USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 152:sc= -0.104 (180deg=-0.916) 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+ -141:sc= 0 (180deg=-0.0919) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.811 1.970 -2.141 1.00 0.00 N ATOM 2 CA LYS A 1 17.010 3.323 -1.545 1.00 0.00 C ATOM 3 C LYS A 1 15.722 3.809 -0.876 1.00 0.00 C ATOM 4 O LYS A 1 15.592 3.782 0.332 1.00 0.00 O ATOM 5 CB LYS A 1 17.381 4.230 -2.718 1.00 0.00 C ATOM 6 CG LYS A 1 18.704 4.933 -2.412 1.00 0.00 C ATOM 7 CD LYS A 1 19.804 4.371 -3.313 1.00 0.00 C ATOM 8 CE LYS A 1 19.503 4.735 -4.768 1.00 0.00 C ATOM 9 NZ LYS A 1 20.833 4.784 -5.433 1.00 0.00 N ATOM 0 H1 LYS A 1 17.453 1.849 -2.950 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.014 1.242 -1.426 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.827 1.874 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 1 17.782 3.319 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.470 3.644 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.595 4.966 -2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.602 6.006 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.970 4.790 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 1 20.773 4.775 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 1 19.863 3.288 -3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.855 3.993 -5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.991 5.695 -4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 20.711 5.028 -6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 21.426 5.503 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 21.294 3.855 -5.357 1.00 0.00 H new ATOM 25 N TRP A 2 14.770 4.265 -1.646 1.00 0.00 N ATOM 26 CA TRP A 2 13.497 4.761 -1.037 1.00 0.00 C ATOM 27 C TRP A 2 12.283 4.269 -1.838 1.00 0.00 C ATOM 28 O TRP A 2 11.196 4.142 -1.310 1.00 0.00 O ATOM 29 CB TRP A 2 13.557 6.302 -1.078 1.00 0.00 C ATOM 30 CG TRP A 2 14.944 6.787 -1.385 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.384 7.152 -2.612 1.00 0.00 C ATOM 32 CD2 TRP A 2 16.069 6.967 -0.477 1.00 0.00 C ATOM 33 NE1 TRP A 2 16.708 7.542 -2.514 1.00 0.00 N ATOM 34 CE2 TRP A 2 17.175 7.446 -1.219 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.236 6.764 0.904 1.00 0.00 C ATOM 36 CZ2 TRP A 2 18.404 7.713 -0.612 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.471 7.031 1.518 1.00 0.00 C ATOM 38 CH2 TRP A 2 18.552 7.505 0.761 1.00 0.00 C ATOM 0 H TRP A 2 14.816 4.316 -2.664 1.00 0.00 H new ATOM 0 HA TRP A 2 13.391 4.391 -0.017 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.864 6.675 -1.832 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.232 6.706 -0.119 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.798 7.141 -3.519 1.00 0.00 H new ATOM 0 HE1 TRP A 2 17.270 7.861 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.410 6.400 1.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 19.234 8.077 -1.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.589 6.870 2.579 1.00 0.00 H new ATOM 0 HH2 TRP A 2 19.498 7.709 1.239 1.00 0.00 H new ATOM 49 N LYS A 3 12.449 4.003 -3.109 1.00 0.00 N ATOM 50 CA LYS A 3 11.291 3.538 -3.933 1.00 0.00 C ATOM 51 C LYS A 3 10.706 2.233 -3.386 1.00 0.00 C ATOM 52 O LYS A 3 9.649 1.798 -3.801 1.00 0.00 O ATOM 53 CB LYS A 3 11.850 3.332 -5.343 1.00 0.00 C ATOM 54 CG LYS A 3 13.158 2.542 -5.277 1.00 0.00 C ATOM 55 CD LYS A 3 14.245 3.300 -6.041 1.00 0.00 C ATOM 56 CE LYS A 3 15.575 3.173 -5.299 1.00 0.00 C ATOM 57 NZ LYS A 3 16.266 2.010 -5.927 1.00 0.00 N ATOM 0 H LYS A 3 13.333 4.087 -3.611 1.00 0.00 H new ATOM 0 HA LYS A 3 10.478 4.264 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.124 2.799 -5.957 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.022 4.297 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.459 2.400 -4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.019 1.550 -5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.340 2.900 -7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.970 4.350 -6.139 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.168 4.082 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.417 3.008 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.187 1.864 -5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.683 1.157 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.411 2.198 -6.940 1.00 0.00 H new ATOM 71 N LEU A 4 11.370 1.609 -2.456 1.00 0.00 N ATOM 72 CA LEU A 4 10.831 0.339 -1.886 1.00 0.00 C ATOM 73 C LEU A 4 9.525 0.617 -1.139 1.00 0.00 C ATOM 74 O LEU A 4 8.814 -0.283 -0.742 1.00 0.00 O ATOM 75 CB LEU A 4 11.905 -0.158 -0.920 1.00 0.00 C ATOM 76 CG LEU A 4 11.946 0.746 0.313 1.00 0.00 C ATOM 77 CD1 LEU A 4 11.661 -0.083 1.566 1.00 0.00 C ATOM 78 CD2 LEU A 4 13.331 1.385 0.432 1.00 0.00 C ATOM 0 H LEU A 4 12.260 1.920 -2.065 1.00 0.00 H new ATOM 0 HA LEU A 4 10.611 -0.399 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.694 -1.185 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.877 -0.162 -1.413 1.00 0.00 H new ATOM 0 HG LEU A 4 11.191 1.526 0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.691 0.562 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.674 -0.539 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.415 -0.864 1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.360 2.029 1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.085 0.604 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.536 1.978 -0.459 1.00 0.00 H new ATOM 90 N PHE A 5 9.208 1.863 -0.948 1.00 0.00 N ATOM 91 CA PHE A 5 7.954 2.218 -0.231 1.00 0.00 C ATOM 92 C PHE A 5 6.750 2.067 -1.163 1.00 0.00 C ATOM 93 O PHE A 5 5.616 2.252 -0.768 1.00 0.00 O ATOM 94 CB PHE A 5 8.144 3.679 0.167 1.00 0.00 C ATOM 95 CG PHE A 5 6.943 4.156 0.946 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.801 4.600 0.270 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.975 4.158 2.345 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.689 5.045 0.994 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.863 4.604 3.070 1.00 0.00 C ATOM 100 CZ PHE A 5 4.719 5.048 2.394 1.00 0.00 C ATOM 0 H PHE A 5 9.767 2.657 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 5 7.767 1.576 0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.046 3.787 0.769 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.279 4.293 -0.723 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.778 4.599 -0.810 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.857 3.816 2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.807 5.386 0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.887 4.606 4.150 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.861 5.392 2.952 1.00 0.00 H new ATOM 110 N LYS A 6 6.991 1.736 -2.401 1.00 0.00 N ATOM 111 CA LYS A 6 5.865 1.578 -3.365 1.00 0.00 C ATOM 112 C LYS A 6 5.419 0.115 -3.447 1.00 0.00 C ATOM 113 O LYS A 6 4.589 -0.242 -4.260 1.00 0.00 O ATOM 114 CB LYS A 6 6.426 2.042 -4.711 1.00 0.00 C ATOM 115 CG LYS A 6 6.130 3.530 -4.900 1.00 0.00 C ATOM 116 CD LYS A 6 5.254 3.725 -6.138 1.00 0.00 C ATOM 117 CE LYS A 6 3.781 3.774 -5.720 1.00 0.00 C ATOM 118 NZ LYS A 6 3.020 3.381 -6.938 1.00 0.00 N ATOM 0 H LYS A 6 7.920 1.568 -2.788 1.00 0.00 H new ATOM 0 HA LYS A 6 4.990 2.153 -3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.501 1.866 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.980 1.466 -5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.625 3.926 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.061 4.085 -5.010 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.529 4.648 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.416 2.910 -6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.583 3.091 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.499 4.772 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.001 3.391 -6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.223 4.052 -7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.304 2.424 -7.231 1.00 0.00 H new ATOM 132 N LYS A 7 5.951 -0.740 -2.614 1.00 0.00 N ATOM 133 CA LYS A 7 5.531 -2.171 -2.665 1.00 0.00 C ATOM 134 C LYS A 7 4.637 -2.506 -1.470 1.00 0.00 C ATOM 135 O LYS A 7 4.312 -3.651 -1.225 1.00 0.00 O ATOM 136 CB LYS A 7 6.829 -2.985 -2.630 1.00 0.00 C ATOM 137 CG LYS A 7 7.456 -2.935 -1.232 1.00 0.00 C ATOM 138 CD LYS A 7 7.978 -4.325 -0.859 1.00 0.00 C ATOM 139 CE LYS A 7 9.274 -4.601 -1.625 1.00 0.00 C ATOM 140 NZ LYS A 7 9.074 -5.935 -2.256 1.00 0.00 N ATOM 0 H LYS A 7 6.651 -0.513 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 7 4.950 -2.394 -3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.624 -4.019 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.532 -2.592 -3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.271 -2.211 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.718 -2.604 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.157 -4.383 0.215 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.232 -5.083 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.459 -3.833 -2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.134 -4.606 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.922 -6.193 -2.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.907 -6.647 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.253 -5.898 -2.893 1.00 0.00 H new ATOM 154 N ILE A 8 4.232 -1.513 -0.726 1.00 0.00 N ATOM 155 CA ILE A 8 3.354 -1.776 0.449 1.00 0.00 C ATOM 156 C ILE A 8 2.021 -2.367 -0.030 1.00 0.00 C ATOM 157 O ILE A 8 1.577 -2.094 -1.128 1.00 0.00 O ATOM 158 CB ILE A 8 3.178 -0.401 1.124 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.056 -0.347 2.376 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.716 -0.166 1.528 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.527 -0.257 1.968 1.00 0.00 C ATOM 0 H ILE A 8 4.471 -0.533 -0.881 1.00 0.00 H new ATOM 0 HA ILE A 8 3.770 -2.499 1.150 1.00 0.00 H new ATOM 0 HB ILE A 8 3.469 0.374 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.784 0.514 2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.891 -1.235 2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.622 0.811 2.002 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.083 -0.202 0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.403 -0.940 2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.151 -0.219 2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.795 -1.132 1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.686 0.644 1.376 1.00 0.00 H new ATOM 173 N PRO A 9 1.438 -3.172 0.814 1.00 0.00 N ATOM 174 CA PRO A 9 0.151 -3.828 0.479 1.00 0.00 C ATOM 175 C PRO A 9 -1.010 -2.830 0.525 1.00 0.00 C ATOM 176 O PRO A 9 -1.705 -2.719 1.515 1.00 0.00 O ATOM 177 CB PRO A 9 -0.001 -4.888 1.567 1.00 0.00 C ATOM 178 CG PRO A 9 0.809 -4.386 2.720 1.00 0.00 C ATOM 179 CD PRO A 9 1.919 -3.542 2.150 1.00 0.00 C ATOM 0 HA PRO A 9 0.140 -4.244 -0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.046 -5.018 1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.360 -5.858 1.225 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.190 -3.800 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.215 -5.218 3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.106 -2.661 2.764 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.855 -4.098 2.097 1.00 0.00 H new ATOM 187 N LYS A 10 -1.238 -2.116 -0.544 1.00 0.00 N ATOM 188 CA LYS A 10 -2.369 -1.143 -0.562 1.00 0.00 C ATOM 189 C LYS A 10 -3.628 -1.841 -1.083 1.00 0.00 C ATOM 190 O LYS A 10 -4.557 -1.210 -1.547 1.00 0.00 O ATOM 191 CB LYS A 10 -1.934 -0.036 -1.523 1.00 0.00 C ATOM 192 CG LYS A 10 -1.978 1.311 -0.802 1.00 0.00 C ATOM 193 CD LYS A 10 -1.550 2.423 -1.761 1.00 0.00 C ATOM 194 CE LYS A 10 -1.308 3.712 -0.971 1.00 0.00 C ATOM 195 NZ LYS A 10 0.076 3.582 -0.439 1.00 0.00 N ATOM 0 H LYS A 10 -0.692 -2.164 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.597 -0.746 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.926 -0.232 -1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.590 -0.016 -2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.985 1.504 -0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.318 1.292 0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.643 2.132 -2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.321 2.585 -2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.405 4.590 -1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.032 3.823 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.113 3.963 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.350 2.579 -0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.733 4.113 -1.046 1.00 0.00 H new ATOM 209 N PHE A 11 -3.654 -3.143 -1.010 1.00 0.00 N ATOM 210 CA PHE A 11 -4.835 -3.907 -1.502 1.00 0.00 C ATOM 211 C PHE A 11 -6.047 -3.645 -0.602 1.00 0.00 C ATOM 212 O PHE A 11 -7.120 -3.317 -1.068 1.00 0.00 O ATOM 213 CB PHE A 11 -4.390 -5.373 -1.431 1.00 0.00 C ATOM 214 CG PHE A 11 -5.591 -6.284 -1.321 1.00 0.00 C ATOM 215 CD1 PHE A 11 -6.758 -6.002 -2.043 1.00 0.00 C ATOM 216 CD2 PHE A 11 -5.533 -7.412 -0.496 1.00 0.00 C ATOM 217 CE1 PHE A 11 -7.866 -6.850 -1.937 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.640 -8.260 -0.390 1.00 0.00 C ATOM 219 CZ PHE A 11 -7.808 -7.980 -1.111 1.00 0.00 C ATOM 0 H PHE A 11 -2.901 -3.715 -0.627 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.140 -3.623 -2.509 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.813 -5.628 -2.320 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.735 -5.519 -0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.802 -5.131 -2.680 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.633 -7.628 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.767 -6.633 -2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.594 -9.131 0.248 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.663 -8.635 -1.030 1.00 0.00 H new ATOM 229 N LEU A 12 -5.885 -3.787 0.682 1.00 0.00 N ATOM 230 CA LEU A 12 -7.037 -3.545 1.603 1.00 0.00 C ATOM 231 C LEU A 12 -7.262 -2.041 1.787 1.00 0.00 C ATOM 232 O LEU A 12 -8.140 -1.619 2.512 1.00 0.00 O ATOM 233 CB LEU A 12 -6.674 -4.214 2.939 1.00 0.00 C ATOM 234 CG LEU A 12 -5.203 -3.967 3.302 1.00 0.00 C ATOM 235 CD1 LEU A 12 -4.828 -2.511 3.021 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.000 -4.265 4.789 1.00 0.00 C ATOM 0 H LEU A 12 -5.012 -4.058 1.135 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.962 -3.959 1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.316 -3.826 3.729 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.860 -5.286 2.874 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.569 -4.618 2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.782 -2.348 3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.976 -2.295 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.458 -1.851 3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.957 -4.092 5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.639 -3.611 5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.258 -5.305 4.990 1.00 0.00 H new ATOM 248 N HIS A 13 -6.477 -1.229 1.131 1.00 0.00 N ATOM 249 CA HIS A 13 -6.650 0.246 1.264 1.00 0.00 C ATOM 250 C HIS A 13 -7.737 0.728 0.302 1.00 0.00 C ATOM 251 O HIS A 13 -8.315 1.783 0.480 1.00 0.00 O ATOM 252 CB HIS A 13 -5.295 0.842 0.889 1.00 0.00 C ATOM 253 CG HIS A 13 -5.083 2.126 1.644 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.166 3.366 1.030 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.789 2.379 2.961 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.926 4.300 1.969 1.00 0.00 C ATOM 257 NE2 HIS A 13 -4.690 3.751 3.164 1.00 0.00 N ATOM 0 H HIS A 13 -5.724 -1.523 0.509 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.955 0.542 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.498 0.135 1.122 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.252 1.028 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.655 1.626 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.924 5.363 1.780 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.482 4.235 4.038 1.00 0.00 H new ATOM 265 N SER A 14 -8.024 -0.039 -0.717 1.00 0.00 N ATOM 266 CA SER A 14 -9.079 0.376 -1.684 1.00 0.00 C ATOM 267 C SER A 14 -10.460 0.126 -1.081 1.00 0.00 C ATOM 268 O SER A 14 -11.462 0.619 -1.561 1.00 0.00 O ATOM 269 CB SER A 14 -8.856 -0.496 -2.921 1.00 0.00 C ATOM 270 OG SER A 14 -10.026 -1.262 -3.180 1.00 0.00 O ATOM 0 H SER A 14 -7.574 -0.932 -0.920 1.00 0.00 H new ATOM 0 HA SER A 14 -9.026 1.436 -1.930 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.620 0.129 -3.782 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.003 -1.157 -2.764 1.00 0.00 H new ATOM 0 HG SER A 14 -9.883 -1.819 -3.973 1.00 0.00 H new ATOM 276 N ALA A 15 -10.514 -0.629 -0.025 1.00 0.00 N ATOM 277 CA ALA A 15 -11.824 -0.909 0.625 1.00 0.00 C ATOM 278 C ALA A 15 -12.363 0.372 1.265 1.00 0.00 C ATOM 279 O ALA A 15 -13.521 0.463 1.623 1.00 0.00 O ATOM 280 CB ALA A 15 -11.524 -1.960 1.692 1.00 0.00 C ATOM 0 H ALA A 15 -9.707 -1.067 0.419 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.576 -1.259 -0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.444 -2.219 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.113 -2.852 1.219 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.801 -1.560 2.403 1.00 0.00 H new ATOM 286 N LYS A 16 -11.528 1.364 1.405 1.00 0.00 N ATOM 287 CA LYS A 16 -11.983 2.645 2.015 1.00 0.00 C ATOM 288 C LYS A 16 -13.282 3.111 1.350 1.00 0.00 C ATOM 289 O LYS A 16 -14.132 3.709 1.977 1.00 0.00 O ATOM 290 CB LYS A 16 -10.846 3.632 1.741 1.00 0.00 C ATOM 291 CG LYS A 16 -10.548 4.434 3.009 1.00 0.00 C ATOM 292 CD LYS A 16 -11.681 5.427 3.263 1.00 0.00 C ATOM 293 CE LYS A 16 -11.516 6.042 4.655 1.00 0.00 C ATOM 294 NZ LYS A 16 -10.875 7.366 4.417 1.00 0.00 N ATOM 0 H LYS A 16 -10.548 1.343 1.123 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.192 2.552 3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.954 3.095 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.122 4.305 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.442 3.762 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.602 4.965 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.670 6.209 2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.645 4.923 3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.479 6.153 5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.897 5.413 5.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.729 7.849 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.958 7.228 3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.490 7.946 3.812 1.00 0.00 H new ATOM 308 N LYS A 17 -13.442 2.838 0.081 1.00 0.00 N ATOM 309 CA LYS A 17 -14.687 3.262 -0.625 1.00 0.00 C ATOM 310 C LYS A 17 -15.909 2.601 0.019 1.00 0.00 C ATOM 311 O LYS A 17 -17.012 3.105 -0.055 1.00 0.00 O ATOM 312 CB LYS A 17 -14.514 2.777 -2.068 1.00 0.00 C ATOM 313 CG LYS A 17 -14.695 1.256 -2.128 1.00 0.00 C ATOM 314 CD LYS A 17 -14.796 0.806 -3.587 1.00 0.00 C ATOM 315 CE LYS A 17 -13.671 -0.185 -3.892 1.00 0.00 C ATOM 316 NZ LYS A 17 -14.246 -1.127 -4.892 1.00 0.00 N ATOM 0 H LYS A 17 -12.765 2.340 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.843 4.340 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.242 3.265 -2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.526 3.050 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.855 0.761 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -15.594 0.965 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.765 0.341 -3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.726 1.668 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.793 0.325 -4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.354 -0.711 -2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.532 -1.837 -5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.076 -1.603 -4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.533 -0.599 -5.741 1.00 0.00 H new ATOM 330 N PHE A 18 -15.718 1.475 0.649 1.00 0.00 N ATOM 331 CA PHE A 18 -16.867 0.778 1.296 1.00 0.00 C ATOM 332 C PHE A 18 -16.647 0.683 2.808 1.00 0.00 C ATOM 333 O PHE A 18 -17.576 0.794 3.581 1.00 0.00 O ATOM 334 CB PHE A 18 -16.893 -0.615 0.667 1.00 0.00 C ATOM 335 CG PHE A 18 -18.300 -1.161 0.716 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.321 -0.523 0.003 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.584 -2.304 1.473 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.627 -1.027 0.047 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.890 -2.808 1.517 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.911 -2.169 0.804 1.00 0.00 C ATOM 0 H PHE A 18 -14.817 1.007 0.744 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.807 1.308 1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.546 -0.567 -0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.214 -1.280 1.201 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.102 0.358 -0.581 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.796 -2.797 2.023 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.415 -0.534 -0.503 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.109 -3.690 2.101 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.918 -2.557 0.838 1.00 0.00 H new HETATM 350 N NH2 A 19 -15.442 0.480 3.266 1.00 0.00 N TER 353 NH2 A 19