USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 Single : A 1 GLU N :NH3+ -131:sc= 0 (180deg=-0.17) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.062) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.381) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.924 -2.064 -0.850 1.00 0.00 N ATOM 8 CA GLU A 1 -14.165 -0.613 -1.084 1.00 0.00 C ATOM 9 C GLU A 1 -12.910 0.287 -0.814 1.00 0.00 C ATOM 10 O GLU A 1 -11.757 -0.135 -0.958 1.00 0.00 O ATOM 11 CB GLU A 1 -15.429 -0.259 -0.222 1.00 0.00 C ATOM 12 CG GLU A 1 -16.762 -0.772 -0.785 1.00 0.00 C ATOM 13 CD GLU A 1 -17.948 -0.534 0.152 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.672 0.459 0.090 1.00 0.00 O ATOM 15 OE2 GLU A 1 -18.104 -1.550 1.061 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.267 -2.609 -1.666 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.905 -2.231 -0.726 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.431 -2.366 0.006 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.354 -0.404 -2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.293 -0.668 0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.488 0.824 -0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.958 -0.282 -1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.676 -1.840 -0.987 1.00 0.00 H new ATOM 23 N SER A 2 -13.167 1.551 -0.433 1.00 0.00 N ATOM 24 CA SER A 2 -12.138 2.571 -0.082 1.00 0.00 C ATOM 25 C SER A 2 -11.085 2.104 0.943 1.00 0.00 C ATOM 26 O SER A 2 -9.895 2.356 0.760 1.00 0.00 O ATOM 27 CB SER A 2 -12.855 3.839 0.395 1.00 0.00 C ATOM 28 OG SER A 2 -11.988 4.968 0.380 1.00 0.00 O ATOM 0 H SER A 2 -14.119 1.910 -0.356 1.00 0.00 H new ATOM 0 HA SER A 2 -11.559 2.766 -0.985 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.717 4.033 -0.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.235 3.685 1.405 1.00 0.00 H new ATOM 0 HG SER A 2 -12.477 5.760 0.688 1.00 0.00 H new ATOM 34 N ALA A 3 -11.558 1.440 2.014 1.00 0.00 N ATOM 35 CA ALA A 3 -10.662 0.868 3.060 1.00 0.00 C ATOM 36 C ALA A 3 -9.937 -0.492 2.762 1.00 0.00 C ATOM 37 O ALA A 3 -9.382 -1.171 3.630 1.00 0.00 O ATOM 38 CB ALA A 3 -11.440 0.816 4.373 1.00 0.00 C ATOM 0 H ALA A 3 -12.551 1.282 2.186 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.810 1.547 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.805 0.400 5.156 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.749 1.823 4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.322 0.187 4.249 1.00 0.00 H new ATOM 44 N LYS A 4 -9.978 -0.821 1.480 1.00 0.00 N ATOM 45 CA LYS A 4 -9.362 -1.975 0.795 1.00 0.00 C ATOM 46 C LYS A 4 -8.901 -1.612 -0.680 1.00 0.00 C ATOM 47 O LYS A 4 -8.754 -2.459 -1.563 1.00 0.00 O ATOM 48 CB LYS A 4 -10.298 -3.203 0.896 1.00 0.00 C ATOM 49 CG LYS A 4 -9.686 -4.594 0.616 1.00 0.00 C ATOM 50 CD LYS A 4 -8.613 -5.046 1.634 1.00 0.00 C ATOM 51 CE LYS A 4 -8.040 -6.456 1.387 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.172 -6.531 0.194 1.00 0.00 N ATOM 0 H LYS A 4 -10.490 -0.238 0.819 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.436 -2.249 1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.724 -3.219 1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.124 -3.054 0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.488 -5.332 0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.242 -4.587 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.793 -4.328 1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.045 -5.015 2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.471 -6.768 2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.864 -7.161 1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.819 -7.503 0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.717 -6.262 -0.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.368 -5.881 0.308 1.00 0.00 H new ATOM 65 N HIS A 5 -8.685 -0.306 -0.891 1.00 0.00 N ATOM 66 CA HIS A 5 -8.194 0.370 -2.110 1.00 0.00 C ATOM 67 C HIS A 5 -7.057 1.313 -1.618 1.00 0.00 C ATOM 68 O HIS A 5 -5.982 1.312 -2.221 1.00 0.00 O ATOM 69 CB HIS A 5 -9.278 1.099 -2.943 1.00 0.00 C ATOM 70 CG HIS A 5 -10.197 0.209 -3.777 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.492 0.580 -4.131 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.832 -0.988 -4.423 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.799 -0.468 -4.963 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.876 -1.451 -5.199 1.00 0.00 N ATOM 0 H HIS A 5 -8.864 0.369 -0.148 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.835 -0.367 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.895 1.687 -2.263 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.781 1.802 -3.612 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.873 -1.474 -4.325 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.771 -0.517 -5.432 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.941 -2.286 -5.781 1.00 0.00 H new ATOM 82 N MET A 6 -7.290 2.143 -0.567 1.00 0.00 N ATOM 83 CA MET A 6 -6.278 3.029 0.044 1.00 0.00 C ATOM 84 C MET A 6 -5.355 2.083 0.845 1.00 0.00 C ATOM 85 O MET A 6 -4.156 2.137 0.613 1.00 0.00 O ATOM 86 CB MET A 6 -6.880 4.183 0.890 1.00 0.00 C ATOM 87 CG MET A 6 -8.030 4.956 0.218 1.00 0.00 C ATOM 88 SD MET A 6 -7.938 6.729 0.584 1.00 0.00 S ATOM 89 CE MET A 6 -6.758 7.295 -0.660 1.00 0.00 C ATOM 0 H MET A 6 -8.203 2.212 -0.117 1.00 0.00 H new ATOM 0 HA MET A 6 -5.722 3.577 -0.716 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.242 3.771 1.832 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.084 4.887 1.134 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.992 4.803 -0.861 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.986 4.561 0.562 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.605 8.369 -0.554 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.809 6.777 -0.523 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.148 7.081 -1.655 1.00 0.00 H new ATOM 99 N PHE A 7 -5.887 1.214 1.737 1.00 0.00 N ATOM 100 CA PHE A 7 -5.099 0.216 2.498 1.00 0.00 C ATOM 101 C PHE A 7 -4.383 -0.802 1.558 1.00 0.00 C ATOM 102 O PHE A 7 -3.285 -1.250 1.894 1.00 0.00 O ATOM 103 CB PHE A 7 -6.042 -0.499 3.491 1.00 0.00 C ATOM 104 CG PHE A 7 -6.219 0.221 4.829 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.232 1.171 4.986 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.349 -0.043 5.890 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.374 1.850 6.190 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.491 0.638 7.094 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.504 1.585 7.247 1.00 0.00 C ATOM 0 H PHE A 7 -6.884 1.186 1.950 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.308 0.728 3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.020 -0.616 3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.657 -1.501 3.680 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.907 1.378 4.169 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.565 -0.777 5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.158 2.583 6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.816 0.434 7.912 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.614 2.112 8.183 1.00 0.00 H new ATOM 119 N ASP A 8 -5.002 -1.166 0.406 1.00 0.00 N ATOM 120 CA ASP A 8 -4.380 -2.081 -0.601 1.00 0.00 C ATOM 121 C ASP A 8 -3.117 -1.389 -1.206 1.00 0.00 C ATOM 122 O ASP A 8 -2.049 -2.004 -1.261 1.00 0.00 O ATOM 123 CB ASP A 8 -5.418 -2.419 -1.696 1.00 0.00 C ATOM 124 CG ASP A 8 -5.033 -3.576 -2.627 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.501 -3.413 -3.724 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.346 -4.800 -2.093 1.00 0.00 O ATOM 0 H ASP A 8 -5.934 -0.842 0.146 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.069 -3.014 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.365 -2.662 -1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.587 -1.528 -2.301 1.00 0.00 H new ATOM 132 N ARG A 9 -3.273 -0.109 -1.640 1.00 0.00 N ATOM 133 CA ARG A 9 -2.167 0.719 -2.183 1.00 0.00 C ATOM 134 C ARG A 9 -1.104 0.965 -1.092 1.00 0.00 C ATOM 135 O ARG A 9 0.040 0.553 -1.275 1.00 0.00 O ATOM 136 CB ARG A 9 -2.655 2.050 -2.795 1.00 0.00 C ATOM 137 CG ARG A 9 -3.355 1.903 -4.164 1.00 0.00 C ATOM 138 CD ARG A 9 -3.866 3.247 -4.723 1.00 0.00 C ATOM 139 NE ARG A 9 -4.464 3.101 -6.075 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.775 2.919 -6.331 1.00 0.00 C ATOM 141 NH1 ARG A 9 -6.715 2.843 -5.391 1.00 0.00 N ATOM 142 NH2 ARG A 9 -6.151 2.809 -7.592 1.00 0.00 N ATOM 0 H ARG A 9 -4.170 0.376 -1.622 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.717 0.158 -3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.344 2.526 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.802 2.719 -2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.659 1.460 -4.877 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.193 1.214 -4.066 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.609 3.663 -4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.041 3.958 -4.767 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.832 3.142 -6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.460 2.924 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.690 2.704 -5.655 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.457 2.862 -8.338 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.135 2.671 -7.820 1.00 0.00 H new ATOM 155 N ILE A 10 -1.483 1.573 0.048 1.00 0.00 N ATOM 156 CA ILE A 10 -0.584 1.825 1.224 1.00 0.00 C ATOM 157 C ILE A 10 0.273 0.576 1.623 1.00 0.00 C ATOM 158 O ILE A 10 1.471 0.700 1.891 1.00 0.00 O ATOM 159 CB ILE A 10 -1.508 2.402 2.341 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.937 3.855 1.999 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.993 2.292 3.786 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.165 4.358 2.753 1.00 0.00 C ATOM 0 H ILE A 10 -2.433 1.913 0.195 1.00 0.00 H new ATOM 0 HA ILE A 10 0.199 2.549 0.996 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.376 1.743 2.336 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.102 4.523 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.135 3.917 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.724 2.728 4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.841 1.243 4.039 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.048 2.827 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.386 5.381 2.447 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.018 3.719 2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.969 4.334 3.825 1.00 0.00 H new ATOM 174 N GLY A 11 -0.382 -0.601 1.637 1.00 0.00 N ATOM 175 CA GLY A 11 0.256 -1.903 1.921 1.00 0.00 C ATOM 176 C GLY A 11 1.420 -2.322 0.984 1.00 0.00 C ATOM 177 O GLY A 11 2.228 -3.162 1.380 1.00 0.00 O ATOM 0 H GLY A 11 -1.382 -0.676 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.632 -1.883 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.512 -2.676 1.878 1.00 0.00 H new ATOM 181 N LYS A 12 1.419 -1.818 -0.266 1.00 0.00 N ATOM 182 CA LYS A 12 2.477 -2.041 -1.282 1.00 0.00 C ATOM 183 C LYS A 12 2.807 -0.723 -2.076 1.00 0.00 C ATOM 184 O LYS A 12 2.965 -0.715 -3.301 1.00 0.00 O ATOM 185 CB LYS A 12 2.200 -3.265 -2.204 1.00 0.00 C ATOM 186 CG LYS A 12 2.213 -4.652 -1.522 1.00 0.00 C ATOM 187 CD LYS A 12 2.028 -5.815 -2.516 1.00 0.00 C ATOM 188 CE LYS A 12 2.048 -7.191 -1.826 1.00 0.00 C ATOM 189 NZ LYS A 12 1.869 -8.284 -2.797 1.00 0.00 N ATOM 0 H LYS A 12 0.662 -1.227 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 12 3.381 -2.309 -0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.228 -3.125 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.944 -3.268 -3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.157 -4.781 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.420 -4.691 -0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.082 -5.691 -3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.818 -5.777 -3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.994 -7.322 -1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.257 -7.235 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.887 -9.197 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.955 -8.172 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.638 -8.256 -3.497 1.00 0.00 H new ATOM 202 N ASP A 13 2.956 0.392 -1.332 1.00 0.00 N ATOM 203 CA ASP A 13 3.322 1.739 -1.832 1.00 0.00 C ATOM 204 C ASP A 13 4.373 2.184 -0.831 1.00 0.00 C ATOM 205 O ASP A 13 5.501 2.434 -1.256 1.00 0.00 O ATOM 206 CB ASP A 13 2.141 2.692 -2.012 1.00 0.00 C ATOM 207 CG ASP A 13 2.418 3.920 -2.884 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.809 4.996 -2.433 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.185 3.675 -4.213 1.00 0.00 O ATOM 0 H ASP A 13 2.819 0.381 -0.321 1.00 0.00 H new ATOM 0 HA ASP A 13 3.702 1.729 -2.853 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.311 2.137 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.816 3.031 -1.028 1.00 0.00 H new ATOM 215 N VAL A 14 3.998 2.384 0.451 1.00 0.00 N ATOM 216 CA VAL A 14 5.007 2.729 1.491 1.00 0.00 C ATOM 217 C VAL A 14 5.331 1.472 2.383 1.00 0.00 C ATOM 218 O VAL A 14 5.371 1.426 3.614 1.00 0.00 O ATOM 219 CB VAL A 14 4.739 4.052 2.217 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.695 5.204 1.202 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.473 4.010 3.092 1.00 0.00 C ATOM 0 H VAL A 14 3.038 2.317 0.789 1.00 0.00 H new ATOM 0 HA VAL A 14 5.947 2.971 0.994 1.00 0.00 H new ATOM 0 HB VAL A 14 5.564 4.223 2.908 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.504 6.142 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.650 5.267 0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.899 5.022 0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.336 4.975 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.606 3.793 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.579 3.232 3.848 1.00 0.00 H new ATOM 231 N TYR A 15 5.608 0.480 1.558 1.00 0.00 N ATOM 232 CA TYR A 15 6.029 -0.896 1.820 1.00 0.00 C ATOM 233 C TYR A 15 6.914 -1.189 0.566 1.00 0.00 C ATOM 234 O TYR A 15 7.993 -1.749 0.753 1.00 0.00 O ATOM 235 CB TYR A 15 4.893 -1.898 2.080 1.00 0.00 C ATOM 236 CG TYR A 15 5.394 -3.341 2.268 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.956 -3.733 3.487 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.427 -4.222 1.181 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.545 -4.987 3.617 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.019 -5.476 1.313 1.00 0.00 C ATOM 241 CZ TYR A 15 6.578 -5.860 2.531 1.00 0.00 C ATOM 242 OH TYR A 15 7.187 -7.084 2.649 1.00 0.00 O ATOM 0 H TYR A 15 5.535 0.636 0.553 1.00 0.00 H new ATOM 0 HA TYR A 15 6.563 -1.014 2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.343 -1.592 2.970 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.192 -1.869 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.933 -3.060 4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.992 -3.929 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.977 -5.284 4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.045 -6.152 0.471 1.00 0.00 H new ATOM 0 HH TYR A 15 7.118 -7.567 1.799 1.00 0.00 H new ATOM 252 N ASP A 16 6.459 -0.905 -0.693 1.00 0.00 N ATOM 253 CA ASP A 16 7.288 -1.094 -1.907 1.00 0.00 C ATOM 254 C ASP A 16 8.418 -0.018 -1.908 1.00 0.00 C ATOM 255 O ASP A 16 9.567 -0.382 -2.177 1.00 0.00 O ATOM 256 CB ASP A 16 6.426 -1.191 -3.173 1.00 0.00 C ATOM 257 CG ASP A 16 7.176 -1.617 -4.442 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.345 -2.791 -4.766 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.632 -0.541 -5.161 1.00 0.00 O ATOM 0 H ASP A 16 5.524 -0.546 -0.884 1.00 0.00 H new ATOM 0 HA ASP A 16 7.796 -2.059 -1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.620 -1.901 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.962 -0.221 -3.353 1.00 0.00 H new ATOM 265 N LYS A 17 8.114 1.278 -1.632 1.00 0.00 N ATOM 266 CA LYS A 17 9.156 2.331 -1.537 1.00 0.00 C ATOM 267 C LYS A 17 10.025 2.164 -0.220 1.00 0.00 C ATOM 268 O LYS A 17 11.108 2.748 -0.127 1.00 0.00 O ATOM 269 CB LYS A 17 8.540 3.755 -1.616 1.00 0.00 C ATOM 270 CG LYS A 17 7.888 4.167 -2.960 1.00 0.00 C ATOM 271 CD LYS A 17 8.773 4.152 -4.230 1.00 0.00 C ATOM 272 CE LYS A 17 9.948 5.153 -4.282 1.00 0.00 C ATOM 273 NZ LYS A 17 11.140 4.702 -3.538 1.00 0.00 N ATOM 0 H LYS A 17 7.164 1.615 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 17 9.817 2.209 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.786 3.842 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.324 4.476 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.039 3.506 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.489 5.174 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.179 3.147 -4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.132 4.339 -5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.223 5.325 -5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.618 6.110 -3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.993 5.117 -3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.066 5.006 -2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.202 3.665 -3.578 1.00 0.00 H new ATOM 286 N VAL A 18 9.541 1.367 0.774 1.00 0.00 N ATOM 287 CA VAL A 18 10.228 1.048 2.051 1.00 0.00 C ATOM 288 C VAL A 18 11.247 -0.103 1.839 1.00 0.00 C ATOM 289 O VAL A 18 12.420 0.057 2.194 1.00 0.00 O ATOM 290 CB VAL A 18 9.217 0.889 3.237 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.751 0.212 4.504 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.523 2.210 3.620 1.00 0.00 C ATOM 0 H VAL A 18 8.629 0.915 0.702 1.00 0.00 H new ATOM 0 HA VAL A 18 10.836 1.894 2.373 1.00 0.00 H new ATOM 0 HB VAL A 18 8.490 0.197 2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.959 0.161 5.251 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.088 -0.796 4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.586 0.789 4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.835 2.033 4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.273 2.941 3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.969 2.592 2.763 1.00 0.00 H new ATOM 302 N LYS A 19 10.806 -1.248 1.285 1.00 0.00 N ATOM 303 CA LYS A 19 11.687 -2.403 0.972 1.00 0.00 C ATOM 304 C LYS A 19 12.789 -2.097 -0.117 1.00 0.00 C ATOM 305 O LYS A 19 13.731 -2.881 -0.263 1.00 0.00 O ATOM 306 CB LYS A 19 10.746 -3.569 0.559 1.00 0.00 C ATOM 307 CG LYS A 19 11.379 -4.978 0.556 1.00 0.00 C ATOM 308 CD LYS A 19 10.343 -6.087 0.280 1.00 0.00 C ATOM 309 CE LYS A 19 10.958 -7.498 0.302 1.00 0.00 C ATOM 310 NZ LYS A 19 9.939 -8.532 0.050 1.00 0.00 N ATOM 0 H LYS A 19 9.828 -1.404 1.039 1.00 0.00 H new ATOM 0 HA LYS A 19 12.277 -2.663 1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.891 -3.577 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.361 -3.363 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.162 -5.020 -0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.856 -5.161 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.550 -6.030 1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.881 -5.912 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.742 -7.567 -0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.429 -7.677 1.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.385 -9.471 0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.204 -8.481 0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.508 -8.375 -0.883 1.00 0.00 H new