USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 151 hydrogens (2 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= -0.549 (180deg=-0.549) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 87:sc= 0.172 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 78:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.737 2.605 2.557 1.00 0.00 N ATOM 2 CA MET A 1 -14.553 1.249 3.152 1.00 0.00 C ATOM 3 C MET A 1 -13.398 0.512 2.464 1.00 0.00 C ATOM 4 O MET A 1 -12.876 -0.458 2.979 1.00 0.00 O ATOM 5 CB MET A 1 -15.885 0.523 2.918 1.00 0.00 C ATOM 6 CG MET A 1 -16.105 0.286 1.418 1.00 0.00 C ATOM 7 SD MET A 1 -17.648 1.075 0.892 1.00 0.00 S ATOM 8 CE MET A 1 -16.982 1.934 -0.555 1.00 0.00 C ATOM 0 H1 MET A 1 -15.523 3.090 3.035 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.865 3.158 2.677 1.00 0.00 H new ATOM 0 H3 MET A 1 -14.952 2.513 1.544 1.00 0.00 H new ATOM 0 HA MET A 1 -14.301 1.297 4.211 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.886 -0.430 3.448 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.706 1.114 3.324 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.267 0.690 0.850 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.144 -0.784 1.211 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.778 2.496 -1.043 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.194 2.619 -0.241 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.572 1.205 -1.254 1.00 0.00 H new ATOM 20 N ALA A 2 -12.994 0.963 1.305 1.00 0.00 N ATOM 21 CA ALA A 2 -11.872 0.288 0.589 1.00 0.00 C ATOM 22 C ALA A 2 -10.545 0.572 1.299 1.00 0.00 C ATOM 23 O ALA A 2 -10.321 1.657 1.800 1.00 0.00 O ATOM 24 CB ALA A 2 -11.871 0.896 -0.814 1.00 0.00 C ATOM 0 H ALA A 2 -13.393 1.769 0.824 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.993 -0.795 0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.071 0.449 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.829 0.701 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.712 1.972 -0.744 1.00 0.00 H new ATOM 30 N THR A 3 -9.667 -0.393 1.346 1.00 0.00 N ATOM 31 CA THR A 3 -8.356 -0.179 2.024 1.00 0.00 C ATOM 32 C THR A 3 -7.206 -0.517 1.074 1.00 0.00 C ATOM 33 O THR A 3 -6.258 -1.184 1.443 1.00 0.00 O ATOM 34 CB THR A 3 -8.366 -1.132 3.220 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.685 -2.444 2.776 1.00 0.00 O ATOM 36 CG2 THR A 3 -9.410 -0.667 4.237 1.00 0.00 C ATOM 0 H THR A 3 -9.801 -1.321 0.944 1.00 0.00 H new ATOM 0 HA THR A 3 -8.216 0.857 2.332 1.00 0.00 H new ATOM 0 HB THR A 3 -7.382 -1.136 3.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.690 -3.056 3.541 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.416 -1.347 5.089 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.164 0.339 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.395 -0.661 3.770 1.00 0.00 H new ATOM 44 N LEU A 4 -7.283 -0.063 -0.147 1.00 0.00 N ATOM 45 CA LEU A 4 -6.198 -0.354 -1.122 1.00 0.00 C ATOM 46 C LEU A 4 -4.983 0.525 -0.833 1.00 0.00 C ATOM 47 O LEU A 4 -3.882 0.036 -0.688 1.00 0.00 O ATOM 48 CB LEU A 4 -6.790 -0.029 -2.495 1.00 0.00 C ATOM 49 CG LEU A 4 -7.817 -1.097 -2.877 1.00 0.00 C ATOM 50 CD1 LEU A 4 -8.966 -0.450 -3.652 1.00 0.00 C ATOM 51 CD2 LEU A 4 -7.148 -2.157 -3.754 1.00 0.00 C ATOM 0 H LEU A 4 -8.053 0.498 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.860 -1.389 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.262 0.953 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.998 0.013 -3.243 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.206 -1.564 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.697 -1.212 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.445 0.306 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.577 0.018 -4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.879 -2.918 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.758 -1.688 -4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.329 -2.621 -3.204 1.00 0.00 H new ATOM 63 N GLU A 5 -5.166 1.817 -0.733 1.00 0.00 N ATOM 64 CA GLU A 5 -4.005 2.706 -0.437 1.00 0.00 C ATOM 65 C GLU A 5 -3.353 2.262 0.866 1.00 0.00 C ATOM 66 O GLU A 5 -2.144 2.236 0.990 1.00 0.00 O ATOM 67 CB GLU A 5 -4.586 4.115 -0.311 1.00 0.00 C ATOM 68 CG GLU A 5 -4.287 4.907 -1.585 1.00 0.00 C ATOM 69 CD GLU A 5 -5.117 6.191 -1.595 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.316 6.753 -0.532 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.541 6.591 -2.668 1.00 0.00 O ATOM 0 H GLU A 5 -6.063 2.291 -0.843 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.240 2.670 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.662 4.063 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.156 4.621 0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.225 5.148 -1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.519 4.305 -2.463 1.00 0.00 H new ATOM 78 N LYS A 6 -4.144 1.872 1.827 1.00 0.00 N ATOM 79 CA LYS A 6 -3.563 1.385 3.102 1.00 0.00 C ATOM 80 C LYS A 6 -2.731 0.131 2.815 1.00 0.00 C ATOM 81 O LYS A 6 -1.950 -0.312 3.635 1.00 0.00 O ATOM 82 CB LYS A 6 -4.763 1.050 3.991 1.00 0.00 C ATOM 83 CG LYS A 6 -4.482 1.509 5.423 1.00 0.00 C ATOM 84 CD LYS A 6 -5.409 0.769 6.389 1.00 0.00 C ATOM 85 CE LYS A 6 -6.653 1.620 6.655 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.336 2.388 7.892 1.00 0.00 N ATOM 0 H LYS A 6 -5.163 1.871 1.782 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.911 2.115 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.659 1.540 3.610 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.954 -0.023 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.441 1.314 5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.635 2.585 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.697 -0.194 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.888 0.564 7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.861 2.287 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.536 0.996 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.143 2.996 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.149 1.727 8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.495 2.978 7.729 1.00 0.00 H new ATOM 100 N LEU A 7 -2.895 -0.442 1.644 1.00 0.00 N ATOM 101 CA LEU A 7 -2.128 -1.651 1.285 1.00 0.00 C ATOM 102 C LEU A 7 -1.061 -1.284 0.243 1.00 0.00 C ATOM 103 O LEU A 7 0.011 -1.848 0.217 1.00 0.00 O ATOM 104 CB LEU A 7 -3.190 -2.624 0.730 1.00 0.00 C ATOM 105 CG LEU A 7 -3.051 -2.799 -0.788 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.906 -3.767 -1.097 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.358 -3.359 -1.355 1.00 0.00 C ATOM 0 H LEU A 7 -3.537 -0.111 0.924 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.589 -2.100 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.090 -3.592 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.186 -2.250 0.965 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.836 -1.833 -1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.812 -3.887 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.975 -3.369 -0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.115 -4.735 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.262 -3.484 -2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.570 -4.324 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.173 -2.668 -1.141 1.00 0.00 H new ATOM 119 N MET A 8 -1.359 -0.339 -0.614 1.00 0.00 N ATOM 120 CA MET A 8 -0.380 0.073 -1.662 1.00 0.00 C ATOM 121 C MET A 8 0.831 0.751 -1.024 1.00 0.00 C ATOM 122 O MET A 8 1.955 0.538 -1.434 1.00 0.00 O ATOM 123 CB MET A 8 -1.140 1.057 -2.552 1.00 0.00 C ATOM 124 CG MET A 8 -0.277 1.422 -3.762 1.00 0.00 C ATOM 125 SD MET A 8 -0.657 0.305 -5.135 1.00 0.00 S ATOM 126 CE MET A 8 -1.769 1.416 -6.032 1.00 0.00 C ATOM 0 H MET A 8 -2.245 0.167 -0.631 1.00 0.00 H new ATOM 0 HA MET A 8 -0.002 -0.779 -2.227 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.080 0.614 -2.882 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.392 1.955 -1.987 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.464 2.455 -4.057 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.779 1.351 -3.503 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.130 0.920 -6.933 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.616 1.674 -5.396 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.232 2.324 -6.308 1.00 0.00 H new ATOM 136 N LYS A 9 0.613 1.565 -0.025 1.00 0.00 N ATOM 137 CA LYS A 9 1.761 2.255 0.643 1.00 0.00 C ATOM 138 C LYS A 9 2.851 1.235 0.998 1.00 0.00 C ATOM 139 O LYS A 9 4.020 1.558 1.074 1.00 0.00 O ATOM 140 CB LYS A 9 1.172 2.877 1.913 1.00 0.00 C ATOM 141 CG LYS A 9 1.359 4.396 1.876 1.00 0.00 C ATOM 142 CD LYS A 9 0.528 4.986 0.734 1.00 0.00 C ATOM 143 CE LYS A 9 1.260 6.193 0.141 1.00 0.00 C ATOM 144 NZ LYS A 9 0.453 6.583 -1.049 1.00 0.00 N ATOM 0 H LYS A 9 -0.307 1.783 0.358 1.00 0.00 H new ATOM 0 HA LYS A 9 2.222 3.007 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.113 2.633 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.661 2.462 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.053 4.834 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.412 4.640 1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.363 4.233 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.453 5.287 1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.323 7.009 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.281 5.937 -0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.891 7.405 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.416 5.788 -1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.512 6.828 -0.749 1.00 0.00 H new ATOM 158 N ALA A 10 2.469 0.003 1.209 1.00 0.00 N ATOM 159 CA ALA A 10 3.461 -1.052 1.555 1.00 0.00 C ATOM 160 C ALA A 10 4.165 -1.563 0.297 1.00 0.00 C ATOM 161 O ALA A 10 5.206 -2.186 0.365 1.00 0.00 O ATOM 162 CB ALA A 10 2.634 -2.177 2.168 1.00 0.00 C ATOM 0 H ALA A 10 1.502 -0.318 1.155 1.00 0.00 H new ATOM 0 HA ALA A 10 4.232 -0.678 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.291 -2.999 2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.114 -1.806 3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.905 -2.531 1.439 1.00 0.00 H new ATOM 168 N PHE A 11 3.597 -1.321 -0.847 1.00 0.00 N ATOM 169 CA PHE A 11 4.218 -1.803 -2.105 1.00 0.00 C ATOM 170 C PHE A 11 5.098 -0.702 -2.698 1.00 0.00 C ATOM 171 O PHE A 11 5.688 -0.861 -3.748 1.00 0.00 O ATOM 172 CB PHE A 11 3.035 -2.113 -3.027 1.00 0.00 C ATOM 173 CG PHE A 11 2.242 -3.291 -2.491 1.00 0.00 C ATOM 174 CD1 PHE A 11 1.742 -3.274 -1.180 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.996 -4.398 -3.311 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.005 -4.356 -0.692 1.00 0.00 C ATOM 177 CE2 PHE A 11 1.256 -5.482 -2.821 1.00 0.00 C ATOM 178 CZ PHE A 11 0.760 -5.461 -1.512 1.00 0.00 C ATOM 0 H PHE A 11 2.724 -0.807 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 11 4.855 -2.675 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.390 -1.238 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.397 -2.336 -4.031 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.928 -2.420 -0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.377 -4.417 -4.322 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.625 -4.339 0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.068 -6.336 -3.455 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.189 -6.297 -1.136 1.00 0.00 H new ATOM 188 N GLU A 12 5.185 0.415 -2.027 1.00 0.00 N ATOM 189 CA GLU A 12 6.021 1.537 -2.543 1.00 0.00 C ATOM 190 C GLU A 12 6.813 2.183 -1.402 1.00 0.00 C ATOM 191 O GLU A 12 7.958 2.559 -1.564 1.00 0.00 O ATOM 192 CB GLU A 12 5.016 2.534 -3.120 1.00 0.00 C ATOM 193 CG GLU A 12 5.233 2.672 -4.629 1.00 0.00 C ATOM 194 CD GLU A 12 3.885 2.873 -5.324 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.278 3.910 -5.110 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.482 1.987 -6.060 1.00 0.00 O ATOM 0 H GLU A 12 4.712 0.599 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 12 6.748 1.203 -3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.999 2.197 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.133 3.504 -2.636 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.890 3.516 -4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.726 1.781 -5.019 1.00 0.00 H new ATOM 203 N SER A 13 6.205 2.327 -0.255 1.00 0.00 N ATOM 204 CA SER A 13 6.909 2.965 0.892 1.00 0.00 C ATOM 205 C SER A 13 7.620 1.920 1.757 1.00 0.00 C ATOM 206 O SER A 13 8.529 2.236 2.501 1.00 0.00 O ATOM 207 CB SER A 13 5.813 3.667 1.691 1.00 0.00 C ATOM 208 OG SER A 13 4.904 4.292 0.795 1.00 0.00 O ATOM 0 H SER A 13 5.248 2.029 -0.064 1.00 0.00 H new ATOM 0 HA SER A 13 7.681 3.657 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.286 2.947 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.252 4.409 2.358 1.00 0.00 H new ATOM 0 HG SER A 13 4.209 3.652 0.534 1.00 0.00 H new ATOM 214 N LEU A 14 7.211 0.686 1.674 1.00 0.00 N ATOM 215 CA LEU A 14 7.862 -0.374 2.501 1.00 0.00 C ATOM 216 C LEU A 14 9.332 -0.558 2.101 1.00 0.00 C ATOM 217 O LEU A 14 10.089 -1.212 2.792 1.00 0.00 O ATOM 218 CB LEU A 14 7.070 -1.648 2.211 1.00 0.00 C ATOM 219 CG LEU A 14 7.487 -2.745 3.192 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.053 -2.360 4.607 1.00 0.00 C ATOM 221 CD2 LEU A 14 6.817 -4.063 2.795 1.00 0.00 C ATOM 0 H LEU A 14 6.455 0.363 1.071 1.00 0.00 H new ATOM 0 HA LEU A 14 7.858 -0.116 3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.001 -1.453 2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.249 -1.975 1.187 1.00 0.00 H new ATOM 0 HG LEU A 14 8.570 -2.863 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.351 -3.143 5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.528 -1.421 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.970 -2.241 4.636 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.113 -4.846 3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.734 -3.943 2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.126 -4.339 1.787 1.00 0.00 H new ATOM 233 N LYS A 15 9.745 0.011 0.999 1.00 0.00 N ATOM 234 CA LYS A 15 11.167 -0.140 0.572 1.00 0.00 C ATOM 235 C LYS A 15 12.074 0.690 1.479 1.00 0.00 C ATOM 236 O LYS A 15 12.872 0.161 2.229 1.00 0.00 O ATOM 237 CB LYS A 15 11.213 0.390 -0.865 1.00 0.00 C ATOM 238 CG LYS A 15 11.823 -0.669 -1.790 1.00 0.00 C ATOM 239 CD LYS A 15 10.791 -1.098 -2.834 1.00 0.00 C ATOM 240 CE LYS A 15 11.507 -1.524 -4.117 1.00 0.00 C ATOM 241 NZ LYS A 15 10.625 -2.559 -4.725 1.00 0.00 N ATOM 0 H LYS A 15 9.161 0.572 0.378 1.00 0.00 H new ATOM 0 HA LYS A 15 11.510 -1.173 0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.208 0.644 -1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.803 1.305 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.708 -0.268 -2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.146 -1.532 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.191 -1.923 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.107 -0.276 -3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.646 -0.679 -4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.497 -1.926 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.050 -2.900 -5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.516 -3.354 -4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.692 -2.146 -4.925 1.00 0.00 H new ATOM 255 N SER A 16 11.948 1.991 1.416 1.00 0.00 N ATOM 256 CA SER A 16 12.790 2.895 2.268 1.00 0.00 C ATOM 257 C SER A 16 12.689 4.342 1.771 1.00 0.00 C ATOM 258 O SER A 16 13.042 5.274 2.466 1.00 0.00 O ATOM 259 CB SER A 16 14.231 2.395 2.116 1.00 0.00 C ATOM 260 OG SER A 16 14.589 1.641 3.268 1.00 0.00 O ATOM 0 H SER A 16 11.290 2.474 0.804 1.00 0.00 H new ATOM 0 HA SER A 16 12.462 2.879 3.307 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.322 1.779 1.221 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.910 3.239 1.993 1.00 0.00 H new ATOM 0 HG SER A 16 14.192 0.747 3.210 1.00 0.00 H new ATOM 266 N PHE A 17 12.217 4.533 0.568 1.00 0.00 N ATOM 267 CA PHE A 17 12.097 5.915 0.008 1.00 0.00 C ATOM 268 C PHE A 17 11.326 6.816 0.978 1.00 0.00 C ATOM 269 O PHE A 17 10.245 6.478 1.418 1.00 0.00 O ATOM 270 CB PHE A 17 11.321 5.772 -1.313 1.00 0.00 C ATOM 271 CG PHE A 17 11.655 4.461 -1.994 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.991 4.088 -2.186 1.00 0.00 C ATOM 273 CD2 PHE A 17 10.623 3.616 -2.421 1.00 0.00 C ATOM 274 CE1 PHE A 17 13.294 2.869 -2.806 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.927 2.398 -3.042 1.00 0.00 C ATOM 276 CZ PHE A 17 12.262 2.025 -3.233 1.00 0.00 C ATOM 0 H PHE A 17 11.907 3.788 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 17 13.076 6.368 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.250 5.823 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 17 11.565 6.603 -1.975 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.787 4.739 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.593 3.904 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.324 2.580 -2.955 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.131 1.747 -3.373 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.496 1.085 -3.710 1.00 0.00 H new HETATM 286 N NH2 A 18 11.842 7.961 1.332 1.00 0.00 N TER 289 NH2 A 18