USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 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+ 180:sc= 0 (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+ 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= -0.518 K(o=-0.52,f=-1.8) 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 13.739 1.222 -0.015 1.00 0.00 N ATOM 2 CA LYS A 1 13.933 -0.256 -0.086 1.00 0.00 C ATOM 3 C LYS A 1 14.187 -0.826 1.313 1.00 0.00 C ATOM 4 O LYS A 1 15.157 -1.522 1.541 1.00 0.00 O ATOM 5 CB LYS A 1 15.165 -0.446 -0.975 1.00 0.00 C ATOM 6 CG LYS A 1 14.969 -1.675 -1.867 1.00 0.00 C ATOM 7 CD LYS A 1 14.932 -1.241 -3.335 1.00 0.00 C ATOM 8 CE LYS A 1 14.059 -2.212 -4.133 1.00 0.00 C ATOM 9 NZ LYS A 1 14.665 -2.244 -5.495 1.00 0.00 N ATOM 0 H1 LYS A 1 13.568 1.596 -0.970 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.922 1.436 0.592 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.592 1.665 0.382 1.00 0.00 H new ATOM 0 HA LYS A 1 13.058 -0.771 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.323 0.440 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.055 -0.570 -0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.780 -2.386 -1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.042 -2.184 -1.604 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.536 -0.229 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.942 -1.222 -3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.055 -3.203 -3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.024 -1.873 -4.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.121 -2.890 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.649 -1.288 -5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.648 -2.577 -5.430 1.00 0.00 H new ATOM 25 N TRP A 2 13.326 -0.539 2.256 1.00 0.00 N ATOM 26 CA TRP A 2 13.535 -1.071 3.636 1.00 0.00 C ATOM 27 C TRP A 2 12.202 -1.149 4.401 1.00 0.00 C ATOM 28 O TRP A 2 11.473 -2.117 4.294 1.00 0.00 O ATOM 29 CB TRP A 2 14.489 -0.076 4.300 1.00 0.00 C ATOM 30 CG TRP A 2 14.779 -0.515 5.701 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.201 -0.003 6.810 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.707 -1.539 6.158 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.714 -0.649 7.920 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.646 -1.603 7.570 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.589 -2.408 5.493 1.00 0.00 C ATOM 36 CZ2 TRP A 2 16.430 -2.500 8.297 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.380 -3.312 6.221 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.301 -3.357 7.620 1.00 0.00 C ATOM 0 H TRP A 2 12.493 0.037 2.131 1.00 0.00 H new ATOM 0 HA TRP A 2 13.940 -2.083 3.628 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.416 -0.010 3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.046 0.920 4.305 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.460 0.782 6.827 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.437 -0.445 8.880 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.659 -2.381 4.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.364 -2.531 9.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.053 -3.977 5.700 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.913 -4.054 8.174 1.00 0.00 H new ATOM 49 N LYS A 3 11.879 -0.146 5.177 1.00 0.00 N ATOM 50 CA LYS A 3 10.600 -0.179 5.950 1.00 0.00 C ATOM 51 C LYS A 3 9.412 0.131 5.037 1.00 0.00 C ATOM 52 O LYS A 3 8.271 0.109 5.455 1.00 0.00 O ATOM 53 CB LYS A 3 10.751 0.914 7.014 1.00 0.00 C ATOM 54 CG LYS A 3 10.762 0.283 8.409 1.00 0.00 C ATOM 55 CD LYS A 3 12.086 0.602 9.106 1.00 0.00 C ATOM 56 CE LYS A 3 11.801 1.221 10.476 1.00 0.00 C ATOM 57 NZ LYS A 3 13.080 1.868 10.884 1.00 0.00 N ATOM 0 H LYS A 3 12.444 0.693 5.309 1.00 0.00 H new ATOM 0 HA LYS A 3 10.414 -1.159 6.389 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.674 1.470 6.849 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.931 1.628 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.928 0.664 8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.631 -0.796 8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.678 -0.306 9.221 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.673 1.290 8.498 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.992 1.949 10.419 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.496 0.461 11.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.961 2.315 11.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.831 1.150 10.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.342 2.591 10.184 1.00 0.00 H new ATOM 71 N LEU A 4 9.673 0.431 3.797 1.00 0.00 N ATOM 72 CA LEU A 4 8.561 0.756 2.854 1.00 0.00 C ATOM 73 C LEU A 4 7.982 -0.514 2.218 1.00 0.00 C ATOM 74 O LEU A 4 7.079 -0.451 1.405 1.00 0.00 O ATOM 75 CB LEU A 4 9.205 1.642 1.788 1.00 0.00 C ATOM 76 CG LEU A 4 9.468 3.032 2.370 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.966 3.335 2.316 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.710 4.079 1.553 1.00 0.00 C ATOM 0 H LEU A 4 10.609 0.466 3.392 1.00 0.00 H new ATOM 0 HA LEU A 4 7.730 1.247 3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.139 1.197 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.551 1.718 0.919 1.00 0.00 H new ATOM 0 HG LEU A 4 9.128 3.060 3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.152 4.326 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.509 2.590 2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.306 3.306 1.281 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.897 5.070 1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.050 4.049 0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.642 3.866 1.590 1.00 0.00 H new ATOM 90 N PHE A 5 8.490 -1.664 2.566 1.00 0.00 N ATOM 91 CA PHE A 5 7.958 -2.919 1.954 1.00 0.00 C ATOM 92 C PHE A 5 6.654 -3.348 2.628 1.00 0.00 C ATOM 93 O PHE A 5 5.941 -4.202 2.137 1.00 0.00 O ATOM 94 CB PHE A 5 9.046 -3.967 2.175 1.00 0.00 C ATOM 95 CG PHE A 5 9.200 -4.804 0.924 1.00 0.00 C ATOM 96 CD1 PHE A 5 8.079 -5.101 0.137 1.00 0.00 C ATOM 97 CD2 PHE A 5 10.463 -5.280 0.550 1.00 0.00 C ATOM 98 CE1 PHE A 5 8.222 -5.874 -1.021 1.00 0.00 C ATOM 99 CE2 PHE A 5 10.604 -6.053 -0.610 1.00 0.00 C ATOM 100 CZ PHE A 5 9.485 -6.350 -1.395 1.00 0.00 C ATOM 0 H PHE A 5 9.244 -1.791 3.241 1.00 0.00 H new ATOM 0 HA PHE A 5 7.729 -2.784 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.991 -3.481 2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.787 -4.603 3.022 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.105 -4.733 0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.328 -5.051 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.358 -6.104 -1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.578 -6.420 -0.898 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.595 -6.946 -2.289 1.00 0.00 H new ATOM 110 N LYS A 6 6.332 -2.763 3.742 1.00 0.00 N ATOM 111 CA LYS A 6 5.066 -3.142 4.439 1.00 0.00 C ATOM 112 C LYS A 6 3.929 -2.212 4.009 1.00 0.00 C ATOM 113 O LYS A 6 2.844 -2.249 4.555 1.00 0.00 O ATOM 114 CB LYS A 6 5.358 -2.987 5.931 1.00 0.00 C ATOM 115 CG LYS A 6 5.089 -4.317 6.643 1.00 0.00 C ATOM 116 CD LYS A 6 3.586 -4.611 6.631 1.00 0.00 C ATOM 117 CE LYS A 6 3.243 -5.581 7.764 1.00 0.00 C ATOM 118 NZ LYS A 6 1.761 -5.503 7.897 1.00 0.00 N ATOM 0 H LYS A 6 6.885 -2.041 4.203 1.00 0.00 H new ATOM 0 HA LYS A 6 4.754 -4.158 4.197 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.395 -2.685 6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.733 -2.202 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.631 -5.122 6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.453 -4.272 7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.023 -3.685 6.749 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.297 -5.040 5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.566 -6.595 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.739 -5.296 8.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.446 -6.141 8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.484 -4.528 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.317 -5.786 7.000 1.00 0.00 H new ATOM 132 N LYS A 7 4.167 -1.382 3.030 1.00 0.00 N ATOM 133 CA LYS A 7 3.097 -0.457 2.559 1.00 0.00 C ATOM 134 C LYS A 7 2.768 -0.758 1.093 1.00 0.00 C ATOM 135 O LYS A 7 1.778 -0.302 0.558 1.00 0.00 O ATOM 136 CB LYS A 7 3.682 0.955 2.693 1.00 0.00 C ATOM 137 CG LYS A 7 4.396 1.113 4.041 1.00 0.00 C ATOM 138 CD LYS A 7 3.461 1.799 5.042 1.00 0.00 C ATOM 139 CE LYS A 7 2.776 0.737 5.905 1.00 0.00 C ATOM 140 NZ LYS A 7 2.992 1.183 7.309 1.00 0.00 N ATOM 0 H LYS A 7 5.056 -1.304 2.536 1.00 0.00 H new ATOM 0 HA LYS A 7 2.178 -0.565 3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.382 1.144 1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.886 1.695 2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.698 0.137 4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.305 1.701 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.025 2.487 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.714 2.391 4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.713 0.665 5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.207 -0.249 5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.550 0.504 7.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.012 1.236 7.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.565 2.121 7.445 1.00 0.00 H new ATOM 154 N ILE A 8 3.605 -1.522 0.445 1.00 0.00 N ATOM 155 CA ILE A 8 3.373 -1.863 -0.989 1.00 0.00 C ATOM 156 C ILE A 8 1.958 -2.425 -1.206 1.00 0.00 C ATOM 157 O ILE A 8 1.280 -2.032 -2.135 1.00 0.00 O ATOM 158 CB ILE A 8 4.438 -2.926 -1.315 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.821 -2.286 -1.578 1.00 0.00 C ATOM 160 CG2 ILE A 8 4.016 -3.705 -2.564 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.872 -0.826 -1.106 1.00 0.00 C ATOM 0 H ILE A 8 4.448 -1.929 0.851 1.00 0.00 H new ATOM 0 HA ILE A 8 3.450 -0.987 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 8 4.519 -3.589 -0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.591 -2.861 -1.064 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.046 -2.332 -2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.770 -4.458 -2.795 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.059 -4.194 -2.382 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.919 -3.019 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.860 -0.412 -1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.119 -0.245 -1.639 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.673 -0.783 -0.035 1.00 0.00 H new ATOM 173 N PRO A 9 1.557 -3.342 -0.360 1.00 0.00 N ATOM 174 CA PRO A 9 0.216 -3.957 -0.505 1.00 0.00 C ATOM 175 C PRO A 9 -0.879 -2.979 -0.078 1.00 0.00 C ATOM 176 O PRO A 9 -1.402 -3.052 1.016 1.00 0.00 O ATOM 177 CB PRO A 9 0.269 -5.162 0.426 1.00 0.00 C ATOM 178 CG PRO A 9 1.308 -4.824 1.446 1.00 0.00 C ATOM 179 CD PRO A 9 2.290 -3.885 0.791 1.00 0.00 C ATOM 0 HA PRO A 9 -0.016 -4.232 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.699 -5.341 0.894 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.532 -6.069 -0.118 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.852 -4.356 2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.812 -5.725 1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.601 -3.094 1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.193 -4.409 0.477 1.00 0.00 H new ATOM 187 N LYS A 10 -1.238 -2.069 -0.941 1.00 0.00 N ATOM 188 CA LYS A 10 -2.307 -1.093 -0.592 1.00 0.00 C ATOM 189 C LYS A 10 -3.662 -1.636 -1.047 1.00 0.00 C ATOM 190 O LYS A 10 -4.615 -0.903 -1.217 1.00 0.00 O ATOM 191 CB LYS A 10 -1.952 0.176 -1.364 1.00 0.00 C ATOM 192 CG LYS A 10 -2.534 1.390 -0.640 1.00 0.00 C ATOM 193 CD LYS A 10 -3.424 2.182 -1.599 1.00 0.00 C ATOM 194 CE LYS A 10 -2.609 3.308 -2.237 1.00 0.00 C ATOM 195 NZ LYS A 10 -3.439 3.785 -3.377 1.00 0.00 N ATOM 0 H LYS A 10 -0.837 -1.959 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.373 -0.907 0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.870 0.273 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.347 0.120 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.112 1.067 0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.729 2.024 -0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.821 1.523 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.278 2.595 -1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.419 4.110 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.638 2.948 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.946 4.559 -3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.598 3.002 -4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.354 4.128 -3.021 1.00 0.00 H new ATOM 209 N PHE A 11 -3.745 -2.921 -1.250 1.00 0.00 N ATOM 210 CA PHE A 11 -5.028 -3.527 -1.702 1.00 0.00 C ATOM 211 C PHE A 11 -6.098 -3.393 -0.615 1.00 0.00 C ATOM 212 O PHE A 11 -7.271 -3.251 -0.900 1.00 0.00 O ATOM 213 CB PHE A 11 -4.693 -4.997 -1.949 1.00 0.00 C ATOM 214 CG PHE A 11 -5.910 -5.709 -2.486 1.00 0.00 C ATOM 215 CD1 PHE A 11 -6.696 -5.099 -3.470 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.255 -6.976 -1.999 1.00 0.00 C ATOM 217 CE1 PHE A 11 -7.827 -5.757 -3.969 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.385 -7.633 -2.498 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.172 -7.023 -3.482 1.00 0.00 C ATOM 0 H PHE A 11 -2.977 -3.580 -1.122 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.427 -3.039 -2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.869 -5.079 -2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.364 -5.466 -1.022 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.431 -4.121 -3.844 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.649 -7.446 -1.238 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.433 -5.288 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.650 -8.611 -2.124 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.045 -7.529 -3.865 1.00 0.00 H new ATOM 229 N LEU A 12 -5.705 -3.442 0.628 1.00 0.00 N ATOM 230 CA LEU A 12 -6.702 -3.323 1.732 1.00 0.00 C ATOM 231 C LEU A 12 -7.295 -1.911 1.766 1.00 0.00 C ATOM 232 O LEU A 12 -8.398 -1.705 2.232 1.00 0.00 O ATOM 233 CB LEU A 12 -5.910 -3.598 3.010 1.00 0.00 C ATOM 234 CG LEU A 12 -6.548 -4.766 3.765 1.00 0.00 C ATOM 235 CD1 LEU A 12 -5.965 -6.086 3.256 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.257 -4.626 5.260 1.00 0.00 C ATOM 0 H LEU A 12 -4.737 -3.559 0.928 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.536 -4.014 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.874 -3.832 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.895 -2.709 3.640 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.625 -4.758 3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.421 -6.917 3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.171 -6.188 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.887 -6.095 3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.711 -5.458 5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.179 -4.633 5.423 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.673 -3.687 5.625 1.00 0.00 H new ATOM 248 N HIS A 13 -6.573 -0.940 1.280 1.00 0.00 N ATOM 249 CA HIS A 13 -7.100 0.455 1.290 1.00 0.00 C ATOM 250 C HIS A 13 -8.251 0.595 0.289 1.00 0.00 C ATOM 251 O HIS A 13 -9.125 1.424 0.449 1.00 0.00 O ATOM 252 CB HIS A 13 -5.917 1.329 0.875 1.00 0.00 C ATOM 253 CG HIS A 13 -5.924 2.603 1.677 1.00 0.00 C ATOM 254 ND1 HIS A 13 -4.860 2.972 2.485 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.855 3.605 1.801 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.173 4.153 3.053 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.378 4.582 2.670 1.00 0.00 N ATOM 0 H HIS A 13 -5.643 -1.051 0.877 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.494 0.740 2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.982 0.792 1.034 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.976 1.557 -0.189 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.812 3.631 1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.528 4.687 3.735 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.848 5.442 2.954 1.00 0.00 H new ATOM 265 N SER A 14 -8.260 -0.206 -0.743 1.00 0.00 N ATOM 266 CA SER A 14 -9.361 -0.109 -1.744 1.00 0.00 C ATOM 267 C SER A 14 -10.703 -0.378 -1.067 1.00 0.00 C ATOM 268 O SER A 14 -11.756 -0.081 -1.597 1.00 0.00 O ATOM 269 CB SER A 14 -9.049 -1.184 -2.783 1.00 0.00 C ATOM 270 OG SER A 14 -10.093 -1.224 -3.747 1.00 0.00 O ATOM 0 H SER A 14 -7.557 -0.919 -0.935 1.00 0.00 H new ATOM 0 HA SER A 14 -9.428 0.880 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.097 -0.970 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.948 -2.155 -2.299 1.00 0.00 H new ATOM 0 HG SER A 14 -9.894 -1.912 -4.416 1.00 0.00 H new ATOM 276 N ALA A 15 -10.666 -0.928 0.111 1.00 0.00 N ATOM 277 CA ALA A 15 -11.927 -1.213 0.850 1.00 0.00 C ATOM 278 C ALA A 15 -12.466 0.077 1.473 1.00 0.00 C ATOM 279 O ALA A 15 -13.641 0.198 1.757 1.00 0.00 O ATOM 280 CB ALA A 15 -11.529 -2.214 1.936 1.00 0.00 C ATOM 0 H ALA A 15 -9.811 -1.195 0.599 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.712 -1.608 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.406 -2.477 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.122 -3.112 1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.775 -1.767 2.584 1.00 0.00 H new ATOM 286 N LYS A 16 -11.613 1.042 1.684 1.00 0.00 N ATOM 287 CA LYS A 16 -12.072 2.328 2.285 1.00 0.00 C ATOM 288 C LYS A 16 -12.965 3.085 1.300 1.00 0.00 C ATOM 289 O LYS A 16 -13.613 4.051 1.652 1.00 0.00 O ATOM 290 CB LYS A 16 -10.790 3.116 2.560 1.00 0.00 C ATOM 291 CG LYS A 16 -9.893 2.318 3.507 1.00 0.00 C ATOM 292 CD LYS A 16 -9.771 3.061 4.838 1.00 0.00 C ATOM 293 CE LYS A 16 -8.468 3.862 4.858 1.00 0.00 C ATOM 294 NZ LYS A 16 -8.264 4.226 6.288 1.00 0.00 N ATOM 0 H LYS A 16 -10.618 0.996 1.466 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.659 2.174 3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.265 3.314 1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.033 4.083 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.310 1.324 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.907 2.181 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.622 3.728 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.787 2.352 5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.635 3.271 4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.541 4.750 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.388 4.778 6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.070 4.794 6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.192 3.360 6.860 1.00 0.00 H new ATOM 308 N LYS A 17 -13.004 2.658 0.068 1.00 0.00 N ATOM 309 CA LYS A 17 -13.855 3.358 -0.936 1.00 0.00 C ATOM 310 C LYS A 17 -15.289 3.488 -0.416 1.00 0.00 C ATOM 311 O LYS A 17 -16.053 4.317 -0.869 1.00 0.00 O ATOM 312 CB LYS A 17 -13.815 2.468 -2.179 1.00 0.00 C ATOM 313 CG LYS A 17 -13.320 3.280 -3.378 1.00 0.00 C ATOM 314 CD LYS A 17 -14.496 4.039 -3.996 1.00 0.00 C ATOM 315 CE LYS A 17 -15.390 3.059 -4.759 1.00 0.00 C ATOM 316 NZ LYS A 17 -16.783 3.518 -4.496 1.00 0.00 N ATOM 0 H LYS A 17 -12.484 1.855 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.500 4.367 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.157 1.616 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.808 2.067 -2.384 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.546 3.980 -3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.870 2.619 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.070 4.540 -3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.129 4.814 -4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.166 3.070 -5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.240 2.037 -4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.453 2.893 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.970 3.490 -3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.899 4.492 -4.843 1.00 0.00 H new ATOM 330 N PHE A 18 -15.660 2.671 0.534 1.00 0.00 N ATOM 331 CA PHE A 18 -17.044 2.743 1.084 1.00 0.00 C ATOM 332 C PHE A 18 -17.201 3.975 1.980 1.00 0.00 C ATOM 333 O PHE A 18 -18.277 4.257 2.472 1.00 0.00 O ATOM 334 CB PHE A 18 -17.205 1.459 1.898 1.00 0.00 C ATOM 335 CG PHE A 18 -18.458 1.541 2.738 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.699 1.215 2.177 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.377 1.944 4.074 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.860 1.291 2.958 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.537 2.020 4.854 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.779 1.694 4.295 1.00 0.00 C ATOM 0 H PHE A 18 -15.064 1.957 0.953 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.797 2.831 0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.259 0.599 1.231 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.335 1.312 2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.761 0.906 1.144 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.419 2.197 4.505 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.818 1.038 2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.474 2.330 5.887 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.674 1.754 4.896 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.164 4.731 2.211 1.00 0.00 N TER 353 NH2 A 19