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+ 154:sc= -0.76 (180deg=-2.6!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -154:sc= -0.318 (180deg=-2.09!) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.027 (180deg=-0.6) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.0609 K(o=-0.061,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0.119 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 11.740 -5.789 5.338 1.00 0.00 N ATOM 2 CA LYS A 1 10.550 -5.353 4.552 1.00 0.00 C ATOM 3 C LYS A 1 9.877 -6.561 3.893 1.00 0.00 C ATOM 4 O LYS A 1 9.850 -6.690 2.685 1.00 0.00 O ATOM 5 CB LYS A 1 11.082 -4.378 3.492 1.00 0.00 C ATOM 6 CG LYS A 1 12.411 -4.880 2.909 1.00 0.00 C ATOM 7 CD LYS A 1 13.193 -3.693 2.340 1.00 0.00 C ATOM 8 CE LYS A 1 14.205 -4.188 1.304 1.00 0.00 C ATOM 9 NZ LYS A 1 14.298 -3.087 0.306 1.00 0.00 N ATOM 0 H1 LYS A 1 12.418 -5.003 5.406 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.441 -6.072 6.293 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.193 -6.596 4.864 1.00 0.00 H new ATOM 0 HA LYS A 1 9.799 -4.878 5.184 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.349 -4.266 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.223 -3.393 3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.996 -5.379 3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.224 -5.616 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.508 -2.981 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.709 -3.167 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.173 -4.389 1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.873 -5.116 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.974 -3.350 -0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.363 -2.922 -0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.623 -2.218 0.777 1.00 0.00 H new ATOM 25 N TRP A 2 9.324 -7.440 4.683 1.00 0.00 N ATOM 26 CA TRP A 2 8.642 -8.639 4.116 1.00 0.00 C ATOM 27 C TRP A 2 7.300 -8.851 4.826 1.00 0.00 C ATOM 28 O TRP A 2 6.247 -8.595 4.274 1.00 0.00 O ATOM 29 CB TRP A 2 9.600 -9.805 4.379 1.00 0.00 C ATOM 30 CG TRP A 2 9.429 -10.843 3.315 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.326 -11.610 3.149 1.00 0.00 C ATOM 32 CD2 TRP A 2 10.365 -11.242 2.272 1.00 0.00 C ATOM 33 NE1 TRP A 2 8.527 -12.454 2.072 1.00 0.00 N ATOM 34 CE2 TRP A 2 9.768 -12.265 1.499 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.662 -10.822 1.925 1.00 0.00 C ATOM 36 CZ2 TRP A 2 10.431 -12.850 0.419 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.333 -11.408 0.838 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.718 -12.421 0.088 1.00 0.00 C ATOM 0 H TRP A 2 9.315 -7.379 5.701 1.00 0.00 H new ATOM 0 HA TRP A 2 8.425 -8.539 3.053 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.630 -9.448 4.391 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.402 -10.238 5.359 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.435 -11.569 3.758 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.842 -13.133 1.742 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.145 -10.044 2.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.952 -13.629 -0.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 13.328 -11.076 0.579 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.239 -12.869 -0.745 1.00 0.00 H new ATOM 49 N LYS A 3 7.324 -9.300 6.053 1.00 0.00 N ATOM 50 CA LYS A 3 6.043 -9.504 6.789 1.00 0.00 C ATOM 51 C LYS A 3 5.520 -8.161 7.301 1.00 0.00 C ATOM 52 O LYS A 3 4.464 -8.079 7.895 1.00 0.00 O ATOM 53 CB LYS A 3 6.393 -10.422 7.959 1.00 0.00 C ATOM 54 CG LYS A 3 6.679 -11.832 7.437 1.00 0.00 C ATOM 55 CD LYS A 3 6.278 -12.861 8.496 1.00 0.00 C ATOM 56 CE LYS A 3 6.495 -14.274 7.946 1.00 0.00 C ATOM 57 NZ LYS A 3 5.867 -14.262 6.596 1.00 0.00 N ATOM 0 H LYS A 3 8.169 -9.533 6.574 1.00 0.00 H new ATOM 0 HA LYS A 3 5.266 -9.935 6.157 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.264 -10.036 8.489 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.570 -10.448 8.673 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.125 -12.009 6.515 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.737 -11.935 7.198 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.869 -12.717 9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.233 -12.724 8.773 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.556 -14.515 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.034 -15.023 8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.576 -15.227 6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.034 -13.640 6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.553 -13.911 5.897 1.00 0.00 H new ATOM 71 N LEU A 4 6.254 -7.107 7.071 1.00 0.00 N ATOM 72 CA LEU A 4 5.805 -5.767 7.540 1.00 0.00 C ATOM 73 C LEU A 4 4.685 -5.245 6.640 1.00 0.00 C ATOM 74 O LEU A 4 4.124 -4.194 6.874 1.00 0.00 O ATOM 75 CB LEU A 4 7.042 -4.875 7.433 1.00 0.00 C ATOM 76 CG LEU A 4 7.972 -5.147 8.615 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.298 -5.707 8.102 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.229 -3.842 9.371 1.00 0.00 C ATOM 0 H LEU A 4 7.147 -7.117 6.578 1.00 0.00 H new ATOM 0 HA LEU A 4 5.411 -5.793 8.556 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.563 -5.069 6.495 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.747 -3.826 7.423 1.00 0.00 H new ATOM 0 HG LEU A 4 7.507 -5.870 9.285 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.961 -5.901 8.945 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.116 -6.636 7.562 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.764 -4.984 7.433 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.892 -4.035 10.214 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.694 -3.119 8.701 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.284 -3.441 9.737 1.00 0.00 H new ATOM 90 N PHE A 5 4.353 -5.977 5.612 1.00 0.00 N ATOM 91 CA PHE A 5 3.267 -5.522 4.697 1.00 0.00 C ATOM 92 C PHE A 5 1.959 -5.358 5.471 1.00 0.00 C ATOM 93 O PHE A 5 1.011 -4.764 4.995 1.00 0.00 O ATOM 94 CB PHE A 5 3.139 -6.628 3.651 1.00 0.00 C ATOM 95 CG PHE A 5 3.030 -6.009 2.279 1.00 0.00 C ATOM 96 CD1 PHE A 5 1.784 -5.591 1.798 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.175 -5.852 1.487 1.00 0.00 C ATOM 98 CE1 PHE A 5 1.681 -5.016 0.526 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.072 -5.277 0.214 1.00 0.00 C ATOM 100 CZ PHE A 5 2.825 -4.859 -0.266 1.00 0.00 C ATOM 0 H PHE A 5 4.785 -6.868 5.366 1.00 0.00 H new ATOM 0 HA PHE A 5 3.488 -4.557 4.241 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.005 -7.289 3.696 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.260 -7.239 3.857 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.901 -5.712 2.409 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.137 -6.174 1.858 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.719 -4.693 0.155 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.954 -5.156 -0.397 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.745 -4.415 -1.247 1.00 0.00 H new ATOM 110 N LYS A 6 1.904 -5.880 6.661 1.00 0.00 N ATOM 111 CA LYS A 6 0.660 -5.755 7.475 1.00 0.00 C ATOM 112 C LYS A 6 0.460 -4.298 7.903 1.00 0.00 C ATOM 113 O LYS A 6 -0.566 -3.935 8.444 1.00 0.00 O ATOM 114 CB LYS A 6 0.892 -6.646 8.697 1.00 0.00 C ATOM 115 CG LYS A 6 -0.197 -7.718 8.760 1.00 0.00 C ATOM 116 CD LYS A 6 0.449 -9.106 8.743 1.00 0.00 C ATOM 117 CE LYS A 6 -0.642 -10.180 8.737 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.237 -10.130 7.370 1.00 0.00 N ATOM 0 H LYS A 6 2.666 -6.389 7.109 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.230 -6.052 6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.875 -7.114 8.638 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.879 -6.045 9.606 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.792 -7.594 9.665 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.876 -7.611 7.914 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.083 -9.212 7.863 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.091 -9.230 9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.225 -11.165 8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.394 -9.981 9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.659 -11.053 7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.973 -9.396 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.495 -9.907 6.676 1.00 0.00 H new ATOM 132 N LYS A 7 1.434 -3.462 7.664 1.00 0.00 N ATOM 133 CA LYS A 7 1.305 -2.032 8.053 1.00 0.00 C ATOM 134 C LYS A 7 0.712 -1.220 6.897 1.00 0.00 C ATOM 135 O LYS A 7 -0.099 -0.338 7.097 1.00 0.00 O ATOM 136 CB LYS A 7 2.734 -1.578 8.347 1.00 0.00 C ATOM 137 CG LYS A 7 2.710 -0.151 8.889 1.00 0.00 C ATOM 138 CD LYS A 7 2.603 -0.187 10.415 1.00 0.00 C ATOM 139 CE LYS A 7 3.950 0.195 11.034 1.00 0.00 C ATOM 140 NZ LYS A 7 3.749 0.046 12.503 1.00 0.00 N ATOM 0 H LYS A 7 2.315 -3.710 7.215 1.00 0.00 H new ATOM 0 HA LYS A 7 0.645 -1.893 8.909 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.198 -2.247 9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.336 -1.624 7.440 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.615 0.378 8.590 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.866 0.395 8.467 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.828 0.502 10.752 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.309 -1.183 10.746 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.749 -0.455 10.676 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.229 1.216 10.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.629 0.290 13.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.987 0.681 12.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.490 -0.938 12.720 1.00 0.00 H new ATOM 154 N ILE A 8 1.111 -1.512 5.690 1.00 0.00 N ATOM 155 CA ILE A 8 0.571 -0.758 4.522 1.00 0.00 C ATOM 156 C ILE A 8 -0.198 -1.701 3.591 1.00 0.00 C ATOM 157 O ILE A 8 0.360 -2.245 2.657 1.00 0.00 O ATOM 158 CB ILE A 8 1.800 -0.189 3.817 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.607 0.659 4.804 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.356 0.681 2.640 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.772 1.865 5.243 1.00 0.00 C ATOM 0 H ILE A 8 1.788 -2.240 5.461 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.125 0.025 4.822 1.00 0.00 H new ATOM 0 HB ILE A 8 2.420 -1.007 3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.885 0.060 5.672 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.534 0.995 4.338 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.233 1.087 2.137 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.782 0.077 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.736 1.499 3.006 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.346 2.469 5.946 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.517 2.467 4.371 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.858 1.519 5.725 1.00 0.00 H new ATOM 173 N PRO A 9 -1.458 -1.865 3.885 1.00 0.00 N ATOM 174 CA PRO A 9 -2.327 -2.752 3.078 1.00 0.00 C ATOM 175 C PRO A 9 -2.827 -2.034 1.819 1.00 0.00 C ATOM 176 O PRO A 9 -4.014 -1.852 1.634 1.00 0.00 O ATOM 177 CB PRO A 9 -3.492 -3.052 4.014 1.00 0.00 C ATOM 178 CG PRO A 9 -3.546 -1.898 4.971 1.00 0.00 C ATOM 179 CD PRO A 9 -2.185 -1.245 4.995 1.00 0.00 C ATOM 0 HA PRO A 9 -1.810 -3.646 2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.426 -3.146 3.460 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.338 -3.993 4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.307 -1.181 4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.821 -2.243 5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.261 -0.165 4.865 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.679 -1.417 5.945 1.00 0.00 H new ATOM 187 N LYS A 10 -1.941 -1.632 0.950 1.00 0.00 N ATOM 188 CA LYS A 10 -2.394 -0.940 -0.292 1.00 0.00 C ATOM 189 C LYS A 10 -3.569 -1.708 -0.899 1.00 0.00 C ATOM 190 O LYS A 10 -4.426 -1.147 -1.552 1.00 0.00 O ATOM 191 CB LYS A 10 -1.188 -0.967 -1.232 1.00 0.00 C ATOM 192 CG LYS A 10 -0.551 0.423 -1.286 1.00 0.00 C ATOM 193 CD LYS A 10 -0.707 1.007 -2.693 1.00 0.00 C ATOM 194 CE LYS A 10 0.295 2.149 -2.886 1.00 0.00 C ATOM 195 NZ LYS A 10 1.075 1.781 -4.101 1.00 0.00 N ATOM 0 H LYS A 10 -0.932 -1.751 1.043 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.730 0.080 -0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.459 -1.699 -0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.499 -1.275 -2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.024 1.079 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.505 0.360 -1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.539 0.232 -3.441 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.724 1.373 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.215 3.103 -3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.945 2.254 -2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.782 2.518 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.556 0.873 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.432 1.695 -4.914 1.00 0.00 H new ATOM 209 N PHE A 11 -3.616 -2.992 -0.679 1.00 0.00 N ATOM 210 CA PHE A 11 -4.735 -3.807 -1.230 1.00 0.00 C ATOM 211 C PHE A 11 -6.034 -3.457 -0.504 1.00 0.00 C ATOM 212 O PHE A 11 -7.031 -3.122 -1.114 1.00 0.00 O ATOM 213 CB PHE A 11 -4.338 -5.256 -0.946 1.00 0.00 C ATOM 214 CG PHE A 11 -4.830 -6.142 -2.064 1.00 0.00 C ATOM 215 CD1 PHE A 11 -4.090 -6.250 -3.247 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.025 -6.856 -1.918 1.00 0.00 C ATOM 217 CE1 PHE A 11 -4.545 -7.071 -4.285 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.481 -7.677 -2.956 1.00 0.00 C ATOM 219 CZ PHE A 11 -5.741 -7.786 -4.139 1.00 0.00 C ATOM 0 H PHE A 11 -2.925 -3.514 -0.140 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.901 -3.630 -2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.255 -5.336 -0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.763 -5.581 0.004 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.168 -5.700 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.595 -6.773 -1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.974 -7.153 -5.198 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.404 -8.226 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.092 -8.421 -4.939 1.00 0.00 H new ATOM 229 N LEU A 12 -6.027 -3.530 0.798 1.00 0.00 N ATOM 230 CA LEU A 12 -7.257 -3.202 1.572 1.00 0.00 C ATOM 231 C LEU A 12 -7.537 -1.699 1.498 1.00 0.00 C ATOM 232 O LEU A 12 -8.548 -1.224 1.978 1.00 0.00 O ATOM 233 CB LEU A 12 -6.940 -3.616 3.009 1.00 0.00 C ATOM 234 CG LEU A 12 -8.165 -4.285 3.632 1.00 0.00 C ATOM 235 CD1 LEU A 12 -8.552 -5.517 2.812 1.00 0.00 C ATOM 236 CD2 LEU A 12 -7.834 -4.710 5.065 1.00 0.00 C ATOM 0 H LEU A 12 -5.221 -3.803 1.360 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.140 -3.712 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.093 -4.302 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.653 -2.743 3.595 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.998 -3.582 3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.426 -5.992 3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.785 -5.216 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.721 -6.223 2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.705 -5.188 5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.001 -5.413 5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.560 -3.833 5.651 1.00 0.00 H new ATOM 248 N HIS A 13 -6.652 -0.949 0.901 1.00 0.00 N ATOM 249 CA HIS A 13 -6.873 0.521 0.800 1.00 0.00 C ATOM 250 C HIS A 13 -8.125 0.807 -0.033 1.00 0.00 C ATOM 251 O HIS A 13 -8.867 1.727 0.243 1.00 0.00 O ATOM 252 CB HIS A 13 -5.624 1.065 0.106 1.00 0.00 C ATOM 253 CG HIS A 13 -5.827 2.514 -0.235 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.539 3.025 -1.490 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.287 3.575 0.505 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.826 4.339 -1.470 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.286 4.727 -0.276 1.00 0.00 N ATOM 0 H HIS A 13 -5.788 -1.289 0.480 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.027 0.986 1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.756 0.952 0.756 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.421 0.493 -0.799 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.175 2.500 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.602 3.524 1.537 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.700 5.000 -2.315 1.00 0.00 H new ATOM 265 N SER A 14 -8.370 0.019 -1.045 1.00 0.00 N ATOM 266 CA SER A 14 -9.582 0.247 -1.883 1.00 0.00 C ATOM 267 C SER A 14 -10.832 -0.144 -1.096 1.00 0.00 C ATOM 268 O SER A 14 -11.940 0.228 -1.431 1.00 0.00 O ATOM 269 CB SER A 14 -9.404 -0.655 -3.104 1.00 0.00 C ATOM 270 OG SER A 14 -8.026 -0.966 -3.260 1.00 0.00 O ATOM 0 H SER A 14 -7.787 -0.769 -1.327 1.00 0.00 H new ATOM 0 HA SER A 14 -9.698 1.291 -2.174 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.984 -1.570 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.780 -0.156 -3.997 1.00 0.00 H new ATOM 0 HG SER A 14 -7.908 -1.546 -4.041 1.00 0.00 H new ATOM 276 N ALA A 15 -10.650 -0.885 -0.043 1.00 0.00 N ATOM 277 CA ALA A 15 -11.812 -1.306 0.791 1.00 0.00 C ATOM 278 C ALA A 15 -12.348 -0.108 1.575 1.00 0.00 C ATOM 279 O ALA A 15 -13.475 -0.103 2.030 1.00 0.00 O ATOM 280 CB ALA A 15 -11.253 -2.368 1.739 1.00 0.00 C ATOM 0 H ALA A 15 -9.743 -1.220 0.280 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.638 -1.693 0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.049 -2.730 2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.852 -3.199 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.459 -1.933 2.346 1.00 0.00 H new ATOM 286 N LYS A 16 -11.550 0.913 1.729 1.00 0.00 N ATOM 287 CA LYS A 16 -12.013 2.115 2.474 1.00 0.00 C ATOM 288 C LYS A 16 -13.002 2.903 1.604 1.00 0.00 C ATOM 289 O LYS A 16 -13.925 3.522 2.098 1.00 0.00 O ATOM 290 CB LYS A 16 -10.725 2.912 2.772 1.00 0.00 C ATOM 291 CG LYS A 16 -10.751 4.292 2.099 1.00 0.00 C ATOM 292 CD LYS A 16 -9.426 5.013 2.354 1.00 0.00 C ATOM 293 CE LYS A 16 -9.171 6.027 1.237 1.00 0.00 C ATOM 294 NZ LYS A 16 -9.745 7.308 1.738 1.00 0.00 N ATOM 0 H LYS A 16 -10.597 0.966 1.370 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.542 1.881 3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.611 3.033 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.859 2.351 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.916 4.182 1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.579 4.883 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.456 5.519 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.610 4.292 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.105 6.126 1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.648 5.718 0.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.608 8.052 1.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.762 7.185 1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.267 7.581 2.620 1.00 0.00 H new ATOM 308 N LYS A 17 -12.820 2.875 0.310 1.00 0.00 N ATOM 309 CA LYS A 17 -13.755 3.610 -0.588 1.00 0.00 C ATOM 310 C LYS A 17 -15.087 2.861 -0.664 1.00 0.00 C ATOM 311 O LYS A 17 -16.074 3.370 -1.156 1.00 0.00 O ATOM 312 CB LYS A 17 -13.068 3.625 -1.956 1.00 0.00 C ATOM 313 CG LYS A 17 -13.244 5.000 -2.603 1.00 0.00 C ATOM 314 CD LYS A 17 -12.346 6.018 -1.895 1.00 0.00 C ATOM 315 CE LYS A 17 -11.496 6.757 -2.931 1.00 0.00 C ATOM 316 NZ LYS A 17 -11.437 8.163 -2.443 1.00 0.00 N ATOM 0 H LYS A 17 -12.066 2.376 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.968 4.619 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.008 3.397 -1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.494 2.853 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.990 4.950 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.286 5.313 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.955 6.728 -1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.703 5.512 -1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.499 6.323 -3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.944 6.701 -3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.870 8.735 -3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.400 8.552 -2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.999 8.185 -1.500 1.00 0.00 H new ATOM 330 N PHE A 18 -15.115 1.651 -0.176 1.00 0.00 N ATOM 331 CA PHE A 18 -16.374 0.854 -0.211 1.00 0.00 C ATOM 332 C PHE A 18 -17.286 1.259 0.954 1.00 0.00 C ATOM 333 O PHE A 18 -18.310 0.648 1.186 1.00 0.00 O ATOM 334 CB PHE A 18 -15.911 -0.602 -0.071 1.00 0.00 C ATOM 335 CG PHE A 18 -17.047 -1.460 0.435 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.041 -1.899 -0.446 1.00 0.00 C ATOM 337 CD2 PHE A 18 -17.103 -1.815 1.788 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.092 -2.695 0.026 1.00 0.00 C ATOM 339 CE2 PHE A 18 -18.153 -2.609 2.260 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.148 -3.050 1.379 1.00 0.00 C ATOM 0 H PHE A 18 -14.316 1.178 0.247 1.00 0.00 H new ATOM 0 HA PHE A 18 -16.950 1.011 -1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.563 -0.976 -1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.067 -0.659 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.998 -1.624 -1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.335 -1.476 2.467 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.859 -3.035 -0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -18.196 -2.882 3.304 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.958 -3.664 1.743 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.954 2.276 1.700 1.00 0.00 N TER 353 NH2 A 19