.166 0.368 1.00 0.00 N ATOM 381 CA LYS A 23 3.200 1.952 1.601 1.00 0.00 C ATOM 382 C LYS A 23 4.391 2.925 1.733 1.00 0.00 C ATOM 383 O LYS A 23 4.269 4.023 2.285 1.00 0.00 O ATOM 384 CB LYS A 23 3.157 0.965 2.771 1.00 0.00 C ATOM 385 CG LYS A 23 3.021 1.550 4.159 1.00 0.00 C ATOM 386 CD LYS A 23 2.936 0.414 5.161 1.00 0.00 C ATOM 387 CE LYS A 23 2.797 0.901 6.584 1.00 0.00 C ATOM 388 NZ LYS A 23 2.635 -0.231 7.515 1.00 0.00 N ATOM 0 H LYS A 23 3.371 0.163 0.533 1.00 0.00 H new ATOM 0 HA LYS A 23 2.301 2.568 1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.323 0.283 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.068 0.367 2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.874 2.189 4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.130 2.175 4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.085 -0.220 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.829 -0.205 5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.677 1.482 6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.938 1.567 6.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.541 0.129 8.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.782 -0.769 7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.467 -0.852 7.455 1.00 0.00 H new ATOM 402 N ARG A 24 5.522 2.525 1.203 1.00 0.00 N ATOM 403 CA ARG A 24 6.735 3.334 1.245 1.00 0.00 C ATOM 404 C ARG A 24 6.736 4.394 0.143 1.00 0.00 C ATOM 405 O ARG A 24 7.549 5.323 0.169 1.00 0.00 O ATOM 406 CB ARG A 24 7.966 2.436 1.123 1.00 0.00 C ATOM 407 CG ARG A 24 8.066 1.404 2.231 1.00 0.00 C ATOM 408 CD ARG A 24 9.209 0.434 2.012 1.00 0.00 C ATOM 409 NE ARG A 24 10.531 1.039 2.198 1.00 0.00 N ATOM 410 CZ ARG A 24 11.684 0.411 1.923 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.691 -0.676 1.136 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.825 0.909 2.353 1.00 0.00 N ATOM 0 H ARG A 24 5.636 1.630 0.728 1.00 0.00 H new ATOM 0 HA ARG A 24 6.765 3.853 2.203 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.941 1.925 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.862 3.056 1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.201 1.912 3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.129 0.850 2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.101 -0.404 2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.142 0.028 1.003 1.00 0.00 H new ATOM 0 HE ARG A 24 10.577 1.993 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.817 -1.028 0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.570 -1.150 0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.832 1.773 2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.701 0.431 2.144 1.00 0.00 H new ATOM 426 N LYS A 25 5.824 4.260 -0.802 1.00 0.00 N ATOM 427 CA LYS A 25 5.732 5.178 -1.919 1.00 0.00 C ATOM 428 C LYS A 25 4.499 6.065 -1.773 1.00 0.00 C ATOM 429 O LYS A 25 4.577 7.294 -1.841 1.00 0.00 O ATOM 430 CB LYS A 25 5.659 4.387 -3.228 1.00 0.00 C ATOM 431 CG LYS A 25 5.496 5.241 -4.472 1.00 0.00 C ATOM 432 CD LYS A 25 5.376 4.377 -5.706 1.00 0.00 C ATOM 433 CE LYS A 25 5.160 5.216 -6.943 1.00 0.00 C ATOM 434 NZ LYS A 25 5.060 4.388 -8.162 1.00 0.00 N ATOM 0 H LYS A 25 5.129 3.514 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 25 6.617 5.814 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.566 3.791 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.824 3.689 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.610 5.868 -4.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.350 5.910 -4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.279 3.778 -5.823 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.546 3.681 -5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.249 5.804 -6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.983 5.922 -7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.912 5.003 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.939 3.846 -8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.259 3.732 -8.071 1.00 0.00 H new ATOM 448 N ALA A 26 3.380 5.431 -1.572 1.00 0.00 N ATOM 449 CA ALA A 26 2.128 6.089 -1.428 1.00 0.00 C ATOM 450 C ALA A 26 1.922 6.461 0.018 1.00 0.00 C ATOM 451 O ALA A 26 1.664 5.610 0.881 1.00 0.00 O ATOM 452 CB ALA A 26 1.004 5.200 -1.923 1.00 0.00 C ATOM 0 H ALA A 26 3.319 4.415 -1.503 1.00 0.00 H new ATOM 0 HA ALA A 26 2.125 6.998 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.052 5.718 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.162 4.965 -2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.988 4.277 -1.344 1.00 0.00 H new