USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 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+ -129:sc= 0.0665 (180deg=-0.0944) 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+ -166:sc= -0.0402 (180deg=-0.142) USER MOD Single : A 7 LYS NZ :NH3+ -112:sc= -0.204 (180deg=-1.34!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.113 0.121 -19.392 1.00 0.00 N ATOM 2 CA LYS A 1 3.087 -0.824 -18.859 1.00 0.00 C ATOM 3 C LYS A 1 2.773 -0.495 -17.395 1.00 0.00 C ATOM 4 O LYS A 1 3.402 0.352 -16.791 1.00 0.00 O ATOM 5 CB LYS A 1 3.726 -2.210 -18.971 1.00 0.00 C ATOM 6 CG LYS A 1 3.665 -2.692 -20.421 1.00 0.00 C ATOM 7 CD LYS A 1 5.073 -2.687 -21.020 1.00 0.00 C ATOM 8 CE LYS A 1 5.073 -1.891 -22.327 1.00 0.00 C ATOM 9 NZ LYS A 1 4.534 -2.829 -23.352 1.00 0.00 N ATOM 0 H1 LYS A 1 3.777 0.529 -20.288 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.274 0.883 -18.703 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.003 -0.390 -19.557 1.00 0.00 H new ATOM 0 HA LYS A 1 2.147 -0.763 -19.407 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.762 -2.171 -18.634 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.206 -2.914 -18.322 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.243 -3.696 -20.464 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.008 -2.045 -21.003 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.778 -2.247 -20.314 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.404 -3.709 -21.205 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.453 -0.998 -22.245 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.078 -1.559 -22.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.504 -2.353 -24.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.148 -3.666 -23.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.573 -3.123 -23.083 1.00 0.00 H new ATOM 25 N TRP A 2 1.808 -1.160 -16.817 1.00 0.00 N ATOM 26 CA TRP A 2 1.463 -0.883 -15.392 1.00 0.00 C ATOM 27 C TRP A 2 0.977 -2.165 -14.702 1.00 0.00 C ATOM 28 O TRP A 2 0.290 -2.119 -13.701 1.00 0.00 O ATOM 29 CB TRP A 2 0.353 0.183 -15.443 1.00 0.00 C ATOM 30 CG TRP A 2 -0.991 -0.466 -15.567 1.00 0.00 C ATOM 31 CD1 TRP A 2 -1.278 -1.507 -16.381 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.229 -0.140 -14.868 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.611 -1.843 -16.226 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.240 -1.029 -15.304 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.569 0.830 -13.907 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.542 -0.959 -14.805 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.880 0.904 -13.403 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.863 0.009 -13.851 1.00 0.00 C ATOM 0 H TRP A 2 1.245 -1.881 -17.269 1.00 0.00 H new ATOM 0 HA TRP A 2 2.321 -0.533 -14.819 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.386 0.795 -14.542 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.520 0.851 -16.288 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.580 -1.996 -17.044 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.073 -2.599 -16.731 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.819 1.522 -13.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.296 -1.649 -15.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.131 1.654 -12.667 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.867 0.069 -13.458 1.00 0.00 H new ATOM 49 N LYS A 3 1.326 -3.309 -15.228 1.00 0.00 N ATOM 50 CA LYS A 3 0.876 -4.585 -14.598 1.00 0.00 C ATOM 51 C LYS A 3 1.613 -4.810 -13.272 1.00 0.00 C ATOM 52 O LYS A 3 1.355 -5.762 -12.563 1.00 0.00 O ATOM 53 CB LYS A 3 1.219 -5.681 -15.619 1.00 0.00 C ATOM 54 CG LYS A 3 2.647 -6.194 -15.393 1.00 0.00 C ATOM 55 CD LYS A 3 3.305 -6.497 -16.739 1.00 0.00 C ATOM 56 CE LYS A 3 4.782 -6.103 -16.681 1.00 0.00 C ATOM 57 NZ LYS A 3 5.459 -7.247 -16.007 1.00 0.00 N ATOM 0 H LYS A 3 1.901 -3.415 -16.064 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.188 -4.580 -14.363 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.511 -6.505 -15.529 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.123 -5.287 -16.631 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.230 -5.449 -14.852 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.628 -7.093 -14.776 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.209 -7.557 -16.973 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.801 -5.948 -17.535 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.186 -5.938 -17.680 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.922 -5.177 -16.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.477 -7.051 -15.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.058 -7.376 -15.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.314 -8.113 -16.564 1.00 0.00 H new ATOM 71 N LEU A 4 2.526 -3.941 -12.937 1.00 0.00 N ATOM 72 CA LEU A 4 3.277 -4.108 -11.661 1.00 0.00 C ATOM 73 C LEU A 4 2.354 -3.869 -10.467 1.00 0.00 C ATOM 74 O LEU A 4 2.732 -4.063 -9.328 1.00 0.00 O ATOM 75 CB LEU A 4 4.388 -3.061 -11.707 1.00 0.00 C ATOM 76 CG LEU A 4 5.728 -3.774 -11.863 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.853 -2.745 -11.994 1.00 0.00 C ATOM 78 CD2 LEU A 4 5.980 -4.651 -10.635 1.00 0.00 C ATOM 0 H LEU A 4 2.784 -3.124 -13.490 1.00 0.00 H new ATOM 0 HA LEU A 4 3.679 -5.115 -11.550 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.226 -2.375 -12.539 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.382 -2.464 -10.795 1.00 0.00 H new ATOM 0 HG LEU A 4 5.704 -4.394 -12.759 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.807 -3.261 -12.105 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.674 -2.120 -12.869 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.880 -2.120 -11.101 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.937 -5.162 -10.743 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.000 -4.028 -9.741 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.183 -5.389 -10.545 1.00 0.00 H new ATOM 90 N PHE A 5 1.145 -3.460 -10.720 1.00 0.00 N ATOM 91 CA PHE A 5 0.196 -3.220 -9.598 1.00 0.00 C ATOM 92 C PHE A 5 -0.162 -4.546 -8.932 1.00 0.00 C ATOM 93 O PHE A 5 -0.781 -4.585 -7.887 1.00 0.00 O ATOM 94 CB PHE A 5 -1.043 -2.594 -10.237 1.00 0.00 C ATOM 95 CG PHE A 5 -2.074 -2.338 -9.164 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.062 -1.131 -8.453 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.038 -3.311 -8.873 1.00 0.00 C ATOM 98 CE1 PHE A 5 -3.014 -0.898 -7.454 1.00 0.00 C ATOM 99 CE2 PHE A 5 -3.988 -3.079 -7.872 1.00 0.00 C ATOM 100 CZ PHE A 5 -3.977 -1.871 -7.163 1.00 0.00 C ATOM 0 H PHE A 5 0.772 -3.281 -11.652 1.00 0.00 H new ATOM 0 HA PHE A 5 0.622 -2.573 -8.831 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.779 -1.661 -10.735 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.450 -3.259 -10.999 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.318 -0.380 -8.676 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.048 -4.241 -9.422 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.006 0.033 -6.907 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.729 -3.831 -7.646 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.711 -1.690 -6.392 1.00 0.00 H new ATOM 110 N LYS A 6 0.229 -5.635 -9.529 1.00 0.00 N ATOM 111 CA LYS A 6 -0.079 -6.962 -8.932 1.00 0.00 C ATOM 112 C LYS A 6 0.605 -7.087 -7.570 1.00 0.00 C ATOM 113 O LYS A 6 0.125 -7.763 -6.682 1.00 0.00 O ATOM 114 CB LYS A 6 0.494 -7.980 -9.918 1.00 0.00 C ATOM 115 CG LYS A 6 -0.642 -8.833 -10.487 1.00 0.00 C ATOM 116 CD LYS A 6 -0.129 -10.245 -10.773 1.00 0.00 C ATOM 117 CE LYS A 6 -0.337 -11.123 -9.538 1.00 0.00 C ATOM 118 NZ LYS A 6 1.035 -11.419 -9.041 1.00 0.00 N ATOM 0 H LYS A 6 0.749 -5.664 -10.406 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.146 -7.112 -8.770 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.017 -7.467 -10.725 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.225 -8.615 -9.418 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.470 -8.872 -9.780 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.026 -8.382 -11.402 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.657 -10.669 -11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.928 -10.213 -11.036 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.928 -10.607 -8.782 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.872 -12.039 -9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.994 -12.197 -8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.641 -11.696 -9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.429 -10.572 -8.584 1.00 0.00 H new ATOM 132 N LYS A 7 1.723 -6.435 -7.398 1.00 0.00 N ATOM 133 CA LYS A 7 2.437 -6.515 -6.095 1.00 0.00 C ATOM 134 C LYS A 7 2.244 -5.225 -5.300 1.00 0.00 C ATOM 135 O LYS A 7 3.173 -4.477 -5.072 1.00 0.00 O ATOM 136 CB LYS A 7 3.901 -6.690 -6.456 1.00 0.00 C ATOM 137 CG LYS A 7 4.703 -6.870 -5.172 1.00 0.00 C ATOM 138 CD LYS A 7 5.953 -7.703 -5.457 1.00 0.00 C ATOM 139 CE LYS A 7 6.296 -8.535 -4.220 1.00 0.00 C ATOM 140 NZ LYS A 7 5.193 -9.531 -4.113 1.00 0.00 N ATOM 0 H LYS A 7 2.171 -5.851 -8.104 1.00 0.00 H new ATOM 0 HA LYS A 7 2.064 -7.331 -5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.029 -7.556 -7.106 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.261 -5.821 -7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.986 -5.897 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.091 -7.362 -4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.782 -8.356 -6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.788 -7.051 -5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.263 -9.026 -4.329 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.354 -7.912 -3.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.622 -9.327 -3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.592 -9.475 -4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.595 -10.487 -4.036 1.00 0.00 H new ATOM 154 N ILE A 8 1.048 -4.971 -4.873 1.00 0.00 N ATOM 155 CA ILE A 8 0.774 -3.737 -4.082 1.00 0.00 C ATOM 156 C ILE A 8 -0.004 -4.097 -2.813 1.00 0.00 C ATOM 157 O ILE A 8 -1.078 -4.661 -2.882 1.00 0.00 O ATOM 158 CB ILE A 8 -0.070 -2.853 -5.000 1.00 0.00 C ATOM 159 CG1 ILE A 8 0.656 -2.663 -6.336 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.286 -1.490 -4.341 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.955 -1.886 -6.109 1.00 0.00 C ATOM 0 H ILE A 8 0.237 -5.567 -5.036 1.00 0.00 H new ATOM 0 HA ILE A 8 1.687 -3.232 -3.767 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.035 -3.329 -5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.874 -3.632 -6.784 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.016 -2.125 -7.036 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.888 -0.860 -4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.803 -1.623 -3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.679 -1.014 -4.166 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.470 -1.752 -7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.725 -0.911 -5.680 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.596 -2.441 -5.425 1.00 0.00 H new ATOM 173 N PRO A 9 0.575 -3.768 -1.687 1.00 0.00 N ATOM 174 CA PRO A 9 -0.064 -4.075 -0.386 1.00 0.00 C ATOM 175 C PRO A 9 -1.219 -3.107 -0.100 1.00 0.00 C ATOM 176 O PRO A 9 -1.827 -3.151 0.952 1.00 0.00 O ATOM 177 CB PRO A 9 1.065 -3.881 0.620 1.00 0.00 C ATOM 178 CG PRO A 9 2.016 -2.928 -0.034 1.00 0.00 C ATOM 179 CD PRO A 9 1.865 -3.089 -1.526 1.00 0.00 C ATOM 0 HA PRO A 9 -0.498 -5.075 -0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.689 -3.478 1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.553 -4.828 0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.798 -1.903 0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.041 -3.138 0.273 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.873 -2.124 -2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.680 -3.678 -1.947 1.00 0.00 H new ATOM 187 N LYS A 10 -1.528 -2.233 -1.020 1.00 0.00 N ATOM 188 CA LYS A 10 -2.644 -1.270 -0.783 1.00 0.00 C ATOM 189 C LYS A 10 -3.981 -1.898 -1.190 1.00 0.00 C ATOM 190 O LYS A 10 -4.961 -1.210 -1.400 1.00 0.00 O ATOM 191 CB LYS A 10 -2.328 -0.064 -1.668 1.00 0.00 C ATOM 192 CG LYS A 10 -2.712 1.223 -0.933 1.00 0.00 C ATOM 193 CD LYS A 10 -1.606 2.266 -1.113 1.00 0.00 C ATOM 194 CE LYS A 10 -0.655 2.215 0.086 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.440 3.639 0.468 1.00 0.00 N ATOM 0 H LYS A 10 -1.059 -2.144 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.729 -0.991 0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.267 -0.050 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.875 -0.136 -2.608 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.655 1.608 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.863 1.017 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.057 2.074 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.041 3.261 -1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.088 1.647 0.909 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.285 1.730 -0.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.203 3.686 1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.021 4.154 -0.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.351 4.072 0.719 1.00 0.00 H new ATOM 209 N PHE A 11 -4.031 -3.196 -1.298 1.00 0.00 N ATOM 210 CA PHE A 11 -5.304 -3.864 -1.689 1.00 0.00 C ATOM 211 C PHE A 11 -6.388 -3.566 -0.653 1.00 0.00 C ATOM 212 O PHE A 11 -7.518 -3.272 -0.987 1.00 0.00 O ATOM 213 CB PHE A 11 -4.979 -5.358 -1.713 1.00 0.00 C ATOM 214 CG PHE A 11 -6.245 -6.147 -1.948 1.00 0.00 C ATOM 215 CD1 PHE A 11 -6.909 -6.055 -3.178 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.755 -6.971 -0.937 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.083 -6.787 -3.397 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.930 -7.702 -1.156 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.593 -7.610 -2.385 1.00 0.00 C ATOM 0 H PHE A 11 -3.245 -3.824 -1.132 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.677 -3.516 -2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.255 -5.570 -2.499 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.522 -5.656 -0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.516 -5.420 -3.958 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.243 -7.043 0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.595 -6.717 -4.346 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.324 -8.337 -0.376 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.499 -8.174 -2.553 1.00 0.00 H new ATOM 229 N LEU A 12 -6.051 -3.639 0.605 1.00 0.00 N ATOM 230 CA LEU A 12 -7.063 -3.358 1.662 1.00 0.00 C ATOM 231 C LEU A 12 -7.334 -1.855 1.743 1.00 0.00 C ATOM 232 O LEU A 12 -8.400 -1.428 2.141 1.00 0.00 O ATOM 233 CB LEU A 12 -6.435 -3.861 2.961 1.00 0.00 C ATOM 234 CG LEU A 12 -7.167 -5.121 3.424 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.171 -6.080 4.078 1.00 0.00 C ATOM 236 CD2 LEU A 12 -8.246 -4.736 4.439 1.00 0.00 C ATOM 0 H LEU A 12 -5.121 -3.881 0.946 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.017 -3.844 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.378 -4.077 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.494 -3.090 3.729 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.630 -5.609 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.693 -6.978 4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.401 -6.353 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.708 -5.594 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.770 -5.632 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.782 -4.249 5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.956 -4.052 3.974 1.00 0.00 H new ATOM 248 N HIS A 13 -6.381 -1.049 1.365 1.00 0.00 N ATOM 249 CA HIS A 13 -6.595 0.425 1.421 1.00 0.00 C ATOM 250 C HIS A 13 -7.676 0.827 0.419 1.00 0.00 C ATOM 251 O HIS A 13 -8.328 1.842 0.566 1.00 0.00 O ATOM 252 CB HIS A 13 -5.250 1.042 1.042 1.00 0.00 C ATOM 253 CG HIS A 13 -4.914 2.142 2.010 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.710 3.268 2.152 1.00 0.00 N ATOM 255 CD2 HIS A 13 -3.875 2.304 2.894 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.144 4.050 3.089 1.00 0.00 C ATOM 257 NE2 HIS A 13 -4.023 3.510 3.575 1.00 0.00 N ATOM 0 H HIS A 13 -5.467 -1.345 1.021 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.925 0.761 2.404 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.471 0.280 1.056 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.292 1.436 0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.066 1.603 3.039 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.547 4.999 3.409 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.408 3.897 4.291 1.00 0.00 H new ATOM 265 N SER A 14 -7.879 0.031 -0.596 1.00 0.00 N ATOM 266 CA SER A 14 -8.926 0.362 -1.601 1.00 0.00 C ATOM 267 C SER A 14 -10.305 0.003 -1.044 1.00 0.00 C ATOM 268 O SER A 14 -11.326 0.326 -1.619 1.00 0.00 O ATOM 269 CB SER A 14 -8.592 -0.494 -2.823 1.00 0.00 C ATOM 270 OG SER A 14 -9.553 -0.253 -3.843 1.00 0.00 O ATOM 0 H SER A 14 -7.365 -0.833 -0.771 1.00 0.00 H new ATOM 0 HA SER A 14 -8.947 1.423 -1.851 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.592 -0.256 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.589 -1.550 -2.552 1.00 0.00 H new ATOM 0 HG SER A 14 -9.341 -0.799 -4.628 1.00 0.00 H new ATOM 276 N ALA A 15 -10.336 -0.656 0.080 1.00 0.00 N ATOM 277 CA ALA A 15 -11.641 -1.033 0.693 1.00 0.00 C ATOM 278 C ALA A 15 -12.275 0.192 1.354 1.00 0.00 C ATOM 279 O ALA A 15 -13.423 0.175 1.751 1.00 0.00 O ATOM 280 CB ALA A 15 -11.295 -2.090 1.741 1.00 0.00 C ATOM 0 H ALA A 15 -9.511 -0.951 0.603 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.355 -1.409 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.206 -2.420 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.818 -2.941 1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.613 -1.663 2.477 1.00 0.00 H new ATOM 286 N LYS A 16 -11.531 1.257 1.471 1.00 0.00 N ATOM 287 CA LYS A 16 -12.080 2.488 2.105 1.00 0.00 C ATOM 288 C LYS A 16 -13.206 3.066 1.245 1.00 0.00 C ATOM 289 O LYS A 16 -13.912 3.966 1.655 1.00 0.00 O ATOM 290 CB LYS A 16 -10.900 3.458 2.169 1.00 0.00 C ATOM 291 CG LYS A 16 -10.657 3.867 3.623 1.00 0.00 C ATOM 292 CD LYS A 16 -9.948 2.732 4.363 1.00 0.00 C ATOM 293 CE LYS A 16 -9.023 3.319 5.433 1.00 0.00 C ATOM 294 NZ LYS A 16 -7.807 2.461 5.397 1.00 0.00 N ATOM 0 H LYS A 16 -10.564 1.328 1.154 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.502 2.294 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.006 2.989 1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.106 4.339 1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.052 4.773 3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.605 4.096 4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.681 2.070 4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.372 2.129 3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.779 4.359 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.493 3.298 6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.123 2.799 6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.069 1.478 5.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.378 2.506 4.451 1.00 0.00 H new ATOM 308 N LYS A 17 -13.380 2.557 0.058 1.00 0.00 N ATOM 309 CA LYS A 17 -14.465 3.080 -0.821 1.00 0.00 C ATOM 310 C LYS A 17 -15.834 2.725 -0.233 1.00 0.00 C ATOM 311 O LYS A 17 -16.860 3.165 -0.712 1.00 0.00 O ATOM 312 CB LYS A 17 -14.257 2.377 -2.165 1.00 0.00 C ATOM 313 CG LYS A 17 -14.406 0.865 -1.975 1.00 0.00 C ATOM 314 CD LYS A 17 -14.990 0.241 -3.244 1.00 0.00 C ATOM 315 CE LYS A 17 -15.736 -1.047 -2.884 1.00 0.00 C ATOM 316 NZ LYS A 17 -15.787 -1.830 -4.150 1.00 0.00 N ATOM 0 H LYS A 17 -12.820 1.804 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.433 4.165 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -14.984 2.737 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.268 2.609 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.437 0.419 -1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -15.055 0.658 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.668 0.943 -3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.193 0.025 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.217 -1.598 -2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.738 -0.832 -2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -16.284 -2.728 -3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.293 -1.284 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.819 -2.026 -4.476 1.00 0.00 H new ATOM 330 N PHE A 18 -15.857 1.930 0.802 1.00 0.00 N ATOM 331 CA PHE A 18 -17.157 1.542 1.423 1.00 0.00 C ATOM 332 C PHE A 18 -17.756 2.724 2.192 1.00 0.00 C ATOM 333 O PHE A 18 -18.730 3.313 1.769 1.00 0.00 O ATOM 334 CB PHE A 18 -16.810 0.402 2.377 1.00 0.00 C ATOM 335 CG PHE A 18 -18.076 -0.306 2.802 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.911 0.270 3.768 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.414 -1.539 2.231 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.084 -0.387 4.162 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.586 -2.196 2.627 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.421 -1.620 3.592 1.00 0.00 C ATOM 0 H PHE A 18 -15.030 1.531 1.246 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.897 1.244 0.680 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.134 -0.301 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.288 0.792 3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -18.651 1.221 4.209 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.771 -1.983 1.485 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.728 0.058 4.906 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.846 -3.148 2.188 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.325 -2.127 3.896 1.00 0.00 H new HETATM 350 N NH2 A 19 -17.211 3.096 3.319 1.00 0.00 N TER 353 NH2 A 19