USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.836 K(o=-0.84,f=-3.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 143:sc= -1.18 (180deg=-2.89!) USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.621 (180deg=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.300 14.916 -2.892 1.00 0.00 N ATOM 2 CA PRO A 1 -1.085 14.701 -4.347 1.00 0.00 C ATOM 3 C PRO A 1 -2.325 15.063 -5.166 1.00 0.00 C ATOM 4 O PRO A 1 -2.245 15.832 -6.124 1.00 0.00 O ATOM 5 CB PRO A 1 -0.720 13.232 -4.548 1.00 0.00 C ATOM 6 CG PRO A 1 -0.850 12.627 -3.190 1.00 0.00 C ATOM 7 CD PRO A 1 -0.718 13.758 -2.198 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.295 15.000 -2.682 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.856 15.782 -2.585 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.283 15.351 -4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -1.388 12.751 -5.263 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.293 13.124 -4.936 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.812 12.126 -3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.078 11.875 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.250 13.540 -1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.324 13.935 -1.932 1.00 0.00 H new ATOM 17 N LEU A 2 -3.468 14.507 -4.778 1.00 0.00 N ATOM 18 CA LEU A 2 -4.723 14.773 -5.468 1.00 0.00 C ATOM 19 C LEU A 2 -5.677 15.531 -4.529 1.00 0.00 C ATOM 20 O LEU A 2 -5.365 16.642 -4.101 1.00 0.00 O ATOM 21 CB LEU A 2 -5.332 13.450 -5.975 1.00 0.00 C ATOM 22 CG LEU A 2 -4.341 12.299 -6.154 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.063 11.626 -4.816 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.877 11.292 -7.159 1.00 0.00 C ATOM 0 H LEU A 2 -3.550 13.868 -3.987 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.546 15.404 -6.339 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.107 13.135 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.822 13.638 -6.931 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.403 12.702 -6.537 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.356 10.809 -4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.640 12.354 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.993 11.233 -4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.161 10.479 -7.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.826 10.892 -6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.029 11.783 -8.120 1.00 0.00 H new ATOM 36 N SER A 3 -6.816 14.933 -4.187 1.00 0.00 N ATOM 37 CA SER A 3 -7.768 15.555 -3.283 1.00 0.00 C ATOM 38 C SER A 3 -8.233 14.530 -2.255 1.00 0.00 C ATOM 39 O SER A 3 -8.786 14.877 -1.212 1.00 0.00 O ATOM 40 CB SER A 3 -8.966 16.107 -4.059 1.00 0.00 C ATOM 41 OG SER A 3 -9.416 17.329 -3.501 1.00 0.00 O ATOM 0 H SER A 3 -7.099 14.014 -4.527 1.00 0.00 H new ATOM 0 HA SER A 3 -7.282 16.386 -2.772 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.688 16.260 -5.102 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.777 15.379 -4.049 1.00 0.00 H new ATOM 0 HG SER A 3 -10.181 17.662 -4.016 1.00 0.00 H new ATOM 47 N ARG A 4 -8.005 13.259 -2.578 1.00 0.00 N ATOM 48 CA ARG A 4 -8.390 12.157 -1.723 1.00 0.00 C ATOM 49 C ARG A 4 -7.168 11.413 -1.216 1.00 0.00 C ATOM 50 O ARG A 4 -7.154 10.876 -0.109 1.00 0.00 O ATOM 51 CB ARG A 4 -9.269 11.207 -2.531 1.00 0.00 C ATOM 52 CG ARG A 4 -8.496 10.202 -3.384 1.00 0.00 C ATOM 53 CD ARG A 4 -9.205 9.939 -4.700 1.00 0.00 C ATOM 54 NE ARG A 4 -10.035 8.735 -4.652 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.292 8.713 -4.212 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.874 9.823 -3.775 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.971 7.574 -4.209 1.00 0.00 N ATOM 0 H ARG A 4 -7.547 12.972 -3.443 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.933 12.542 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.917 10.661 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.916 11.795 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.493 10.581 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.383 9.267 -2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.828 10.797 -4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.466 9.837 -5.494 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.626 7.858 -4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.358 10.703 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.837 9.796 -3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.531 6.717 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.934 7.555 -3.872 1.00 0.00 H new ATOM 71 N GLY A 5 -6.163 11.360 -2.067 1.00 0.00 N ATOM 72 CA GLY A 5 -4.949 10.650 -1.747 1.00 0.00 C ATOM 73 C GLY A 5 -5.044 9.212 -2.196 1.00 0.00 C ATOM 74 O GLY A 5 -4.550 8.309 -1.521 1.00 0.00 O ATOM 0 H GLY A 5 -6.167 11.802 -2.986 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.100 11.133 -2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.769 10.691 -0.673 1.00 0.00 H new ATOM 78 N LYS A 6 -5.689 8.999 -3.347 1.00 0.00 N ATOM 79 CA LYS A 6 -5.857 7.657 -3.888 1.00 0.00 C ATOM 80 C LYS A 6 -4.525 6.994 -4.136 1.00 0.00 C ATOM 81 O LYS A 6 -4.447 5.777 -4.285 1.00 0.00 O ATOM 82 CB LYS A 6 -6.676 7.657 -5.153 1.00 0.00 C ATOM 83 CG LYS A 6 -6.282 8.731 -6.153 1.00 0.00 C ATOM 84 CD LYS A 6 -7.054 8.591 -7.457 1.00 0.00 C ATOM 85 CE LYS A 6 -6.146 8.750 -8.667 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.002 7.475 -9.423 1.00 0.00 N ATOM 0 H LYS A 6 -6.100 9.739 -3.916 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.398 7.084 -3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.585 6.681 -5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.726 7.788 -4.892 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.468 9.715 -5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.213 8.668 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.538 7.615 -7.491 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.845 9.340 -7.494 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.550 9.519 -9.325 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.164 9.092 -8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.376 7.625 -10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.593 6.748 -8.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.936 7.161 -9.756 1.00 0.00 H new ATOM 100 N LYS A 7 -3.465 7.787 -4.114 1.00 0.00 N ATOM 101 CA LYS A 7 -2.125 7.251 -4.260 1.00 0.00 C ATOM 102 C LYS A 7 -1.958 6.120 -3.259 1.00 0.00 C ATOM 103 O LYS A 7 -1.130 5.225 -3.409 1.00 0.00 O ATOM 104 CB LYS A 7 -1.092 8.331 -3.981 1.00 0.00 C ATOM 105 CG LYS A 7 -1.404 9.186 -2.760 1.00 0.00 C ATOM 106 CD LYS A 7 -0.792 8.599 -1.502 1.00 0.00 C ATOM 107 CE LYS A 7 -1.596 8.970 -0.266 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.160 10.270 0.313 1.00 0.00 N ATOM 0 H LYS A 7 -3.508 8.799 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.980 6.889 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.118 7.861 -3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.013 8.978 -4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.024 10.196 -2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.484 9.267 -2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.742 7.514 -1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.232 8.957 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.654 9.025 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.491 8.186 0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.733 10.485 1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.158 10.211 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.284 11.024 -0.393 1.00 0.00 H new ATOM 122 N TRP A 8 -2.799 6.194 -2.243 1.00 0.00 N ATOM 123 CA TRP A 8 -2.842 5.203 -1.178 1.00 0.00 C ATOM 124 C TRP A 8 -3.518 3.963 -1.686 1.00 0.00 C ATOM 125 O TRP A 8 -3.067 2.858 -1.428 1.00 0.00 O ATOM 126 CB TRP A 8 -3.599 5.714 0.055 1.00 0.00 C ATOM 127 CG TRP A 8 -5.080 5.439 0.015 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.952 5.918 -0.901 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.853 4.626 0.909 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.222 5.486 -0.640 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.193 4.694 0.477 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.551 3.858 2.034 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.222 4.027 1.134 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.571 3.196 2.684 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.892 3.288 2.236 1.00 0.00 C ATOM 0 H TRP A 8 -3.477 6.948 -2.131 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.815 4.992 -0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.177 5.251 0.947 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.441 6.788 0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.681 6.557 -1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.053 5.715 -1.186 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.534 3.783 2.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.243 4.091 0.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.346 2.596 3.554 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.669 2.764 2.772 1.00 0.00 H new ATOM 146 N THR A 9 -4.601 4.182 -2.431 1.00 0.00 N ATOM 147 CA THR A 9 -5.381 3.103 -3.009 1.00 0.00 C ATOM 148 C THR A 9 -4.445 2.201 -3.760 1.00 0.00 C ATOM 149 O THR A 9 -4.647 1.003 -3.850 1.00 0.00 O ATOM 150 CB THR A 9 -6.470 3.655 -3.932 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.745 3.182 -3.540 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.271 3.286 -5.385 1.00 0.00 C ATOM 0 H THR A 9 -4.957 5.113 -2.647 1.00 0.00 H new ATOM 0 HA THR A 9 -5.883 2.541 -2.221 1.00 0.00 H new ATOM 0 HB THR A 9 -6.403 4.739 -3.839 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.428 3.547 -4.141 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.079 3.710 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.317 3.681 -5.733 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.274 2.201 -5.489 1.00 0.00 H new ATOM 160 N GLU A 10 -3.386 2.802 -4.241 1.00 0.00 N ATOM 161 CA GLU A 10 -2.342 2.089 -4.928 1.00 0.00 C ATOM 162 C GLU A 10 -1.880 0.938 -4.052 1.00 0.00 C ATOM 163 O GLU A 10 -1.606 -0.166 -4.524 1.00 0.00 O ATOM 164 CB GLU A 10 -1.212 3.090 -5.192 1.00 0.00 C ATOM 165 CG GLU A 10 0.118 2.754 -4.518 1.00 0.00 C ATOM 166 CD GLU A 10 0.933 1.721 -5.277 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.448 0.583 -5.443 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.063 2.048 -5.694 1.00 0.00 O ATOM 0 H GLU A 10 -3.224 3.806 -4.166 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.681 1.670 -5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.050 3.157 -6.268 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.534 4.076 -4.856 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.706 3.666 -4.415 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.076 2.385 -3.511 1.00 0.00 H new ATOM 175 N LYS A 11 -1.821 1.225 -2.764 1.00 0.00 N ATOM 176 CA LYS A 11 -1.418 0.264 -1.770 1.00 0.00 C ATOM 177 C LYS A 11 -2.497 -0.742 -1.513 1.00 0.00 C ATOM 178 O LYS A 11 -2.226 -1.886 -1.174 1.00 0.00 O ATOM 179 CB LYS A 11 -1.130 0.973 -0.486 1.00 0.00 C ATOM 180 CG LYS A 11 -0.132 2.084 -0.655 1.00 0.00 C ATOM 181 CD LYS A 11 -0.159 3.058 0.516 1.00 0.00 C ATOM 182 CE LYS A 11 -1.076 2.576 1.636 1.00 0.00 C ATOM 183 NZ LYS A 11 -0.916 3.384 2.877 1.00 0.00 N ATOM 0 H LYS A 11 -2.055 2.141 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.533 -0.251 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.057 1.380 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.752 0.257 0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.868 1.661 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.342 2.622 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.851 3.187 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.494 4.035 0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.112 2.626 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.862 1.530 1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.557 3.023 3.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.067 3.316 3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.145 4.378 2.676 1.00 0.00 H new ATOM 197 N LEU A 12 -3.722 -0.333 -1.686 1.00 0.00 N ATOM 198 CA LEU A 12 -4.814 -1.247 -1.477 1.00 0.00 C ATOM 199 C LEU A 12 -5.113 -1.867 -2.792 1.00 0.00 C ATOM 200 O LEU A 12 -5.444 -3.048 -2.895 1.00 0.00 O ATOM 201 CB LEU A 12 -6.047 -0.650 -0.846 1.00 0.00 C ATOM 202 CG LEU A 12 -6.025 0.822 -0.496 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.722 0.992 0.817 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.613 1.378 -0.422 1.00 0.00 C ATOM 0 H LEU A 12 -3.989 0.611 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.501 -1.985 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.884 -0.820 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.258 -1.207 0.067 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.533 1.380 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.722 2.046 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.750 0.640 0.732 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.203 0.414 1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.652 2.437 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.050 0.842 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.122 1.254 -1.387 1.00 0.00 H new ATOM 216 N ALA A 13 -4.849 -1.094 -3.824 1.00 0.00 N ATOM 217 CA ALA A 13 -4.952 -1.620 -5.148 1.00 0.00 C ATOM 218 C ALA A 13 -4.011 -2.809 -5.184 1.00 0.00 C ATOM 219 O ALA A 13 -4.113 -3.685 -6.043 1.00 0.00 O ATOM 220 CB ALA A 13 -4.587 -0.578 -6.195 1.00 0.00 C ATOM 0 H ALA A 13 -4.567 -0.116 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.974 -1.915 -5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.677 -1.015 -7.190 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.261 0.274 -6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.561 -0.246 -6.036 1.00 0.00 H new ATOM 226 N ARG A 14 -3.097 -2.837 -4.191 1.00 0.00 N ATOM 227 CA ARG A 14 -2.150 -3.928 -4.067 1.00 0.00 C ATOM 228 C ARG A 14 -2.406 -4.731 -2.790 1.00 0.00 C ATOM 229 O ARG A 14 -1.907 -5.846 -2.644 1.00 0.00 O ATOM 230 CB ARG A 14 -0.749 -3.361 -4.002 1.00 0.00 C ATOM 231 CG ARG A 14 -0.594 -2.458 -2.804 1.00 0.00 C ATOM 232 CD ARG A 14 0.571 -2.847 -1.935 1.00 0.00 C ATOM 233 NE ARG A 14 1.786 -3.103 -2.711 1.00 0.00 N ATOM 234 CZ ARG A 14 2.408 -2.187 -3.457 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.954 -0.939 -3.517 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.494 -2.521 -4.140 1.00 0.00 N ATOM 0 H ARG A 14 -3.007 -2.115 -3.476 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.265 -4.584 -4.930 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.025 -4.174 -3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.534 -2.804 -4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.463 -1.430 -3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.509 -2.485 -2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.764 -2.052 -1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.313 -3.739 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 14 2.183 -4.042 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.122 -0.673 -2.990 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.437 -0.247 -4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.852 -3.475 -4.095 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.972 -1.824 -4.711 1.00 0.00 H new ATOM 250 N PHE A 15 -3.157 -4.148 -1.847 1.00 0.00 N ATOM 251 CA PHE A 15 -3.418 -4.828 -0.576 1.00 0.00 C ATOM 252 C PHE A 15 -4.904 -5.048 -0.322 1.00 0.00 C ATOM 253 O PHE A 15 -5.301 -6.115 0.138 1.00 0.00 O ATOM 254 CB PHE A 15 -2.733 -4.083 0.595 1.00 0.00 C ATOM 255 CG PHE A 15 -3.337 -2.786 1.042 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.658 -2.686 1.430 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.547 -1.651 1.104 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.170 -1.503 1.867 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.053 -0.466 1.525 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.371 -0.380 1.917 1.00 0.00 C ATOM 0 H PHE A 15 -3.586 -3.227 -1.938 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.978 -5.823 -0.645 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.709 -4.755 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.698 -3.891 0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.294 -3.558 1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.509 -1.711 0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.203 -1.444 2.175 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.423 0.411 1.553 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.776 0.560 2.261 1.00 0.00 H new ATOM 270 N GLN A 16 -5.695 -4.021 -0.619 1.00 0.00 N ATOM 271 CA GLN A 16 -7.148 -3.989 -0.441 1.00 0.00 C ATOM 272 C GLN A 16 -7.702 -5.311 0.054 1.00 0.00 C ATOM 273 O GLN A 16 -8.614 -5.900 -0.526 1.00 0.00 O ATOM 274 CB GLN A 16 -7.800 -3.598 -1.764 1.00 0.00 C ATOM 275 CG GLN A 16 -7.669 -4.654 -2.852 1.00 0.00 C ATOM 276 CD GLN A 16 -8.023 -4.121 -4.226 1.00 0.00 C ATOM 277 OE1 GLN A 16 -7.802 -2.948 -4.526 1.00 0.00 O ATOM 278 NE2 GLN A 16 -8.577 -4.984 -5.071 1.00 0.00 N ATOM 0 H GLN A 16 -5.329 -3.151 -1.006 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.379 -3.250 0.326 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.857 -3.398 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.353 -2.669 -2.117 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.647 -5.032 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.318 -5.497 -2.615 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.742 -5.948 -4.780 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.837 -4.683 -6.010 1.00 0.00 H new ATOM 287 N ARG A 17 -7.116 -5.747 1.148 1.00 0.00 N ATOM 288 CA ARG A 17 -7.497 -6.999 1.797 1.00 0.00 C ATOM 289 C ARG A 17 -8.766 -6.833 2.623 1.00 0.00 C ATOM 290 O ARG A 17 -9.425 -7.812 2.969 1.00 0.00 O ATOM 291 CB ARG A 17 -6.367 -7.503 2.692 1.00 0.00 C ATOM 292 CG ARG A 17 -5.696 -6.411 3.511 1.00 0.00 C ATOM 293 CD ARG A 17 -4.381 -5.970 2.886 1.00 0.00 C ATOM 294 NE ARG A 17 -3.271 -6.052 3.833 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.641 -7.184 4.140 1.00 0.00 C ATOM 296 NH1 ARG A 17 -3.007 -8.330 3.578 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.642 -7.171 5.011 1.00 0.00 N ATOM 0 H ARG A 17 -6.361 -5.249 1.619 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.690 -7.730 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.763 -8.260 3.369 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.616 -7.992 2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.365 -5.555 3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.515 -6.774 4.523 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.165 -6.594 2.019 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.476 -4.945 2.526 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.961 -5.192 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.775 -8.347 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.520 -9.194 3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.356 -6.294 5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.159 -8.038 5.246 1.00 0.00 H new ATOM 311 N SER A 18 -9.105 -5.589 2.932 1.00 0.00 N ATOM 312 CA SER A 18 -10.300 -5.296 3.714 1.00 0.00 C ATOM 313 C SER A 18 -11.565 -5.425 2.874 1.00 0.00 C ATOM 314 O SER A 18 -12.664 -5.134 3.346 1.00 0.00 O ATOM 315 CB SER A 18 -10.230 -3.890 4.286 1.00 0.00 C ATOM 316 OG SER A 18 -9.024 -3.682 5.000 1.00 0.00 O ATOM 0 H SER A 18 -8.570 -4.766 2.654 1.00 0.00 H new ATOM 0 HA SER A 18 -10.341 -6.024 4.524 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.306 -3.163 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.080 -3.722 4.947 1.00 0.00 H new ATOM 0 HG SER A 18 -9.007 -2.769 5.354 1.00 0.00 H new ATOM 322 N SER A 19 -11.411 -5.866 1.629 1.00 0.00 N ATOM 323 CA SER A 19 -12.549 -6.037 0.730 1.00 0.00 C ATOM 324 C SER A 19 -13.641 -6.899 1.367 1.00 0.00 C ATOM 325 O SER A 19 -14.757 -6.979 0.853 1.00 0.00 O ATOM 326 CB SER A 19 -12.089 -6.671 -0.583 1.00 0.00 C ATOM 327 OG SER A 19 -12.093 -5.723 -1.637 1.00 0.00 O ATOM 0 H SER A 19 -10.510 -6.112 1.219 1.00 0.00 H new ATOM 0 HA SER A 19 -12.969 -5.051 0.532 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.086 -7.080 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.744 -7.504 -0.837 1.00 0.00 H new ATOM 0 HG SER A 19 -11.793 -6.153 -2.465 1.00 0.00 H new ATOM 333 N ALA A 20 -13.315 -7.541 2.487 1.00 0.00 N ATOM 334 CA ALA A 20 -14.269 -8.394 3.189 1.00 0.00 C ATOM 335 C ALA A 20 -15.583 -7.667 3.440 1.00 0.00 C ATOM 336 O ALA A 20 -16.645 -8.285 3.446 1.00 0.00 O ATOM 337 CB ALA A 20 -13.674 -8.872 4.503 1.00 0.00 C ATOM 0 H ALA A 20 -12.397 -7.486 2.927 1.00 0.00 H new ATOM 0 HA ALA A 20 -14.479 -9.256 2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -14.394 -9.508 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.765 -9.440 4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.436 -8.012 5.129 1.00 0.00 H new ATOM 343 N LYS A 21 -15.472 -6.355 3.661 1.00 0.00 N ATOM 344 CA LYS A 21 -16.599 -5.466 3.948 1.00 0.00 C ATOM 345 C LYS A 21 -17.922 -6.176 3.806 1.00 0.00 C ATOM 346 O LYS A 21 -18.715 -5.929 2.898 1.00 0.00 O ATOM 347 CB LYS A 21 -16.580 -4.257 3.029 1.00 0.00 C ATOM 348 CG LYS A 21 -15.199 -3.654 2.829 1.00 0.00 C ATOM 349 CD LYS A 21 -15.244 -2.455 1.895 1.00 0.00 C ATOM 350 CE LYS A 21 -13.935 -2.282 1.142 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.251 -1.009 1.502 1.00 0.00 N ATOM 0 H LYS A 21 -14.575 -5.870 3.645 1.00 0.00 H new ATOM 0 HA LYS A 21 -16.489 -5.140 4.982 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.983 -4.545 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.243 -3.494 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.790 -3.350 3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.527 -4.409 2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.060 -2.578 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.456 -1.553 2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.276 -3.122 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.128 -2.300 0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.363 -0.929 0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.869 -0.205 1.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.043 -1.003 2.521 1.00 0.00 H new ATOM 365 N LYS A 22 -18.115 -7.062 4.740 1.00 0.00 N ATOM 366 CA LYS A 22 -19.321 -7.880 4.817 1.00 0.00 C ATOM 367 C LYS A 22 -20.375 -7.237 5.718 1.00 0.00 C ATOM 368 O LYS A 22 -21.461 -7.786 5.901 1.00 0.00 O ATOM 369 CB LYS A 22 -18.977 -9.279 5.334 1.00 0.00 C ATOM 370 CG LYS A 22 -19.691 -10.395 4.588 1.00 0.00 C ATOM 371 CD LYS A 22 -20.198 -11.467 5.540 1.00 0.00 C ATOM 372 CE LYS A 22 -19.059 -12.106 6.318 1.00 0.00 C ATOM 373 NZ LYS A 22 -18.739 -11.349 7.559 1.00 0.00 N ATOM 0 H LYS A 22 -17.442 -7.249 5.483 1.00 0.00 H new ATOM 0 HA LYS A 22 -19.736 -7.957 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -17.901 -9.432 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.232 -9.339 6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.528 -9.981 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -19.011 -10.843 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -20.914 -11.028 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -20.730 -12.233 4.976 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.326 -13.130 6.577 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.172 -12.158 5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.488 -12.015 8.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.937 -10.711 7.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.567 -10.791 7.849 1.00 0.00 H new ATOM 387 N LYS A 23 -20.057 -6.069 6.271 1.00 0.00 N ATOM 388 CA LYS A 23 -20.985 -5.359 7.139 1.00 0.00 C ATOM 389 C LYS A 23 -20.987 -3.873 6.806 1.00 0.00 C ATOM 390 O LYS A 23 -20.725 -3.028 7.663 1.00 0.00 O ATOM 391 CB LYS A 23 -20.610 -5.570 8.608 1.00 0.00 C ATOM 392 CG LYS A 23 -20.265 -7.011 8.947 1.00 0.00 C ATOM 393 CD LYS A 23 -18.761 -7.222 9.020 1.00 0.00 C ATOM 394 CE LYS A 23 -18.214 -6.856 10.390 1.00 0.00 C ATOM 395 NZ LYS A 23 -18.025 -5.387 10.538 1.00 0.00 N ATOM 0 H LYS A 23 -19.164 -5.597 6.132 1.00 0.00 H new ATOM 0 HA LYS A 23 -21.986 -5.757 6.975 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -19.759 -4.934 8.852 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -21.440 -5.246 9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -20.718 -7.280 9.901 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -20.690 -7.675 8.194 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -18.527 -8.264 8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -18.270 -6.617 8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.897 -7.214 11.161 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.262 -7.362 10.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.295 -5.201 11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.727 -4.982 9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.921 -4.950 10.835 1.00 0.00 H new ATOM 409 N ARG A 24 -21.285 -3.566 5.551 1.00 0.00 N ATOM 410 CA ARG A 24 -21.326 -2.184 5.087 1.00 0.00 C ATOM 411 C ARG A 24 -19.968 -1.510 5.268 1.00 0.00 C ATOM 412 O ARG A 24 -19.144 -1.584 4.332 1.00 0.00 O ATOM 413 CB ARG A 24 -22.405 -1.404 5.843 1.00 0.00 C ATOM 414 CG ARG A 24 -23.614 -1.058 4.988 1.00 0.00 C ATOM 415 CD ARG A 24 -23.750 0.443 4.787 1.00 0.00 C ATOM 416 NE ARG A 24 -24.050 0.786 3.399 1.00 0.00 N ATOM 417 CZ ARG A 24 -23.959 2.018 2.903 1.00 0.00 C ATOM 418 NH1 ARG A 24 -23.580 3.027 3.678 1.00 0.00 N ATOM 419 NH2 ARG A 24 -24.249 2.243 1.629 1.00 0.00 N ATOM 420 OXT ARG A 24 -19.743 -0.914 6.342 1.00 0.00 O ATOM 0 H ARG A 24 -21.503 -4.257 4.833 1.00 0.00 H new ATOM 0 HA ARG A 24 -21.569 -2.188 4.024 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -22.733 -1.991 6.701 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -21.971 -0.484 6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -23.526 -1.548 4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -24.517 -1.445 5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -24.540 0.825 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -22.825 0.934 5.090 1.00 0.00 H new ATOM 0 HE ARG A 24 -24.347 0.037 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -23.357 2.860 4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -23.512 3.969 3.292 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -24.542 1.472 1.029 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -24.179 3.187 1.249 1.00 0.00 H new TER 434 ARG A 24