USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -164:sc= 0.185 (180deg=0.0723) 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.275 K(o=-0.27,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0614) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.063 -6.645 -6.002 1.00 0.00 N ATOM 2 CA LYS A 1 -16.141 -5.575 -4.965 1.00 0.00 C ATOM 3 C LYS A 1 -15.114 -4.479 -5.260 1.00 0.00 C ATOM 4 O LYS A 1 -14.031 -4.466 -4.710 1.00 0.00 O ATOM 5 CB LYS A 1 -15.813 -6.273 -3.645 1.00 0.00 C ATOM 6 CG LYS A 1 -16.979 -6.095 -2.670 1.00 0.00 C ATOM 7 CD LYS A 1 -17.298 -7.433 -2.000 1.00 0.00 C ATOM 8 CE LYS A 1 -18.357 -7.216 -0.914 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.217 -8.434 -0.953 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.764 -7.384 -5.792 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.260 -6.236 -6.938 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.110 -7.062 -6.000 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.120 -5.097 -4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.628 -7.333 -3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.901 -5.856 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.725 -5.351 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.856 -5.724 -3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.661 -8.146 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.395 -7.859 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.896 -7.092 0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.941 -6.316 -1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.965 -8.354 -0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.650 -8.524 -1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.637 -9.275 -0.757 1.00 0.00 H new ATOM 25 N LEU A 2 -15.447 -3.559 -6.123 1.00 0.00 N ATOM 26 CA LEU A 2 -14.488 -2.466 -6.449 1.00 0.00 C ATOM 27 C LEU A 2 -14.080 -1.724 -5.174 1.00 0.00 C ATOM 28 O LEU A 2 -14.878 -1.051 -4.553 1.00 0.00 O ATOM 29 CB LEU A 2 -15.252 -1.536 -7.393 1.00 0.00 C ATOM 30 CG LEU A 2 -14.280 -0.544 -8.034 1.00 0.00 C ATOM 31 CD1 LEU A 2 -14.049 -0.931 -9.496 1.00 0.00 C ATOM 32 CD2 LEU A 2 -14.872 0.866 -7.968 1.00 0.00 C ATOM 0 H LEU A 2 -16.339 -3.517 -6.615 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.571 -2.842 -6.904 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.755 -2.118 -8.165 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.026 -0.999 -6.844 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.332 -0.565 -7.497 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.356 -0.225 -9.954 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.628 -1.935 -9.544 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.998 -0.909 -10.032 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.180 1.573 -8.425 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.820 0.888 -8.505 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.039 1.142 -6.927 1.00 0.00 H new ATOM 44 N LYS A 3 -12.842 -1.843 -4.778 1.00 0.00 N ATOM 45 CA LYS A 3 -12.384 -1.146 -3.543 1.00 0.00 C ATOM 46 C LYS A 3 -10.881 -0.872 -3.616 1.00 0.00 C ATOM 47 O LYS A 3 -10.097 -1.468 -2.904 1.00 0.00 O ATOM 48 CB LYS A 3 -12.695 -2.116 -2.403 1.00 0.00 C ATOM 49 CG LYS A 3 -11.859 -3.387 -2.572 1.00 0.00 C ATOM 50 CD LYS A 3 -10.996 -3.604 -1.328 1.00 0.00 C ATOM 51 CE LYS A 3 -9.896 -4.621 -1.643 1.00 0.00 C ATOM 52 NZ LYS A 3 -8.626 -3.847 -1.574 1.00 0.00 N ATOM 0 H LYS A 3 -12.128 -2.393 -5.256 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.876 -0.183 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.475 -1.648 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.756 -2.364 -2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.512 -4.246 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.226 -3.303 -3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.553 -2.660 -1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.612 -3.962 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.898 -5.441 -0.924 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.037 -5.062 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.865 -4.387 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.747 -2.936 -2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.377 -3.676 -0.579 1.00 0.00 H new ATOM 66 N LEU A 4 -10.472 0.027 -4.466 1.00 0.00 N ATOM 67 CA LEU A 4 -9.019 0.335 -4.574 1.00 0.00 C ATOM 68 C LEU A 4 -8.701 1.632 -3.831 1.00 0.00 C ATOM 69 O LEU A 4 -7.565 2.041 -3.737 1.00 0.00 O ATOM 70 CB LEU A 4 -8.747 0.484 -6.072 1.00 0.00 C ATOM 71 CG LEU A 4 -7.571 -0.412 -6.469 1.00 0.00 C ATOM 72 CD1 LEU A 4 -8.047 -1.472 -7.463 1.00 0.00 C ATOM 73 CD2 LEU A 4 -6.477 0.438 -7.120 1.00 0.00 C ATOM 0 H LEU A 4 -11.078 0.560 -5.089 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.398 -0.444 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.635 0.211 -6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.522 1.524 -6.310 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.173 -0.900 -5.579 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.209 -2.109 -7.745 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.826 -2.080 -7.002 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.446 -0.984 -8.352 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.640 -0.200 -7.402 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.876 0.927 -8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.134 1.194 -6.413 1.00 0.00 H new ATOM 85 N PHE A 5 -9.695 2.277 -3.291 1.00 0.00 N ATOM 86 CA PHE A 5 -9.445 3.541 -2.543 1.00 0.00 C ATOM 87 C PHE A 5 -8.534 3.261 -1.351 1.00 0.00 C ATOM 88 O PHE A 5 -7.915 4.147 -0.796 1.00 0.00 O ATOM 89 CB PHE A 5 -10.825 3.985 -2.062 1.00 0.00 C ATOM 90 CG PHE A 5 -11.143 5.361 -2.602 1.00 0.00 C ATOM 91 CD1 PHE A 5 -10.576 6.494 -2.006 1.00 0.00 C ATOM 92 CD2 PHE A 5 -12.010 5.504 -3.693 1.00 0.00 C ATOM 93 CE1 PHE A 5 -10.874 7.769 -2.500 1.00 0.00 C ATOM 94 CE2 PHE A 5 -12.307 6.781 -4.188 1.00 0.00 C ATOM 95 CZ PHE A 5 -11.740 7.913 -3.591 1.00 0.00 C ATOM 0 H PHE A 5 -10.671 1.984 -3.335 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.958 4.302 -3.153 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.581 3.272 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.853 3.998 -0.972 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.908 6.384 -1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.449 4.631 -4.152 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.436 8.642 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.974 6.892 -5.030 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.970 8.897 -3.972 1.00 0.00 H new ATOM 105 N LYS A 6 -8.469 2.027 -0.951 1.00 0.00 N ATOM 106 CA LYS A 6 -7.619 1.653 0.218 1.00 0.00 C ATOM 107 C LYS A 6 -6.177 1.375 -0.203 1.00 0.00 C ATOM 108 O LYS A 6 -5.236 1.859 0.392 1.00 0.00 O ATOM 109 CB LYS A 6 -8.264 0.387 0.783 1.00 0.00 C ATOM 110 CG LYS A 6 -8.302 0.470 2.310 1.00 0.00 C ATOM 111 CD LYS A 6 -8.646 -0.904 2.888 1.00 0.00 C ATOM 112 CE LYS A 6 -8.208 -0.967 4.355 1.00 0.00 C ATOM 113 NZ LYS A 6 -9.427 -0.633 5.150 1.00 0.00 N ATOM 0 H LYS A 6 -8.971 1.252 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.569 2.459 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.274 0.274 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.700 -0.492 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.337 0.805 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.042 1.205 2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.718 -1.085 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.148 -1.686 2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.832 -1.958 4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.403 -0.260 4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.198 -0.658 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.759 0.319 4.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.175 -1.327 4.947 1.00 0.00 H new ATOM 127 N LYS A 7 -6.005 0.580 -1.210 1.00 0.00 N ATOM 128 CA LYS A 7 -4.627 0.232 -1.673 1.00 0.00 C ATOM 129 C LYS A 7 -3.825 1.486 -2.027 1.00 0.00 C ATOM 130 O LYS A 7 -2.620 1.439 -2.181 1.00 0.00 O ATOM 131 CB LYS A 7 -4.826 -0.654 -2.904 1.00 0.00 C ATOM 132 CG LYS A 7 -4.105 -1.989 -2.692 1.00 0.00 C ATOM 133 CD LYS A 7 -2.833 -2.027 -3.541 1.00 0.00 C ATOM 134 CE LYS A 7 -2.611 -3.447 -4.069 1.00 0.00 C ATOM 135 NZ LYS A 7 -1.783 -3.286 -5.300 1.00 0.00 N ATOM 0 H LYS A 7 -6.760 0.148 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.060 -0.276 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.889 -0.825 -3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.437 -0.155 -3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.855 -2.115 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.761 -2.815 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.918 -1.328 -4.373 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.976 -1.711 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.101 -4.066 -3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.559 -3.935 -4.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.592 -4.220 -5.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.296 -2.699 -5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.883 -2.826 -5.055 1.00 0.00 H new ATOM 149 N ILE A 8 -4.474 2.605 -2.149 1.00 0.00 N ATOM 150 CA ILE A 8 -3.736 3.858 -2.480 1.00 0.00 C ATOM 151 C ILE A 8 -3.374 4.603 -1.197 1.00 0.00 C ATOM 152 O ILE A 8 -2.666 5.590 -1.216 1.00 0.00 O ATOM 153 CB ILE A 8 -4.699 4.677 -3.333 1.00 0.00 C ATOM 154 CG1 ILE A 8 -5.285 3.780 -4.420 1.00 0.00 C ATOM 155 CG2 ILE A 8 -3.946 5.839 -3.983 1.00 0.00 C ATOM 156 CD1 ILE A 8 -6.348 4.549 -5.204 1.00 0.00 C ATOM 0 H ILE A 8 -5.482 2.710 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.802 3.664 -3.008 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.500 5.072 -2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.496 3.444 -5.092 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.724 2.888 -3.972 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.635 6.424 -4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.518 6.475 -3.208 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.147 5.448 -4.613 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.764 3.906 -5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.143 4.863 -4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.896 5.427 -5.665 1.00 0.00 H new ATOM 168 N GLY A 9 -3.847 4.129 -0.080 1.00 0.00 N ATOM 169 CA GLY A 9 -3.522 4.796 1.210 1.00 0.00 C ATOM 170 C GLY A 9 -2.135 4.357 1.658 1.00 0.00 C ATOM 171 O GLY A 9 -1.212 5.143 1.742 1.00 0.00 O ATOM 0 H GLY A 9 -4.446 3.307 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.555 5.879 1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.262 4.535 1.966 1.00 0.00 H new ATOM 175 N ILE A 10 -1.990 3.102 1.936 1.00 0.00 N ATOM 176 CA ILE A 10 -0.668 2.571 2.375 1.00 0.00 C ATOM 177 C ILE A 10 -0.261 1.386 1.495 1.00 0.00 C ATOM 178 O ILE A 10 0.765 0.771 1.702 1.00 0.00 O ATOM 179 CB ILE A 10 -0.874 2.118 3.821 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.503 3.255 4.630 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.476 1.744 4.435 1.00 0.00 C ATOM 182 CD1 ILE A 10 -2.513 2.678 5.623 1.00 0.00 C ATOM 0 H ILE A 10 -2.735 2.408 1.879 1.00 0.00 H new ATOM 0 HA ILE A 10 0.122 3.318 2.295 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.535 1.252 3.838 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.729 3.808 5.162 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.997 3.961 3.962 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.330 1.421 5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.925 0.933 3.861 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.137 2.611 4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.961 3.488 6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.293 2.145 5.080 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.006 1.989 6.299 1.00 0.00 H new ATOM 194 N GLY A 11 -1.058 1.064 0.512 1.00 0.00 N ATOM 195 CA GLY A 11 -0.710 -0.078 -0.380 1.00 0.00 C ATOM 196 C GLY A 11 0.455 0.321 -1.282 1.00 0.00 C ATOM 197 O GLY A 11 1.057 -0.503 -1.941 1.00 0.00 O ATOM 0 H GLY A 11 -1.932 1.541 0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.441 -0.950 0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.573 -0.358 -0.984 1.00 0.00 H new ATOM 201 N LYS A 12 0.781 1.582 -1.310 1.00 0.00 N ATOM 202 CA LYS A 12 1.911 2.044 -2.162 1.00 0.00 C ATOM 203 C LYS A 12 3.226 1.880 -1.411 1.00 0.00 C ATOM 204 O LYS A 12 4.290 1.826 -1.996 1.00 0.00 O ATOM 205 CB LYS A 12 1.631 3.521 -2.436 1.00 0.00 C ATOM 206 CG LYS A 12 2.899 4.190 -2.972 1.00 0.00 C ATOM 207 CD LYS A 12 2.561 5.590 -3.487 1.00 0.00 C ATOM 208 CE LYS A 12 2.334 5.537 -4.999 1.00 0.00 C ATOM 209 NZ LYS A 12 3.359 6.453 -5.575 1.00 0.00 N ATOM 0 H LYS A 12 0.312 2.315 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 12 1.993 1.472 -3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.821 3.621 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.305 4.016 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.650 4.253 -2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.328 3.590 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.668 5.967 -2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.372 6.280 -3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.452 4.523 -5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.326 5.860 -5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.267 6.470 -6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.218 7.412 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.309 6.117 -5.318 1.00 0.00 H new ATOM 223 N PHE A 13 3.157 1.799 -0.118 1.00 0.00 N ATOM 224 CA PHE A 13 4.400 1.636 0.683 1.00 0.00 C ATOM 225 C PHE A 13 4.935 0.220 0.527 1.00 0.00 C ATOM 226 O PHE A 13 6.128 -0.013 0.513 1.00 0.00 O ATOM 227 CB PHE A 13 3.983 1.899 2.128 1.00 0.00 C ATOM 228 CG PHE A 13 4.937 2.887 2.751 1.00 0.00 C ATOM 229 CD1 PHE A 13 5.035 4.184 2.235 1.00 0.00 C ATOM 230 CD2 PHE A 13 5.723 2.505 3.844 1.00 0.00 C ATOM 231 CE1 PHE A 13 5.920 5.100 2.812 1.00 0.00 C ATOM 232 CE2 PHE A 13 6.609 3.422 4.422 1.00 0.00 C ATOM 233 CZ PHE A 13 6.707 4.720 3.906 1.00 0.00 C ATOM 0 H PHE A 13 2.293 1.838 0.423 1.00 0.00 H new ATOM 0 HA PHE A 13 5.191 2.314 0.364 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.966 2.289 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.985 0.968 2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.427 4.477 1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.646 1.504 4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.997 6.101 2.414 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.216 3.128 5.265 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.390 5.428 4.352 1.00 0.00 H new ATOM 243 N LEU A 14 4.057 -0.722 0.399 1.00 0.00 N ATOM 244 CA LEU A 14 4.496 -2.133 0.229 1.00 0.00 C ATOM 245 C LEU A 14 5.074 -2.313 -1.170 1.00 0.00 C ATOM 246 O LEU A 14 5.872 -3.192 -1.425 1.00 0.00 O ATOM 247 CB LEU A 14 3.230 -2.969 0.407 1.00 0.00 C ATOM 248 CG LEU A 14 3.474 -4.043 1.466 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.885 -3.380 2.782 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.190 -4.847 1.679 1.00 0.00 C ATOM 0 H LEU A 14 3.047 -0.580 0.404 1.00 0.00 H new ATOM 0 HA LEU A 14 5.268 -2.426 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.399 -2.331 0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.951 -3.433 -0.539 1.00 0.00 H new ATOM 0 HG LEU A 14 4.270 -4.709 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.059 -4.147 3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.799 -2.806 2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.090 -2.714 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.362 -5.614 2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.395 -4.181 2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.897 -5.320 0.742 1.00 0.00 H new ATOM 262 N HIS A 15 4.679 -1.467 -2.070 1.00 0.00 N ATOM 263 CA HIS A 15 5.197 -1.547 -3.462 1.00 0.00 C ATOM 264 C HIS A 15 6.496 -0.767 -3.567 1.00 0.00 C ATOM 265 O HIS A 15 7.449 -1.181 -4.198 1.00 0.00 O ATOM 266 CB HIS A 15 4.116 -0.895 -4.314 1.00 0.00 C ATOM 267 CG HIS A 15 4.138 -1.491 -5.695 1.00 0.00 C ATOM 268 ND1 HIS A 15 5.317 -1.889 -6.307 1.00 0.00 N ATOM 269 CD2 HIS A 15 3.138 -1.760 -6.597 1.00 0.00 C ATOM 270 CE1 HIS A 15 5.000 -2.370 -7.523 1.00 0.00 C ATOM 271 NE2 HIS A 15 3.685 -2.314 -7.750 1.00 0.00 N ATOM 0 H HIS A 15 4.012 -0.714 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 15 5.405 -2.569 -3.778 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.138 -1.045 -3.857 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.280 0.181 -4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.087 -1.570 -6.436 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.721 -2.754 -8.229 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.188 -2.613 -8.589 1.00 0.00 H new ATOM 279 N SER A 16 6.524 0.367 -2.947 1.00 0.00 N ATOM 280 CA SER A 16 7.745 1.218 -2.986 1.00 0.00 C ATOM 281 C SER A 16 8.951 0.433 -2.476 1.00 0.00 C ATOM 282 O SER A 16 10.079 0.685 -2.853 1.00 0.00 O ATOM 283 CB SER A 16 7.433 2.399 -2.068 1.00 0.00 C ATOM 284 OG SER A 16 8.649 2.997 -1.640 1.00 0.00 O ATOM 0 H SER A 16 5.748 0.751 -2.407 1.00 0.00 H new ATOM 0 HA SER A 16 7.991 1.547 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.820 3.131 -2.594 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.857 2.062 -1.206 1.00 0.00 H new ATOM 0 HG SER A 16 8.451 3.756 -1.052 1.00 0.00 H new ATOM 290 N ALA A 17 8.716 -0.525 -1.632 1.00 0.00 N ATOM 291 CA ALA A 17 9.843 -1.343 -1.098 1.00 0.00 C ATOM 292 C ALA A 17 9.890 -2.689 -1.812 1.00 0.00 C ATOM 293 O ALA A 17 10.909 -3.348 -1.863 1.00 0.00 O ATOM 294 CB ALA A 17 9.541 -1.534 0.388 1.00 0.00 C ATOM 0 H ALA A 17 7.792 -0.781 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 17 10.809 -0.862 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.331 -2.129 0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.489 -0.561 0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.587 -2.049 0.502 1.00 0.00 H new ATOM 300 N LYS A 18 8.791 -3.092 -2.372 1.00 0.00 N ATOM 301 CA LYS A 18 8.754 -4.391 -3.100 1.00 0.00 C ATOM 302 C LYS A 18 9.250 -4.191 -4.536 1.00 0.00 C ATOM 303 O LYS A 18 9.304 -5.117 -5.321 1.00 0.00 O ATOM 304 CB LYS A 18 7.283 -4.810 -3.084 1.00 0.00 C ATOM 305 CG LYS A 18 7.123 -6.174 -3.759 1.00 0.00 C ATOM 306 CD LYS A 18 6.011 -6.956 -3.057 1.00 0.00 C ATOM 307 CE LYS A 18 5.070 -7.558 -4.102 1.00 0.00 C ATOM 308 NZ LYS A 18 3.928 -8.105 -3.318 1.00 0.00 N ATOM 0 H LYS A 18 7.910 -2.578 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 18 9.392 -5.149 -2.645 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.921 -4.858 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.678 -4.065 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.883 -6.045 -4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.060 -6.729 -3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.441 -7.746 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.456 -6.298 -2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.735 -6.803 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.566 -8.340 -4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.237 -8.536 -3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.276 -8.825 -2.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.472 -7.336 -2.787 1.00 0.00 H new ATOM 322 N LYS A 19 9.616 -2.984 -4.881 1.00 0.00 N ATOM 323 CA LYS A 19 10.113 -2.712 -6.261 1.00 0.00 C ATOM 324 C LYS A 19 11.326 -1.781 -6.207 1.00 0.00 C ATOM 325 O LYS A 19 11.820 -1.329 -7.221 1.00 0.00 O ATOM 326 CB LYS A 19 8.949 -2.022 -6.974 1.00 0.00 C ATOM 327 CG LYS A 19 9.161 -2.101 -8.486 1.00 0.00 C ATOM 328 CD LYS A 19 8.171 -3.100 -9.088 1.00 0.00 C ATOM 329 CE LYS A 19 8.846 -3.863 -10.229 1.00 0.00 C ATOM 330 NZ LYS A 19 9.654 -4.919 -9.558 1.00 0.00 N ATOM 0 H LYS A 19 9.592 -2.173 -4.263 1.00 0.00 H new ATOM 0 HA LYS A 19 10.426 -3.622 -6.774 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.007 -2.499 -6.702 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.881 -0.981 -6.659 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.021 -1.118 -8.936 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.183 -2.409 -8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.830 -3.797 -8.322 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.289 -2.577 -9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.109 -4.298 -10.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.475 -3.204 -10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.575 -5.006 -10.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.802 -4.662 -8.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.150 -5.827 -9.611 1.00 0.00 H new ATOM 344 N PHE A 20 11.807 -1.487 -5.030 1.00 0.00 N ATOM 345 CA PHE A 20 12.984 -0.581 -4.913 1.00 0.00 C ATOM 346 C PHE A 20 13.694 -0.826 -3.580 1.00 0.00 C ATOM 347 O PHE A 20 14.396 0.029 -3.078 1.00 0.00 O ATOM 348 CB PHE A 20 12.394 0.831 -4.964 1.00 0.00 C ATOM 349 CG PHE A 20 13.492 1.848 -5.182 1.00 0.00 C ATOM 350 CD1 PHE A 20 14.553 1.568 -6.054 1.00 0.00 C ATOM 351 CD2 PHE A 20 13.444 3.077 -4.512 1.00 0.00 C ATOM 352 CE1 PHE A 20 15.564 2.517 -6.253 1.00 0.00 C ATOM 353 CE2 PHE A 20 14.455 4.025 -4.712 1.00 0.00 C ATOM 354 CZ PHE A 20 15.515 3.745 -5.582 1.00 0.00 C ATOM 0 H PHE A 20 11.436 -1.835 -4.146 1.00 0.00 H new ATOM 0 HA PHE A 20 13.721 -0.741 -5.700 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.661 0.898 -5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.868 1.047 -4.034 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.591 0.621 -6.572 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.626 3.294 -3.840 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.382 2.301 -6.925 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.417 4.972 -4.195 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.295 4.476 -5.736 1.00 0.00 H new HETATM 364 N NH2 A 21 13.528 -1.971 -2.974 1.00 0.00 N TER 367 NH2 A 21