USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 Set 1.1: A 22 ASN : amide:sc= -0.0432 X(o=0.96,f=0.96) USER MOD Set 1.2: A 23 SER OG : rot 74:sc= 1 USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0291 (180deg=-0.249) USER MOD Single : A 7 HIS : no HD1:sc=-0.00704 X(o=-0.007,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= 1.23 (180deg=-0.135) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.211 (180deg=-0.761) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -10.182 3.066 2.123 1.00 0.00 N ATOM 37 CA LYS A 4 -10.904 1.803 2.188 1.00 0.00 C ATOM 38 C LYS A 4 -10.369 0.839 1.144 1.00 0.00 C ATOM 39 O LYS A 4 -10.529 -0.375 1.255 1.00 0.00 O ATOM 40 CB LYS A 4 -12.413 2.006 2.019 1.00 0.00 C ATOM 41 CG LYS A 4 -12.855 2.343 0.605 1.00 0.00 C ATOM 42 CD LYS A 4 -14.359 2.543 0.540 1.00 0.00 C ATOM 43 CE LYS A 4 -14.859 2.625 -0.894 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.690 1.338 -1.621 1.00 0.00 N ATOM 0 HA LYS A 4 -10.743 1.375 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.926 1.099 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.735 2.806 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.349 3.248 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.561 1.542 -0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.857 1.719 1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.627 3.457 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.912 2.905 -0.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.319 3.412 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.274 1.346 -2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.691 1.215 -1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.987 0.552 -1.008 1.00 0.00 H new ATOM 58 N PHE A 5 -9.702 1.396 0.147 1.00 0.00 N ATOM 59 CA PHE A 5 -9.025 0.608 -0.865 1.00 0.00 C ATOM 60 C PHE A 5 -7.659 0.198 -0.332 1.00 0.00 C ATOM 61 O PHE A 5 -6.972 -0.648 -0.903 1.00 0.00 O ATOM 62 CB PHE A 5 -8.887 1.440 -2.149 1.00 0.00 C ATOM 63 CG PHE A 5 -8.173 0.749 -3.285 1.00 0.00 C ATOM 64 CD1 PHE A 5 -8.813 -0.219 -4.041 1.00 0.00 C ATOM 65 CD2 PHE A 5 -6.861 1.077 -3.596 1.00 0.00 C ATOM 66 CE1 PHE A 5 -8.161 -0.843 -5.090 1.00 0.00 C ATOM 67 CE2 PHE A 5 -6.206 0.456 -4.643 1.00 0.00 C ATOM 68 CZ PHE A 5 -6.856 -0.508 -5.388 1.00 0.00 C ATOM 0 H PHE A 5 -9.616 2.404 0.018 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.598 -0.290 -1.098 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.883 1.726 -2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.354 2.361 -1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.832 -0.490 -3.809 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.346 1.826 -3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.673 -1.592 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.187 0.725 -4.878 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.344 -0.999 -6.202 1.00 0.00 H new ATOM 78 N LEU A 6 -7.302 0.774 0.811 1.00 0.00 N ATOM 79 CA LEU A 6 -5.966 0.613 1.366 1.00 0.00 C ATOM 80 C LEU A 6 -5.846 -0.699 2.139 1.00 0.00 C ATOM 81 O LEU A 6 -4.753 -1.101 2.530 1.00 0.00 O ATOM 82 CB LEU A 6 -5.626 1.810 2.266 1.00 0.00 C ATOM 83 CG LEU A 6 -4.176 1.884 2.749 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.217 1.977 1.573 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.989 3.071 3.681 1.00 0.00 C ATOM 0 H LEU A 6 -7.923 1.358 1.372 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.251 0.577 0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.856 2.727 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.280 1.783 3.138 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.952 0.969 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.193 2.028 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.331 1.097 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.439 2.872 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.953 3.111 4.016 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.234 3.992 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.646 2.963 4.544 1.00 0.00 H new ATOM 97 N HIS A 7 -6.967 -1.380 2.342 1.00 0.00 N ATOM 98 CA HIS A 7 -6.956 -2.657 3.047 1.00 0.00 C ATOM 99 C HIS A 7 -6.197 -3.703 2.240 1.00 0.00 C ATOM 100 O HIS A 7 -5.191 -4.242 2.697 1.00 0.00 O ATOM 101 CB HIS A 7 -8.379 -3.153 3.317 1.00 0.00 C ATOM 102 CG HIS A 7 -9.131 -2.346 4.326 1.00 0.00 C ATOM 103 ND1 HIS A 7 -10.441 -1.968 4.153 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.763 -1.875 5.538 1.00 0.00 C ATOM 105 CE1 HIS A 7 -10.847 -1.297 5.212 1.00 0.00 C ATOM 106 NE2 HIS A 7 -9.850 -1.226 6.073 1.00 0.00 N ATOM 0 H HIS A 7 -7.889 -1.073 2.032 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.455 -2.503 4.003 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.936 -3.151 2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.332 -4.187 3.658 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.794 -1.988 6.001 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.832 -0.876 5.352 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.881 -0.767 6.983 1.00 0.00 H new ATOM 115 N SER A 8 -6.667 -3.972 1.031 1.00 0.00 N ATOM 116 CA SER A 8 -6.047 -4.984 0.197 1.00 0.00 C ATOM 117 C SER A 8 -4.899 -4.406 -0.627 1.00 0.00 C ATOM 118 O SER A 8 -4.065 -5.150 -1.142 1.00 0.00 O ATOM 119 CB SER A 8 -7.086 -5.628 -0.708 1.00 0.00 C ATOM 120 OG SER A 8 -8.091 -6.278 0.056 1.00 0.00 O ATOM 0 H SER A 8 -7.471 -3.506 0.610 1.00 0.00 H new ATOM 0 HA SER A 8 -5.627 -5.748 0.852 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.541 -4.868 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.603 -6.348 -1.368 1.00 0.00 H new ATOM 0 HG SER A 8 -8.749 -6.683 -0.547 1.00 0.00 H new ATOM 126 N ALA A 9 -4.848 -3.082 -0.737 1.00 0.00 N ATOM 127 CA ALA A 9 -3.695 -2.423 -1.349 1.00 0.00 C ATOM 128 C ALA A 9 -2.478 -2.611 -0.456 1.00 0.00 C ATOM 129 O ALA A 9 -1.334 -2.476 -0.888 1.00 0.00 O ATOM 130 CB ALA A 9 -3.968 -0.945 -1.575 1.00 0.00 C ATOM 0 H ALA A 9 -5.581 -2.449 -0.415 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.504 -2.875 -2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.094 -0.479 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.827 -0.831 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.179 -0.464 -0.620 1.00 0.00 H new ATOM 136 N LYS A 10 -2.751 -2.942 0.797 1.00 0.00 N ATOM 137 CA LYS A 10 -1.713 -3.208 1.775 1.00 0.00 C ATOM 138 C LYS A 10 -1.546 -4.719 1.946 1.00 0.00 C ATOM 139 O LYS A 10 -0.765 -5.185 2.771 1.00 0.00 O ATOM 140 CB LYS A 10 -2.095 -2.549 3.104 1.00 0.00 C ATOM 141 CG LYS A 10 -1.037 -2.636 4.194 1.00 0.00 C ATOM 142 CD LYS A 10 -1.554 -2.045 5.494 1.00 0.00 C ATOM 143 CE LYS A 10 -2.825 -2.747 5.947 1.00 0.00 C ATOM 144 NZ LYS A 10 -3.493 -2.034 7.067 1.00 0.00 N ATOM 0 H LYS A 10 -3.699 -3.033 1.162 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.764 -2.793 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.319 -1.498 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.012 -3.011 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.753 -3.677 4.350 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.139 -2.104 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.790 -2.134 6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.750 -0.981 5.361 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.514 -2.825 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.585 -3.764 6.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.354 -2.549 7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.846 -1.982 7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.747 -1.072 6.764 1.00 0.00 H new ATOM 158 N LYS A 11 -2.286 -5.483 1.154 1.00 0.00 N ATOM 159 CA LYS A 11 -2.186 -6.930 1.195 1.00 0.00 C ATOM 160 C LYS A 11 -1.168 -7.403 0.167 1.00 0.00 C ATOM 161 O LYS A 11 -0.280 -8.196 0.474 1.00 0.00 O ATOM 162 CB LYS A 11 -3.550 -7.572 0.929 1.00 0.00 C ATOM 163 CG LYS A 11 -3.544 -9.084 1.068 1.00 0.00 C ATOM 164 CD LYS A 11 -4.923 -9.668 0.836 1.00 0.00 C ATOM 165 CE LYS A 11 -4.924 -11.176 1.011 1.00 0.00 C ATOM 166 NZ LYS A 11 -6.272 -11.760 0.799 1.00 0.00 N ATOM 0 H LYS A 11 -2.960 -5.123 0.478 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.856 -7.233 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.281 -7.154 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.877 -7.309 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.841 -9.513 0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.194 -9.358 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.631 -9.219 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.261 -9.417 -0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.221 -11.623 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.575 -11.425 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.228 -12.791 0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.938 -11.353 1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.596 -11.545 -0.166 1.00 0.00 H new ATOM 180 N PHE A 12 -1.296 -6.903 -1.054 1.00 0.00 N ATOM 181 CA PHE A 12 -0.369 -7.262 -2.118 1.00 0.00 C ATOM 182 C PHE A 12 0.611 -6.121 -2.370 1.00 0.00 C ATOM 183 O PHE A 12 1.820 -6.327 -2.458 1.00 0.00 O ATOM 184 CB PHE A 12 -1.133 -7.591 -3.407 1.00 0.00 C ATOM 185 CG PHE A 12 -0.277 -8.188 -4.495 1.00 0.00 C ATOM 186 CD1 PHE A 12 0.405 -7.375 -5.387 1.00 0.00 C ATOM 187 CD2 PHE A 12 -0.153 -9.562 -4.621 1.00 0.00 C ATOM 188 CE1 PHE A 12 1.191 -7.922 -6.384 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.632 -10.115 -5.616 1.00 0.00 C ATOM 190 CZ PHE A 12 1.307 -9.293 -6.497 1.00 0.00 C ATOM 0 H PHE A 12 -2.029 -6.251 -1.332 1.00 0.00 H new ATOM 0 HA PHE A 12 0.188 -8.146 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.939 -8.286 -3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.598 -6.680 -3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.321 -6.302 -5.302 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.676 -10.210 -3.933 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.714 -7.277 -7.074 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.717 -11.188 -5.704 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.924 -9.722 -7.273 1.00 0.00 H new ATOM 200 N GLY A 13 0.078 -4.908 -2.454 1.00 0.00 N ATOM 201 CA GLY A 13 0.893 -3.757 -2.792 1.00 0.00 C ATOM 202 C GLY A 13 1.759 -3.270 -1.643 1.00 0.00 C ATOM 203 O GLY A 13 2.504 -2.301 -1.798 1.00 0.00 O ATOM 0 H GLY A 13 -0.908 -4.701 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.533 -4.010 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.243 -2.944 -3.117 1.00 0.00 H new ATOM 207 N LYS A 14 1.679 -3.946 -0.499 1.00 0.00 N ATOM 208 CA LYS A 14 2.466 -3.566 0.674 1.00 0.00 C ATOM 209 C LYS A 14 3.963 -3.652 0.381 1.00 0.00 C ATOM 210 O LYS A 14 4.761 -2.907 0.953 1.00 0.00 O ATOM 211 CB LYS A 14 2.113 -4.443 1.881 1.00 0.00 C ATOM 212 CG LYS A 14 2.476 -5.913 1.730 1.00 0.00 C ATOM 213 CD LYS A 14 2.147 -6.688 2.999 1.00 0.00 C ATOM 214 CE LYS A 14 2.606 -8.137 2.929 1.00 0.00 C ATOM 215 NZ LYS A 14 1.941 -8.883 1.831 1.00 0.00 N ATOM 0 H LYS A 14 1.079 -4.758 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 14 2.220 -2.532 0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.620 -4.047 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.042 -4.365 2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.933 -6.341 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.539 -6.008 1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.620 -6.201 3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.071 -6.658 3.171 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.686 -8.168 2.785 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.397 -8.629 3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.811 -9.875 2.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.014 -8.455 1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.532 -8.842 0.976 1.00 0.00 H new ATOM 229 N ALA A 15 4.331 -4.556 -0.522 1.00 0.00 N ATOM 230 CA ALA A 15 5.721 -4.714 -0.924 1.00 0.00 C ATOM 231 C ALA A 15 6.166 -3.532 -1.775 1.00 0.00 C ATOM 232 O ALA A 15 7.328 -3.133 -1.750 1.00 0.00 O ATOM 233 CB ALA A 15 5.915 -6.024 -1.680 1.00 0.00 C ATOM 0 H ALA A 15 3.683 -5.190 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 15 6.339 -4.744 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.960 -6.124 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.636 -6.859 -1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.287 -6.026 -2.571 1.00 0.00 H new ATOM 239 N PHE A 16 5.221 -2.965 -2.512 1.00 0.00 N ATOM 240 CA PHE A 16 5.512 -1.853 -3.402 1.00 0.00 C ATOM 241 C PHE A 16 5.509 -0.537 -2.637 1.00 0.00 C ATOM 242 O PHE A 16 6.469 0.231 -2.713 1.00 0.00 O ATOM 243 CB PHE A 16 4.496 -1.802 -4.544 1.00 0.00 C ATOM 244 CG PHE A 16 4.481 -3.046 -5.388 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.467 -3.269 -6.338 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.484 -3.993 -5.230 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.457 -4.418 -7.109 1.00 0.00 C ATOM 248 CE2 PHE A 16 3.469 -5.139 -5.997 1.00 0.00 C ATOM 249 CZ PHE A 16 4.453 -5.351 -6.940 1.00 0.00 C ATOM 0 H PHE A 16 4.244 -3.259 -2.510 1.00 0.00 H new ATOM 0 HA PHE A 16 6.505 -2.005 -3.824 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.501 -1.642 -4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.717 -0.944 -5.179 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.250 -2.539 -6.477 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.708 -3.832 -4.497 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.233 -4.585 -7.842 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.687 -5.871 -5.859 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.438 -6.245 -7.545 1.00 0.00 H new ATOM 259 N VAL A 17 4.448 -0.293 -1.871 1.00 0.00 N ATOM 260 CA VAL A 17 4.318 0.965 -1.150 1.00 0.00 C ATOM 261 C VAL A 17 5.345 1.046 -0.034 1.00 0.00 C ATOM 262 O VAL A 17 5.753 2.136 0.374 1.00 0.00 O ATOM 263 CB VAL A 17 2.899 1.161 -0.568 1.00 0.00 C ATOM 264 CG1 VAL A 17 1.866 1.180 -1.683 1.00 0.00 C ATOM 265 CG2 VAL A 17 2.560 0.075 0.444 1.00 0.00 C ATOM 0 H VAL A 17 3.675 -0.944 -1.736 1.00 0.00 H new ATOM 0 HA VAL A 17 4.496 1.764 -1.870 1.00 0.00 H new ATOM 0 HB VAL A 17 2.881 2.121 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.873 1.319 -1.256 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.085 2.000 -2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.899 0.235 -2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.556 0.242 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.604 -0.900 -0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.277 0.105 1.264 1.00 0.00 H new ATOM 275 N GLY A 18 5.787 -0.119 0.428 1.00 0.00 N ATOM 276 CA GLY A 18 6.804 -0.182 1.451 1.00 0.00 C ATOM 277 C GLY A 18 8.142 0.323 0.955 1.00 0.00 C ATOM 278 O GLY A 18 9.032 0.623 1.749 1.00 0.00 O ATOM 0 H GLY A 18 5.452 -1.027 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.490 0.410 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.910 -1.211 1.794 1.00 0.00 H new ATOM 282 N GLU A 19 8.284 0.422 -0.360 1.00 0.00 N ATOM 283 CA GLU A 19 9.504 0.944 -0.953 1.00 0.00 C ATOM 284 C GLU A 19 9.288 2.375 -1.422 1.00 0.00 C ATOM 285 O GLU A 19 10.196 3.206 -1.353 1.00 0.00 O ATOM 286 CB GLU A 19 9.967 0.077 -2.123 1.00 0.00 C ATOM 287 CG GLU A 19 11.310 0.513 -2.692 1.00 0.00 C ATOM 288 CD GLU A 19 11.673 -0.211 -3.967 1.00 0.00 C ATOM 289 OE1 GLU A 19 12.002 -1.412 -3.900 1.00 0.00 O ATOM 290 OE2 GLU A 19 11.639 0.423 -5.044 1.00 0.00 O ATOM 0 H GLU A 19 7.569 0.148 -1.034 1.00 0.00 H new ATOM 0 HA GLU A 19 10.282 0.928 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.037 -0.960 -1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.216 0.111 -2.912 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.286 1.586 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.087 0.339 -1.948 1.00 0.00 H new ATOM 297 N ILE A 20 8.080 2.658 -1.896 1.00 0.00 N ATOM 298 CA ILE A 20 7.730 3.994 -2.359 1.00 0.00 C ATOM 299 C ILE A 20 7.874 5.013 -1.231 1.00 0.00 C ATOM 300 O ILE A 20 8.447 6.081 -1.425 1.00 0.00 O ATOM 301 CB ILE A 20 6.290 4.046 -2.922 1.00 0.00 C ATOM 302 CG1 ILE A 20 6.139 3.052 -4.079 1.00 0.00 C ATOM 303 CG2 ILE A 20 5.950 5.457 -3.389 1.00 0.00 C ATOM 304 CD1 ILE A 20 4.732 2.963 -4.632 1.00 0.00 C ATOM 0 H ILE A 20 7.325 1.977 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 20 8.422 4.245 -3.163 1.00 0.00 H new ATOM 0 HB ILE A 20 5.596 3.769 -2.128 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.817 3.339 -4.883 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.448 2.064 -3.739 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.933 5.475 -3.782 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.026 6.147 -2.548 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.647 5.759 -4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.706 2.240 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.050 2.645 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.425 3.940 -5.005 1.00 0.00 H new ATOM 316 N MET A 21 7.385 4.667 -0.043 1.00 0.00 N ATOM 317 CA MET A 21 7.494 5.562 1.107 1.00 0.00 C ATOM 318 C MET A 21 8.852 5.395 1.791 1.00 0.00 C ATOM 319 O MET A 21 9.094 5.938 2.868 1.00 0.00 O ATOM 320 CB MET A 21 6.356 5.319 2.108 1.00 0.00 C ATOM 321 CG MET A 21 6.431 3.979 2.821 1.00 0.00 C ATOM 322 SD MET A 21 5.060 3.723 3.964 1.00 0.00 S ATOM 323 CE MET A 21 5.282 5.112 5.075 1.00 0.00 C ATOM 0 H MET A 21 6.914 3.783 0.148 1.00 0.00 H new ATOM 0 HA MET A 21 7.410 6.586 0.743 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.365 6.115 2.852 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.404 5.386 1.582 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.437 3.178 2.082 1.00 0.00 H new ATOM 0 HG3 MET A 21 7.372 3.915 3.368 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.764 4.914 6.013 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.345 5.255 5.270 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.873 6.013 4.618 1.00 0.00 H new ATOM 333 N ASN A 22 9.731 4.635 1.154 1.00 0.00 N ATOM 334 CA ASN A 22 11.087 4.437 1.646 1.00 0.00 C ATOM 335 C ASN A 22 12.076 5.220 0.788 1.00 0.00 C ATOM 336 O ASN A 22 13.160 5.585 1.240 1.00 0.00 O ATOM 337 CB ASN A 22 11.438 2.944 1.637 1.00 0.00 C ATOM 338 CG ASN A 22 12.903 2.673 1.928 1.00 0.00 C ATOM 339 OD1 ASN A 22 13.310 2.569 3.085 1.00 0.00 O ATOM 340 ND2 ASN A 22 13.702 2.535 0.879 1.00 0.00 N ATOM 0 H ASN A 22 9.526 4.140 0.286 1.00 0.00 H new ATOM 0 HA ASN A 22 11.148 4.804 2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.826 2.429 2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.183 2.523 0.664 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.693 2.335 1.015 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.326 2.629 -0.064 1.00 0.00 H new ATOM 347 N SER A 23 11.677 5.505 -0.442 1.00 0.00 N ATOM 348 CA SER A 23 12.552 6.166 -1.396 1.00 0.00 C ATOM 349 C SER A 23 12.119 7.616 -1.604 1.00 0.00 C ATOM 350 O SER A 23 11.204 7.859 -2.420 1.00 0.00 O ATOM 351 CB SER A 23 12.534 5.402 -2.720 1.00 0.00 C ATOM 352 OG SER A 23 12.649 4.003 -2.497 1.00 0.00 O ATOM 353 OXT SER A 23 12.687 8.509 -0.936 1.00 0.00 O ATOM 0 H SER A 23 10.748 5.287 -0.804 1.00 0.00 H new ATOM 0 HA SER A 23 13.569 6.172 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.609 5.615 -3.255 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.354 5.743 -3.353 1.00 0.00 H new ATOM 0 HG SER A 23 11.804 3.658 -2.140 1.00 0.00 H new