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+ -144:sc= -0.509 (180deg=-2.96!) 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+ 148:sc= -0.0778 (180deg=-0.147) 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+ 157:sc= -0.0519 (180deg=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.287 -9.133 9.850 1.00 0.00 N ATOM 2 CA LYS A 1 13.435 -8.476 8.517 1.00 0.00 C ATOM 3 C LYS A 1 12.096 -8.480 7.774 1.00 0.00 C ATOM 4 O LYS A 1 11.527 -7.444 7.493 1.00 0.00 O ATOM 5 CB LYS A 1 14.470 -9.321 7.771 1.00 0.00 C ATOM 6 CG LYS A 1 15.737 -9.441 8.620 1.00 0.00 C ATOM 7 CD LYS A 1 16.447 -10.758 8.302 1.00 0.00 C ATOM 8 CE LYS A 1 16.819 -11.467 9.605 1.00 0.00 C ATOM 9 NZ LYS A 1 16.767 -12.920 9.283 1.00 0.00 N ATOM 0 H1 LYS A 1 13.888 -8.646 10.546 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.294 -9.081 10.154 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.576 -10.130 9.780 1.00 0.00 H new ATOM 0 HA LYS A 1 13.746 -7.435 8.601 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.064 -10.311 7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.705 -8.863 6.810 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.402 -8.601 8.420 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.482 -9.400 9.679 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.799 -11.396 7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.343 -10.567 7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.812 -11.173 9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.122 -11.215 10.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.011 -13.472 10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.808 -13.172 8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.446 -13.132 8.524 1.00 0.00 H new ATOM 25 N TRP A 2 11.591 -9.640 7.450 1.00 0.00 N ATOM 26 CA TRP A 2 10.290 -9.714 6.718 1.00 0.00 C ATOM 27 C TRP A 2 9.105 -9.637 7.686 1.00 0.00 C ATOM 28 O TRP A 2 8.039 -10.155 7.414 1.00 0.00 O ATOM 29 CB TRP A 2 10.307 -11.070 6.007 1.00 0.00 C ATOM 30 CG TRP A 2 10.529 -12.177 6.996 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.534 -12.043 8.346 1.00 0.00 C ATOM 32 CD2 TRP A 2 10.771 -13.588 6.728 1.00 0.00 C ATOM 33 NE1 TRP A 2 10.769 -13.281 8.917 1.00 0.00 N ATOM 34 CE2 TRP A 2 10.919 -14.265 7.961 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.877 -14.339 5.543 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.163 -15.637 8.018 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.121 -15.721 5.597 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.265 -16.368 6.832 1.00 0.00 C ATOM 0 H TRP A 2 12.022 -10.540 7.660 1.00 0.00 H new ATOM 0 HA TRP A 2 10.176 -8.883 6.023 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.364 -11.225 5.484 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.095 -11.083 5.254 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.380 -11.121 8.886 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.825 -13.446 9.922 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.770 -13.850 4.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.272 -16.131 8.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.198 -16.289 4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.455 -17.431 6.867 1.00 0.00 H new ATOM 49 N LYS A 3 9.273 -9.002 8.811 1.00 0.00 N ATOM 50 CA LYS A 3 8.145 -8.904 9.782 1.00 0.00 C ATOM 51 C LYS A 3 7.132 -7.859 9.316 1.00 0.00 C ATOM 52 O LYS A 3 5.965 -7.910 9.651 1.00 0.00 O ATOM 53 CB LYS A 3 8.794 -8.481 11.101 1.00 0.00 C ATOM 54 CG LYS A 3 8.108 -9.201 12.264 1.00 0.00 C ATOM 55 CD LYS A 3 9.076 -10.213 12.883 1.00 0.00 C ATOM 56 CE LYS A 3 9.198 -11.435 11.969 1.00 0.00 C ATOM 57 NZ LYS A 3 8.601 -12.558 12.746 1.00 0.00 N ATOM 0 H LYS A 3 10.139 -8.547 9.101 1.00 0.00 H new ATOM 0 HA LYS A 3 7.601 -9.844 9.880 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.857 -8.720 11.088 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.712 -7.402 11.229 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.791 -8.479 13.016 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.210 -9.709 11.912 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.054 -9.755 13.026 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.720 -10.517 13.867 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.668 -11.280 11.029 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.239 -11.638 11.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.648 -13.432 12.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.130 -12.687 13.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.608 -12.340 12.964 1.00 0.00 H new ATOM 71 N LEU A 4 7.576 -6.915 8.544 1.00 0.00 N ATOM 72 CA LEU A 4 6.652 -5.853 8.042 1.00 0.00 C ATOM 73 C LEU A 4 5.949 -6.316 6.763 1.00 0.00 C ATOM 74 O LEU A 4 5.102 -5.632 6.224 1.00 0.00 O ATOM 75 CB LEU A 4 7.553 -4.652 7.751 1.00 0.00 C ATOM 76 CG LEU A 4 8.517 -5.003 6.616 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.000 -4.416 5.302 1.00 0.00 C ATOM 78 CD2 LEU A 4 9.899 -4.425 6.924 1.00 0.00 C ATOM 0 H LEU A 4 8.544 -6.827 8.234 1.00 0.00 H new ATOM 0 HA LEU A 4 5.870 -5.615 8.763 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.948 -3.788 7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.112 -4.377 8.646 1.00 0.00 H new ATOM 0 HG LEU A 4 8.588 -6.087 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.689 -4.667 4.495 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.016 -4.829 5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.927 -3.332 5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.586 -4.675 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.828 -3.341 7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.270 -4.846 7.858 1.00 0.00 H new ATOM 90 N PHE A 5 6.303 -7.468 6.272 1.00 0.00 N ATOM 91 CA PHE A 5 5.669 -7.979 5.021 1.00 0.00 C ATOM 92 C PHE A 5 4.218 -8.389 5.278 1.00 0.00 C ATOM 93 O PHE A 5 3.460 -8.638 4.361 1.00 0.00 O ATOM 94 CB PHE A 5 6.505 -9.196 4.637 1.00 0.00 C ATOM 95 CG PHE A 5 6.908 -9.104 3.185 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.937 -9.170 2.178 1.00 0.00 C ATOM 97 CD2 PHE A 5 8.259 -8.957 2.845 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.317 -9.089 0.832 1.00 0.00 C ATOM 99 CE2 PHE A 5 8.638 -8.875 1.500 1.00 0.00 C ATOM 100 CZ PHE A 5 7.667 -8.940 0.494 1.00 0.00 C ATOM 0 H PHE A 5 7.006 -8.082 6.682 1.00 0.00 H new ATOM 0 HA PHE A 5 5.644 -7.225 4.234 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.393 -9.252 5.267 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.934 -10.109 4.808 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.895 -9.283 2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.008 -8.907 3.621 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.568 -9.142 0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.680 -8.762 1.238 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.960 -8.875 -0.544 1.00 0.00 H new ATOM 110 N LYS A 6 3.835 -8.474 6.515 1.00 0.00 N ATOM 111 CA LYS A 6 2.437 -8.883 6.841 1.00 0.00 C ATOM 112 C LYS A 6 1.679 -7.748 7.540 1.00 0.00 C ATOM 113 O LYS A 6 0.789 -7.987 8.333 1.00 0.00 O ATOM 114 CB LYS A 6 2.592 -10.077 7.781 1.00 0.00 C ATOM 115 CG LYS A 6 1.556 -11.145 7.430 1.00 0.00 C ATOM 116 CD LYS A 6 1.241 -11.979 8.675 1.00 0.00 C ATOM 117 CE LYS A 6 0.020 -12.862 8.408 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.223 -13.579 9.692 1.00 0.00 N ATOM 0 H LYS A 6 4.428 -8.278 7.321 1.00 0.00 H new ATOM 0 HA LYS A 6 1.866 -9.127 5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.597 -10.490 7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.463 -9.757 8.815 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.647 -10.675 7.054 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.935 -11.787 6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.099 -12.598 8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.049 -11.324 9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.845 -12.264 8.120 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.209 -13.562 7.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.046 -14.206 9.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.614 -14.145 9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.407 -12.887 10.447 1.00 0.00 H new ATOM 132 N LYS A 7 2.013 -6.517 7.258 1.00 0.00 N ATOM 133 CA LYS A 7 1.292 -5.388 7.917 1.00 0.00 C ATOM 134 C LYS A 7 1.008 -4.268 6.911 1.00 0.00 C ATOM 135 O LYS A 7 0.679 -3.158 7.280 1.00 0.00 O ATOM 136 CB LYS A 7 2.231 -4.897 9.018 1.00 0.00 C ATOM 137 CG LYS A 7 3.636 -4.691 8.449 1.00 0.00 C ATOM 138 CD LYS A 7 4.462 -3.853 9.429 1.00 0.00 C ATOM 139 CE LYS A 7 4.418 -4.500 10.817 1.00 0.00 C ATOM 140 NZ LYS A 7 3.610 -3.567 11.651 1.00 0.00 N ATOM 0 H LYS A 7 2.748 -6.245 6.605 1.00 0.00 H new ATOM 0 HA LYS A 7 0.327 -5.701 8.316 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.858 -3.962 9.436 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.261 -5.621 9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.117 -5.654 8.281 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.579 -4.190 7.483 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.493 -3.780 9.083 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.069 -2.837 9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.962 -5.489 10.777 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.421 -4.627 11.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.085 -4.108 12.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.241 -2.888 12.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.939 -3.053 11.045 1.00 0.00 H new ATOM 154 N ILE A 8 1.126 -4.554 5.646 1.00 0.00 N ATOM 155 CA ILE A 8 0.855 -3.508 4.616 1.00 0.00 C ATOM 156 C ILE A 8 -0.425 -3.850 3.847 1.00 0.00 C ATOM 157 O ILE A 8 -0.394 -4.590 2.884 1.00 0.00 O ATOM 158 CB ILE A 8 2.069 -3.543 3.688 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.301 -3.032 4.441 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.810 -2.651 2.473 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.137 -1.540 4.743 1.00 0.00 C ATOM 0 H ILE A 8 1.398 -5.466 5.278 1.00 0.00 H new ATOM 0 HA ILE A 8 0.709 -2.520 5.053 1.00 0.00 H new ATOM 0 HB ILE A 8 2.242 -4.567 3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.429 -3.589 5.369 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.198 -3.196 3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.676 -2.676 1.812 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.933 -3.013 1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.636 -1.627 2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.015 -1.179 5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.030 -0.989 3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.249 -1.388 5.357 1.00 0.00 H new ATOM 173 N PRO A 9 -1.514 -3.299 4.313 1.00 0.00 N ATOM 174 CA PRO A 9 -2.831 -3.546 3.677 1.00 0.00 C ATOM 175 C PRO A 9 -3.030 -2.662 2.437 1.00 0.00 C ATOM 176 O PRO A 9 -4.143 -2.334 2.079 1.00 0.00 O ATOM 177 CB PRO A 9 -3.825 -3.151 4.765 1.00 0.00 C ATOM 178 CG PRO A 9 -3.100 -2.162 5.627 1.00 0.00 C ATOM 179 CD PRO A 9 -1.618 -2.408 5.470 1.00 0.00 C ATOM 0 HA PRO A 9 -2.941 -4.575 3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.725 -2.711 4.334 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.140 -4.020 5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.351 -1.143 5.332 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.397 -2.275 6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.077 -1.477 5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.195 -2.867 6.364 1.00 0.00 H new ATOM 187 N LYS A 10 -1.975 -2.272 1.774 1.00 0.00 N ATOM 188 CA LYS A 10 -2.144 -1.414 0.566 1.00 0.00 C ATOM 189 C LYS A 10 -3.264 -1.974 -0.313 1.00 0.00 C ATOM 190 O LYS A 10 -3.986 -1.243 -0.963 1.00 0.00 O ATOM 191 CB LYS A 10 -0.804 -1.482 -0.165 1.00 0.00 C ATOM 192 CG LYS A 10 0.073 -0.305 0.269 1.00 0.00 C ATOM 193 CD LYS A 10 0.352 0.596 -0.935 1.00 0.00 C ATOM 194 CE LYS A 10 -0.944 1.281 -1.371 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.564 2.699 -1.625 1.00 0.00 N ATOM 0 H LYS A 10 -1.012 -2.508 2.013 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.413 -0.388 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.303 -2.424 0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.963 -1.453 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.426 0.264 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.011 -0.671 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.102 1.344 -0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.759 0.007 -1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.354 0.816 -2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.708 1.210 -0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.402 3.234 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.183 3.118 -0.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.159 2.736 -2.371 1.00 0.00 H new ATOM 209 N PHE A 11 -3.417 -3.269 -0.329 1.00 0.00 N ATOM 210 CA PHE A 11 -4.490 -3.888 -1.156 1.00 0.00 C ATOM 211 C PHE A 11 -5.863 -3.532 -0.583 1.00 0.00 C ATOM 212 O PHE A 11 -6.758 -3.119 -1.294 1.00 0.00 O ATOM 213 CB PHE A 11 -4.239 -5.392 -1.052 1.00 0.00 C ATOM 214 CG PHE A 11 -5.142 -6.126 -2.014 1.00 0.00 C ATOM 215 CD1 PHE A 11 -5.251 -5.693 -3.341 1.00 0.00 C ATOM 216 CD2 PHE A 11 -5.866 -7.244 -1.581 1.00 0.00 C ATOM 217 CE1 PHE A 11 -6.085 -6.375 -4.234 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.701 -7.926 -2.475 1.00 0.00 C ATOM 219 CZ PHE A 11 -6.809 -7.492 -3.801 1.00 0.00 C ATOM 0 H PHE A 11 -2.843 -3.928 0.197 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.477 -3.540 -2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.196 -5.613 -1.277 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.424 -5.732 -0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.691 -4.832 -3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.780 -7.580 -0.558 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.170 -6.040 -5.257 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.261 -8.787 -2.141 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.451 -8.019 -4.491 1.00 0.00 H new ATOM 229 N LEU A 12 -6.035 -3.689 0.701 1.00 0.00 N ATOM 230 CA LEU A 12 -7.347 -3.360 1.324 1.00 0.00 C ATOM 231 C LEU A 12 -7.582 -1.848 1.283 1.00 0.00 C ATOM 232 O LEU A 12 -8.682 -1.376 1.490 1.00 0.00 O ATOM 233 CB LEU A 12 -7.232 -3.847 2.768 1.00 0.00 C ATOM 234 CG LEU A 12 -7.215 -5.375 2.792 1.00 0.00 C ATOM 235 CD1 LEU A 12 -5.995 -5.861 3.576 1.00 0.00 C ATOM 236 CD2 LEU A 12 -8.489 -5.884 3.468 1.00 0.00 C ATOM 0 H LEU A 12 -5.322 -4.031 1.346 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.183 -3.827 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.322 -3.456 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.070 -3.473 3.357 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.165 -5.755 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.984 -6.951 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.086 -5.496 3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.045 -5.483 4.597 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.480 -6.974 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.536 -5.504 4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.360 -5.538 2.911 1.00 0.00 H new ATOM 248 N HIS A 13 -6.555 -1.090 1.019 1.00 0.00 N ATOM 249 CA HIS A 13 -6.715 0.392 0.963 1.00 0.00 C ATOM 250 C HIS A 13 -7.917 0.762 0.091 1.00 0.00 C ATOM 251 O HIS A 13 -8.614 1.721 0.354 1.00 0.00 O ATOM 252 CB HIS A 13 -5.419 0.906 0.335 1.00 0.00 C ATOM 253 CG HIS A 13 -5.236 2.360 0.676 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.469 3.369 -0.246 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.840 2.989 1.829 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.214 4.541 0.364 1.00 0.00 C ATOM 257 NE2 HIS A 13 -4.827 4.367 1.631 1.00 0.00 N ATOM 0 H HIS A 13 -5.611 -1.432 0.839 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.892 0.826 1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.571 0.327 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.451 0.777 -0.747 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.578 2.491 2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.310 5.505 -0.113 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.576 5.088 2.307 1.00 0.00 H new ATOM 265 N SER A 14 -8.164 0.010 -0.948 1.00 0.00 N ATOM 266 CA SER A 14 -9.320 0.326 -1.836 1.00 0.00 C ATOM 267 C SER A 14 -10.634 0.048 -1.109 1.00 0.00 C ATOM 268 O SER A 14 -11.672 0.576 -1.450 1.00 0.00 O ATOM 269 CB SER A 14 -9.169 -0.602 -3.039 1.00 0.00 C ATOM 270 OG SER A 14 -10.452 -0.856 -3.598 1.00 0.00 O ATOM 0 H SER A 14 -7.617 -0.807 -1.220 1.00 0.00 H new ATOM 0 HA SER A 14 -9.334 1.375 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.518 -0.147 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.700 -1.538 -2.735 1.00 0.00 H new ATOM 0 HG SER A 14 -10.360 -1.450 -4.372 1.00 0.00 H new ATOM 276 N ALA A 15 -10.588 -0.771 -0.104 1.00 0.00 N ATOM 277 CA ALA A 15 -11.828 -1.087 0.659 1.00 0.00 C ATOM 278 C ALA A 15 -12.327 0.171 1.373 1.00 0.00 C ATOM 279 O ALA A 15 -13.462 0.250 1.799 1.00 0.00 O ATOM 280 CB ALA A 15 -11.411 -2.152 1.673 1.00 0.00 C ATOM 0 H ALA A 15 -9.744 -1.239 0.227 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.637 -1.437 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.273 -2.438 2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.030 -3.027 1.146 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.632 -1.752 2.322 1.00 0.00 H new ATOM 286 N LYS A 16 -11.482 1.155 1.501 1.00 0.00 N ATOM 287 CA LYS A 16 -11.896 2.415 2.180 1.00 0.00 C ATOM 288 C LYS A 16 -13.052 3.070 1.418 1.00 0.00 C ATOM 289 O LYS A 16 -13.703 3.969 1.913 1.00 0.00 O ATOM 290 CB LYS A 16 -10.655 3.305 2.145 1.00 0.00 C ATOM 291 CG LYS A 16 -10.442 3.946 3.516 1.00 0.00 C ATOM 292 CD LYS A 16 -9.653 5.247 3.350 1.00 0.00 C ATOM 293 CE LYS A 16 -8.500 5.281 4.358 1.00 0.00 C ATOM 294 NZ LYS A 16 -8.007 6.689 4.342 1.00 0.00 N ATOM 0 H LYS A 16 -10.519 1.141 1.164 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.246 2.243 3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.781 2.716 1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.771 4.078 1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.403 4.148 3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.903 3.261 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.264 5.321 2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.309 6.104 3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.839 4.994 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.710 4.584 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.216 6.787 5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.684 6.933 3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.777 7.330 4.621 1.00 0.00 H new ATOM 308 N LYS A 17 -13.309 2.629 0.216 1.00 0.00 N ATOM 309 CA LYS A 17 -14.422 3.228 -0.577 1.00 0.00 C ATOM 310 C LYS A 17 -15.738 3.122 0.197 1.00 0.00 C ATOM 311 O LYS A 17 -16.634 3.925 0.030 1.00 0.00 O ATOM 312 CB LYS A 17 -14.491 2.395 -1.858 1.00 0.00 C ATOM 313 CG LYS A 17 -13.386 2.837 -2.819 1.00 0.00 C ATOM 314 CD LYS A 17 -13.963 2.963 -4.231 1.00 0.00 C ATOM 315 CE LYS A 17 -12.900 3.538 -5.169 1.00 0.00 C ATOM 316 NZ LYS A 17 -11.828 2.505 -5.217 1.00 0.00 N ATOM 0 H LYS A 17 -12.797 1.881 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.256 4.285 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -14.379 1.337 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.466 2.515 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.969 3.792 -2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.570 2.114 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.290 1.987 -4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.841 3.609 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.310 3.728 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.516 4.488 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.277 2.617 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.200 2.617 -4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.257 1.558 -5.198 1.00 0.00 H new ATOM 330 N PHE A 18 -15.863 2.134 1.040 1.00 0.00 N ATOM 331 CA PHE A 18 -17.124 1.976 1.821 1.00 0.00 C ATOM 332 C PHE A 18 -17.145 2.961 2.994 1.00 0.00 C ATOM 333 O PHE A 18 -17.999 3.822 3.071 1.00 0.00 O ATOM 334 CB PHE A 18 -17.091 0.530 2.324 1.00 0.00 C ATOM 335 CG PHE A 18 -18.434 0.139 2.907 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.617 0.732 2.439 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.493 -0.831 3.916 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.851 0.353 2.982 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.728 -1.207 4.457 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.905 -0.615 3.991 1.00 0.00 C ATOM 0 H PHE A 18 -15.148 1.430 1.222 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.014 2.180 1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.835 -0.141 1.504 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.314 0.420 3.080 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.576 1.480 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.584 -1.289 4.277 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.762 0.808 2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.771 -1.955 5.235 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.857 -0.905 4.410 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.228 2.873 3.920 1.00 0.00 N TER 353 NH2 A 19