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+ -115:sc= -0.416 (180deg=-1.71!) 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+ 180:sc= 0 (180deg=0) 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 HD1:sc= -0.0899 X(o=-0.09,f=-0.0091) USER MOD Single : A 14 SER OG : rot 170:sc= -0.114 USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= 0.963 (180deg=-0.13) USER MOD Single : A 17 LYS NZ :NH3+ -139:sc= -0.372 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.934 1.395 -0.038 1.00 0.00 N ATOM 2 CA LYS A 1 -13.758 1.068 -1.240 1.00 0.00 C ATOM 3 C LYS A 1 -13.278 -0.246 -1.861 1.00 0.00 C ATOM 4 O LYS A 1 -14.031 -1.189 -2.005 1.00 0.00 O ATOM 5 CB LYS A 1 -13.540 2.231 -2.211 1.00 0.00 C ATOM 6 CG LYS A 1 -14.228 3.484 -1.667 1.00 0.00 C ATOM 7 CD LYS A 1 -15.675 3.150 -1.298 1.00 0.00 C ATOM 8 CE LYS A 1 -15.780 2.929 0.212 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.706 3.993 0.692 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.533 1.366 0.812 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.166 0.700 0.056 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.528 2.347 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.812 0.942 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.474 2.416 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.942 1.980 -3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.694 3.854 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.205 4.278 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.336 3.961 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.000 2.256 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.167 1.936 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.804 3.008 0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.829 3.908 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.308 4.927 0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.628 3.888 0.223 1.00 0.00 H new ATOM 25 N TRP A 2 -12.029 -0.314 -2.227 1.00 0.00 N ATOM 26 CA TRP A 2 -11.497 -1.568 -2.835 1.00 0.00 C ATOM 27 C TRP A 2 -9.964 -1.550 -2.851 1.00 0.00 C ATOM 28 O TRP A 2 -9.323 -2.577 -2.751 1.00 0.00 O ATOM 29 CB TRP A 2 -12.046 -1.584 -4.263 1.00 0.00 C ATOM 30 CG TRP A 2 -11.806 -2.929 -4.870 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.224 -3.148 -6.072 1.00 0.00 C ATOM 32 CD2 TRP A 2 -12.128 -4.242 -4.325 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.170 -4.512 -6.300 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.715 -5.228 -5.252 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.733 -4.668 -3.129 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.895 -6.589 -5.000 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.916 -6.037 -2.872 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.498 -6.995 -3.807 1.00 0.00 C ATOM 0 H TRP A 2 -11.353 0.443 -2.132 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.796 -2.452 -2.272 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.113 -1.360 -4.257 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.561 -0.811 -4.860 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -10.861 -2.384 -6.743 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.776 -4.937 -7.139 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.059 -3.938 -2.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.570 -7.323 -5.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.381 -6.353 -1.950 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.642 -8.046 -3.605 1.00 0.00 H new ATOM 49 N LYS A 3 -9.371 -0.395 -2.987 1.00 0.00 N ATOM 50 CA LYS A 3 -7.882 -0.323 -3.022 1.00 0.00 C ATOM 51 C LYS A 3 -7.316 0.007 -1.637 1.00 0.00 C ATOM 52 O LYS A 3 -6.441 0.840 -1.502 1.00 0.00 O ATOM 53 CB LYS A 3 -7.566 0.802 -4.008 1.00 0.00 C ATOM 54 CG LYS A 3 -7.528 0.236 -5.428 1.00 0.00 C ATOM 55 CD LYS A 3 -8.676 0.833 -6.245 1.00 0.00 C ATOM 56 CE LYS A 3 -8.860 0.029 -7.534 1.00 0.00 C ATOM 57 NZ LYS A 3 -9.613 0.934 -8.446 1.00 0.00 N ATOM 0 H LYS A 3 -9.852 0.500 -3.075 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.438 -1.273 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.320 1.586 -3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.608 1.259 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.573 0.469 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.613 -0.850 -5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.597 0.820 -5.661 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.464 1.876 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.899 -0.254 -7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.411 -0.893 -7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.778 0.453 -9.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.526 1.181 -8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.061 1.800 -8.609 1.00 0.00 H new ATOM 71 N LEU A 4 -7.789 -0.642 -0.607 1.00 0.00 N ATOM 72 CA LEU A 4 -7.245 -0.353 0.750 1.00 0.00 C ATOM 73 C LEU A 4 -5.761 -0.686 0.772 1.00 0.00 C ATOM 74 O LEU A 4 -5.003 -0.185 1.579 1.00 0.00 O ATOM 75 CB LEU A 4 -8.021 -1.257 1.708 1.00 0.00 C ATOM 76 CG LEU A 4 -7.681 -2.720 1.417 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.904 -3.311 2.595 1.00 0.00 C ATOM 78 CD2 LEU A 4 -8.974 -3.511 1.212 1.00 0.00 C ATOM 0 H LEU A 4 -8.520 -1.352 -0.645 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.352 0.695 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.769 -1.012 2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.092 -1.092 1.593 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.070 -2.778 0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.663 -4.353 2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.982 -2.748 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.512 -3.254 3.498 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.734 -4.554 1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.584 -3.452 2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.527 -3.092 0.372 1.00 0.00 H new ATOM 90 N PHE A 5 -5.346 -1.513 -0.132 1.00 0.00 N ATOM 91 CA PHE A 5 -3.910 -1.880 -0.212 1.00 0.00 C ATOM 92 C PHE A 5 -3.130 -0.726 -0.837 1.00 0.00 C ATOM 93 O PHE A 5 -1.918 -0.752 -0.926 1.00 0.00 O ATOM 94 CB PHE A 5 -3.877 -3.096 -1.131 1.00 0.00 C ATOM 95 CG PHE A 5 -2.889 -4.108 -0.606 1.00 0.00 C ATOM 96 CD1 PHE A 5 -3.220 -4.900 0.499 1.00 0.00 C ATOM 97 CD2 PHE A 5 -1.642 -4.256 -1.225 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.304 -5.839 0.987 1.00 0.00 C ATOM 99 CE2 PHE A 5 -0.726 -5.195 -0.738 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.057 -5.987 0.368 1.00 0.00 C ATOM 0 H PHE A 5 -5.944 -1.957 -0.829 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.468 -2.089 0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.869 -3.542 -1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.599 -2.793 -2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.183 -4.787 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.387 -3.645 -2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.559 -6.449 1.841 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.236 -5.309 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.350 -6.712 0.744 1.00 0.00 H new ATOM 110 N LYS A 6 -3.825 0.284 -1.281 1.00 0.00 N ATOM 111 CA LYS A 6 -3.135 1.441 -1.914 1.00 0.00 C ATOM 112 C LYS A 6 -3.479 2.740 -1.187 1.00 0.00 C ATOM 113 O LYS A 6 -2.822 3.749 -1.355 1.00 0.00 O ATOM 114 CB LYS A 6 -3.659 1.475 -3.347 1.00 0.00 C ATOM 115 CG LYS A 6 -3.065 2.680 -4.071 1.00 0.00 C ATOM 116 CD LYS A 6 -2.545 2.245 -5.441 1.00 0.00 C ATOM 117 CE LYS A 6 -3.711 2.174 -6.428 1.00 0.00 C ATOM 118 NZ LYS A 6 -3.096 2.397 -7.766 1.00 0.00 N ATOM 0 H LYS A 6 -4.841 0.358 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.050 1.341 -1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.391 0.555 -3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.747 1.536 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.821 3.457 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.254 3.109 -3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.794 2.950 -5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.058 1.273 -5.366 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.211 1.207 -6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.462 2.932 -6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.834 2.363 -8.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.633 3.328 -7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.390 1.656 -7.952 1.00 0.00 H new ATOM 132 N LYS A 7 -4.496 2.726 -0.378 1.00 0.00 N ATOM 133 CA LYS A 7 -4.867 3.968 0.362 1.00 0.00 C ATOM 134 C LYS A 7 -3.811 4.259 1.426 1.00 0.00 C ATOM 135 O LYS A 7 -3.722 5.346 1.961 1.00 0.00 O ATOM 136 CB LYS A 7 -6.228 3.676 1.002 1.00 0.00 C ATOM 137 CG LYS A 7 -6.042 2.845 2.276 1.00 0.00 C ATOM 138 CD LYS A 7 -6.014 3.775 3.492 1.00 0.00 C ATOM 139 CE LYS A 7 -7.329 4.555 3.569 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.686 4.569 5.015 1.00 0.00 N ATOM 0 H LYS A 7 -5.087 1.915 -0.195 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.921 4.842 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.735 4.611 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.863 3.139 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.854 2.124 2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.115 2.275 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.869 3.195 4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.174 4.465 3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.211 5.567 3.182 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.107 4.076 2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.578 5.087 5.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.799 3.592 5.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.930 5.037 5.555 1.00 0.00 H new ATOM 154 N ILE A 8 -3.009 3.282 1.725 1.00 0.00 N ATOM 155 CA ILE A 8 -1.941 3.462 2.743 1.00 0.00 C ATOM 156 C ILE A 8 -0.593 3.637 2.040 1.00 0.00 C ATOM 157 O ILE A 8 -0.329 2.987 1.050 1.00 0.00 O ATOM 158 CB ILE A 8 -1.968 2.165 3.553 1.00 0.00 C ATOM 159 CG1 ILE A 8 -3.219 2.145 4.433 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.723 2.075 4.436 1.00 0.00 C ATOM 161 CD1 ILE A 8 -3.391 0.754 5.046 1.00 0.00 C ATOM 0 H ILE A 8 -3.047 2.354 1.303 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.089 4.339 3.373 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.983 1.315 2.871 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.134 2.893 5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.097 2.404 3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.750 1.149 5.010 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.169 2.088 3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.699 2.924 5.119 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.283 0.740 5.673 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.495 0.016 4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.518 0.513 5.652 1.00 0.00 H new ATOM 173 N PRO A 9 0.218 4.511 2.572 1.00 0.00 N ATOM 174 CA PRO A 9 1.555 4.771 1.974 1.00 0.00 C ATOM 175 C PRO A 9 2.492 3.563 2.137 1.00 0.00 C ATOM 176 O PRO A 9 3.647 3.610 1.756 1.00 0.00 O ATOM 177 CB PRO A 9 2.066 5.977 2.760 1.00 0.00 C ATOM 178 CG PRO A 9 1.329 5.928 4.059 1.00 0.00 C ATOM 179 CD PRO A 9 -0.022 5.335 3.763 1.00 0.00 C ATOM 0 HA PRO A 9 1.508 4.951 0.900 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.144 5.920 2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.869 6.908 2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.867 5.322 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.229 6.926 4.486 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.389 4.737 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.767 6.108 3.573 1.00 0.00 H new ATOM 187 N LYS A 10 2.015 2.479 2.690 1.00 0.00 N ATOM 188 CA LYS A 10 2.894 1.289 2.853 1.00 0.00 C ATOM 189 C LYS A 10 3.190 0.663 1.492 1.00 0.00 C ATOM 190 O LYS A 10 4.066 -0.169 1.359 1.00 0.00 O ATOM 191 CB LYS A 10 2.108 0.319 3.734 1.00 0.00 C ATOM 192 CG LYS A 10 1.961 0.910 5.137 1.00 0.00 C ATOM 193 CD LYS A 10 3.314 0.860 5.851 1.00 0.00 C ATOM 194 CE LYS A 10 3.165 1.397 7.276 1.00 0.00 C ATOM 195 NZ LYS A 10 4.373 0.906 7.997 1.00 0.00 N ATOM 0 H LYS A 10 1.061 2.368 3.033 1.00 0.00 H new ATOM 0 HA LYS A 10 3.854 1.547 3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.125 0.133 3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.621 -0.641 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.607 1.939 5.075 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.217 0.350 5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.686 -0.164 5.875 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.047 1.452 5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.114 2.486 7.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.250 1.032 7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.345 1.233 8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.390 -0.134 7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.228 1.275 7.534 1.00 0.00 H new ATOM 209 N PHE A 11 2.476 1.062 0.477 1.00 0.00 N ATOM 210 CA PHE A 11 2.738 0.487 -0.874 1.00 0.00 C ATOM 211 C PHE A 11 4.049 1.045 -1.405 1.00 0.00 C ATOM 212 O PHE A 11 4.708 0.450 -2.233 1.00 0.00 O ATOM 213 CB PHE A 11 1.551 0.903 -1.759 1.00 0.00 C ATOM 214 CG PHE A 11 1.631 2.373 -2.128 1.00 0.00 C ATOM 215 CD1 PHE A 11 2.656 2.844 -2.961 1.00 0.00 C ATOM 216 CD2 PHE A 11 0.665 3.263 -1.645 1.00 0.00 C ATOM 217 CE1 PHE A 11 2.714 4.200 -3.305 1.00 0.00 C ATOM 218 CE2 PHE A 11 0.723 4.619 -1.988 1.00 0.00 C ATOM 219 CZ PHE A 11 1.748 5.087 -2.818 1.00 0.00 C ATOM 0 H PHE A 11 1.729 1.755 0.522 1.00 0.00 H new ATOM 0 HA PHE A 11 2.829 -0.599 -0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.540 0.298 -2.665 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.616 0.707 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.402 2.160 -3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.127 2.903 -1.006 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.504 4.561 -3.946 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.023 5.304 -1.612 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.793 6.133 -3.083 1.00 0.00 H new ATOM 229 N LEU A 12 4.429 2.187 -0.920 1.00 0.00 N ATOM 230 CA LEU A 12 5.701 2.805 -1.374 1.00 0.00 C ATOM 231 C LEU A 12 6.861 2.239 -0.567 1.00 0.00 C ATOM 232 O LEU A 12 7.937 2.000 -1.078 1.00 0.00 O ATOM 233 CB LEU A 12 5.538 4.301 -1.111 1.00 0.00 C ATOM 234 CG LEU A 12 6.771 5.043 -1.627 1.00 0.00 C ATOM 235 CD1 LEU A 12 6.336 6.138 -2.602 1.00 0.00 C ATOM 236 CD2 LEU A 12 7.514 5.673 -0.447 1.00 0.00 C ATOM 0 H LEU A 12 3.911 2.724 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 12 5.911 2.605 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.642 4.673 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.411 4.482 -0.044 1.00 0.00 H new ATOM 0 HG LEU A 12 7.431 4.343 -2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.215 6.667 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.805 5.688 -3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.677 6.840 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.394 6.203 -0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.855 6.374 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.823 4.892 0.247 1.00 0.00 H new ATOM 248 N HIS A 13 6.638 2.008 0.689 1.00 0.00 N ATOM 249 CA HIS A 13 7.717 1.436 1.543 1.00 0.00 C ATOM 250 C HIS A 13 7.903 -0.035 1.191 1.00 0.00 C ATOM 251 O HIS A 13 8.970 -0.601 1.339 1.00 0.00 O ATOM 252 CB HIS A 13 7.224 1.595 2.982 1.00 0.00 C ATOM 253 CG HIS A 13 8.394 1.541 3.924 1.00 0.00 C ATOM 254 ND1 HIS A 13 8.278 1.870 5.265 1.00 0.00 N ATOM 255 CD2 HIS A 13 9.709 1.199 3.733 1.00 0.00 C ATOM 256 CE1 HIS A 13 9.493 1.721 5.824 1.00 0.00 C ATOM 257 NE2 HIS A 13 10.402 1.313 4.934 1.00 0.00 N ATOM 0 H HIS A 13 5.755 2.189 1.167 1.00 0.00 H new ATOM 0 HA HIS A 13 8.677 1.932 1.401 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.697 2.543 3.094 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.513 0.805 3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.141 0.888 2.793 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.707 1.909 6.866 1.00 0.00 H new ATOM 0 HE2 HIS A 13 11.391 1.125 5.099 1.00 0.00 H new ATOM 265 N SER A 14 6.864 -0.647 0.712 1.00 0.00 N ATOM 266 CA SER A 14 6.946 -2.082 0.323 1.00 0.00 C ATOM 267 C SER A 14 7.465 -2.199 -1.108 1.00 0.00 C ATOM 268 O SER A 14 7.985 -3.219 -1.515 1.00 0.00 O ATOM 269 CB SER A 14 5.514 -2.606 0.428 1.00 0.00 C ATOM 270 OG SER A 14 4.754 -2.116 -0.670 1.00 0.00 O ATOM 0 H SER A 14 5.951 -0.214 0.571 1.00 0.00 H new ATOM 0 HA SER A 14 7.627 -2.650 0.957 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.512 -3.696 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.065 -2.286 1.368 1.00 0.00 H new ATOM 0 HG SER A 14 3.888 -2.573 -0.698 1.00 0.00 H new ATOM 276 N ALA A 15 7.335 -1.151 -1.867 1.00 0.00 N ATOM 277 CA ALA A 15 7.827 -1.179 -3.274 1.00 0.00 C ATOM 278 C ALA A 15 9.348 -1.172 -3.278 1.00 0.00 C ATOM 279 O ALA A 15 9.990 -1.910 -3.999 1.00 0.00 O ATOM 280 CB ALA A 15 7.274 0.092 -3.922 1.00 0.00 C ATOM 0 H ALA A 15 6.908 -0.272 -1.575 1.00 0.00 H new ATOM 0 HA ALA A 15 7.505 -2.070 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.596 0.140 -4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.185 0.078 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.646 0.965 -3.386 1.00 0.00 H new ATOM 286 N LYS A 16 9.922 -0.351 -2.460 1.00 0.00 N ATOM 287 CA LYS A 16 11.406 -0.289 -2.381 1.00 0.00 C ATOM 288 C LYS A 16 11.926 -1.516 -1.632 1.00 0.00 C ATOM 289 O LYS A 16 13.102 -1.820 -1.647 1.00 0.00 O ATOM 290 CB LYS A 16 11.716 0.996 -1.611 1.00 0.00 C ATOM 291 CG LYS A 16 12.735 1.828 -2.395 1.00 0.00 C ATOM 292 CD LYS A 16 13.903 2.207 -1.481 1.00 0.00 C ATOM 293 CE LYS A 16 15.035 1.191 -1.648 1.00 0.00 C ATOM 294 NZ LYS A 16 14.715 0.099 -0.687 1.00 0.00 N ATOM 0 H LYS A 16 9.428 0.287 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 16 11.881 -0.284 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.802 1.570 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.110 0.755 -0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.100 1.261 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.260 2.728 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.260 3.208 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.573 2.231 -0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.082 0.816 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.004 1.639 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.595 -0.365 -0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.230 0.497 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.097 -0.599 -1.148 1.00 0.00 H new ATOM 308 N LYS A 17 11.045 -2.227 -0.984 1.00 0.00 N ATOM 309 CA LYS A 17 11.462 -3.448 -0.235 1.00 0.00 C ATOM 310 C LYS A 17 11.489 -4.656 -1.175 1.00 0.00 C ATOM 311 O LYS A 17 11.912 -5.734 -0.808 1.00 0.00 O ATOM 312 CB LYS A 17 10.396 -3.634 0.846 1.00 0.00 C ATOM 313 CG LYS A 17 11.070 -3.836 2.204 1.00 0.00 C ATOM 314 CD LYS A 17 11.627 -5.259 2.292 1.00 0.00 C ATOM 315 CE LYS A 17 10.635 -6.151 3.043 1.00 0.00 C ATOM 316 NZ LYS A 17 10.542 -5.559 4.406 1.00 0.00 N ATOM 0 H LYS A 17 10.048 -2.014 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 17 12.461 -3.352 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.742 -2.763 0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.769 -4.494 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.873 -3.111 2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.353 -3.665 3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.803 -5.655 1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.588 -5.253 2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.663 -6.162 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.984 -7.183 3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.521 -6.320 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.367 -4.949 4.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.672 -4.993 4.480 1.00 0.00 H new ATOM 330 N PHE A 18 11.035 -4.480 -2.384 1.00 0.00 N ATOM 331 CA PHE A 18 11.025 -5.614 -3.356 1.00 0.00 C ATOM 332 C PHE A 18 12.371 -5.702 -4.079 1.00 0.00 C ATOM 333 O PHE A 18 12.731 -6.737 -4.604 1.00 0.00 O ATOM 334 CB PHE A 18 9.907 -5.273 -4.342 1.00 0.00 C ATOM 335 CG PHE A 18 9.409 -6.535 -5.007 1.00 0.00 C ATOM 336 CD1 PHE A 18 8.922 -7.593 -4.229 1.00 0.00 C ATOM 337 CD2 PHE A 18 9.427 -6.643 -6.403 1.00 0.00 C ATOM 338 CE1 PHE A 18 8.455 -8.759 -4.848 1.00 0.00 C ATOM 339 CE2 PHE A 18 8.961 -7.810 -7.021 1.00 0.00 C ATOM 340 CZ PHE A 18 8.475 -8.867 -6.244 1.00 0.00 C ATOM 0 H PHE A 18 10.669 -3.599 -2.744 1.00 0.00 H new ATOM 0 HA PHE A 18 10.864 -6.576 -2.871 1.00 0.00 H new ATOM 0 HB2 PHE A 18 9.088 -4.778 -3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 18 10.274 -4.575 -5.094 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.907 -7.510 -3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 18 9.800 -5.826 -7.003 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.079 -9.575 -4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.977 -7.894 -8.098 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.115 -9.767 -6.721 1.00 0.00 H new HETATM 350 N NH2 A 19 13.139 -4.648 -4.127 1.00 0.00 N TER 353 NH2 A 19