USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -154:sc= 1.18 (180deg=-0.0969) USER MOD Single : A 1 PHE N :NH3+ 158:sc= 0.261 (180deg=0.127) USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 1.26 (180deg=1.1) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -92:sc= 1.14 USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 2.08 (180deg=1.09) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.204 -27.924 -0.392 1.00 0.00 N ATOM 2 CA PHE A 1 -13.179 -27.069 -1.554 1.00 0.00 C ATOM 3 C PHE A 1 -11.878 -26.287 -1.586 1.00 0.00 C ATOM 4 O PHE A 1 -10.879 -26.699 -0.998 1.00 0.00 O ATOM 5 CB PHE A 1 -14.441 -26.173 -1.647 1.00 0.00 C ATOM 6 CG PHE A 1 -15.652 -27.056 -1.782 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.877 -27.766 -2.974 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.561 -27.203 -0.721 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.986 -28.611 -3.104 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.670 -28.050 -0.846 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.882 -28.754 -2.037 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.189 -28.165 -0.160 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.672 -28.795 -0.590 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.770 -27.429 0.413 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.211 -27.688 -2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.527 -25.548 -0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.366 -25.502 -2.503 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.187 -27.659 -3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.404 -26.659 0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.150 -29.151 -4.025 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.361 -28.160 -0.023 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.736 -29.407 -2.133 1.00 0.00 H new ATOM 21 N LEU A 2 -11.829 -25.168 -2.329 1.00 0.00 N ATOM 22 CA LEU A 2 -10.621 -24.403 -2.559 1.00 0.00 C ATOM 23 C LEU A 2 -11.034 -22.939 -2.570 1.00 0.00 C ATOM 24 O LEU A 2 -12.224 -22.672 -2.754 1.00 0.00 O ATOM 25 CB LEU A 2 -9.955 -24.738 -3.929 1.00 0.00 C ATOM 26 CG LEU A 2 -9.406 -26.177 -4.067 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.412 -27.126 -4.738 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.095 -26.184 -4.869 1.00 0.00 C ATOM 0 H LEU A 2 -12.650 -24.774 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.895 -24.638 -1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.686 -24.569 -4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.137 -24.038 -4.097 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.224 -26.537 -3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.978 -28.123 -4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.324 -27.170 -4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.648 -26.759 -5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.726 -27.206 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.276 -25.779 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.352 -25.572 -4.358 1.00 0.00 H new ATOM 40 N PRO A 3 -10.162 -21.946 -2.407 1.00 0.00 N ATOM 41 CA PRO A 3 -10.644 -20.580 -2.240 1.00 0.00 C ATOM 42 C PRO A 3 -10.806 -19.928 -3.604 1.00 0.00 C ATOM 43 O PRO A 3 -9.837 -19.532 -4.254 1.00 0.00 O ATOM 44 CB PRO A 3 -9.545 -19.900 -1.400 1.00 0.00 C ATOM 45 CG PRO A 3 -8.277 -20.712 -1.687 1.00 0.00 C ATOM 46 CD PRO A 3 -8.818 -22.130 -1.849 1.00 0.00 C ATOM 0 HA PRO A 3 -11.618 -20.511 -1.755 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.419 -18.855 -1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.792 -19.914 -0.339 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.770 -20.366 -2.588 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.558 -20.643 -0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.189 -22.722 -2.514 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.853 -22.654 -0.894 1.00 0.00 H new ATOM 54 N ILE A 4 -12.070 -19.779 -4.044 1.00 0.00 N ATOM 55 CA ILE A 4 -12.453 -19.290 -5.361 1.00 0.00 C ATOM 56 C ILE A 4 -11.974 -17.874 -5.628 1.00 0.00 C ATOM 57 O ILE A 4 -11.428 -17.577 -6.689 1.00 0.00 O ATOM 58 CB ILE A 4 -13.966 -19.384 -5.560 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.518 -20.793 -5.207 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.344 -18.995 -7.008 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.885 -21.958 -5.982 1.00 0.00 C ATOM 0 H ILE A 4 -12.875 -20.008 -3.461 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.956 -19.937 -6.084 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.430 -18.678 -4.871 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.372 -20.966 -4.141 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.593 -20.800 -5.387 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.424 -19.067 -7.134 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.023 -17.972 -7.206 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.852 -19.671 -7.707 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.338 -22.896 -5.663 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.053 -21.819 -7.050 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.814 -21.987 -5.784 1.00 0.00 H new ATOM 73 N LEU A 5 -12.108 -16.974 -4.632 1.00 0.00 N ATOM 74 CA LEU A 5 -11.673 -15.592 -4.711 1.00 0.00 C ATOM 75 C LEU A 5 -10.173 -15.466 -4.934 1.00 0.00 C ATOM 76 O LEU A 5 -9.727 -14.712 -5.793 1.00 0.00 O ATOM 77 CB LEU A 5 -12.057 -14.799 -3.430 1.00 0.00 C ATOM 78 CG LEU A 5 -13.572 -14.617 -3.142 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.338 -14.044 -4.345 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.274 -15.875 -2.598 1.00 0.00 C ATOM 0 H LEU A 5 -12.534 -17.208 -3.735 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.190 -15.169 -5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.607 -15.301 -2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.603 -13.810 -3.495 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.600 -13.882 -2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.392 -13.938 -4.088 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.928 -13.068 -4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.238 -14.719 -5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.328 -15.658 -2.425 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.184 -16.684 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.807 -16.175 -1.660 1.00 0.00 H new ATOM 92 N ALA A 6 -9.353 -16.256 -4.208 1.00 0.00 N ATOM 93 CA ALA A 6 -7.918 -16.320 -4.406 1.00 0.00 C ATOM 94 C ALA A 6 -7.537 -16.875 -5.775 1.00 0.00 C ATOM 95 O ALA A 6 -6.680 -16.332 -6.467 1.00 0.00 O ATOM 96 CB ALA A 6 -7.280 -17.175 -3.294 1.00 0.00 C ATOM 0 H ALA A 6 -9.688 -16.868 -3.464 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.538 -15.300 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.201 -17.222 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.492 -16.726 -2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.695 -18.182 -3.326 1.00 0.00 H new ATOM 102 N SER A 7 -8.221 -17.949 -6.230 1.00 0.00 N ATOM 103 CA SER A 7 -8.033 -18.528 -7.558 1.00 0.00 C ATOM 104 C SER A 7 -8.348 -17.557 -8.684 1.00 0.00 C ATOM 105 O SER A 7 -7.622 -17.483 -9.676 1.00 0.00 O ATOM 106 CB SER A 7 -8.897 -19.809 -7.758 1.00 0.00 C ATOM 107 OG SER A 7 -8.672 -20.457 -9.022 1.00 0.00 O ATOM 0 H SER A 7 -8.923 -18.435 -5.672 1.00 0.00 H new ATOM 0 HA SER A 7 -6.974 -18.781 -7.605 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.682 -20.513 -6.954 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.951 -19.544 -7.676 1.00 0.00 H new ATOM 0 HG SER A 7 -9.240 -21.253 -9.087 1.00 0.00 H new ATOM 113 N LEU A 8 -9.442 -16.781 -8.577 1.00 0.00 N ATOM 114 CA LEU A 8 -9.752 -15.727 -9.523 1.00 0.00 C ATOM 115 C LEU A 8 -8.767 -14.565 -9.467 1.00 0.00 C ATOM 116 O LEU A 8 -8.182 -14.180 -10.480 1.00 0.00 O ATOM 117 CB LEU A 8 -11.187 -15.212 -9.247 1.00 0.00 C ATOM 118 CG LEU A 8 -11.702 -14.109 -10.199 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.720 -14.556 -11.669 1.00 0.00 C ATOM 120 CD2 LEU A 8 -13.108 -13.661 -9.770 1.00 0.00 C ATOM 0 H LEU A 8 -10.127 -16.878 -7.828 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.676 -16.151 -10.524 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.872 -16.058 -9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.226 -14.831 -8.226 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.006 -13.273 -10.127 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.090 -13.742 -12.292 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -10.710 -14.821 -11.981 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -12.373 -15.422 -11.778 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -13.464 -12.883 -10.446 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.788 -14.512 -9.806 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -13.071 -13.269 -8.754 1.00 0.00 H new ATOM 132 N ALA A 9 -8.509 -14.021 -8.260 1.00 0.00 N ATOM 133 CA ALA A 9 -7.677 -12.854 -8.057 1.00 0.00 C ATOM 134 C ALA A 9 -6.220 -13.051 -8.430 1.00 0.00 C ATOM 135 O ALA A 9 -5.630 -12.213 -9.103 1.00 0.00 O ATOM 136 CB ALA A 9 -7.779 -12.389 -6.592 1.00 0.00 C ATOM 0 H ALA A 9 -8.888 -14.400 -7.393 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.061 -12.092 -8.736 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.151 -11.510 -6.445 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.814 -12.138 -6.361 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.444 -13.189 -5.932 1.00 0.00 H new ATOM 142 N ALA A 10 -5.599 -14.182 -8.044 1.00 0.00 N ATOM 143 CA ALA A 10 -4.199 -14.436 -8.322 1.00 0.00 C ATOM 144 C ALA A 10 -3.947 -14.866 -9.759 1.00 0.00 C ATOM 145 O ALA A 10 -2.822 -14.834 -10.243 1.00 0.00 O ATOM 146 CB ALA A 10 -3.670 -15.510 -7.354 1.00 0.00 C ATOM 0 H ALA A 10 -6.064 -14.933 -7.534 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.666 -13.496 -8.177 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.617 -15.701 -7.563 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.779 -15.160 -6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.239 -16.430 -7.486 1.00 0.00 H new ATOM 152 N LYS A 11 -5.005 -15.268 -10.486 1.00 0.00 N ATOM 153 CA LYS A 11 -4.924 -15.578 -11.899 1.00 0.00 C ATOM 154 C LYS A 11 -5.139 -14.347 -12.768 1.00 0.00 C ATOM 155 O LYS A 11 -4.347 -14.053 -13.659 1.00 0.00 O ATOM 156 CB LYS A 11 -5.952 -16.693 -12.188 1.00 0.00 C ATOM 157 CG LYS A 11 -6.039 -17.177 -13.642 1.00 0.00 C ATOM 158 CD LYS A 11 -6.592 -18.612 -13.813 1.00 0.00 C ATOM 159 CE LYS A 11 -7.925 -18.946 -13.113 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.722 -19.310 -11.690 1.00 0.00 N ATOM 0 H LYS A 11 -5.940 -15.383 -10.094 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.922 -15.927 -12.151 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.715 -17.549 -11.556 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.937 -16.337 -11.886 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.672 -16.489 -14.203 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.045 -17.130 -14.087 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.715 -18.801 -14.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.837 -19.310 -13.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.594 -18.088 -13.177 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.413 -19.770 -13.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.498 -19.927 -11.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.817 -19.811 -11.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.709 -18.447 -11.109 1.00 0.00 H new ATOM 174 N PHE A 12 -6.197 -13.550 -12.509 1.00 0.00 N ATOM 175 CA PHE A 12 -6.436 -12.301 -13.218 1.00 0.00 C ATOM 176 C PHE A 12 -5.400 -11.224 -12.878 1.00 0.00 C ATOM 177 O PHE A 12 -4.872 -10.502 -13.732 1.00 0.00 O ATOM 178 CB PHE A 12 -7.872 -11.806 -12.884 1.00 0.00 C ATOM 179 CG PHE A 12 -8.266 -10.598 -13.693 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.431 -9.347 -13.075 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.462 -10.705 -15.080 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.787 -8.221 -13.830 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.818 -9.582 -15.838 1.00 0.00 C ATOM 184 CZ PHE A 12 -8.980 -8.339 -15.212 1.00 0.00 C ATOM 0 H PHE A 12 -6.901 -13.764 -11.802 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.340 -12.490 -14.287 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.583 -12.611 -13.069 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.932 -11.565 -11.823 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.282 -9.252 -12.009 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.337 -11.661 -15.566 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.912 -7.263 -13.346 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.967 -9.674 -16.904 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.254 -7.472 -15.795 1.00 0.00 H new ATOM 194 N GLY A 13 -5.061 -11.095 -11.586 1.00 0.00 N ATOM 195 CA GLY A 13 -4.232 -10.020 -11.078 1.00 0.00 C ATOM 196 C GLY A 13 -3.127 -10.451 -10.152 1.00 0.00 C ATOM 197 O GLY A 13 -3.081 -9.898 -9.056 1.00 0.00 O ATOM 0 H GLY A 13 -5.365 -11.749 -10.865 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.792 -9.491 -11.923 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.869 -9.308 -10.553 1.00 0.00 H new ATOM 201 N PRO A 14 -2.157 -11.317 -10.487 1.00 0.00 N ATOM 202 CA PRO A 14 -0.953 -11.534 -9.668 1.00 0.00 C ATOM 203 C PRO A 14 -0.166 -10.246 -9.464 1.00 0.00 C ATOM 204 O PRO A 14 0.596 -10.117 -8.508 1.00 0.00 O ATOM 205 CB PRO A 14 -0.159 -12.593 -10.447 1.00 0.00 C ATOM 206 CG PRO A 14 -0.582 -12.393 -11.906 1.00 0.00 C ATOM 207 CD PRO A 14 -2.057 -12.012 -11.778 1.00 0.00 C ATOM 0 HA PRO A 14 -1.188 -11.864 -8.656 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.915 -12.455 -10.323 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.393 -13.599 -10.100 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.002 -11.609 -12.392 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.448 -13.300 -12.495 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.371 -11.368 -12.599 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.697 -12.894 -11.802 1.00 0.00 H new ATOM 215 N LYS A 15 -0.393 -9.265 -10.355 1.00 0.00 N ATOM 216 CA LYS A 15 0.078 -7.905 -10.304 1.00 0.00 C ATOM 217 C LYS A 15 -0.275 -7.188 -8.997 1.00 0.00 C ATOM 218 O LYS A 15 0.577 -6.539 -8.398 1.00 0.00 O ATOM 219 CB LYS A 15 -0.525 -7.114 -11.509 1.00 0.00 C ATOM 220 CG LYS A 15 -0.177 -7.682 -12.907 1.00 0.00 C ATOM 221 CD LYS A 15 -1.234 -8.590 -13.590 1.00 0.00 C ATOM 222 CE LYS A 15 -2.406 -7.840 -14.257 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.262 -8.754 -15.061 1.00 0.00 N ATOM 0 H LYS A 15 -0.957 -9.435 -11.188 1.00 0.00 H new ATOM 0 HA LYS A 15 1.166 -7.940 -10.358 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.610 -7.091 -11.403 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.178 -6.082 -11.456 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.026 -6.842 -13.571 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.749 -8.250 -12.819 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.735 -9.198 -14.345 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.638 -9.275 -12.845 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.011 -7.356 -13.490 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.014 -7.051 -14.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.921 -8.194 -15.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.663 -9.333 -15.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.802 -9.374 -14.424 1.00 0.00 H new ATOM 237 N LEU A 16 -1.523 -7.314 -8.482 1.00 0.00 N ATOM 238 CA LEU A 16 -1.912 -6.678 -7.227 1.00 0.00 C ATOM 239 C LEU A 16 -1.208 -7.273 -6.015 1.00 0.00 C ATOM 240 O LEU A 16 -0.756 -6.556 -5.123 1.00 0.00 O ATOM 241 CB LEU A 16 -3.457 -6.594 -7.054 1.00 0.00 C ATOM 242 CG LEU A 16 -4.210 -7.889 -6.672 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.418 -8.012 -5.153 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.572 -7.959 -7.381 1.00 0.00 C ATOM 0 H LEU A 16 -2.267 -7.852 -8.926 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.561 -5.648 -7.290 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.668 -5.846 -6.290 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.879 -6.224 -7.988 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.586 -8.721 -6.998 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.951 -8.937 -4.932 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.450 -8.023 -4.653 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.001 -7.163 -4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.083 -8.879 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.179 -7.102 -7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.421 -7.946 -8.460 1.00 0.00 H new ATOM 256 N PHE A 17 -1.046 -8.615 -5.989 1.00 0.00 N ATOM 257 CA PHE A 17 -0.320 -9.339 -4.959 1.00 0.00 C ATOM 258 C PHE A 17 1.146 -8.953 -4.921 1.00 0.00 C ATOM 259 O PHE A 17 1.697 -8.685 -3.858 1.00 0.00 O ATOM 260 CB PHE A 17 -0.439 -10.872 -5.150 1.00 0.00 C ATOM 261 CG PHE A 17 -1.850 -11.296 -4.863 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.794 -11.402 -5.895 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.253 -11.553 -3.542 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.122 -11.739 -5.612 1.00 0.00 C ATOM 265 CE2 PHE A 17 -3.579 -11.905 -3.257 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.516 -11.995 -4.294 1.00 0.00 C ATOM 0 H PHE A 17 -1.432 -9.226 -6.709 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.779 -9.061 -4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.164 -11.146 -6.168 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.252 -11.388 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.493 -11.222 -6.917 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.535 -11.479 -2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.844 -11.802 -6.412 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.878 -12.107 -2.239 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.540 -12.261 -4.077 1.00 0.00 H new ATOM 276 N SER A 18 1.791 -8.838 -6.100 1.00 0.00 N ATOM 277 CA SER A 18 3.167 -8.371 -6.239 1.00 0.00 C ATOM 278 C SER A 18 3.372 -6.961 -5.697 1.00 0.00 C ATOM 279 O SER A 18 4.328 -6.685 -4.974 1.00 0.00 O ATOM 280 CB SER A 18 3.604 -8.424 -7.729 1.00 0.00 C ATOM 281 OG SER A 18 4.983 -8.101 -7.918 1.00 0.00 O ATOM 0 H SER A 18 1.354 -9.073 -6.991 1.00 0.00 H new ATOM 0 HA SER A 18 3.786 -9.041 -5.642 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.413 -9.422 -8.123 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.992 -7.731 -8.306 1.00 0.00 H new ATOM 0 HG SER A 18 5.203 -8.151 -8.872 1.00 0.00 H new ATOM 287 N LEU A 19 2.432 -6.033 -5.976 1.00 0.00 N ATOM 288 CA LEU A 19 2.458 -4.697 -5.409 1.00 0.00 C ATOM 289 C LEU A 19 2.341 -4.656 -3.888 1.00 0.00 C ATOM 290 O LEU A 19 3.060 -3.899 -3.231 1.00 0.00 O ATOM 291 CB LEU A 19 1.339 -3.809 -6.012 1.00 0.00 C ATOM 292 CG LEU A 19 1.529 -3.464 -7.504 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.244 -2.846 -8.075 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.716 -2.515 -7.736 1.00 0.00 C ATOM 0 H LEU A 19 1.643 -6.202 -6.600 1.00 0.00 H new ATOM 0 HA LEU A 19 3.443 -4.310 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.383 -4.318 -5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.282 -2.882 -5.442 1.00 0.00 H new ATOM 0 HG LEU A 19 1.749 -4.396 -8.024 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.392 -2.607 -9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.577 -3.556 -7.976 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.004 -1.935 -7.527 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.809 -2.302 -8.801 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.550 -1.585 -7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.632 -2.985 -7.379 1.00 0.00 H new ATOM 306 N VAL A 20 1.443 -5.453 -3.269 1.00 0.00 N ATOM 307 CA VAL A 20 1.261 -5.412 -1.823 1.00 0.00 C ATOM 308 C VAL A 20 2.233 -6.293 -1.034 1.00 0.00 C ATOM 309 O VAL A 20 2.995 -5.782 -0.205 1.00 0.00 O ATOM 310 CB VAL A 20 -0.202 -5.618 -1.415 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.744 -7.028 -1.719 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.399 -5.253 0.070 1.00 0.00 C ATOM 0 H VAL A 20 0.844 -6.122 -3.752 1.00 0.00 H new ATOM 0 HA VAL A 20 1.529 -4.396 -1.534 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.792 -4.943 -2.035 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.785 -7.094 -1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.679 -7.220 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.153 -7.769 -1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.443 -5.404 0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.236 -5.888 0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.130 -4.209 0.227 1.00 0.00 H new ATOM 322 N THR A 21 2.319 -7.615 -1.301 1.00 0.00 N ATOM 323 CA THR A 21 2.937 -8.583 -0.387 1.00 0.00 C ATOM 324 C THR A 21 4.363 -8.890 -0.794 1.00 0.00 C ATOM 325 O THR A 21 4.785 -10.001 -1.093 1.00 0.00 O ATOM 326 CB THR A 21 2.099 -9.832 -0.088 1.00 0.00 C ATOM 327 OG1 THR A 21 2.723 -10.676 0.867 1.00 0.00 O ATOM 328 CG2 THR A 21 1.753 -10.682 -1.318 1.00 0.00 C ATOM 0 H THR A 21 1.960 -8.034 -2.159 1.00 0.00 H new ATOM 0 HA THR A 21 2.973 -8.085 0.582 1.00 0.00 H new ATOM 0 HB THR A 21 1.169 -9.423 0.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.274 -11.342 0.405 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.160 -11.543 -1.010 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.182 -10.082 -2.026 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.672 -11.026 -1.793 1.00 0.00 H new ATOM 336 N LYS A 22 5.194 -7.843 -0.753 1.00 0.00 N ATOM 337 CA LYS A 22 6.569 -7.860 -1.204 1.00 0.00 C ATOM 338 C LYS A 22 7.515 -8.604 -0.266 1.00 0.00 C ATOM 339 O LYS A 22 8.648 -8.907 -0.624 1.00 0.00 O ATOM 340 CB LYS A 22 7.040 -6.395 -1.351 1.00 0.00 C ATOM 341 CG LYS A 22 6.214 -5.609 -2.387 1.00 0.00 C ATOM 342 CD LYS A 22 6.480 -4.094 -2.362 1.00 0.00 C ATOM 343 CE LYS A 22 5.970 -3.358 -1.113 1.00 0.00 C ATOM 344 NZ LYS A 22 4.503 -3.471 -0.995 1.00 0.00 N ATOM 0 H LYS A 22 4.907 -6.934 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 22 6.598 -8.398 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.972 -5.897 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.090 -6.382 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.435 -5.992 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.154 -5.787 -2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.554 -3.929 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.018 -3.646 -3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.443 -3.773 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.254 -2.307 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.151 -2.749 -0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.068 -3.327 -1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.255 -4.416 -0.639 1.00 0.00 H new ATOM 358 N LYS A 23 7.071 -8.915 0.971 1.00 0.00 N ATOM 359 CA LYS A 23 7.880 -9.620 1.951 1.00 0.00 C ATOM 360 C LYS A 23 7.281 -10.979 2.320 1.00 0.00 C ATOM 361 O LYS A 23 7.670 -11.590 3.314 1.00 0.00 O ATOM 362 CB LYS A 23 8.051 -8.767 3.241 1.00 0.00 C ATOM 363 CG LYS A 23 9.345 -9.086 4.022 1.00 0.00 C ATOM 364 CD LYS A 23 9.216 -8.983 5.556 1.00 0.00 C ATOM 365 CE LYS A 23 8.463 -10.173 6.174 1.00 0.00 C ATOM 366 NZ LYS A 23 8.507 -10.119 7.655 1.00 0.00 N ATOM 0 H LYS A 23 6.137 -8.677 1.305 1.00 0.00 H new ATOM 0 HA LYS A 23 8.854 -9.789 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.049 -7.711 2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.193 -8.931 3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.668 -10.095 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.130 -8.406 3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.211 -8.921 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.697 -8.059 5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.426 -10.166 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.905 -11.107 5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.992 -10.933 8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.496 -10.149 7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.064 -9.237 7.984 1.00 0.00 H new ATOM 380 N SER A 24 6.301 -11.498 1.552 1.00 0.00 N ATOM 381 CA SER A 24 5.739 -12.813 1.846 1.00 0.00 C ATOM 382 C SER A 24 5.090 -13.402 0.616 1.00 0.00 C ATOM 383 O SER A 24 4.341 -12.718 -0.084 1.00 0.00 O ATOM 384 CB SER A 24 4.681 -12.804 2.984 1.00 0.00 C ATOM 385 OG SER A 24 4.318 -14.136 3.354 1.00 0.00 O ATOM 0 H SER A 24 5.895 -11.030 0.741 1.00 0.00 H new ATOM 0 HA SER A 24 6.585 -13.415 2.176 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.079 -12.277 3.851 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.795 -12.259 2.658 1.00 0.00 H new ATOM 0 HG SER A 24 3.653 -14.106 4.073 1.00 0.00 H new TER 391 SER A 24