USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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+ -174:sc= 0.908 (180deg=0.86) USER MOD Single : A 13 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 14 SER OG : rot -120:sc= 1.01 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 7.616 2.544 9.215 1.00 0.00 N ATOM 2 CA LYS A 1 8.734 2.730 10.189 1.00 0.00 C ATOM 3 C LYS A 1 9.010 1.421 10.933 1.00 0.00 C ATOM 4 O LYS A 1 10.143 1.019 11.105 1.00 0.00 O ATOM 5 CB LYS A 1 8.251 3.807 11.163 1.00 0.00 C ATOM 6 CG LYS A 1 9.253 3.945 12.312 1.00 0.00 C ATOM 7 CD LYS A 1 9.270 5.395 12.802 1.00 0.00 C ATOM 8 CE LYS A 1 10.416 5.590 13.797 1.00 0.00 C ATOM 9 NZ LYS A 1 9.928 6.628 14.747 1.00 0.00 N ATOM 0 H1 LYS A 1 7.438 3.439 8.716 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.874 1.809 8.526 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.757 2.254 9.724 1.00 0.00 H new ATOM 0 HA LYS A 1 9.661 3.020 9.695 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.144 4.760 10.644 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.268 3.544 11.554 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.980 3.277 13.129 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.248 3.651 11.978 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.390 6.073 11.957 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.319 5.640 13.275 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.652 4.660 14.315 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.326 5.913 13.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.660 6.817 15.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.718 7.504 14.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.065 6.290 15.218 1.00 0.00 H new ATOM 25 N TRP A 2 7.980 0.751 11.376 1.00 0.00 N ATOM 26 CA TRP A 2 8.185 -0.532 12.109 1.00 0.00 C ATOM 27 C TRP A 2 6.893 -1.354 12.118 1.00 0.00 C ATOM 28 O TRP A 2 6.791 -2.373 11.465 1.00 0.00 O ATOM 29 CB TRP A 2 8.565 -0.122 13.531 1.00 0.00 C ATOM 30 CG TRP A 2 9.642 -1.025 14.035 1.00 0.00 C ATOM 31 CD1 TRP A 2 9.601 -2.377 13.997 1.00 0.00 C ATOM 32 CD2 TRP A 2 10.916 -0.669 14.645 1.00 0.00 C ATOM 33 NE1 TRP A 2 10.769 -2.874 14.547 1.00 0.00 N ATOM 34 CE2 TRP A 2 11.611 -1.861 14.960 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.530 0.557 14.951 1.00 0.00 C ATOM 36 CZ2 TRP A 2 12.871 -1.835 15.559 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.798 0.587 15.554 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.466 -0.608 15.857 1.00 0.00 C ATOM 0 H TRP A 2 7.007 1.036 11.262 1.00 0.00 H new ATOM 0 HA TRP A 2 8.952 -1.151 11.643 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.907 0.913 13.544 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.693 -0.178 14.183 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.790 -2.971 13.602 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.982 -3.867 14.636 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.023 1.483 14.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.382 -2.758 15.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 13.261 1.535 15.785 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.441 -0.579 16.321 1.00 0.00 H new ATOM 49 N LYS A 3 5.907 -0.917 12.853 1.00 0.00 N ATOM 50 CA LYS A 3 4.623 -1.675 12.903 1.00 0.00 C ATOM 51 C LYS A 3 3.851 -1.495 11.599 1.00 0.00 C ATOM 52 O LYS A 3 2.872 -2.168 11.343 1.00 0.00 O ATOM 53 CB LYS A 3 3.850 -1.067 14.075 1.00 0.00 C ATOM 54 CG LYS A 3 3.617 -2.135 15.144 1.00 0.00 C ATOM 55 CD LYS A 3 3.000 -3.379 14.502 1.00 0.00 C ATOM 56 CE LYS A 3 3.881 -4.594 14.800 1.00 0.00 C ATOM 57 NZ LYS A 3 3.018 -5.514 15.592 1.00 0.00 N ATOM 0 H LYS A 3 5.934 -0.070 13.420 1.00 0.00 H new ATOM 0 HA LYS A 3 4.780 -2.746 13.031 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.408 -0.231 14.497 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.896 -0.671 13.728 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.560 -2.392 15.627 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.957 -1.749 15.920 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.994 -3.541 14.890 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.908 -3.238 13.425 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.223 -5.068 13.880 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.771 -4.308 15.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.555 -6.371 15.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.713 -5.038 16.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.182 -5.775 15.031 1.00 0.00 H new ATOM 71 N LEU A 4 4.287 -0.593 10.770 1.00 0.00 N ATOM 72 CA LEU A 4 3.585 -0.366 9.475 1.00 0.00 C ATOM 73 C LEU A 4 4.105 -1.339 8.414 1.00 0.00 C ATOM 74 O LEU A 4 3.840 -1.188 7.238 1.00 0.00 O ATOM 75 CB LEU A 4 3.913 1.078 9.092 1.00 0.00 C ATOM 76 CG LEU A 4 3.659 1.994 10.292 1.00 0.00 C ATOM 77 CD1 LEU A 4 3.830 3.453 9.865 1.00 0.00 C ATOM 78 CD2 LEU A 4 2.235 1.774 10.805 1.00 0.00 C ATOM 0 H LEU A 4 5.101 -0.000 10.931 1.00 0.00 H new ATOM 0 HA LEU A 4 2.510 -0.530 9.553 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.953 1.154 8.776 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.300 1.390 8.247 1.00 0.00 H new ATOM 0 HG LEU A 4 4.371 1.764 11.085 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.649 4.106 10.719 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.845 3.608 9.498 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.118 3.686 9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.051 2.425 11.660 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.523 2.006 10.013 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.114 0.734 11.109 1.00 0.00 H new ATOM 90 N PHE A 5 4.845 -2.339 8.816 1.00 0.00 N ATOM 91 CA PHE A 5 5.378 -3.313 7.821 1.00 0.00 C ATOM 92 C PHE A 5 4.232 -4.120 7.205 1.00 0.00 C ATOM 93 O PHE A 5 4.419 -4.869 6.267 1.00 0.00 O ATOM 94 CB PHE A 5 6.320 -4.222 8.611 1.00 0.00 C ATOM 95 CG PHE A 5 7.092 -5.099 7.653 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.516 -6.276 7.162 1.00 0.00 C ATOM 97 CD2 PHE A 5 8.384 -4.734 7.254 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.230 -7.089 6.272 1.00 0.00 C ATOM 99 CE2 PHE A 5 9.099 -5.546 6.364 1.00 0.00 C ATOM 100 CZ PHE A 5 8.521 -6.723 5.873 1.00 0.00 C ATOM 0 H PHE A 5 5.102 -2.522 9.786 1.00 0.00 H new ATOM 0 HA PHE A 5 5.894 -2.820 6.997 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.008 -3.622 9.207 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.750 -4.838 9.307 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.520 -6.558 7.469 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.829 -3.826 7.633 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.785 -7.997 5.894 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.095 -5.264 6.057 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.071 -7.349 5.186 1.00 0.00 H new ATOM 110 N LYS A 6 3.044 -3.961 7.717 1.00 0.00 N ATOM 111 CA LYS A 6 1.880 -4.706 7.154 1.00 0.00 C ATOM 112 C LYS A 6 1.055 -3.776 6.261 1.00 0.00 C ATOM 113 O LYS A 6 -0.133 -3.959 6.082 1.00 0.00 O ATOM 114 CB LYS A 6 1.058 -5.153 8.364 1.00 0.00 C ATOM 115 CG LYS A 6 1.571 -6.507 8.859 1.00 0.00 C ATOM 116 CD LYS A 6 1.324 -6.626 10.363 1.00 0.00 C ATOM 117 CE LYS A 6 -0.127 -6.250 10.675 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.594 -7.294 11.630 1.00 0.00 N ATOM 0 H LYS A 6 2.827 -3.347 8.502 1.00 0.00 H new ATOM 0 HA LYS A 6 2.189 -5.555 6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.131 -4.412 9.160 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.005 -5.228 8.094 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.064 -7.315 8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.635 -6.605 8.645 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.526 -7.644 10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.005 -5.972 10.907 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.192 -5.255 11.114 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.736 -6.240 9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.583 -7.107 11.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.526 -8.230 11.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.001 -7.275 12.483 1.00 0.00 H new ATOM 132 N LYS A 7 1.682 -2.777 5.702 1.00 0.00 N ATOM 133 CA LYS A 7 0.947 -1.826 4.820 1.00 0.00 C ATOM 134 C LYS A 7 1.370 -2.027 3.363 1.00 0.00 C ATOM 135 O LYS A 7 0.892 -1.357 2.469 1.00 0.00 O ATOM 136 CB LYS A 7 1.361 -0.438 5.315 1.00 0.00 C ATOM 137 CG LYS A 7 1.053 0.606 4.240 1.00 0.00 C ATOM 138 CD LYS A 7 0.758 1.950 4.910 1.00 0.00 C ATOM 139 CE LYS A 7 2.060 2.553 5.444 1.00 0.00 C ATOM 140 NZ LYS A 7 1.631 3.554 6.461 1.00 0.00 N ATOM 0 H LYS A 7 2.676 -2.578 5.819 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.133 -1.969 4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.828 -0.195 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.425 -0.428 5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.898 0.704 3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.198 0.289 3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.296 2.631 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.047 1.814 5.725 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.697 1.788 5.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.634 3.023 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.469 4.011 6.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.032 4.273 6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.092 3.077 7.212 1.00 0.00 H new ATOM 154 N ILE A 8 2.267 -2.942 3.119 1.00 0.00 N ATOM 155 CA ILE A 8 2.728 -3.186 1.725 1.00 0.00 C ATOM 156 C ILE A 8 1.530 -3.338 0.774 1.00 0.00 C ATOM 157 O ILE A 8 1.426 -2.623 -0.204 1.00 0.00 O ATOM 158 CB ILE A 8 3.538 -4.485 1.809 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.958 -4.166 2.286 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.602 -5.157 0.434 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.464 -5.306 3.172 1.00 0.00 C ATOM 0 H ILE A 8 2.701 -3.533 3.828 1.00 0.00 H new ATOM 0 HA ILE A 8 3.320 -2.360 1.331 1.00 0.00 H new ATOM 0 HB ILE A 8 3.054 -5.162 2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.620 -4.034 1.430 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.965 -3.228 2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.180 -6.078 0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.592 -5.387 0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.080 -4.484 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.475 -5.081 3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.806 -5.416 4.034 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.472 -6.234 2.601 1.00 0.00 H new ATOM 173 N PRO A 9 0.669 -4.274 1.084 1.00 0.00 N ATOM 174 CA PRO A 9 -0.526 -4.528 0.234 1.00 0.00 C ATOM 175 C PRO A 9 -1.530 -3.378 0.316 1.00 0.00 C ATOM 176 O PRO A 9 -2.362 -3.327 1.200 1.00 0.00 O ATOM 177 CB PRO A 9 -1.126 -5.797 0.830 1.00 0.00 C ATOM 178 CG PRO A 9 -0.648 -5.814 2.244 1.00 0.00 C ATOM 179 CD PRO A 9 0.715 -5.177 2.240 1.00 0.00 C ATOM 0 HA PRO A 9 -0.269 -4.622 -0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.215 -5.782 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.795 -6.684 0.289 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.331 -5.265 2.891 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.599 -6.834 2.625 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.907 -4.634 3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.505 -5.921 2.137 1.00 0.00 H new ATOM 187 N LYS A 10 -1.478 -2.469 -0.617 1.00 0.00 N ATOM 188 CA LYS A 10 -2.452 -1.344 -0.607 1.00 0.00 C ATOM 189 C LYS A 10 -3.817 -1.855 -1.074 1.00 0.00 C ATOM 190 O LYS A 10 -4.792 -1.132 -1.089 1.00 0.00 O ATOM 191 CB LYS A 10 -1.892 -0.325 -1.597 1.00 0.00 C ATOM 192 CG LYS A 10 -0.934 0.619 -0.869 1.00 0.00 C ATOM 193 CD LYS A 10 0.204 1.017 -1.809 1.00 0.00 C ATOM 194 CE LYS A 10 1.479 1.246 -0.995 1.00 0.00 C ATOM 195 NZ LYS A 10 2.151 -0.082 -0.953 1.00 0.00 N ATOM 0 H LYS A 10 -0.805 -2.457 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.585 -0.908 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.371 -0.837 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.705 0.243 -2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.468 1.507 -0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.532 0.132 0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.368 0.235 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.060 1.923 -2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.116 1.997 -1.462 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.248 1.604 0.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.980 -0.032 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.487 -0.796 -0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.456 -0.347 -1.911 1.00 0.00 H new ATOM 209 N PHE A 11 -3.886 -3.104 -1.456 1.00 0.00 N ATOM 210 CA PHE A 11 -5.177 -3.676 -1.925 1.00 0.00 C ATOM 211 C PHE A 11 -6.246 -3.514 -0.840 1.00 0.00 C ATOM 212 O PHE A 11 -7.401 -3.266 -1.122 1.00 0.00 O ATOM 213 CB PHE A 11 -4.877 -5.156 -2.181 1.00 0.00 C ATOM 214 CG PHE A 11 -6.063 -5.823 -2.845 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.011 -5.059 -3.539 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.211 -7.215 -2.768 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.103 -5.685 -4.152 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.305 -7.839 -3.382 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.250 -7.074 -4.073 1.00 0.00 C ATOM 0 H PHE A 11 -3.099 -3.753 -1.462 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.558 -3.180 -2.818 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.995 -5.251 -2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.649 -5.656 -1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.899 -3.987 -3.601 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.481 -7.807 -2.235 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.833 -5.095 -4.686 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.419 -8.911 -3.322 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.093 -7.556 -4.546 1.00 0.00 H new ATOM 229 N LEU A 12 -5.866 -3.648 0.401 1.00 0.00 N ATOM 230 CA LEU A 12 -6.860 -3.496 1.505 1.00 0.00 C ATOM 231 C LEU A 12 -7.292 -2.034 1.622 1.00 0.00 C ATOM 232 O LEU A 12 -8.449 -1.732 1.838 1.00 0.00 O ATOM 233 CB LEU A 12 -6.126 -3.934 2.776 1.00 0.00 C ATOM 234 CG LEU A 12 -5.895 -5.450 2.768 1.00 0.00 C ATOM 235 CD1 LEU A 12 -7.123 -6.174 2.207 1.00 0.00 C ATOM 236 CD2 LEU A 12 -4.673 -5.773 1.906 1.00 0.00 C ATOM 0 H LEU A 12 -4.913 -3.856 0.699 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.758 -4.088 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.170 -3.415 2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.708 -3.654 3.654 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.725 -5.787 3.791 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.943 -7.249 2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.992 -5.951 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.309 -5.838 1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.507 -6.850 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.844 -5.426 0.887 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.796 -5.273 2.317 1.00 0.00 H new ATOM 248 N HIS A 13 -6.370 -1.126 1.481 1.00 0.00 N ATOM 249 CA HIS A 13 -6.723 0.318 1.583 1.00 0.00 C ATOM 250 C HIS A 13 -7.877 0.647 0.632 1.00 0.00 C ATOM 251 O HIS A 13 -8.653 1.550 0.873 1.00 0.00 O ATOM 252 CB HIS A 13 -5.458 1.067 1.161 1.00 0.00 C ATOM 253 CG HIS A 13 -4.756 1.596 2.380 1.00 0.00 C ATOM 254 ND1 HIS A 13 -4.152 2.843 2.401 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.543 1.056 3.624 1.00 0.00 C ATOM 256 CE1 HIS A 13 -3.610 3.011 3.621 1.00 0.00 C ATOM 257 NE2 HIS A 13 -3.819 1.951 4.406 1.00 0.00 N ATOM 0 H HIS A 13 -5.385 -1.320 1.299 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.046 0.593 2.587 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.796 0.401 0.608 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.715 1.888 0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.885 0.084 3.947 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.072 3.895 3.928 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.514 1.825 5.371 1.00 0.00 H new ATOM 265 N SER A 14 -7.994 -0.077 -0.448 1.00 0.00 N ATOM 266 CA SER A 14 -9.099 0.202 -1.410 1.00 0.00 C ATOM 267 C SER A 14 -10.449 -0.020 -0.732 1.00 0.00 C ATOM 268 O SER A 14 -11.475 0.439 -1.192 1.00 0.00 O ATOM 269 CB SER A 14 -8.899 -0.796 -2.550 1.00 0.00 C ATOM 270 OG SER A 14 -9.277 -2.093 -2.109 1.00 0.00 O ATOM 0 H SER A 14 -7.376 -0.846 -0.705 1.00 0.00 H new ATOM 0 HA SER A 14 -9.086 1.231 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.497 -0.504 -3.413 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.857 -0.797 -2.869 1.00 0.00 H new ATOM 0 HG SER A 14 -8.507 -2.696 -2.169 1.00 0.00 H new ATOM 276 N ALA A 15 -10.448 -0.718 0.365 1.00 0.00 N ATOM 277 CA ALA A 15 -11.722 -0.977 1.092 1.00 0.00 C ATOM 278 C ALA A 15 -12.348 0.346 1.537 1.00 0.00 C ATOM 279 O ALA A 15 -13.518 0.416 1.855 1.00 0.00 O ATOM 280 CB ALA A 15 -11.319 -1.817 2.305 1.00 0.00 C ATOM 0 H ALA A 15 -9.616 -1.124 0.794 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.460 -1.486 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.205 -2.051 2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.852 -2.742 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.613 -1.256 2.917 1.00 0.00 H new ATOM 286 N LYS A 16 -11.575 1.396 1.558 1.00 0.00 N ATOM 287 CA LYS A 16 -12.118 2.715 1.977 1.00 0.00 C ATOM 288 C LYS A 16 -13.238 3.150 1.030 1.00 0.00 C ATOM 289 O LYS A 16 -14.044 4.000 1.353 1.00 0.00 O ATOM 290 CB LYS A 16 -10.928 3.665 1.874 1.00 0.00 C ATOM 291 CG LYS A 16 -11.180 4.894 2.743 1.00 0.00 C ATOM 292 CD LYS A 16 -11.012 4.520 4.217 1.00 0.00 C ATOM 293 CE LYS A 16 -9.536 4.247 4.513 1.00 0.00 C ATOM 294 NZ LYS A 16 -9.091 5.401 5.342 1.00 0.00 N ATOM 0 H LYS A 16 -10.588 1.396 1.302 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.545 2.695 2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.017 3.160 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.777 3.965 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.484 5.689 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.185 5.278 2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.377 5.328 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.609 3.638 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.408 3.305 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.956 4.174 3.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.087 5.286 5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.219 6.283 4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.657 5.441 6.214 1.00 0.00 H new ATOM 308 N LYS A 17 -13.294 2.574 -0.139 1.00 0.00 N ATOM 309 CA LYS A 17 -14.361 2.956 -1.108 1.00 0.00 C ATOM 310 C LYS A 17 -15.736 2.882 -0.441 1.00 0.00 C ATOM 311 O LYS A 17 -16.629 3.646 -0.749 1.00 0.00 O ATOM 312 CB LYS A 17 -14.254 1.930 -2.236 1.00 0.00 C ATOM 313 CG LYS A 17 -14.562 2.604 -3.575 1.00 0.00 C ATOM 314 CD LYS A 17 -14.171 1.667 -4.720 1.00 0.00 C ATOM 315 CE LYS A 17 -12.706 1.252 -4.565 1.00 0.00 C ATOM 316 NZ LYS A 17 -12.316 0.699 -5.895 1.00 0.00 N ATOM 0 H LYS A 17 -12.648 1.856 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.243 3.977 -1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.253 1.500 -2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.950 1.109 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -15.623 2.847 -3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.014 3.543 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.812 0.785 -4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.319 2.165 -5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.082 2.103 -4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.588 0.507 -3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.322 0.393 -5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.922 -0.114 -6.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.431 1.432 -6.623 1.00 0.00 H new ATOM 330 N PHE A 18 -15.915 1.966 0.472 1.00 0.00 N ATOM 331 CA PHE A 18 -17.233 1.846 1.157 1.00 0.00 C ATOM 332 C PHE A 18 -17.646 3.192 1.757 1.00 0.00 C ATOM 333 O PHE A 18 -18.742 3.666 1.532 1.00 0.00 O ATOM 334 CB PHE A 18 -17.013 0.812 2.260 1.00 0.00 C ATOM 335 CG PHE A 18 -18.351 0.357 2.796 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.955 1.053 3.849 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.987 -0.758 2.237 1.00 0.00 C ATOM 338 CE1 PHE A 18 -20.195 0.636 4.344 1.00 0.00 C ATOM 339 CE2 PHE A 18 -20.230 -1.175 2.732 1.00 0.00 C ATOM 340 CZ PHE A 18 -20.833 -0.479 3.785 1.00 0.00 C ATOM 0 H PHE A 18 -15.206 1.297 0.773 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.027 1.549 0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.457 -0.040 1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.414 1.242 3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -18.463 1.913 4.280 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -18.520 -1.296 1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.660 1.173 5.157 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.722 -2.034 2.300 1.00 0.00 H new ATOM 0 HZ PHE A 18 -21.790 -0.801 4.167 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.806 3.835 2.523 1.00 0.00 N TER 353 NH2 A 19