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 Set 1.1: A 12 LYS NZ :NH3+ -174:sc= 1.16 (180deg=0.331) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.287 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 132:sc= 0.0523 (180deg=-0.344) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -0.0776 (180deg=-0.354) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 1.23 (180deg=1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 1.25 (180deg=1.13) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -0.0123 (180deg=-0.129) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= -0.0969 (180deg=-0.473) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.092 7.466 0.252 1.00 0.00 N ATOM 2 CA HIS A 1 2.407 8.161 1.481 1.00 0.00 C ATOM 3 C HIS A 1 1.143 8.704 2.101 1.00 0.00 C ATOM 4 O HIS A 1 1.109 9.040 3.277 1.00 0.00 O ATOM 5 CB HIS A 1 3.409 9.304 1.240 1.00 0.00 C ATOM 6 CG HIS A 1 4.781 8.857 0.816 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.254 8.928 -0.476 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.800 8.353 1.557 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.512 8.477 -0.485 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.897 8.114 0.730 1.00 0.00 N ATOM 0 H3 HIS A 1 2.736 7.783 -0.501 1.00 0.00 H new ATOM 0 HA HIS A 1 2.870 7.448 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.005 9.968 0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.499 9.889 2.155 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.767 8.166 2.620 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.133 8.416 -1.366 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.805 7.739 1.003 1.00 0.00 H new ATOM 18 N ASP A 2 0.103 8.762 1.311 1.00 0.00 N ATOM 19 CA ASP A 2 -1.174 9.276 1.761 1.00 0.00 C ATOM 20 C ASP A 2 -2.011 8.155 2.329 1.00 0.00 C ATOM 21 O ASP A 2 -2.014 7.051 1.777 1.00 0.00 O ATOM 22 CB ASP A 2 -1.932 9.974 0.634 1.00 0.00 C ATOM 23 CG ASP A 2 -1.245 11.212 0.133 1.00 0.00 C ATOM 24 OD1 ASP A 2 -0.644 11.172 -0.957 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.301 12.262 0.819 1.00 0.00 O ATOM 0 H ASP A 2 0.112 8.456 0.338 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.979 10.015 2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.060 9.277 -0.194 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.930 10.238 0.985 1.00 0.00 H new ATOM 30 N PRO A 3 -2.747 8.423 3.427 1.00 0.00 N ATOM 31 CA PRO A 3 -3.546 7.416 4.145 1.00 0.00 C ATOM 32 C PRO A 3 -4.511 6.622 3.257 1.00 0.00 C ATOM 33 O PRO A 3 -4.534 5.386 3.319 1.00 0.00 O ATOM 34 CB PRO A 3 -4.325 8.227 5.191 1.00 0.00 C ATOM 35 CG PRO A 3 -4.173 9.653 4.783 1.00 0.00 C ATOM 36 CD PRO A 3 -2.858 9.741 4.078 1.00 0.00 C ATOM 0 HA PRO A 3 -2.893 6.653 4.569 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.375 7.935 5.212 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.928 8.061 6.192 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.988 9.961 4.128 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.195 10.312 5.651 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -2.842 10.553 3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.038 9.919 4.773 1.00 0.00 H new ATOM 44 N GLU A 4 -5.279 7.315 2.419 1.00 0.00 N ATOM 45 CA GLU A 4 -6.263 6.651 1.568 1.00 0.00 C ATOM 46 C GLU A 4 -5.569 5.758 0.547 1.00 0.00 C ATOM 47 O GLU A 4 -5.962 4.608 0.335 1.00 0.00 O ATOM 48 CB GLU A 4 -7.138 7.680 0.855 1.00 0.00 C ATOM 49 CG GLU A 4 -8.218 7.077 -0.021 1.00 0.00 C ATOM 50 CD GLU A 4 -8.999 8.109 -0.768 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.585 8.483 -1.892 1.00 0.00 O ATOM 52 OE2 GLU A 4 -10.041 8.567 -0.277 1.00 0.00 O ATOM 0 H GLU A 4 -5.240 8.329 2.311 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.898 6.032 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.607 8.321 1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.502 8.318 0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.761 6.389 -0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.897 6.491 0.598 1.00 0.00 H new ATOM 59 N LYS A 5 -4.496 6.277 -0.040 1.00 0.00 N ATOM 60 CA LYS A 5 -3.761 5.551 -1.065 1.00 0.00 C ATOM 61 C LYS A 5 -3.105 4.329 -0.455 1.00 0.00 C ATOM 62 O LYS A 5 -3.046 3.254 -1.066 1.00 0.00 O ATOM 63 CB LYS A 5 -2.687 6.440 -1.717 1.00 0.00 C ATOM 64 CG LYS A 5 -3.193 7.773 -2.277 1.00 0.00 C ATOM 65 CD LYS A 5 -4.371 7.609 -3.232 1.00 0.00 C ATOM 66 CE LYS A 5 -4.054 6.705 -4.417 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.213 6.586 -5.328 1.00 0.00 N ATOM 0 H LYS A 5 -4.117 7.199 0.178 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.468 5.246 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.912 6.646 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.217 5.880 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.489 8.419 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.378 8.275 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.220 7.199 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.673 8.590 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.199 7.104 -4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.769 5.716 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.966 5.965 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.021 6.183 -4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.468 7.527 -5.690 1.00 0.00 H new ATOM 81 N ARG A 6 -2.638 4.498 0.759 1.00 0.00 N ATOM 82 CA ARG A 6 -1.994 3.445 1.492 1.00 0.00 C ATOM 83 C ARG A 6 -2.999 2.355 1.861 1.00 0.00 C ATOM 84 O ARG A 6 -2.679 1.163 1.783 1.00 0.00 O ATOM 85 CB ARG A 6 -1.302 4.021 2.720 1.00 0.00 C ATOM 86 CG ARG A 6 -0.504 3.021 3.522 1.00 0.00 C ATOM 87 CD ARG A 6 0.249 3.716 4.629 1.00 0.00 C ATOM 88 NE ARG A 6 1.239 4.682 4.112 1.00 0.00 N ATOM 89 CZ ARG A 6 1.994 5.480 4.877 1.00 0.00 C ATOM 90 NH1 ARG A 6 1.810 5.520 6.193 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.944 6.218 4.321 1.00 0.00 N ATOM 0 H ARG A 6 -2.697 5.381 1.267 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.233 2.980 0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.638 4.825 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.055 4.468 3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.170 2.269 3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.196 2.498 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.458 4.235 5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.757 2.972 5.243 1.00 0.00 H new ATOM 0 HE ARG A 6 1.356 4.746 3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.090 4.941 6.625 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.389 6.130 6.771 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.098 6.177 3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.521 6.827 4.901 1.00 0.00 H new ATOM 105 N LYS A 7 -4.220 2.758 2.225 1.00 0.00 N ATOM 106 CA LYS A 7 -5.285 1.803 2.521 1.00 0.00 C ATOM 107 C LYS A 7 -5.592 1.005 1.280 1.00 0.00 C ATOM 108 O LYS A 7 -5.729 -0.226 1.334 1.00 0.00 O ATOM 109 CB LYS A 7 -6.566 2.501 2.967 1.00 0.00 C ATOM 110 CG LYS A 7 -7.674 1.518 3.326 1.00 0.00 C ATOM 111 CD LYS A 7 -8.950 2.208 3.734 1.00 0.00 C ATOM 112 CE LYS A 7 -10.002 1.215 4.194 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.572 0.461 5.396 1.00 0.00 N ATOM 0 H LYS A 7 -4.492 3.736 2.321 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.938 1.161 3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.351 3.131 3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.913 3.159 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.872 0.871 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.336 0.876 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.741 2.915 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.337 2.785 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.929 1.745 4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.217 0.516 3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.400 0.018 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.892 -0.276 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.122 1.111 6.071 1.00 0.00 H new ATOM 127 N GLU A 8 -5.687 1.721 0.171 1.00 0.00 N ATOM 128 CA GLU A 8 -5.954 1.155 -1.133 1.00 0.00 C ATOM 129 C GLU A 8 -4.906 0.046 -1.428 1.00 0.00 C ATOM 130 O GLU A 8 -5.253 -1.075 -1.825 1.00 0.00 O ATOM 131 CB GLU A 8 -5.882 2.293 -2.174 1.00 0.00 C ATOM 132 CG GLU A 8 -6.250 1.942 -3.609 1.00 0.00 C ATOM 133 CD GLU A 8 -7.714 1.635 -3.806 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.547 2.558 -3.731 1.00 0.00 O ATOM 135 OE2 GLU A 8 -8.056 0.478 -4.104 1.00 0.00 O ATOM 0 H GLU A 8 -5.577 2.735 0.157 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.944 0.701 -1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.539 3.097 -1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.867 2.690 -2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.972 2.772 -4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.662 1.080 -3.924 1.00 0.00 H new ATOM 142 N CYS A 9 -3.632 0.358 -1.162 1.00 0.00 N ATOM 143 CA CYS A 9 -2.530 -0.606 -1.329 1.00 0.00 C ATOM 144 C CYS A 9 -2.699 -1.818 -0.413 1.00 0.00 C ATOM 145 O CYS A 9 -2.568 -2.958 -0.855 1.00 0.00 O ATOM 146 CB CYS A 9 -1.180 0.040 -1.021 1.00 0.00 C ATOM 147 SG CYS A 9 -0.699 1.406 -2.116 1.00 0.00 S ATOM 0 H CYS A 9 -3.335 1.275 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.559 -0.929 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.199 0.409 0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.409 -0.729 -1.069 1.00 0.00 H new ATOM 152 N GLU A 10 -3.003 -1.555 0.851 1.00 0.00 N ATOM 153 CA GLU A 10 -3.160 -2.586 1.882 1.00 0.00 C ATOM 154 C GLU A 10 -4.331 -3.531 1.553 1.00 0.00 C ATOM 155 O GLU A 10 -4.319 -4.720 1.898 1.00 0.00 O ATOM 156 CB GLU A 10 -3.346 -1.886 3.241 1.00 0.00 C ATOM 157 CG GLU A 10 -3.525 -2.796 4.442 1.00 0.00 C ATOM 158 CD GLU A 10 -3.513 -2.020 5.737 1.00 0.00 C ATOM 159 OE1 GLU A 10 -4.537 -1.385 6.085 1.00 0.00 O ATOM 160 OE2 GLU A 10 -2.476 -2.017 6.431 1.00 0.00 O ATOM 0 H GLU A 10 -3.151 -0.608 1.199 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.269 -3.212 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.480 -1.248 3.420 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.215 -1.232 3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.466 -3.338 4.351 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.729 -3.540 4.456 1.00 0.00 H new ATOM 167 N LYS A 11 -5.304 -2.996 0.866 1.00 0.00 N ATOM 168 CA LYS A 11 -6.468 -3.742 0.444 1.00 0.00 C ATOM 169 C LYS A 11 -6.117 -4.619 -0.764 1.00 0.00 C ATOM 170 O LYS A 11 -6.465 -5.809 -0.811 1.00 0.00 O ATOM 171 CB LYS A 11 -7.558 -2.753 0.054 1.00 0.00 C ATOM 172 CG LYS A 11 -8.873 -3.371 -0.397 1.00 0.00 C ATOM 173 CD LYS A 11 -9.818 -2.310 -0.934 1.00 0.00 C ATOM 174 CE LYS A 11 -9.228 -1.642 -2.166 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.073 -0.578 -2.703 1.00 0.00 N ATOM 0 H LYS A 11 -5.315 -2.018 0.578 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.812 -4.383 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.756 -2.103 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.180 -2.120 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.682 -4.117 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.341 -3.890 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.778 -2.763 -1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.009 -1.562 -0.164 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.251 -1.230 -1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.068 -2.395 -2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.537 -0.030 -3.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.911 -0.995 -3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.373 0.050 -1.930 1.00 0.00 H new ATOM 189 N LYS A 12 -5.426 -4.018 -1.724 1.00 0.00 N ATOM 190 CA LYS A 12 -5.057 -4.676 -2.978 1.00 0.00 C ATOM 191 C LYS A 12 -4.037 -5.781 -2.755 1.00 0.00 C ATOM 192 O LYS A 12 -4.228 -6.925 -3.193 1.00 0.00 O ATOM 193 CB LYS A 12 -4.493 -3.638 -3.967 1.00 0.00 C ATOM 194 CG LYS A 12 -4.169 -4.179 -5.365 1.00 0.00 C ATOM 195 CD LYS A 12 -3.677 -3.062 -6.285 1.00 0.00 C ATOM 196 CE LYS A 12 -3.409 -3.545 -7.711 1.00 0.00 C ATOM 197 NZ LYS A 12 -2.290 -4.516 -7.792 1.00 0.00 N ATOM 0 H LYS A 12 -5.102 -3.053 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.957 -5.131 -3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.213 -2.826 -4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.586 -3.209 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.408 -4.955 -5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.057 -4.643 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.419 -2.264 -6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.763 -2.634 -5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.313 -4.006 -8.109 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.185 -2.686 -8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.088 -4.730 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.443 -4.108 -7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.554 -5.392 -7.296 1.00 0.00 H new ATOM 211 N TYR A 13 -2.979 -5.451 -2.071 1.00 0.00 N ATOM 212 CA TYR A 13 -1.885 -6.363 -1.867 1.00 0.00 C ATOM 213 C TYR A 13 -2.005 -7.065 -0.542 1.00 0.00 C ATOM 214 O TYR A 13 -1.940 -6.432 0.514 1.00 0.00 O ATOM 215 CB TYR A 13 -0.555 -5.617 -1.948 1.00 0.00 C ATOM 216 CG TYR A 13 -0.322 -4.938 -3.279 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.554 -3.581 -3.441 1.00 0.00 C ATOM 218 CD2 TYR A 13 0.116 -5.661 -4.374 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.359 -2.969 -4.659 1.00 0.00 C ATOM 220 CE2 TYR A 13 0.319 -5.056 -5.588 1.00 0.00 C ATOM 221 CZ TYR A 13 0.082 -3.715 -5.726 1.00 0.00 C ATOM 222 OH TYR A 13 0.259 -3.128 -6.942 1.00 0.00 O ATOM 0 H TYR A 13 -2.848 -4.538 -1.636 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.920 -7.116 -2.655 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.519 -4.868 -1.156 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.258 -6.319 -1.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.893 -2.995 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.301 -6.720 -4.271 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.551 -1.913 -4.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.664 -5.635 -6.432 1.00 0.00 H new ATOM 0 HH TYR A 13 0.575 -3.796 -7.585 1.00 0.00 H new ATOM 232 N THR A 14 -2.188 -8.360 -0.588 1.00 0.00 N ATOM 233 CA THR A 14 -2.288 -9.141 0.618 1.00 0.00 C ATOM 234 C THR A 14 -0.865 -9.486 1.125 1.00 0.00 C ATOM 235 O THR A 14 -0.650 -9.782 2.312 1.00 0.00 O ATOM 236 CB THR A 14 -3.115 -10.424 0.358 1.00 0.00 C ATOM 237 OG1 THR A 14 -4.348 -10.068 -0.317 1.00 0.00 O ATOM 238 CG2 THR A 14 -3.466 -11.124 1.670 1.00 0.00 C ATOM 0 H THR A 14 -2.271 -8.897 -1.451 1.00 0.00 H new ATOM 0 HA THR A 14 -2.802 -8.564 1.387 1.00 0.00 H new ATOM 0 HB THR A 14 -2.518 -11.098 -0.256 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.874 -10.877 -0.485 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.047 -12.022 1.459 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.550 -11.399 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.052 -10.451 2.296 1.00 0.00 H new ATOM 246 N ASP A 15 0.100 -9.428 0.221 1.00 0.00 N ATOM 247 CA ASP A 15 1.501 -9.658 0.561 1.00 0.00 C ATOM 248 C ASP A 15 2.062 -8.455 1.322 1.00 0.00 C ATOM 249 O ASP A 15 1.999 -7.321 0.829 1.00 0.00 O ATOM 250 CB ASP A 15 2.334 -9.917 -0.701 1.00 0.00 C ATOM 251 CG ASP A 15 3.820 -10.058 -0.424 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.299 -11.179 -0.157 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.533 -9.070 -0.502 1.00 0.00 O ATOM 0 H ASP A 15 -0.061 -9.222 -0.765 1.00 0.00 H new ATOM 0 HA ASP A 15 1.558 -10.541 1.197 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.974 -10.825 -1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.179 -9.099 -1.404 1.00 0.00 H new ATOM 258 N PRO A 16 2.577 -8.681 2.548 1.00 0.00 N ATOM 259 CA PRO A 16 3.158 -7.625 3.375 1.00 0.00 C ATOM 260 C PRO A 16 4.249 -6.813 2.653 1.00 0.00 C ATOM 261 O PRO A 16 4.308 -5.586 2.789 1.00 0.00 O ATOM 262 CB PRO A 16 3.761 -8.349 4.581 1.00 0.00 C ATOM 263 CG PRO A 16 3.186 -9.731 4.584 1.00 0.00 C ATOM 264 CD PRO A 16 2.571 -9.986 3.231 1.00 0.00 C ATOM 0 HA PRO A 16 2.391 -6.898 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.848 -8.382 4.509 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.519 -7.827 5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.963 -10.466 4.793 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.435 -9.829 5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.144 -10.725 2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.557 -10.375 3.327 1.00 0.00 H new ATOM 272 N LYS A 17 5.082 -7.475 1.874 1.00 0.00 N ATOM 273 CA LYS A 17 6.158 -6.789 1.170 1.00 0.00 C ATOM 274 C LYS A 17 5.621 -5.930 0.035 1.00 0.00 C ATOM 275 O LYS A 17 6.118 -4.830 -0.198 1.00 0.00 O ATOM 276 CB LYS A 17 7.260 -7.759 0.713 1.00 0.00 C ATOM 277 CG LYS A 17 8.029 -8.396 1.868 1.00 0.00 C ATOM 278 CD LYS A 17 8.703 -7.330 2.707 1.00 0.00 C ATOM 279 CE LYS A 17 9.420 -7.894 3.917 1.00 0.00 C ATOM 280 NZ LYS A 17 9.985 -6.801 4.741 1.00 0.00 N ATOM 0 H LYS A 17 5.039 -8.481 1.710 1.00 0.00 H new ATOM 0 HA LYS A 17 6.632 -6.110 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.811 -8.547 0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.961 -7.224 0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.348 -8.979 2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.776 -9.087 1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.418 -6.787 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.955 -6.609 3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.727 -8.487 4.514 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.217 -8.564 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.323 -7.187 5.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.779 -6.360 4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.250 -6.087 4.922 1.00 0.00 H new ATOM 294 N LYS A 18 4.595 -6.418 -0.639 1.00 0.00 N ATOM 295 CA LYS A 18 3.888 -5.648 -1.658 1.00 0.00 C ATOM 296 C LYS A 18 3.204 -4.449 -1.026 1.00 0.00 C ATOM 297 O LYS A 18 3.134 -3.370 -1.626 1.00 0.00 O ATOM 298 CB LYS A 18 2.851 -6.502 -2.380 1.00 0.00 C ATOM 299 CG LYS A 18 3.408 -7.515 -3.355 1.00 0.00 C ATOM 300 CD LYS A 18 4.068 -6.829 -4.534 1.00 0.00 C ATOM 301 CE LYS A 18 4.617 -7.826 -5.534 1.00 0.00 C ATOM 302 NZ LYS A 18 3.571 -8.694 -6.126 1.00 0.00 N ATOM 0 H LYS A 18 4.225 -7.358 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 18 4.624 -5.309 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.257 -7.030 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.172 -5.841 -2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.133 -8.152 -2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.606 -8.163 -3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.345 -6.180 -5.028 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.876 -6.191 -4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.128 -7.287 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.363 -8.450 -5.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.975 -9.234 -6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.217 -9.353 -5.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.787 -8.105 -6.472 1.00 0.00 H new ATOM 316 N ARG A 19 2.699 -4.639 0.188 1.00 0.00 N ATOM 317 CA ARG A 19 2.083 -3.561 0.936 1.00 0.00 C ATOM 318 C ARG A 19 3.129 -2.472 1.192 1.00 0.00 C ATOM 319 O ARG A 19 2.881 -1.298 0.914 1.00 0.00 O ATOM 320 CB ARG A 19 1.465 -4.068 2.258 1.00 0.00 C ATOM 321 CG ARG A 19 0.668 -3.005 3.014 1.00 0.00 C ATOM 322 CD ARG A 19 0.046 -3.543 4.307 1.00 0.00 C ATOM 323 NE ARG A 19 1.047 -3.946 5.308 1.00 0.00 N ATOM 324 CZ ARG A 19 0.858 -3.923 6.643 1.00 0.00 C ATOM 325 NH1 ARG A 19 -0.282 -3.472 7.160 1.00 0.00 N ATOM 326 NH2 ARG A 19 1.824 -4.330 7.459 1.00 0.00 N ATOM 0 H ARG A 19 2.707 -5.536 0.673 1.00 0.00 H new ATOM 0 HA ARG A 19 1.264 -3.144 0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.812 -4.913 2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.262 -4.438 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.322 -2.166 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.121 -2.620 2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.601 -2.778 4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.586 -4.399 4.070 1.00 0.00 H new ATOM 0 HE ARG A 19 1.953 -4.267 4.966 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.024 -3.139 6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.414 -3.459 8.171 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.710 -4.660 7.076 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.680 -4.312 8.469 1.00 0.00 H new ATOM 340 N GLU A 20 4.319 -2.892 1.655 1.00 0.00 N ATOM 341 CA GLU A 20 5.442 -1.976 1.892 1.00 0.00 C ATOM 342 C GLU A 20 5.848 -1.283 0.595 1.00 0.00 C ATOM 343 O GLU A 20 6.081 -0.074 0.570 1.00 0.00 O ATOM 344 CB GLU A 20 6.670 -2.714 2.458 1.00 0.00 C ATOM 345 CG GLU A 20 6.501 -3.300 3.847 1.00 0.00 C ATOM 346 CD GLU A 20 7.774 -3.940 4.364 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.789 -5.147 4.640 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.795 -3.248 4.471 1.00 0.00 O ATOM 0 H GLU A 20 4.526 -3.867 1.873 1.00 0.00 H new ATOM 0 HA GLU A 20 5.104 -1.241 2.622 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.935 -3.520 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.511 -2.021 2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.188 -2.514 4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.705 -4.044 3.830 1.00 0.00 H new ATOM 355 N GLU A 21 5.906 -2.068 -0.474 1.00 0.00 N ATOM 356 CA GLU A 21 6.284 -1.626 -1.787 1.00 0.00 C ATOM 357 C GLU A 21 5.355 -0.526 -2.287 1.00 0.00 C ATOM 358 O GLU A 21 5.809 0.536 -2.712 1.00 0.00 O ATOM 359 CB GLU A 21 6.235 -2.811 -2.741 1.00 0.00 C ATOM 360 CG GLU A 21 6.733 -2.497 -4.112 1.00 0.00 C ATOM 361 CD GLU A 21 6.690 -3.677 -5.038 1.00 0.00 C ATOM 362 OE1 GLU A 21 5.753 -3.793 -5.831 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.631 -4.505 -5.009 1.00 0.00 O ATOM 0 H GLU A 21 5.681 -3.062 -0.436 1.00 0.00 H new ATOM 0 HA GLU A 21 7.294 -1.219 -1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.829 -3.625 -2.326 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.208 -3.169 -2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.134 -1.690 -4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.758 -2.132 -4.045 1.00 0.00 H new ATOM 370 N CYS A 22 4.067 -0.775 -2.222 1.00 0.00 N ATOM 371 CA CYS A 22 3.087 0.184 -2.689 1.00 0.00 C ATOM 372 C CYS A 22 3.109 1.420 -1.782 1.00 0.00 C ATOM 373 O CYS A 22 3.025 2.556 -2.250 1.00 0.00 O ATOM 374 CB CYS A 22 1.693 -0.454 -2.723 1.00 0.00 C ATOM 375 SG CYS A 22 0.397 0.524 -3.585 1.00 0.00 S ATOM 0 H CYS A 22 3.670 -1.637 -1.849 1.00 0.00 H new ATOM 0 HA CYS A 22 3.335 0.494 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.770 -1.428 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.368 -0.631 -1.698 1.00 0.00 H new ATOM 380 N LYS A 23 3.319 1.181 -0.486 1.00 0.00 N ATOM 381 CA LYS A 23 3.402 2.231 0.532 1.00 0.00 C ATOM 382 C LYS A 23 4.603 3.172 0.288 1.00 0.00 C ATOM 383 O LYS A 23 4.621 4.311 0.765 1.00 0.00 O ATOM 384 CB LYS A 23 3.470 1.579 1.924 1.00 0.00 C ATOM 385 CG LYS A 23 3.674 2.530 3.080 1.00 0.00 C ATOM 386 CD LYS A 23 3.711 1.791 4.398 1.00 0.00 C ATOM 387 CE LYS A 23 4.113 2.709 5.539 1.00 0.00 C ATOM 388 NZ LYS A 23 5.463 3.288 5.340 1.00 0.00 N ATOM 0 H LYS A 23 3.438 0.241 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 23 2.508 2.852 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.547 1.024 2.091 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.283 0.853 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.605 3.079 2.942 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.870 3.265 3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.730 1.361 4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.415 0.961 4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.384 3.514 5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.092 2.152 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.830 3.633 6.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.101 2.559 4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.406 4.079 4.667 1.00 0.00 H new ATOM 402 N ARG A 24 5.586 2.701 -0.489 1.00 0.00 N ATOM 403 CA ARG A 24 6.754 3.516 -0.840 1.00 0.00 C ATOM 404 C ARG A 24 6.336 4.669 -1.730 1.00 0.00 C ATOM 405 O ARG A 24 7.040 5.669 -1.848 1.00 0.00 O ATOM 406 CB ARG A 24 7.840 2.689 -1.546 1.00 0.00 C ATOM 407 CG ARG A 24 8.413 1.559 -0.712 1.00 0.00 C ATOM 408 CD ARG A 24 9.505 0.805 -1.449 1.00 0.00 C ATOM 409 NE ARG A 24 10.661 1.654 -1.721 1.00 0.00 N ATOM 410 CZ ARG A 24 11.896 1.235 -2.012 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.164 -0.067 -2.145 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.861 2.133 -2.165 1.00 0.00 N ATOM 0 H ARG A 24 5.595 1.761 -0.886 1.00 0.00 H new ATOM 0 HA ARG A 24 7.175 3.899 0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.423 2.272 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.652 3.354 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.815 1.962 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.615 0.868 -0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.817 -0.055 -0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.109 0.418 -2.388 1.00 0.00 H new ATOM 0 HE ARG A 24 10.512 2.662 -1.686 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.421 -0.756 -2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.111 -0.373 -2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.655 3.126 -2.060 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.809 1.830 -2.387 1.00 0.00 H new ATOM 426 N LYS A 25 5.204 4.515 -2.376 1.00 0.00 N ATOM 427 CA LYS A 25 4.661 5.557 -3.195 1.00 0.00 C ATOM 428 C LYS A 25 3.429 6.133 -2.506 1.00 0.00 C ATOM 429 O LYS A 25 3.188 7.344 -2.530 1.00 0.00 O ATOM 430 CB LYS A 25 4.313 5.019 -4.587 1.00 0.00 C ATOM 431 CG LYS A 25 3.839 6.082 -5.561 1.00 0.00 C ATOM 432 CD LYS A 25 3.573 5.502 -6.932 1.00 0.00 C ATOM 433 CE LYS A 25 3.176 6.587 -7.912 1.00 0.00 C ATOM 434 NZ LYS A 25 2.913 6.048 -9.259 1.00 0.00 N ATOM 0 H LYS A 25 4.641 3.665 -2.345 1.00 0.00 H new ATOM 0 HA LYS A 25 5.401 6.347 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.191 4.525 -5.004 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.537 4.260 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.930 6.547 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.591 6.868 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.464 4.989 -7.293 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.780 4.757 -6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.285 7.097 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.970 7.332 -7.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.645 6.824 -9.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.770 5.583 -9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.138 5.356 -9.211 1.00 0.00 H new ATOM 448 N ALA A 26 2.663 5.264 -1.881 1.00 0.00 N ATOM 449 CA ALA A 26 1.474 5.654 -1.170 1.00 0.00 C ATOM 450 C ALA A 26 1.803 6.196 0.215 1.00 0.00 C ATOM 451 O ALA A 26 1.831 5.454 1.229 1.00 0.00 O ATOM 452 CB ALA A 26 0.487 4.514 -1.084 1.00 0.00 C ATOM 0 H ALA A 26 2.853 4.262 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 26 1.007 6.459 -1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.400 4.841 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.203 4.202 -2.089 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.945 3.675 -0.560 1.00 0.00 H new