USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 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+ -135:sc= 0.06 (180deg=0) 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+ 150:sc= 0 (180deg=-0.0162) USER MOD Single : A 7 LYS NZ :NH3+ 138:sc= -0.816 (180deg=-2.77!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.757) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= -0.378 (180deg=-2.41!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.109 6.075 -2.388 1.00 0.00 N ATOM 2 CA LYS A 1 -9.254 4.940 -2.843 1.00 0.00 C ATOM 3 C LYS A 1 -8.097 4.725 -1.863 1.00 0.00 C ATOM 4 O LYS A 1 -7.038 5.304 -2.002 1.00 0.00 O ATOM 5 CB LYS A 1 -8.725 5.367 -4.212 1.00 0.00 C ATOM 6 CG LYS A 1 -8.008 4.189 -4.874 1.00 0.00 C ATOM 7 CD LYS A 1 -6.496 4.418 -4.824 1.00 0.00 C ATOM 8 CE LYS A 1 -6.015 4.952 -6.176 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.539 5.091 -6.030 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.111 5.808 -2.467 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.888 6.301 -1.397 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.925 6.908 -2.982 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.806 4.001 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.548 5.706 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.040 6.208 -4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.263 3.261 -4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.337 4.084 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.251 5.127 -4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.984 3.486 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.269 4.267 -6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.481 5.909 -6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.135 5.453 -6.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.328 5.754 -5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.123 4.163 -5.813 1.00 0.00 H new ATOM 25 N TRP A 2 -8.291 3.898 -0.872 1.00 0.00 N ATOM 26 CA TRP A 2 -7.202 3.648 0.118 1.00 0.00 C ATOM 27 C TRP A 2 -7.507 2.389 0.936 1.00 0.00 C ATOM 28 O TRP A 2 -7.549 2.422 2.150 1.00 0.00 O ATOM 29 CB TRP A 2 -7.182 4.886 1.021 1.00 0.00 C ATOM 30 CG TRP A 2 -8.582 5.321 1.325 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.543 4.536 1.867 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.193 6.626 1.111 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.704 5.277 1.999 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.538 6.571 1.546 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.715 7.839 0.585 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.379 7.682 1.465 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.558 8.959 0.501 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.888 8.880 0.940 1.00 0.00 C ATOM 0 H TRP A 2 -9.156 3.384 -0.704 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.239 3.486 -0.366 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.653 4.662 1.947 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.639 5.695 0.531 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.423 3.501 2.150 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.575 4.912 2.384 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.693 7.910 0.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.402 7.616 1.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.180 9.886 0.096 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.532 9.744 0.872 1.00 0.00 H new ATOM 49 N LYS A 3 -7.716 1.280 0.280 1.00 0.00 N ATOM 50 CA LYS A 3 -8.015 0.018 1.019 1.00 0.00 C ATOM 51 C LYS A 3 -6.878 -0.990 0.820 1.00 0.00 C ATOM 52 O LYS A 3 -6.890 -2.079 1.366 1.00 0.00 O ATOM 53 CB LYS A 3 -9.314 -0.501 0.398 1.00 0.00 C ATOM 54 CG LYS A 3 -9.980 -1.496 1.352 1.00 0.00 C ATOM 55 CD LYS A 3 -11.501 -1.327 1.290 1.00 0.00 C ATOM 56 CE LYS A 3 -12.055 -2.089 0.082 1.00 0.00 C ATOM 57 NZ LYS A 3 -13.497 -1.713 0.004 1.00 0.00 N ATOM 0 H LYS A 3 -7.693 1.192 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.112 0.176 2.093 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.989 0.330 0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.105 -0.982 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.706 -2.515 1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.627 -1.332 2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.956 -1.700 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.757 -0.270 1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.527 -1.814 -0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.936 -3.165 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.939 -2.199 -0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.977 -1.993 0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.581 -0.684 -0.124 1.00 0.00 H new ATOM 71 N LEU A 4 -5.894 -0.635 0.041 1.00 0.00 N ATOM 72 CA LEU A 4 -4.758 -1.570 -0.196 1.00 0.00 C ATOM 73 C LEU A 4 -3.866 -1.639 1.039 1.00 0.00 C ATOM 74 O LEU A 4 -3.115 -2.576 1.226 1.00 0.00 O ATOM 75 CB LEU A 4 -4.000 -0.983 -1.386 1.00 0.00 C ATOM 76 CG LEU A 4 -4.876 -1.073 -2.636 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.326 0.330 -3.046 1.00 0.00 C ATOM 78 CD2 LEU A 4 -4.072 -1.706 -3.774 1.00 0.00 C ATOM 0 H LEU A 4 -5.827 0.261 -0.441 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.094 -2.588 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.735 0.056 -1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.067 -1.525 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.752 -1.686 -2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.950 0.266 -3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.897 0.781 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.452 0.945 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.694 -1.771 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.197 -1.092 -3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.752 -2.706 -3.481 1.00 0.00 H new ATOM 90 N PHE A 5 -3.962 -0.665 1.891 1.00 0.00 N ATOM 91 CA PHE A 5 -3.139 -0.680 3.131 1.00 0.00 C ATOM 92 C PHE A 5 -3.631 -1.799 4.049 1.00 0.00 C ATOM 93 O PHE A 5 -3.026 -2.108 5.056 1.00 0.00 O ATOM 94 CB PHE A 5 -3.372 0.683 3.781 1.00 0.00 C ATOM 95 CG PHE A 5 -2.077 1.198 4.364 1.00 0.00 C ATOM 96 CD1 PHE A 5 -1.372 0.429 5.298 1.00 0.00 C ATOM 97 CD2 PHE A 5 -1.580 2.447 3.969 1.00 0.00 C ATOM 98 CE1 PHE A 5 -0.171 0.908 5.837 1.00 0.00 C ATOM 99 CE2 PHE A 5 -0.379 2.926 4.507 1.00 0.00 C ATOM 100 CZ PHE A 5 0.325 2.156 5.441 1.00 0.00 C ATOM 0 H PHE A 5 -4.575 0.144 1.785 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.082 -0.855 2.933 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.755 1.388 3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.126 0.599 4.563 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.754 -0.534 5.603 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.124 3.041 3.249 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.372 0.315 6.558 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.004 3.889 4.202 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.251 2.525 5.856 1.00 0.00 H new ATOM 110 N LYS A 6 -4.733 -2.402 3.703 1.00 0.00 N ATOM 111 CA LYS A 6 -5.287 -3.501 4.544 1.00 0.00 C ATOM 112 C LYS A 6 -5.197 -4.831 3.799 1.00 0.00 C ATOM 113 O LYS A 6 -5.410 -5.888 4.361 1.00 0.00 O ATOM 114 CB LYS A 6 -6.750 -3.122 4.787 1.00 0.00 C ATOM 115 CG LYS A 6 -6.855 -1.621 5.068 1.00 0.00 C ATOM 116 CD LYS A 6 -5.976 -1.264 6.267 1.00 0.00 C ATOM 117 CE LYS A 6 -6.744 -1.544 7.559 1.00 0.00 C ATOM 118 NZ LYS A 6 -7.547 -0.314 7.802 1.00 0.00 N ATOM 0 H LYS A 6 -5.277 -2.180 2.869 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.738 -3.620 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.352 -3.382 3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.147 -3.688 5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.541 -1.053 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.891 -1.350 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.056 -1.847 6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.689 -0.214 6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.385 -2.420 7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.064 -1.742 8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.423 -0.565 8.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.996 0.352 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.784 0.131 6.892 1.00 0.00 H new ATOM 132 N LYS A 7 -4.877 -4.786 2.540 1.00 0.00 N ATOM 133 CA LYS A 7 -4.765 -6.049 1.756 1.00 0.00 C ATOM 134 C LYS A 7 -3.414 -6.102 1.042 1.00 0.00 C ATOM 135 O LYS A 7 -3.268 -6.710 0.000 1.00 0.00 O ATOM 136 CB LYS A 7 -5.909 -5.995 0.749 1.00 0.00 C ATOM 137 CG LYS A 7 -5.702 -4.819 -0.206 1.00 0.00 C ATOM 138 CD LYS A 7 -6.264 -5.178 -1.582 1.00 0.00 C ATOM 139 CE LYS A 7 -5.162 -5.810 -2.434 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.966 -4.869 -3.571 1.00 0.00 N ATOM 0 H LYS A 7 -4.688 -3.931 2.017 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.826 -6.937 2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.956 -6.928 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.860 -5.889 1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.199 -3.930 0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.641 -4.582 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.099 -5.871 -1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.651 -4.285 -2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.243 -5.934 -1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.454 -6.799 -2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.949 -4.761 -3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.438 -5.245 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.373 -3.943 -3.330 1.00 0.00 H new ATOM 154 N ILE A 8 -2.429 -5.464 1.603 1.00 0.00 N ATOM 155 CA ILE A 8 -1.076 -5.463 0.976 1.00 0.00 C ATOM 156 C ILE A 8 -0.013 -5.808 2.024 1.00 0.00 C ATOM 157 O ILE A 8 -0.011 -5.260 3.109 1.00 0.00 O ATOM 158 CB ILE A 8 -0.884 -4.036 0.463 1.00 0.00 C ATOM 159 CG1 ILE A 8 -1.822 -3.792 -0.721 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.565 -3.842 0.012 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.424 -4.701 -1.885 1.00 0.00 C ATOM 0 H ILE A 8 -2.501 -4.939 2.475 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.985 -6.199 0.177 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.111 -3.330 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.853 -3.989 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.772 -2.747 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.699 -2.824 -0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.235 -4.017 0.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.795 -4.547 -0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.093 -4.527 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.399 -4.482 -2.184 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.496 -5.743 -1.574 1.00 0.00 H new ATOM 173 N PRO A 9 0.857 -6.712 1.664 1.00 0.00 N ATOM 174 CA PRO A 9 1.936 -7.137 2.587 1.00 0.00 C ATOM 175 C PRO A 9 3.005 -6.046 2.702 1.00 0.00 C ATOM 176 O PRO A 9 2.763 -4.892 2.408 1.00 0.00 O ATOM 177 CB PRO A 9 2.499 -8.392 1.927 1.00 0.00 C ATOM 178 CG PRO A 9 2.172 -8.249 0.474 1.00 0.00 C ATOM 179 CD PRO A 9 0.920 -7.414 0.378 1.00 0.00 C ATOM 0 HA PRO A 9 1.585 -7.320 3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.575 -8.470 2.083 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.050 -9.293 2.345 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.994 -7.772 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.019 -9.226 0.016 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.971 -6.714 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.038 -8.035 0.219 1.00 0.00 H new ATOM 187 N LYS A 10 4.183 -6.402 3.136 1.00 0.00 N ATOM 188 CA LYS A 10 5.266 -5.387 3.280 1.00 0.00 C ATOM 189 C LYS A 10 5.865 -5.036 1.914 1.00 0.00 C ATOM 190 O LYS A 10 6.795 -4.259 1.818 1.00 0.00 O ATOM 191 CB LYS A 10 6.316 -6.059 4.164 1.00 0.00 C ATOM 192 CG LYS A 10 7.311 -5.012 4.665 1.00 0.00 C ATOM 193 CD LYS A 10 8.730 -5.577 4.581 1.00 0.00 C ATOM 194 CE LYS A 10 9.639 -4.831 5.561 1.00 0.00 C ATOM 195 NZ LYS A 10 11.024 -5.130 5.102 1.00 0.00 N ATOM 0 H LYS A 10 4.443 -7.353 3.398 1.00 0.00 H new ATOM 0 HA LYS A 10 4.898 -4.455 3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.834 -6.551 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.839 -6.832 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.233 -4.105 4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.078 -4.736 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.723 -6.642 4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.113 -5.476 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.441 -3.759 5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.480 -5.171 6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.707 -4.653 5.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.186 -6.157 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.148 -4.789 4.127 1.00 0.00 H new ATOM 209 N PHE A 11 5.337 -5.592 0.859 1.00 0.00 N ATOM 210 CA PHE A 11 5.880 -5.281 -0.492 1.00 0.00 C ATOM 211 C PHE A 11 5.604 -3.824 -0.829 1.00 0.00 C ATOM 212 O PHE A 11 6.502 -3.030 -1.029 1.00 0.00 O ATOM 213 CB PHE A 11 5.124 -6.212 -1.441 1.00 0.00 C ATOM 214 CG PHE A 11 5.860 -6.304 -2.756 1.00 0.00 C ATOM 215 CD1 PHE A 11 7.182 -6.765 -2.791 1.00 0.00 C ATOM 216 CD2 PHE A 11 5.219 -5.928 -3.942 1.00 0.00 C ATOM 217 CE1 PHE A 11 7.861 -6.851 -4.012 1.00 0.00 C ATOM 218 CE2 PHE A 11 5.898 -6.014 -5.162 1.00 0.00 C ATOM 219 CZ PHE A 11 7.219 -6.475 -5.198 1.00 0.00 C ATOM 0 H PHE A 11 4.555 -6.247 0.874 1.00 0.00 H new ATOM 0 HA PHE A 11 6.958 -5.427 -0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.030 -7.202 -0.996 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.113 -5.838 -1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.678 -7.054 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.200 -5.571 -3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.880 -7.207 -4.039 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.402 -5.724 -6.077 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.743 -6.541 -6.140 1.00 0.00 H new ATOM 229 N LEU A 12 4.362 -3.476 -0.879 1.00 0.00 N ATOM 230 CA LEU A 12 3.988 -2.066 -1.187 1.00 0.00 C ATOM 231 C LEU A 12 3.985 -1.234 0.096 1.00 0.00 C ATOM 232 O LEU A 12 3.895 -0.020 0.067 1.00 0.00 O ATOM 233 CB LEU A 12 2.584 -2.148 -1.786 1.00 0.00 C ATOM 234 CG LEU A 12 2.624 -1.691 -3.245 1.00 0.00 C ATOM 235 CD1 LEU A 12 1.976 -2.756 -4.131 1.00 0.00 C ATOM 236 CD2 LEU A 12 1.858 -0.373 -3.386 1.00 0.00 C ATOM 0 H LEU A 12 3.576 -4.106 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 12 4.689 -1.589 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.210 -3.170 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.897 -1.522 -1.216 1.00 0.00 H new ATOM 0 HG LEU A 12 3.659 -1.545 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.004 -2.431 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.521 -3.695 -4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.940 -2.903 -3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.885 -0.046 -4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.822 -0.519 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.320 0.386 -2.754 1.00 0.00 H new ATOM 248 N HIS A 13 4.083 -1.883 1.221 1.00 0.00 N ATOM 249 CA HIS A 13 4.086 -1.142 2.514 1.00 0.00 C ATOM 250 C HIS A 13 5.326 -0.261 2.611 1.00 0.00 C ATOM 251 O HIS A 13 5.283 0.849 3.105 1.00 0.00 O ATOM 252 CB HIS A 13 4.104 -2.225 3.594 1.00 0.00 C ATOM 253 CG HIS A 13 3.267 -1.782 4.764 1.00 0.00 C ATOM 254 ND1 HIS A 13 2.154 -2.490 5.188 1.00 0.00 N ATOM 255 CD2 HIS A 13 3.371 -0.705 5.609 1.00 0.00 C ATOM 256 CE1 HIS A 13 1.637 -1.837 6.245 1.00 0.00 C ATOM 257 NE2 HIS A 13 2.341 -0.742 6.544 1.00 0.00 N ATOM 0 H HIS A 13 4.161 -2.897 1.302 1.00 0.00 H new ATOM 0 HA HIS A 13 3.223 -0.484 2.617 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.718 -3.161 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.128 -2.415 3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.136 0.055 5.556 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.759 -2.159 6.786 1.00 0.00 H new ATOM 0 HE2 HIS A 13 2.162 -0.076 7.296 1.00 0.00 H new ATOM 265 N SER A 14 6.427 -0.749 2.135 1.00 0.00 N ATOM 266 CA SER A 14 7.682 0.053 2.185 1.00 0.00 C ATOM 267 C SER A 14 7.730 1.021 1.003 1.00 0.00 C ATOM 268 O SER A 14 8.658 1.792 0.857 1.00 0.00 O ATOM 269 CB SER A 14 8.815 -0.967 2.095 1.00 0.00 C ATOM 270 OG SER A 14 9.324 -1.220 3.398 1.00 0.00 O ATOM 0 H SER A 14 6.519 -1.672 1.710 1.00 0.00 H new ATOM 0 HA SER A 14 7.754 0.653 3.092 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.452 -1.892 1.648 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.608 -0.591 1.449 1.00 0.00 H new ATOM 0 HG SER A 14 10.050 -1.876 3.344 1.00 0.00 H new ATOM 276 N ALA A 15 6.733 0.993 0.163 1.00 0.00 N ATOM 277 CA ALA A 15 6.720 1.919 -1.003 1.00 0.00 C ATOM 278 C ALA A 15 6.229 3.291 -0.563 1.00 0.00 C ATOM 279 O ALA A 15 6.869 4.299 -0.786 1.00 0.00 O ATOM 280 CB ALA A 15 5.751 1.294 -2.007 1.00 0.00 C ATOM 0 H ALA A 15 5.928 0.370 0.233 1.00 0.00 H new ATOM 0 HA ALA A 15 7.711 2.054 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.690 1.924 -2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.108 0.303 -2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.763 1.209 -1.555 1.00 0.00 H new ATOM 286 N LYS A 16 5.101 3.328 0.071 1.00 0.00 N ATOM 287 CA LYS A 16 4.554 4.626 0.547 1.00 0.00 C ATOM 288 C LYS A 16 5.332 5.098 1.774 1.00 0.00 C ATOM 289 O LYS A 16 5.279 6.251 2.155 1.00 0.00 O ATOM 290 CB LYS A 16 3.097 4.335 0.906 1.00 0.00 C ATOM 291 CG LYS A 16 2.292 5.630 0.841 1.00 0.00 C ATOM 292 CD LYS A 16 1.303 5.561 -0.325 1.00 0.00 C ATOM 293 CE LYS A 16 1.661 6.628 -1.362 1.00 0.00 C ATOM 294 NZ LYS A 16 2.695 5.993 -2.225 1.00 0.00 N ATOM 0 H LYS A 16 4.527 2.512 0.284 1.00 0.00 H new ATOM 0 HA LYS A 16 4.633 5.414 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.681 3.600 0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.036 3.905 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.756 5.784 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.962 6.480 0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.331 4.571 -0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.287 5.717 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.787 6.922 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.044 7.530 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.439 6.686 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.112 5.181 -1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.256 5.668 -3.110 1.00 0.00 H new ATOM 308 N LYS A 17 6.058 4.212 2.390 1.00 0.00 N ATOM 309 CA LYS A 17 6.850 4.598 3.592 1.00 0.00 C ATOM 310 C LYS A 17 8.203 5.169 3.175 1.00 0.00 C ATOM 311 O LYS A 17 8.356 6.358 2.975 1.00 0.00 O ATOM 312 CB LYS A 17 7.022 3.304 4.389 1.00 0.00 C ATOM 313 CG LYS A 17 5.737 3.016 5.169 1.00 0.00 C ATOM 314 CD LYS A 17 6.070 2.791 6.646 1.00 0.00 C ATOM 315 CE LYS A 17 6.287 4.141 7.337 1.00 0.00 C ATOM 316 NZ LYS A 17 5.036 4.914 7.090 1.00 0.00 N ATOM 0 H LYS A 17 6.139 3.233 2.114 1.00 0.00 H new ATOM 0 HA LYS A 17 6.356 5.370 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.246 2.476 3.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.865 3.395 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.043 3.850 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.241 2.136 4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.260 2.248 7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.966 2.176 6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.466 4.012 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.156 4.657 6.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.871 5.569 7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.131 5.455 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.233 4.258 7.010 1.00 0.00 H new ATOM 330 N PHE A 18 9.184 4.330 3.042 1.00 0.00 N ATOM 331 CA PHE A 18 10.535 4.818 2.638 1.00 0.00 C ATOM 332 C PHE A 18 11.250 3.767 1.784 1.00 0.00 C ATOM 333 O PHE A 18 11.606 4.023 0.650 1.00 0.00 O ATOM 334 CB PHE A 18 11.282 5.042 3.953 1.00 0.00 C ATOM 335 CG PHE A 18 12.092 6.313 3.865 1.00 0.00 C ATOM 336 CD1 PHE A 18 13.147 6.409 2.950 1.00 0.00 C ATOM 337 CD2 PHE A 18 11.789 7.397 4.700 1.00 0.00 C ATOM 338 CE1 PHE A 18 13.900 7.587 2.869 1.00 0.00 C ATOM 339 CE2 PHE A 18 12.542 8.575 4.619 1.00 0.00 C ATOM 340 CZ PHE A 18 13.598 8.669 3.704 1.00 0.00 C ATOM 0 H PHE A 18 9.114 3.324 3.195 1.00 0.00 H new ATOM 0 HA PHE A 18 10.483 5.726 2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 18 10.574 5.107 4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 18 11.936 4.195 4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 18 13.380 5.574 2.306 1.00 0.00 H new ATOM 0 HD2 PHE A 18 10.975 7.324 5.406 1.00 0.00 H new ATOM 0 HE1 PHE A 18 14.713 7.661 2.162 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.308 9.411 5.262 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.180 9.577 3.643 1.00 0.00 H new HETATM 350 N NH2 A 19 11.480 2.585 2.284 1.00 0.00 N TER 353 NH2 A 19