USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 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+ 157:sc= -0.0511 (180deg=-0.991) USER MOD Single : A 3 THR OG1 : rot -56:sc= 0.879 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 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 67:sc= 0.969 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.477 -3.342 0.479 1.00 0.00 N ATOM 2 CA MET A 1 -12.894 -1.989 0.008 1.00 0.00 C ATOM 3 C MET A 1 -12.802 -0.975 1.152 1.00 0.00 C ATOM 4 O MET A 1 -13.513 0.011 1.178 1.00 0.00 O ATOM 5 CB MET A 1 -14.346 -2.155 -0.451 1.00 0.00 C ATOM 6 CG MET A 1 -15.200 -2.676 0.708 1.00 0.00 C ATOM 7 SD MET A 1 -16.953 -2.450 0.316 1.00 0.00 S ATOM 8 CE MET A 1 -17.330 -1.255 1.623 1.00 0.00 C ATOM 0 H1 MET A 1 -12.893 -4.068 -0.138 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.440 -3.416 0.449 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.806 -3.487 1.455 1.00 0.00 H new ATOM 0 HA MET A 1 -12.255 -1.618 -0.793 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.737 -1.200 -0.803 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.395 -2.848 -1.291 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.989 -3.731 0.884 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.950 -2.144 1.626 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.381 -0.973 1.566 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.127 -1.703 2.596 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.709 -0.368 1.496 1.00 0.00 H new ATOM 20 N ALA A 2 -11.932 -1.211 2.099 1.00 0.00 N ATOM 21 CA ALA A 2 -11.794 -0.261 3.241 1.00 0.00 C ATOM 22 C ALA A 2 -10.333 -0.182 3.697 1.00 0.00 C ATOM 23 O ALA A 2 -10.043 0.183 4.819 1.00 0.00 O ATOM 24 CB ALA A 2 -12.667 -0.848 4.350 1.00 0.00 C ATOM 0 H ALA A 2 -11.312 -2.020 2.131 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.096 0.751 2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.620 -0.205 5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.699 -0.915 4.004 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -12.306 -1.843 4.609 1.00 0.00 H new ATOM 30 N THR A 3 -9.409 -0.521 2.835 1.00 0.00 N ATOM 31 CA THR A 3 -7.966 -0.464 3.218 1.00 0.00 C ATOM 32 C THR A 3 -7.085 -0.693 1.988 1.00 0.00 C ATOM 33 O THR A 3 -6.132 -1.447 2.026 1.00 0.00 O ATOM 34 CB THR A 3 -7.775 -1.591 4.239 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.412 -1.642 4.633 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.178 -2.932 3.619 1.00 0.00 C ATOM 0 H THR A 3 -9.591 -0.835 1.882 1.00 0.00 H new ATOM 0 HA THR A 3 -7.687 0.505 3.632 1.00 0.00 H new ATOM 0 HB THR A 3 -8.402 -1.398 5.109 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.846 -1.752 3.840 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.039 -3.728 4.351 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.225 -2.894 3.318 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.557 -3.130 2.746 1.00 0.00 H new ATOM 44 N LEU A 4 -7.400 -0.050 0.897 1.00 0.00 N ATOM 45 CA LEU A 4 -6.592 -0.226 -0.340 1.00 0.00 C ATOM 46 C LEU A 4 -5.319 0.618 -0.267 1.00 0.00 C ATOM 47 O LEU A 4 -4.224 0.107 -0.397 1.00 0.00 O ATOM 48 CB LEU A 4 -7.499 0.253 -1.479 1.00 0.00 C ATOM 49 CG LEU A 4 -8.376 -0.903 -1.986 1.00 0.00 C ATOM 50 CD1 LEU A 4 -7.524 -1.880 -2.798 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.006 -1.644 -0.800 1.00 0.00 C ATOM 0 H LEU A 4 -8.187 0.593 0.810 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.274 -1.259 -0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.130 1.071 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.892 0.643 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.166 -0.495 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.149 -2.698 -3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.085 -1.360 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.729 -2.280 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.626 -2.461 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.219 -2.045 -0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.622 -0.953 -0.225 1.00 0.00 H new ATOM 63 N GLU A 5 -5.443 1.901 -0.049 1.00 0.00 N ATOM 64 CA GLU A 5 -4.224 2.752 0.041 1.00 0.00 C ATOM 65 C GLU A 5 -3.316 2.217 1.141 1.00 0.00 C ATOM 66 O GLU A 5 -2.107 2.231 1.027 1.00 0.00 O ATOM 67 CB GLU A 5 -4.730 4.154 0.379 1.00 0.00 C ATOM 68 CG GLU A 5 -4.861 4.972 -0.907 1.00 0.00 C ATOM 69 CD GLU A 5 -4.830 6.463 -0.566 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.165 6.818 0.393 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.472 7.226 -1.270 1.00 0.00 O ATOM 0 H GLU A 5 -6.329 2.392 0.070 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.645 2.757 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.694 4.093 0.883 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.041 4.645 1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.049 4.727 -1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.792 4.723 -1.416 1.00 0.00 H new ATOM 78 N LYS A 6 -3.895 1.709 2.192 1.00 0.00 N ATOM 79 CA LYS A 6 -3.071 1.132 3.283 1.00 0.00 C ATOM 80 C LYS A 6 -2.355 -0.117 2.758 1.00 0.00 C ATOM 81 O LYS A 6 -1.463 -0.646 3.392 1.00 0.00 O ATOM 82 CB LYS A 6 -4.064 0.757 4.387 1.00 0.00 C ATOM 83 CG LYS A 6 -3.747 1.554 5.654 1.00 0.00 C ATOM 84 CD LYS A 6 -4.176 0.751 6.884 1.00 0.00 C ATOM 85 CE LYS A 6 -4.429 1.704 8.055 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.910 1.838 8.130 1.00 0.00 N ATOM 0 H LYS A 6 -4.903 1.670 2.341 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.313 1.823 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.083 0.965 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.007 -0.312 4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.680 1.771 5.702 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.266 2.512 5.633 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.079 0.182 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.402 0.030 7.149 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.021 1.305 8.984 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.953 2.670 7.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.162 2.477 8.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.269 2.227 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.335 0.904 8.297 1.00 0.00 H new ATOM 100 N LEU A 7 -2.749 -0.594 1.601 1.00 0.00 N ATOM 101 CA LEU A 7 -2.112 -1.802 1.030 1.00 0.00 C ATOM 102 C LEU A 7 -1.192 -1.413 -0.138 1.00 0.00 C ATOM 103 O LEU A 7 -0.259 -2.117 -0.468 1.00 0.00 O ATOM 104 CB LEU A 7 -3.301 -2.674 0.576 1.00 0.00 C ATOM 105 CG LEU A 7 -3.443 -2.667 -0.951 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.430 -3.635 -1.567 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.859 -3.108 -1.333 1.00 0.00 C ATOM 0 H LEU A 7 -3.491 -0.188 1.031 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.475 -2.335 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.160 -3.697 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.220 -2.305 1.031 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.258 -1.660 -1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.533 -3.628 -2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.420 -3.326 -1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.614 -4.642 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.961 -3.103 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.041 -4.114 -0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.584 -2.421 -0.897 1.00 0.00 H new ATOM 119 N MET A 8 -1.459 -0.297 -0.769 1.00 0.00 N ATOM 120 CA MET A 8 -0.617 0.141 -1.916 1.00 0.00 C ATOM 121 C MET A 8 0.649 0.834 -1.415 1.00 0.00 C ATOM 122 O MET A 8 1.751 0.480 -1.788 1.00 0.00 O ATOM 123 CB MET A 8 -1.493 1.120 -2.699 1.00 0.00 C ATOM 124 CG MET A 8 -1.118 1.075 -4.181 1.00 0.00 C ATOM 125 SD MET A 8 -1.522 2.662 -4.954 1.00 0.00 S ATOM 126 CE MET A 8 -3.307 2.397 -5.104 1.00 0.00 C ATOM 0 H MET A 8 -2.229 0.330 -0.535 1.00 0.00 H new ATOM 0 HA MET A 8 -0.292 -0.698 -2.531 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.545 0.864 -2.572 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.362 2.130 -2.311 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.054 0.865 -4.292 1.00 0.00 H new ATOM 0 HG3 MET A 8 -1.656 0.268 -4.679 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.767 3.271 -5.565 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.494 1.519 -5.723 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.736 2.241 -4.114 1.00 0.00 H new ATOM 136 N LYS A 9 0.504 1.822 -0.571 1.00 0.00 N ATOM 137 CA LYS A 9 1.699 2.541 -0.045 1.00 0.00 C ATOM 138 C LYS A 9 2.700 1.546 0.549 1.00 0.00 C ATOM 139 O LYS A 9 3.881 1.820 0.636 1.00 0.00 O ATOM 140 CB LYS A 9 1.155 3.473 1.040 1.00 0.00 C ATOM 141 CG LYS A 9 0.099 4.428 0.456 1.00 0.00 C ATOM 142 CD LYS A 9 0.569 4.996 -0.891 1.00 0.00 C ATOM 143 CE LYS A 9 1.908 5.720 -0.714 1.00 0.00 C ATOM 144 NZ LYS A 9 2.434 5.892 -2.098 1.00 0.00 N ATOM 0 H LYS A 9 -0.393 2.162 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 9 2.227 3.089 -0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.715 2.884 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.972 4.048 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.845 3.898 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.088 5.243 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.675 4.191 -1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.178 5.685 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.775 6.682 -0.219 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.594 5.137 -0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.351 6.381 -2.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.556 4.959 -2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.762 6.456 -2.657 1.00 0.00 H new ATOM 158 N ALA A 10 2.241 0.394 0.956 1.00 0.00 N ATOM 159 CA ALA A 10 3.168 -0.614 1.538 1.00 0.00 C ATOM 160 C ALA A 10 4.095 -1.163 0.451 1.00 0.00 C ATOM 161 O ALA A 10 5.273 -1.362 0.668 1.00 0.00 O ATOM 162 CB ALA A 10 2.265 -1.722 2.081 1.00 0.00 C ATOM 0 H ALA A 10 1.263 0.108 0.910 1.00 0.00 H new ATOM 0 HA ALA A 10 3.802 -0.190 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.878 -2.505 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.597 -1.309 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.676 -2.143 1.266 1.00 0.00 H new ATOM 168 N PHE A 11 3.573 -1.410 -0.719 1.00 0.00 N ATOM 169 CA PHE A 11 4.423 -1.949 -1.816 1.00 0.00 C ATOM 170 C PHE A 11 5.392 -0.876 -2.319 1.00 0.00 C ATOM 171 O PHE A 11 6.344 -1.167 -3.017 1.00 0.00 O ATOM 172 CB PHE A 11 3.440 -2.337 -2.924 1.00 0.00 C ATOM 173 CG PHE A 11 2.387 -3.299 -2.404 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.593 -4.019 -1.215 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.198 -3.471 -3.123 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.611 -4.903 -0.753 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.218 -4.357 -2.660 1.00 0.00 C ATOM 178 CZ PHE A 11 0.423 -5.072 -1.475 1.00 0.00 C ATOM 0 H PHE A 11 2.594 -1.261 -0.962 1.00 0.00 H new ATOM 0 HA PHE A 11 5.028 -2.794 -1.487 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.958 -1.442 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.981 -2.797 -3.751 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.509 -3.890 -0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.036 -2.919 -4.037 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.770 -5.455 0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.697 -4.489 -3.218 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.334 -5.754 -1.117 1.00 0.00 H new ATOM 188 N GLU A 12 5.154 0.362 -1.982 1.00 0.00 N ATOM 189 CA GLU A 12 6.059 1.450 -2.454 1.00 0.00 C ATOM 190 C GLU A 12 6.891 2.005 -1.294 1.00 0.00 C ATOM 191 O GLU A 12 8.073 2.256 -1.432 1.00 0.00 O ATOM 192 CB GLU A 12 5.120 2.527 -2.997 1.00 0.00 C ATOM 193 CG GLU A 12 5.229 2.588 -4.523 1.00 0.00 C ATOM 194 CD GLU A 12 4.048 1.846 -5.151 1.00 0.00 C ATOM 195 OE1 GLU A 12 2.962 1.926 -4.600 1.00 0.00 O ATOM 196 OE2 GLU A 12 4.248 1.210 -6.173 1.00 0.00 O ATOM 0 H GLU A 12 4.373 0.668 -1.401 1.00 0.00 H new ATOM 0 HA GLU A 12 6.767 1.097 -3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.093 2.308 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.374 3.495 -2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.238 3.626 -4.856 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.168 2.140 -4.849 1.00 0.00 H new ATOM 203 N SER A 13 6.279 2.220 -0.163 1.00 0.00 N ATOM 204 CA SER A 13 7.026 2.783 0.998 1.00 0.00 C ATOM 205 C SER A 13 7.615 1.675 1.874 1.00 0.00 C ATOM 206 O SER A 13 8.569 1.890 2.597 1.00 0.00 O ATOM 207 CB SER A 13 5.990 3.590 1.778 1.00 0.00 C ATOM 208 OG SER A 13 6.592 4.784 2.262 1.00 0.00 O ATOM 0 H SER A 13 5.292 2.030 0.008 1.00 0.00 H new ATOM 0 HA SER A 13 7.870 3.392 0.675 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.142 3.831 1.137 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.604 3.001 2.610 1.00 0.00 H new ATOM 0 HG SER A 13 5.929 5.305 2.762 1.00 0.00 H new ATOM 214 N LEU A 14 7.054 0.501 1.829 1.00 0.00 N ATOM 215 CA LEU A 14 7.586 -0.605 2.673 1.00 0.00 C ATOM 216 C LEU A 14 8.579 -1.467 1.885 1.00 0.00 C ATOM 217 O LEU A 14 8.636 -2.670 2.053 1.00 0.00 O ATOM 218 CB LEU A 14 6.364 -1.430 3.082 1.00 0.00 C ATOM 219 CG LEU A 14 6.509 -1.872 4.540 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.929 -0.799 5.465 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.756 -3.189 4.749 1.00 0.00 C ATOM 0 H LEU A 14 6.252 0.259 1.247 1.00 0.00 H new ATOM 0 HA LEU A 14 8.127 -0.223 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.456 -0.840 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.268 -2.302 2.435 1.00 0.00 H new ATOM 0 HG LEU A 14 7.565 -2.014 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.034 -1.117 6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.466 0.138 5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.874 -0.653 5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.858 -3.506 5.787 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.701 -3.046 4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.172 -3.954 4.094 1.00 0.00 H new ATOM 233 N LYS A 15 9.367 -0.865 1.034 1.00 0.00 N ATOM 234 CA LYS A 15 10.361 -1.657 0.249 1.00 0.00 C ATOM 235 C LYS A 15 11.501 -2.112 1.161 1.00 0.00 C ATOM 236 O LYS A 15 11.973 -3.229 1.082 1.00 0.00 O ATOM 237 CB LYS A 15 10.883 -0.698 -0.823 1.00 0.00 C ATOM 238 CG LYS A 15 11.294 -1.492 -2.065 1.00 0.00 C ATOM 239 CD LYS A 15 11.453 -0.537 -3.251 1.00 0.00 C ATOM 240 CE LYS A 15 11.224 -1.297 -4.559 1.00 0.00 C ATOM 241 NZ LYS A 15 12.587 -1.527 -5.116 1.00 0.00 N ATOM 0 H LYS A 15 9.366 0.138 0.848 1.00 0.00 H new ATOM 0 HA LYS A 15 9.922 -2.553 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.113 0.029 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.735 -0.136 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.230 -2.018 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.543 -2.248 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.741 0.284 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.450 -0.097 -3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.706 -2.240 -4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.608 -0.719 -5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.512 -2.044 -6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.054 -0.612 -5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.148 -2.085 -4.441 1.00 0.00 H new ATOM 255 N SER A 16 11.939 -1.242 2.028 1.00 0.00 N ATOM 256 CA SER A 16 13.048 -1.575 2.972 1.00 0.00 C ATOM 257 C SER A 16 13.471 -0.303 3.700 1.00 0.00 C ATOM 258 O SER A 16 13.882 -0.325 4.842 1.00 0.00 O ATOM 259 CB SER A 16 14.196 -2.100 2.105 1.00 0.00 C ATOM 260 OG SER A 16 14.286 -3.511 2.250 1.00 0.00 O ATOM 0 H SER A 16 11.570 -0.296 2.125 1.00 0.00 H new ATOM 0 HA SER A 16 12.754 -2.314 3.718 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.026 -1.840 1.060 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.135 -1.632 2.401 1.00 0.00 H new ATOM 0 HG SER A 16 13.487 -3.931 1.867 1.00 0.00 H new ATOM 266 N PHE A 17 13.360 0.807 3.030 1.00 0.00 N ATOM 267 CA PHE A 17 13.738 2.109 3.651 1.00 0.00 C ATOM 268 C PHE A 17 12.638 2.576 4.605 1.00 0.00 C ATOM 269 O PHE A 17 11.508 2.134 4.520 1.00 0.00 O ATOM 270 CB PHE A 17 13.906 3.113 2.496 1.00 0.00 C ATOM 271 CG PHE A 17 12.891 2.847 1.404 1.00 0.00 C ATOM 272 CD1 PHE A 17 11.522 2.986 1.661 1.00 0.00 C ATOM 273 CD2 PHE A 17 13.326 2.452 0.134 1.00 0.00 C ATOM 274 CE1 PHE A 17 10.591 2.731 0.648 1.00 0.00 C ATOM 275 CE2 PHE A 17 12.395 2.196 -0.879 1.00 0.00 C ATOM 276 CZ PHE A 17 11.028 2.336 -0.622 1.00 0.00 C ATOM 0 H PHE A 17 13.021 0.871 2.070 1.00 0.00 H new ATOM 0 HA PHE A 17 14.658 2.019 4.229 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.786 4.130 2.871 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.914 3.040 2.088 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.184 3.290 2.641 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.382 2.345 -0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.535 2.839 0.846 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.732 1.891 -1.858 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.309 2.139 -1.403 1.00 0.00 H new HETATM 286 N NH2 A 18 12.921 3.461 5.520 1.00 0.00 N TER 289 NH2 A 18