USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 LYS N :NH3+ 177:sc= -1.99 (180deg=-2.22) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= -0.0136 (180deg=-0.198) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0863) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.03) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.864 -15.822 7.365 1.00 0.00 N ATOM 2 CA LYS A 1 7.317 -15.560 5.968 1.00 0.00 C ATOM 3 C LYS A 1 6.127 -15.154 5.095 1.00 0.00 C ATOM 4 O LYS A 1 6.291 -14.680 3.988 1.00 0.00 O ATOM 5 CB LYS A 1 7.906 -16.888 5.489 1.00 0.00 C ATOM 6 CG LYS A 1 6.825 -17.970 5.526 1.00 0.00 C ATOM 7 CD LYS A 1 6.962 -18.786 6.812 1.00 0.00 C ATOM 8 CE LYS A 1 7.995 -19.897 6.605 1.00 0.00 C ATOM 9 NZ LYS A 1 8.311 -20.387 7.976 1.00 0.00 N ATOM 0 H1 LYS A 1 7.670 -16.146 7.936 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.478 -14.947 7.775 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.127 -16.556 7.359 1.00 0.00 H new ATOM 0 HA LYS A 1 8.043 -14.748 5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.294 -16.781 4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.745 -17.175 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.837 -17.513 5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.919 -18.622 4.658 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.268 -18.139 7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.999 -19.217 7.086 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.595 -20.697 5.982 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.887 -19.519 6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.014 -21.151 7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.696 -19.605 8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.444 -20.747 8.424 1.00 0.00 H new ATOM 25 N TRP A 2 4.931 -15.336 5.584 1.00 0.00 N ATOM 26 CA TRP A 2 3.732 -14.958 4.782 1.00 0.00 C ATOM 27 C TRP A 2 3.026 -13.758 5.420 1.00 0.00 C ATOM 28 O TRP A 2 2.343 -13.002 4.757 1.00 0.00 O ATOM 29 CB TRP A 2 2.828 -16.191 4.814 1.00 0.00 C ATOM 30 CG TRP A 2 2.293 -16.379 6.198 1.00 0.00 C ATOM 31 CD1 TRP A 2 1.238 -15.713 6.721 1.00 0.00 C ATOM 32 CD2 TRP A 2 2.767 -17.279 7.241 1.00 0.00 C ATOM 33 NE1 TRP A 2 1.035 -16.146 8.019 1.00 0.00 N ATOM 34 CE2 TRP A 2 1.951 -17.112 8.386 1.00 0.00 C ATOM 35 CE3 TRP A 2 3.814 -18.215 7.306 1.00 0.00 C ATOM 36 CZ2 TRP A 2 2.167 -17.846 9.552 1.00 0.00 C ATOM 37 CZ3 TRP A 2 4.035 -18.956 8.478 1.00 0.00 C ATOM 38 CH2 TRP A 2 3.213 -18.772 9.599 1.00 0.00 C ATOM 0 H TRP A 2 4.732 -15.730 6.504 1.00 0.00 H new ATOM 0 HA TRP A 2 3.991 -14.669 3.763 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.006 -16.072 4.108 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.388 -17.074 4.506 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.650 -14.965 6.209 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.298 -15.794 8.631 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.453 -18.365 6.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.531 -17.700 10.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 4.843 -19.672 8.516 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.388 -19.345 10.498 1.00 0.00 H new ATOM 49 N LYS A 3 3.187 -13.576 6.702 1.00 0.00 N ATOM 50 CA LYS A 3 2.526 -12.424 7.382 1.00 0.00 C ATOM 51 C LYS A 3 3.216 -11.115 6.990 1.00 0.00 C ATOM 52 O LYS A 3 2.790 -10.040 7.365 1.00 0.00 O ATOM 53 CB LYS A 3 2.695 -12.696 8.877 1.00 0.00 C ATOM 54 CG LYS A 3 2.303 -11.450 9.672 1.00 0.00 C ATOM 55 CD LYS A 3 1.601 -11.871 10.966 1.00 0.00 C ATOM 56 CE LYS A 3 2.572 -11.737 12.142 1.00 0.00 C ATOM 57 NZ LYS A 3 2.382 -12.980 12.941 1.00 0.00 N ATOM 0 H LYS A 3 3.747 -14.175 7.309 1.00 0.00 H new ATOM 0 HA LYS A 3 1.477 -12.325 7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.074 -13.541 9.176 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.728 -12.968 9.093 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.189 -10.859 9.902 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.644 -10.818 9.077 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.722 -11.249 11.134 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.252 -12.900 10.884 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.601 -11.644 11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.354 -10.849 12.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.015 -12.962 13.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.395 -13.038 13.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.604 -13.808 12.352 1.00 0.00 H new ATOM 71 N LEU A 4 4.277 -11.200 6.240 1.00 0.00 N ATOM 72 CA LEU A 4 5.000 -9.966 5.819 1.00 0.00 C ATOM 73 C LEU A 4 4.188 -9.224 4.763 1.00 0.00 C ATOM 74 O LEU A 4 4.396 -8.057 4.498 1.00 0.00 O ATOM 75 CB LEU A 4 6.315 -10.470 5.222 1.00 0.00 C ATOM 76 CG LEU A 4 7.297 -10.896 6.325 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.200 -9.717 6.688 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.548 -11.363 7.581 1.00 0.00 C ATOM 0 H LEU A 4 4.678 -12.074 5.898 1.00 0.00 H new ATOM 0 HA LEU A 4 5.163 -9.274 6.645 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.118 -11.314 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.765 -9.686 4.613 1.00 0.00 H new ATOM 0 HG LEU A 4 7.895 -11.726 5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.896 -10.019 7.470 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.759 -9.402 5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.590 -8.888 7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.267 -11.658 8.345 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.930 -10.549 7.960 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.914 -12.214 7.331 1.00 0.00 H new ATOM 90 N PHE A 5 3.267 -9.907 4.158 1.00 0.00 N ATOM 91 CA PHE A 5 2.423 -9.271 3.104 1.00 0.00 C ATOM 92 C PHE A 5 1.603 -8.122 3.692 1.00 0.00 C ATOM 93 O PHE A 5 0.999 -7.347 2.977 1.00 0.00 O ATOM 94 CB PHE A 5 1.505 -10.389 2.608 1.00 0.00 C ATOM 95 CG PHE A 5 1.274 -10.229 1.125 1.00 0.00 C ATOM 96 CD1 PHE A 5 0.443 -9.207 0.651 1.00 0.00 C ATOM 97 CD2 PHE A 5 1.894 -11.102 0.224 1.00 0.00 C ATOM 98 CE1 PHE A 5 0.230 -9.059 -0.724 1.00 0.00 C ATOM 99 CE2 PHE A 5 1.681 -10.954 -1.153 1.00 0.00 C ATOM 100 CZ PHE A 5 0.850 -9.932 -1.626 1.00 0.00 C ATOM 0 H PHE A 5 3.056 -10.887 4.346 1.00 0.00 H new ATOM 0 HA PHE A 5 3.022 -8.845 2.299 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.953 -11.361 2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.555 -10.357 3.141 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.034 -8.533 1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.536 -11.889 0.590 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.413 -8.272 -1.089 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.158 -11.628 -1.849 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.687 -9.817 -2.687 1.00 0.00 H new ATOM 110 N LYS A 6 1.577 -8.007 4.986 1.00 0.00 N ATOM 111 CA LYS A 6 0.796 -6.906 5.623 1.00 0.00 C ATOM 112 C LYS A 6 1.588 -5.596 5.572 1.00 0.00 C ATOM 113 O LYS A 6 1.173 -4.588 6.107 1.00 0.00 O ATOM 114 CB LYS A 6 0.587 -7.352 7.071 1.00 0.00 C ATOM 115 CG LYS A 6 -0.884 -7.712 7.287 1.00 0.00 C ATOM 116 CD LYS A 6 -1.363 -7.129 8.617 1.00 0.00 C ATOM 117 CE LYS A 6 -0.965 -8.067 9.759 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.515 -7.166 10.857 1.00 0.00 N ATOM 0 H LYS A 6 2.062 -8.627 5.635 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.150 -6.724 5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.219 -8.212 7.293 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.882 -6.555 7.754 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.489 -7.322 6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.008 -8.795 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.925 -6.143 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.445 -6.998 8.600 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.806 -8.684 10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.169 -8.746 9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.225 -7.736 11.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.291 -6.596 10.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.296 -6.536 11.132 1.00 0.00 H new ATOM 132 N LYS A 7 2.726 -5.604 4.932 1.00 0.00 N ATOM 133 CA LYS A 7 3.543 -4.359 4.847 1.00 0.00 C ATOM 134 C LYS A 7 2.789 -3.287 4.055 1.00 0.00 C ATOM 135 O LYS A 7 2.529 -2.208 4.547 1.00 0.00 O ATOM 136 CB LYS A 7 4.818 -4.771 4.112 1.00 0.00 C ATOM 137 CG LYS A 7 5.629 -5.726 4.989 1.00 0.00 C ATOM 138 CD LYS A 7 6.704 -4.941 5.743 1.00 0.00 C ATOM 139 CE LYS A 7 8.024 -5.714 5.704 1.00 0.00 C ATOM 140 NZ LYS A 7 8.548 -5.512 4.326 1.00 0.00 N ATOM 0 H LYS A 7 3.125 -6.418 4.465 1.00 0.00 H new ATOM 0 HA LYS A 7 3.758 -3.937 5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.566 -5.254 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.412 -3.889 3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.972 -6.234 5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.092 -6.497 4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.833 -3.957 5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.395 -4.781 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.723 -5.339 6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.868 -6.772 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.679 -6.435 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.871 -4.945 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.460 -5.015 4.371 1.00 0.00 H new ATOM 154 N ILE A 8 2.436 -3.577 2.833 1.00 0.00 N ATOM 155 CA ILE A 8 1.698 -2.575 2.012 1.00 0.00 C ATOM 156 C ILE A 8 0.211 -2.937 1.961 1.00 0.00 C ATOM 157 O ILE A 8 -0.189 -3.830 1.241 1.00 0.00 O ATOM 158 CB ILE A 8 2.331 -2.660 0.619 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.636 -1.859 0.605 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.371 -2.081 -0.424 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.520 -2.295 1.775 1.00 0.00 C ATOM 0 H ILE A 8 2.626 -4.464 2.367 1.00 0.00 H new ATOM 0 HA ILE A 8 1.764 -1.567 2.422 1.00 0.00 H new ATOM 0 HB ILE A 8 2.536 -3.704 0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.160 -2.016 -0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.421 -0.793 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.826 -2.144 -1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.440 -2.648 -0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.162 -1.038 -0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.448 -1.723 1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.996 -2.116 2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.747 -3.357 1.683 1.00 0.00 H new ATOM 173 N PRO A 9 -0.560 -2.223 2.737 1.00 0.00 N ATOM 174 CA PRO A 9 -2.021 -2.462 2.793 1.00 0.00 C ATOM 175 C PRO A 9 -2.723 -1.870 1.567 1.00 0.00 C ATOM 176 O PRO A 9 -3.935 -1.822 1.503 1.00 0.00 O ATOM 177 CB PRO A 9 -2.452 -1.737 4.065 1.00 0.00 C ATOM 178 CG PRO A 9 -1.420 -0.674 4.283 1.00 0.00 C ATOM 179 CD PRO A 9 -0.140 -1.137 3.629 1.00 0.00 C ATOM 0 HA PRO A 9 -2.275 -3.522 2.798 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.446 -1.303 3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.497 -2.422 4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.749 0.272 3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.265 -0.504 5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.338 -0.329 3.075 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.581 -1.486 4.368 1.00 0.00 H new ATOM 187 N LYS A 10 -1.981 -1.426 0.588 1.00 0.00 N ATOM 188 CA LYS A 10 -2.627 -0.854 -0.627 1.00 0.00 C ATOM 189 C LYS A 10 -3.783 -1.754 -1.071 1.00 0.00 C ATOM 190 O LYS A 10 -4.716 -1.318 -1.714 1.00 0.00 O ATOM 191 CB LYS A 10 -1.530 -0.830 -1.690 1.00 0.00 C ATOM 192 CG LYS A 10 -1.918 0.145 -2.803 1.00 0.00 C ATOM 193 CD LYS A 10 -1.345 1.529 -2.492 1.00 0.00 C ATOM 194 CE LYS A 10 -0.692 2.107 -3.749 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.829 2.476 -4.638 1.00 0.00 N ATOM 0 H LYS A 10 -0.961 -1.435 0.577 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.039 0.139 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.582 -0.529 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.386 -1.829 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.539 -0.210 -3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.003 0.200 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.137 2.192 -2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.612 1.458 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.079 2.976 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.039 1.376 -4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.477 3.045 -5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.279 1.612 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.526 3.028 -4.099 1.00 0.00 H new ATOM 209 N PHE A 11 -3.729 -3.011 -0.718 1.00 0.00 N ATOM 210 CA PHE A 11 -4.818 -3.945 -1.101 1.00 0.00 C ATOM 211 C PHE A 11 -6.109 -3.512 -0.407 1.00 0.00 C ATOM 212 O PHE A 11 -7.083 -3.145 -1.033 1.00 0.00 O ATOM 213 CB PHE A 11 -4.325 -5.312 -0.589 1.00 0.00 C ATOM 214 CG PHE A 11 -5.425 -6.042 0.155 1.00 0.00 C ATOM 215 CD1 PHE A 11 -6.625 -6.349 -0.496 1.00 0.00 C ATOM 216 CD2 PHE A 11 -5.240 -6.408 1.495 1.00 0.00 C ATOM 217 CE1 PHE A 11 -7.641 -7.023 0.191 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.258 -7.082 2.182 1.00 0.00 C ATOM 219 CZ PHE A 11 -7.458 -7.390 1.529 1.00 0.00 C ATOM 0 H PHE A 11 -2.972 -3.429 -0.178 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.031 -3.971 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.985 -5.918 -1.429 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.468 -5.170 0.069 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.767 -6.066 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.314 -6.171 1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.567 -7.260 -0.312 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.117 -7.364 3.215 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.242 -7.911 2.058 1.00 0.00 H new ATOM 229 N LEU A 12 -6.104 -3.563 0.890 1.00 0.00 N ATOM 230 CA LEU A 12 -7.314 -3.165 1.662 1.00 0.00 C ATOM 231 C LEU A 12 -7.522 -1.651 1.583 1.00 0.00 C ATOM 232 O LEU A 12 -8.489 -1.120 2.091 1.00 0.00 O ATOM 233 CB LEU A 12 -7.038 -3.607 3.105 1.00 0.00 C ATOM 234 CG LEU A 12 -5.761 -2.942 3.630 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.040 -1.475 3.947 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.305 -3.660 4.902 1.00 0.00 C ATOM 0 H LEU A 12 -5.311 -3.865 1.456 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.221 -3.625 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.882 -3.342 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.935 -4.691 3.147 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.980 -3.005 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.131 -1.004 4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.369 -0.963 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.820 -1.409 4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.397 -3.190 5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.088 -3.594 5.657 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.105 -4.708 4.677 1.00 0.00 H new ATOM 248 N HIS A 13 -6.625 -0.949 0.944 1.00 0.00 N ATOM 249 CA HIS A 13 -6.780 0.529 0.832 1.00 0.00 C ATOM 250 C HIS A 13 -7.973 0.863 -0.066 1.00 0.00 C ATOM 251 O HIS A 13 -8.665 1.840 0.142 1.00 0.00 O ATOM 252 CB HIS A 13 -5.477 1.021 0.202 1.00 0.00 C ATOM 253 CG HIS A 13 -4.887 2.104 1.061 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.443 3.370 1.140 1.00 0.00 N ATOM 255 CD2 HIS A 13 -3.791 2.125 1.888 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.689 4.094 1.986 1.00 0.00 C ATOM 257 NE2 HIS A 13 -3.668 3.382 2.471 1.00 0.00 N ATOM 0 H HIS A 13 -5.794 -1.334 0.496 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.965 1.001 1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.773 0.195 0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.666 1.400 -0.802 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.125 1.292 2.060 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.885 5.125 2.242 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.952 3.693 3.128 1.00 0.00 H new ATOM 265 N SER A 14 -8.221 0.056 -1.062 1.00 0.00 N ATOM 266 CA SER A 14 -9.374 0.326 -1.968 1.00 0.00 C ATOM 267 C SER A 14 -10.679 -0.072 -1.282 1.00 0.00 C ATOM 268 O SER A 14 -11.757 0.289 -1.709 1.00 0.00 O ATOM 269 CB SER A 14 -9.125 -0.542 -3.200 1.00 0.00 C ATOM 270 OG SER A 14 -8.365 0.195 -4.148 1.00 0.00 O ATOM 0 H SER A 14 -7.676 -0.777 -1.287 1.00 0.00 H new ATOM 0 HA SER A 14 -9.459 1.381 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.593 -1.450 -2.917 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.074 -0.851 -3.639 1.00 0.00 H new ATOM 0 HG SER A 14 -8.202 -0.360 -4.939 1.00 0.00 H new ATOM 276 N ALA A 15 -10.582 -0.807 -0.213 1.00 0.00 N ATOM 277 CA ALA A 15 -11.809 -1.230 0.519 1.00 0.00 C ATOM 278 C ALA A 15 -12.325 -0.073 1.377 1.00 0.00 C ATOM 279 O ALA A 15 -13.460 -0.063 1.807 1.00 0.00 O ATOM 280 CB ALA A 15 -11.361 -2.396 1.401 1.00 0.00 C ATOM 0 H ALA A 15 -9.704 -1.135 0.188 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.618 -1.518 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.211 -2.766 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.970 -3.197 0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.582 -2.057 2.084 1.00 0.00 H new ATOM 286 N LYS A 16 -11.495 0.902 1.624 1.00 0.00 N ATOM 287 CA LYS A 16 -11.931 2.062 2.450 1.00 0.00 C ATOM 288 C LYS A 16 -12.933 2.916 1.670 1.00 0.00 C ATOM 289 O LYS A 16 -13.624 3.746 2.226 1.00 0.00 O ATOM 290 CB LYS A 16 -10.652 2.855 2.724 1.00 0.00 C ATOM 291 CG LYS A 16 -10.211 2.631 4.171 1.00 0.00 C ATOM 292 CD LYS A 16 -10.488 3.895 4.988 1.00 0.00 C ATOM 293 CE LYS A 16 -11.291 3.530 6.239 1.00 0.00 C ATOM 294 NZ LYS A 16 -12.717 3.620 5.819 1.00 0.00 N ATOM 0 H LYS A 16 -10.533 0.945 1.289 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.424 1.752 3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.864 2.541 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.825 3.916 2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.746 1.783 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.149 2.388 4.206 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.549 4.370 5.272 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.041 4.616 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.045 2.527 6.588 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.077 4.215 7.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.302 3.035 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.033 4.609 5.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.813 3.279 4.841 1.00 0.00 H new ATOM 308 N LYS A 17 -13.018 2.718 0.382 1.00 0.00 N ATOM 309 CA LYS A 17 -13.975 3.521 -0.432 1.00 0.00 C ATOM 310 C LYS A 17 -15.365 2.879 -0.402 1.00 0.00 C ATOM 311 O LYS A 17 -16.282 3.332 -1.056 1.00 0.00 O ATOM 312 CB LYS A 17 -13.402 3.498 -1.850 1.00 0.00 C ATOM 313 CG LYS A 17 -13.019 4.919 -2.268 1.00 0.00 C ATOM 314 CD LYS A 17 -13.350 5.121 -3.748 1.00 0.00 C ATOM 315 CE LYS A 17 -12.156 5.765 -4.458 1.00 0.00 C ATOM 316 NZ LYS A 17 -12.476 5.670 -5.909 1.00 0.00 N ATOM 0 H LYS A 17 -12.468 2.037 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.089 4.537 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.528 2.848 -1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.136 3.089 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.558 5.646 -1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.956 5.086 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.589 4.164 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.232 5.754 -3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.025 6.802 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.228 5.243 -4.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.703 6.091 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.588 4.671 -6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.360 6.181 -6.104 1.00 0.00 H new ATOM 330 N PHE A 18 -15.528 1.826 0.355 1.00 0.00 N ATOM 331 CA PHE A 18 -16.860 1.158 0.428 1.00 0.00 C ATOM 332 C PHE A 18 -17.856 2.063 1.168 1.00 0.00 C ATOM 333 O PHE A 18 -19.048 1.831 1.142 1.00 0.00 O ATOM 334 CB PHE A 18 -16.591 -0.163 1.181 1.00 0.00 C ATOM 335 CG PHE A 18 -17.509 -0.316 2.377 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.757 -0.935 2.226 1.00 0.00 C ATOM 337 CD2 PHE A 18 -17.112 0.160 3.631 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.606 -1.076 3.331 1.00 0.00 C ATOM 339 CE2 PHE A 18 -17.960 0.018 4.736 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.207 -0.600 4.585 1.00 0.00 C ATOM 0 H PHE A 18 -14.797 1.400 0.925 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.304 0.965 -0.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.731 -1.005 0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.553 -0.190 1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.064 -1.303 1.258 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.150 0.638 3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.568 -1.552 3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -17.652 0.385 5.704 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.862 -0.710 5.437 1.00 0.00 H new HETATM 350 N NH2 A 19 -17.410 3.095 1.830 1.00 0.00 N TER 353 NH2 A 19