USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 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+ -132:sc= 0 (180deg=-0.0195) USER MOD Single : A 3 THR OG1 : rot -53:sc= 1.06 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+ -174:sc= 0 (180deg=-0.0312) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.656 0.110 4.596 1.00 0.00 N ATOM 2 CA MET A 1 -14.351 -0.434 4.124 1.00 0.00 C ATOM 3 C MET A 1 -13.543 0.662 3.423 1.00 0.00 C ATOM 4 O MET A 1 -14.046 1.365 2.568 1.00 0.00 O ATOM 5 CB MET A 1 -14.718 -1.544 3.137 1.00 0.00 C ATOM 6 CG MET A 1 -15.182 -2.781 3.907 1.00 0.00 C ATOM 7 SD MET A 1 -14.843 -4.264 2.927 1.00 0.00 S ATOM 8 CE MET A 1 -13.270 -4.698 3.708 1.00 0.00 C ATOM 0 H1 MET A 1 -15.812 -0.170 5.585 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.645 1.148 4.528 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.424 -0.267 4.005 1.00 0.00 H new ATOM 0 HA MET A 1 -13.737 -0.805 4.945 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.507 -1.203 2.467 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.857 -1.791 2.516 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.667 -2.840 4.866 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.248 -2.710 4.122 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.873 -5.603 3.248 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.560 -3.882 3.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.428 -4.871 4.772 1.00 0.00 H new ATOM 20 N ALA A 2 -12.294 0.812 3.779 1.00 0.00 N ATOM 21 CA ALA A 2 -11.453 1.863 3.133 1.00 0.00 C ATOM 22 C ALA A 2 -9.980 1.668 3.503 1.00 0.00 C ATOM 23 O ALA A 2 -9.333 2.567 4.003 1.00 0.00 O ATOM 24 CB ALA A 2 -11.975 3.187 3.692 1.00 0.00 C ATOM 0 H ALA A 2 -11.820 0.253 4.488 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.513 1.827 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.406 4.012 3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.028 3.301 3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.864 3.193 4.776 1.00 0.00 H new ATOM 30 N THR A 3 -9.446 0.501 3.258 1.00 0.00 N ATOM 31 CA THR A 3 -8.013 0.249 3.594 1.00 0.00 C ATOM 32 C THR A 3 -7.251 -0.207 2.351 1.00 0.00 C ATOM 33 O THR A 3 -6.433 -1.104 2.406 1.00 0.00 O ATOM 34 CB THR A 3 -8.034 -0.856 4.654 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.699 -1.209 4.991 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.767 -2.085 4.109 1.00 0.00 C ATOM 0 H THR A 3 -9.939 -0.288 2.840 1.00 0.00 H new ATOM 0 HA THR A 3 -7.513 1.146 3.959 1.00 0.00 H new ATOM 0 HB THR A 3 -8.553 -0.495 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.203 -1.428 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.779 -2.868 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.791 -1.814 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.254 -2.450 3.219 1.00 0.00 H new ATOM 44 N LEU A 4 -7.512 0.409 1.232 1.00 0.00 N ATOM 45 CA LEU A 4 -6.804 0.021 -0.015 1.00 0.00 C ATOM 46 C LEU A 4 -5.458 0.736 -0.094 1.00 0.00 C ATOM 47 O LEU A 4 -4.429 0.115 -0.268 1.00 0.00 O ATOM 48 CB LEU A 4 -7.722 0.464 -1.155 1.00 0.00 C ATOM 49 CG LEU A 4 -8.787 -0.604 -1.398 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.963 -0.381 -0.445 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.280 -0.511 -2.845 1.00 0.00 C ATOM 0 H LEU A 4 -8.187 1.166 1.129 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.599 -1.049 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.195 1.414 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.140 0.625 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.358 -1.590 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.722 -1.143 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.614 -0.446 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.392 0.605 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.040 -1.272 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.708 0.476 -3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.443 -0.670 -3.525 1.00 0.00 H new ATOM 63 N GLU A 5 -5.448 2.037 0.043 1.00 0.00 N ATOM 64 CA GLU A 5 -4.152 2.772 -0.015 1.00 0.00 C ATOM 65 C GLU A 5 -3.206 2.209 1.037 1.00 0.00 C ATOM 66 O GLU A 5 -2.021 2.062 0.809 1.00 0.00 O ATOM 67 CB GLU A 5 -4.493 4.237 0.279 1.00 0.00 C ATOM 68 CG GLU A 5 -4.055 5.110 -0.899 1.00 0.00 C ATOM 69 CD GLU A 5 -5.195 5.209 -1.914 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.310 5.479 -1.498 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.935 5.012 -3.089 1.00 0.00 O ATOM 0 H GLU A 5 -6.274 2.617 0.191 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.658 2.674 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.565 4.345 0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.993 4.562 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.781 6.104 -0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.170 4.684 -1.371 1.00 0.00 H new ATOM 78 N LYS A 6 -3.728 1.855 2.181 1.00 0.00 N ATOM 79 CA LYS A 6 -2.865 1.262 3.232 1.00 0.00 C ATOM 80 C LYS A 6 -2.279 -0.055 2.712 1.00 0.00 C ATOM 81 O LYS A 6 -1.348 -0.598 3.275 1.00 0.00 O ATOM 82 CB LYS A 6 -3.792 1.008 4.426 1.00 0.00 C ATOM 83 CG LYS A 6 -3.343 1.858 5.617 1.00 0.00 C ATOM 84 CD LYS A 6 -3.666 1.123 6.920 1.00 0.00 C ATOM 85 CE LYS A 6 -4.097 2.134 7.985 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.838 2.515 8.685 1.00 0.00 N ATOM 0 H LYS A 6 -4.713 1.952 2.429 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.033 1.909 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.820 1.253 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.775 -0.048 4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.273 2.055 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.847 2.825 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.460 0.395 6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.793 0.568 7.263 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.576 3.003 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.817 1.696 8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.052 3.207 9.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.408 1.669 9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.175 2.935 8.003 1.00 0.00 H new ATOM 100 N LEU A 7 -2.820 -0.571 1.632 1.00 0.00 N ATOM 101 CA LEU A 7 -2.303 -1.841 1.068 1.00 0.00 C ATOM 102 C LEU A 7 -1.337 -1.540 -0.088 1.00 0.00 C ATOM 103 O LEU A 7 -0.446 -2.313 -0.384 1.00 0.00 O ATOM 104 CB LEU A 7 -3.564 -2.599 0.605 1.00 0.00 C ATOM 105 CG LEU A 7 -3.750 -2.504 -0.916 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.963 -3.625 -1.597 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.237 -2.651 -1.258 1.00 0.00 C ATOM 0 H LEU A 7 -3.601 -0.158 1.121 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.733 -2.436 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.489 -3.646 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.441 -2.189 1.106 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.387 -1.538 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.095 -3.558 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.905 -3.527 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.328 -4.590 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.370 -2.584 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.597 -3.618 -0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.802 -1.856 -0.772 1.00 0.00 H new ATOM 119 N MET A 8 -1.510 -0.418 -0.738 1.00 0.00 N ATOM 120 CA MET A 8 -0.616 -0.054 -1.870 1.00 0.00 C ATOM 121 C MET A 8 0.603 0.716 -1.359 1.00 0.00 C ATOM 122 O MET A 8 1.721 0.470 -1.770 1.00 0.00 O ATOM 123 CB MET A 8 -1.470 0.834 -2.777 1.00 0.00 C ATOM 124 CG MET A 8 -1.152 0.526 -4.241 1.00 0.00 C ATOM 125 SD MET A 8 -2.030 -0.974 -4.747 1.00 0.00 S ATOM 126 CE MET A 8 -2.085 -0.617 -6.521 1.00 0.00 C ATOM 0 H MET A 8 -2.239 0.264 -0.529 1.00 0.00 H new ATOM 0 HA MET A 8 -0.237 -0.931 -2.395 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.528 0.662 -2.580 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.273 1.885 -2.565 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.448 1.364 -4.872 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.078 0.393 -4.371 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.594 -1.429 -7.040 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.624 0.315 -6.688 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.069 -0.522 -6.905 1.00 0.00 H new ATOM 136 N LYS A 9 0.396 1.649 -0.465 1.00 0.00 N ATOM 137 CA LYS A 9 1.544 2.439 0.076 1.00 0.00 C ATOM 138 C LYS A 9 2.640 1.501 0.586 1.00 0.00 C ATOM 139 O LYS A 9 3.793 1.866 0.648 1.00 0.00 O ATOM 140 CB LYS A 9 0.960 3.263 1.229 1.00 0.00 C ATOM 141 CG LYS A 9 1.149 4.756 0.946 1.00 0.00 C ATOM 142 CD LYS A 9 -0.188 5.374 0.528 1.00 0.00 C ATOM 143 CE LYS A 9 -0.274 5.428 -0.999 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.880 6.755 -1.304 1.00 0.00 N ATOM 0 H LYS A 9 -0.518 1.898 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 9 1.999 3.074 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.100 3.037 1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.451 2.996 2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.532 5.259 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.888 4.896 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.013 4.785 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.282 6.377 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.712 5.330 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.887 4.615 -1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.065 6.826 -2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.774 6.857 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.224 7.510 -1.018 1.00 0.00 H new ATOM 158 N ALA A 10 2.291 0.299 0.949 1.00 0.00 N ATOM 159 CA ALA A 10 3.319 -0.653 1.448 1.00 0.00 C ATOM 160 C ALA A 10 4.224 -1.102 0.298 1.00 0.00 C ATOM 161 O ALA A 10 5.428 -1.140 0.427 1.00 0.00 O ATOM 162 CB ALA A 10 2.530 -1.840 2.003 1.00 0.00 C ATOM 0 H ALA A 10 1.338 -0.065 0.921 1.00 0.00 H new ATOM 0 HA ALA A 10 3.963 -0.204 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.222 -2.587 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.877 -1.499 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.928 -2.281 1.208 1.00 0.00 H new ATOM 168 N PHE A 11 3.654 -1.440 -0.824 1.00 0.00 N ATOM 169 CA PHE A 11 4.484 -1.890 -1.974 1.00 0.00 C ATOM 170 C PHE A 11 5.458 -0.788 -2.397 1.00 0.00 C ATOM 171 O PHE A 11 6.445 -1.043 -3.061 1.00 0.00 O ATOM 172 CB PHE A 11 3.482 -2.181 -3.094 1.00 0.00 C ATOM 173 CG PHE A 11 2.394 -3.111 -2.601 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.687 -4.121 -1.674 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.084 -2.955 -3.071 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.672 -4.972 -1.221 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.071 -3.806 -2.619 1.00 0.00 C ATOM 178 CZ PHE A 11 0.364 -4.814 -1.693 1.00 0.00 C ATOM 0 H PHE A 11 2.648 -1.424 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 11 5.088 -2.763 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.040 -1.249 -3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.997 -2.631 -3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.696 -4.243 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.856 -2.176 -3.784 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.898 -5.750 -0.507 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.938 -3.686 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.419 -5.470 -1.343 1.00 0.00 H new ATOM 188 N GLU A 12 5.187 0.433 -2.026 1.00 0.00 N ATOM 189 CA GLU A 12 6.095 1.551 -2.413 1.00 0.00 C ATOM 190 C GLU A 12 6.831 2.096 -1.187 1.00 0.00 C ATOM 191 O GLU A 12 8.008 2.392 -1.238 1.00 0.00 O ATOM 192 CB GLU A 12 5.168 2.620 -2.988 1.00 0.00 C ATOM 193 CG GLU A 12 5.396 2.746 -4.496 1.00 0.00 C ATOM 194 CD GLU A 12 4.471 3.824 -5.065 1.00 0.00 C ATOM 195 OE1 GLU A 12 4.294 4.833 -4.404 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.956 3.622 -6.152 1.00 0.00 O ATOM 0 H GLU A 12 4.376 0.706 -1.471 1.00 0.00 H new ATOM 0 HA GLU A 12 6.858 1.233 -3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.129 2.359 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.355 3.577 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.436 3.002 -4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.202 1.791 -4.985 1.00 0.00 H new ATOM 203 N SER A 13 6.137 2.248 -0.093 1.00 0.00 N ATOM 204 CA SER A 13 6.786 2.796 1.133 1.00 0.00 C ATOM 205 C SER A 13 7.650 1.737 1.816 1.00 0.00 C ATOM 206 O SER A 13 8.620 2.050 2.478 1.00 0.00 O ATOM 207 CB SER A 13 5.634 3.216 2.045 1.00 0.00 C ATOM 208 OG SER A 13 6.134 4.060 3.073 1.00 0.00 O ATOM 0 H SER A 13 5.149 2.017 0.006 1.00 0.00 H new ATOM 0 HA SER A 13 7.448 3.630 0.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.870 3.738 1.469 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.159 2.336 2.479 1.00 0.00 H new ATOM 0 HG SER A 13 5.398 4.333 3.659 1.00 0.00 H new ATOM 214 N LEU A 14 7.305 0.490 1.670 1.00 0.00 N ATOM 215 CA LEU A 14 8.114 -0.587 2.324 1.00 0.00 C ATOM 216 C LEU A 14 9.590 -0.469 1.923 1.00 0.00 C ATOM 217 O LEU A 14 10.440 -0.181 2.742 1.00 0.00 O ATOM 218 CB LEU A 14 7.524 -1.908 1.825 1.00 0.00 C ATOM 219 CG LEU A 14 8.275 -3.081 2.462 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.749 -3.312 3.880 1.00 0.00 C ATOM 221 CD2 LEU A 14 8.051 -4.341 1.625 1.00 0.00 C ATOM 0 H LEU A 14 6.503 0.166 1.130 1.00 0.00 H new ATOM 0 HA LEU A 14 8.075 -0.516 3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.465 -1.962 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.597 -1.963 0.739 1.00 0.00 H new ATOM 0 HG LEU A 14 9.340 -2.854 2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.283 -4.147 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.905 -2.413 4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.684 -3.541 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.585 -5.177 2.076 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.986 -4.568 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.423 -4.177 0.614 1.00 0.00 H new ATOM 233 N LYS A 15 9.901 -0.698 0.674 1.00 0.00 N ATOM 234 CA LYS A 15 11.325 -0.605 0.231 1.00 0.00 C ATOM 235 C LYS A 15 11.463 0.325 -0.980 1.00 0.00 C ATOM 236 O LYS A 15 12.479 0.968 -1.163 1.00 0.00 O ATOM 237 CB LYS A 15 11.716 -2.033 -0.147 1.00 0.00 C ATOM 238 CG LYS A 15 13.227 -2.102 -0.387 1.00 0.00 C ATOM 239 CD LYS A 15 13.508 -2.908 -1.656 1.00 0.00 C ATOM 240 CE LYS A 15 14.815 -2.423 -2.291 1.00 0.00 C ATOM 241 NZ LYS A 15 14.532 -2.358 -3.751 1.00 0.00 N ATOM 0 H LYS A 15 9.234 -0.945 -0.057 1.00 0.00 H new ATOM 0 HA LYS A 15 11.965 -0.194 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.431 -2.722 0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.180 -2.343 -1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.636 -1.096 -0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.720 -2.566 0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.579 -3.969 -1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.685 -2.795 -2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 15 15.105 -1.447 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.636 -3.108 -2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.382 -2.033 -4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.265 -3.302 -4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.751 -1.693 -3.924 1.00 0.00 H new ATOM 255 N SER A 16 10.458 0.395 -1.811 1.00 0.00 N ATOM 256 CA SER A 16 10.540 1.276 -3.013 1.00 0.00 C ATOM 257 C SER A 16 10.732 2.742 -2.610 1.00 0.00 C ATOM 258 O SER A 16 11.080 3.573 -3.426 1.00 0.00 O ATOM 259 CB SER A 16 9.207 1.090 -3.739 1.00 0.00 C ATOM 260 OG SER A 16 9.456 0.776 -5.103 1.00 0.00 O ATOM 0 H SER A 16 9.583 -0.120 -1.710 1.00 0.00 H new ATOM 0 HA SER A 16 11.391 1.016 -3.643 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.632 0.292 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.610 1.999 -3.666 1.00 0.00 H new ATOM 0 HG SER A 16 8.604 0.654 -5.571 1.00 0.00 H new ATOM 266 N PHE A 17 10.502 3.072 -1.366 1.00 0.00 N ATOM 267 CA PHE A 17 10.669 4.490 -0.924 1.00 0.00 C ATOM 268 C PHE A 17 12.058 5.015 -1.309 1.00 0.00 C ATOM 269 O PHE A 17 13.026 4.281 -1.302 1.00 0.00 O ATOM 270 CB PHE A 17 10.493 4.462 0.601 1.00 0.00 C ATOM 271 CG PHE A 17 11.665 3.761 1.254 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.868 4.450 1.457 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.547 2.427 1.661 1.00 0.00 C ATOM 274 CE1 PHE A 17 13.952 3.804 2.065 1.00 0.00 C ATOM 275 CE2 PHE A 17 12.630 1.781 2.270 1.00 0.00 C ATOM 276 CZ PHE A 17 13.833 2.470 2.471 1.00 0.00 C ATOM 0 H PHE A 17 10.206 2.423 -0.637 1.00 0.00 H new ATOM 0 HA PHE A 17 9.947 5.154 -1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.411 5.480 0.983 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.566 3.950 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.960 5.480 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.620 1.895 1.505 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.879 4.335 2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.538 0.752 2.585 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.669 1.972 2.939 1.00 0.00 H new HETATM 286 N NH2 A 18 12.196 6.267 -1.648 1.00 0.00 N TER 289 NH2 A 18