USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 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+ 140:sc= -0.245 (180deg=-1.15!) USER MOD Single : A 9 LYS NZ :NH3+ 141:sc= -0.281 (180deg=-1.76!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 13 SER OG : rot -160:sc= 0.0637 USER MOD Single : A 15 LYS NZ :NH3+ 153:sc= 0.679 (180deg=0.28) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.736 -1.019 -6.867 1.00 0.00 N ATOM 2 CA LYS A 1 14.016 -1.739 -5.590 1.00 0.00 C ATOM 3 C LYS A 1 12.704 -2.078 -4.879 1.00 0.00 C ATOM 4 O LYS A 1 11.856 -1.231 -4.678 1.00 0.00 O ATOM 5 CB LYS A 1 14.843 -0.766 -4.747 1.00 0.00 C ATOM 6 CG LYS A 1 15.982 -1.526 -4.064 1.00 0.00 C ATOM 7 CD LYS A 1 16.920 -2.107 -5.124 1.00 0.00 C ATOM 8 CE LYS A 1 17.294 -3.542 -4.745 1.00 0.00 C ATOM 9 NZ LYS A 1 17.615 -4.213 -6.035 1.00 0.00 N ATOM 0 H1 LYS A 1 14.633 -0.793 -7.342 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.158 -1.623 -7.486 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.221 -0.139 -6.663 1.00 0.00 H new ATOM 0 HA LYS A 1 14.544 -2.678 -5.757 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.247 0.026 -5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.211 -0.287 -3.999 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.534 -0.858 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.578 -2.326 -3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.436 -2.092 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.818 -1.495 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.148 -3.561 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.471 -4.042 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.881 -5.202 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.782 -4.186 -6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.407 -3.720 -6.495 1.00 0.00 H new ATOM 25 N TRP A 2 12.531 -3.312 -4.497 1.00 0.00 N ATOM 26 CA TRP A 2 11.275 -3.716 -3.798 1.00 0.00 C ATOM 27 C TRP A 2 10.953 -2.747 -2.653 1.00 0.00 C ATOM 28 O TRP A 2 11.495 -2.844 -1.569 1.00 0.00 O ATOM 29 CB TRP A 2 11.556 -5.119 -3.254 1.00 0.00 C ATOM 30 CG TRP A 2 12.920 -5.176 -2.632 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.668 -4.104 -2.272 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.708 -6.354 -2.284 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.856 -4.549 -1.726 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.929 -5.926 -1.712 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.482 -7.739 -2.407 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.892 -6.837 -1.276 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.452 -8.657 -1.971 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.653 -8.208 -1.406 1.00 0.00 C ATOM 0 H TRP A 2 13.207 -4.063 -4.638 1.00 0.00 H new ATOM 0 HA TRP A 2 10.415 -3.701 -4.467 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.801 -5.387 -2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.486 -5.849 -4.060 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.381 -3.070 -2.393 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.590 -3.934 -1.376 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.559 -8.097 -2.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.816 -6.485 -0.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.271 -9.717 -2.072 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.393 -8.920 -1.071 1.00 0.00 H new ATOM 49 N LYS A 3 10.070 -1.815 -2.886 1.00 0.00 N ATOM 50 CA LYS A 3 9.713 -0.842 -1.813 1.00 0.00 C ATOM 51 C LYS A 3 8.236 -0.448 -1.915 1.00 0.00 C ATOM 52 O LYS A 3 7.791 0.489 -1.282 1.00 0.00 O ATOM 53 CB LYS A 3 10.606 0.373 -2.070 1.00 0.00 C ATOM 54 CG LYS A 3 11.677 0.461 -0.983 1.00 0.00 C ATOM 55 CD LYS A 3 12.912 1.175 -1.540 1.00 0.00 C ATOM 56 CE LYS A 3 14.060 1.073 -0.534 1.00 0.00 C ATOM 57 NZ LYS A 3 14.180 2.439 0.045 1.00 0.00 N ATOM 0 H LYS A 3 9.581 -1.685 -3.771 1.00 0.00 H new ATOM 0 HA LYS A 3 9.860 -1.259 -0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.075 0.292 -3.051 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.006 1.283 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.290 1.001 -0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.945 -0.538 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.206 0.728 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.681 2.222 -1.739 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.845 0.334 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.986 0.767 -1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.948 2.453 0.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.391 3.120 -0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.285 2.700 0.506 1.00 0.00 H new ATOM 71 N LEU A 4 7.474 -1.152 -2.708 1.00 0.00 N ATOM 72 CA LEU A 4 6.025 -0.812 -2.847 1.00 0.00 C ATOM 73 C LEU A 4 5.215 -1.481 -1.735 1.00 0.00 C ATOM 74 O LEU A 4 4.007 -1.364 -1.677 1.00 0.00 O ATOM 75 CB LEU A 4 5.617 -1.359 -4.214 1.00 0.00 C ATOM 76 CG LEU A 4 5.712 -2.877 -4.181 1.00 0.00 C ATOM 77 CD1 LEU A 4 4.322 -3.479 -4.393 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.654 -3.357 -5.289 1.00 0.00 C ATOM 0 H LEU A 4 7.789 -1.946 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 4 5.844 0.260 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.600 -1.049 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.267 -0.957 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 4 6.102 -3.195 -3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.389 -4.567 -4.370 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.654 -3.139 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.931 -3.160 -5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.721 -4.445 -5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.268 -3.039 -6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.645 -2.929 -5.135 1.00 0.00 H new ATOM 90 N PHE A 5 5.871 -2.181 -0.851 1.00 0.00 N ATOM 91 CA PHE A 5 5.142 -2.857 0.259 1.00 0.00 C ATOM 92 C PHE A 5 4.220 -1.867 0.964 1.00 0.00 C ATOM 93 O PHE A 5 3.051 -2.121 1.172 1.00 0.00 O ATOM 94 CB PHE A 5 6.237 -3.350 1.206 1.00 0.00 C ATOM 95 CG PHE A 5 5.617 -4.099 2.359 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.949 -3.399 3.368 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.714 -5.495 2.422 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.376 -4.091 4.440 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.141 -6.188 3.495 1.00 0.00 C ATOM 100 CZ PHE A 5 4.472 -5.486 4.504 1.00 0.00 C ATOM 0 H PHE A 5 6.882 -2.314 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 5 4.513 -3.674 -0.093 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.929 -3.999 0.669 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.816 -2.505 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.875 -2.323 3.320 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.231 -6.036 1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.859 -3.549 5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.215 -7.264 3.544 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.030 -6.020 5.332 1.00 0.00 H new ATOM 110 N LYS A 6 4.746 -0.739 1.321 1.00 0.00 N ATOM 111 CA LYS A 6 3.919 0.293 2.010 1.00 0.00 C ATOM 112 C LYS A 6 2.750 0.705 1.117 1.00 0.00 C ATOM 113 O LYS A 6 1.799 1.319 1.557 1.00 0.00 O ATOM 114 CB LYS A 6 4.865 1.472 2.239 1.00 0.00 C ATOM 115 CG LYS A 6 5.287 2.053 0.889 1.00 0.00 C ATOM 116 CD LYS A 6 5.863 3.456 1.089 1.00 0.00 C ATOM 117 CE LYS A 6 5.682 4.267 -0.195 1.00 0.00 C ATOM 118 NZ LYS A 6 7.057 4.703 -0.567 1.00 0.00 N ATOM 0 H LYS A 6 5.720 -0.479 1.167 1.00 0.00 H new ATOM 0 HA LYS A 6 3.493 -0.071 2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.372 2.237 2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.742 1.146 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.030 1.408 0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.431 2.094 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.361 3.952 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.920 3.394 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.231 3.664 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.026 5.122 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.018 5.266 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.458 5.280 0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.657 3.867 -0.721 1.00 0.00 H new ATOM 132 N LYS A 7 2.818 0.364 -0.136 1.00 0.00 N ATOM 133 CA LYS A 7 1.717 0.728 -1.073 1.00 0.00 C ATOM 134 C LYS A 7 0.716 -0.421 -1.174 1.00 0.00 C ATOM 135 O LYS A 7 -0.402 -0.250 -1.620 1.00 0.00 O ATOM 136 CB LYS A 7 2.401 0.967 -2.417 1.00 0.00 C ATOM 137 CG LYS A 7 1.757 2.166 -3.109 1.00 0.00 C ATOM 138 CD LYS A 7 2.261 3.457 -2.459 1.00 0.00 C ATOM 139 CE LYS A 7 3.422 4.020 -3.281 1.00 0.00 C ATOM 140 NZ LYS A 7 2.817 4.454 -4.576 1.00 0.00 N ATOM 0 H LYS A 7 3.590 -0.153 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 7 1.162 1.606 -0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.466 1.148 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.313 0.080 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.001 2.161 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.671 2.106 -3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.454 4.187 -2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.586 3.260 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.896 4.857 -2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.193 3.266 -3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.245 5.354 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.992 3.730 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.792 4.581 -4.455 1.00 0.00 H new ATOM 154 N ILE A 8 1.107 -1.586 -0.750 1.00 0.00 N ATOM 155 CA ILE A 8 0.173 -2.744 -0.805 1.00 0.00 C ATOM 156 C ILE A 8 -0.914 -2.549 0.235 1.00 0.00 C ATOM 157 O ILE A 8 -2.051 -2.936 0.055 1.00 0.00 O ATOM 158 CB ILE A 8 1.022 -3.974 -0.479 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.979 -4.262 -1.638 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.108 -5.180 -0.265 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.787 -5.523 -1.327 1.00 0.00 C ATOM 0 H ILE A 8 2.031 -1.789 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.310 -2.850 -1.776 1.00 0.00 H new ATOM 0 HB ILE A 8 1.598 -3.785 0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.418 -4.395 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.649 -3.416 -1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.712 -6.057 -0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.573 -4.978 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.468 -5.366 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.470 -5.730 -2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.359 -5.372 -0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.109 -6.367 -1.196 1.00 0.00 H new ATOM 173 N LYS A 9 -0.568 -1.930 1.317 1.00 0.00 N ATOM 174 CA LYS A 9 -1.567 -1.671 2.377 1.00 0.00 C ATOM 175 C LYS A 9 -2.561 -0.642 1.861 1.00 0.00 C ATOM 176 O LYS A 9 -3.761 -0.806 1.952 1.00 0.00 O ATOM 177 CB LYS A 9 -0.755 -1.122 3.551 1.00 0.00 C ATOM 178 CG LYS A 9 -1.699 -0.580 4.619 1.00 0.00 C ATOM 179 CD LYS A 9 -2.209 0.800 4.193 1.00 0.00 C ATOM 180 CE LYS A 9 -2.317 1.712 5.419 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.925 1.844 5.936 1.00 0.00 N ATOM 0 H LYS A 9 0.372 -1.589 1.516 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.134 -2.554 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.128 -1.908 3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.088 -0.332 3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.537 -1.262 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.182 -0.509 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.531 1.238 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.182 0.706 3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.731 2.684 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.977 1.282 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.765 2.820 6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.787 1.191 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.250 1.613 5.179 1.00 0.00 H new ATOM 195 N PHE A 10 -2.053 0.408 1.296 1.00 0.00 N ATOM 196 CA PHE A 10 -2.942 1.461 0.737 1.00 0.00 C ATOM 197 C PHE A 10 -3.726 0.889 -0.442 1.00 0.00 C ATOM 198 O PHE A 10 -4.654 1.495 -0.940 1.00 0.00 O ATOM 199 CB PHE A 10 -2.001 2.572 0.268 1.00 0.00 C ATOM 200 CG PHE A 10 -2.264 3.831 1.060 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.569 4.164 1.442 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.197 4.668 1.412 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.807 5.333 2.176 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.435 5.835 2.146 1.00 0.00 C ATOM 205 CZ PHE A 10 -2.740 6.168 2.529 1.00 0.00 C ATOM 0 H PHE A 10 -1.054 0.587 1.195 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.666 1.830 1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.964 2.261 0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.149 2.762 -0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.392 3.520 1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.190 4.412 1.117 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.814 5.590 2.470 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.612 6.479 2.417 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.923 7.068 3.096 1.00 0.00 H new ATOM 215 N LEU A 11 -3.356 -0.278 -0.893 1.00 0.00 N ATOM 216 CA LEU A 11 -4.080 -0.894 -2.045 1.00 0.00 C ATOM 217 C LEU A 11 -5.343 -1.604 -1.562 1.00 0.00 C ATOM 218 O LEU A 11 -6.170 -2.023 -2.347 1.00 0.00 O ATOM 219 CB LEU A 11 -3.096 -1.891 -2.663 1.00 0.00 C ATOM 220 CG LEU A 11 -2.329 -1.206 -3.794 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.269 -2.162 -4.345 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.302 -0.826 -4.914 1.00 0.00 C ATOM 0 H LEU A 11 -2.586 -0.832 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.399 -0.147 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.402 -2.253 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.632 -2.760 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.845 -0.308 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.722 -1.673 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.576 -2.434 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.753 -3.061 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.755 -0.337 -5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.786 -1.725 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.058 -0.145 -4.524 1.00 0.00 H new ATOM 234 N HIS A 12 -5.507 -1.723 -0.277 1.00 0.00 N ATOM 235 CA HIS A 12 -6.726 -2.385 0.260 1.00 0.00 C ATOM 236 C HIS A 12 -7.636 -1.331 0.875 1.00 0.00 C ATOM 237 O HIS A 12 -8.844 -1.460 0.897 1.00 0.00 O ATOM 238 CB HIS A 12 -6.229 -3.366 1.319 1.00 0.00 C ATOM 239 CG HIS A 12 -6.341 -4.769 0.784 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.845 -5.815 1.543 1.00 0.00 N ATOM 241 CD2 HIS A 12 -6.025 -5.310 -0.438 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.818 -6.921 0.775 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.327 -6.669 -0.442 1.00 0.00 N ATOM 0 H HIS A 12 -4.848 -1.390 0.427 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.298 -2.902 -0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.194 -3.145 1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.817 -3.264 2.231 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.606 -4.764 -1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.153 -7.894 1.103 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.201 -7.330 -1.209 1.00 0.00 H new ATOM 251 N SER A 13 -7.052 -0.278 1.357 1.00 0.00 N ATOM 252 CA SER A 13 -7.857 0.818 1.958 1.00 0.00 C ATOM 253 C SER A 13 -8.321 1.771 0.855 1.00 0.00 C ATOM 254 O SER A 13 -9.190 2.596 1.050 1.00 0.00 O ATOM 255 CB SER A 13 -6.907 1.523 2.929 1.00 0.00 C ATOM 256 OG SER A 13 -5.803 0.670 3.207 1.00 0.00 O ATOM 0 H SER A 13 -6.043 -0.126 1.362 1.00 0.00 H new ATOM 0 HA SER A 13 -8.750 0.458 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.557 2.461 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.431 1.772 3.852 1.00 0.00 H new ATOM 0 HG SER A 13 -5.370 0.956 4.038 1.00 0.00 H new ATOM 262 N ALA A 14 -7.744 1.651 -0.309 1.00 0.00 N ATOM 263 CA ALA A 14 -8.140 2.538 -1.440 1.00 0.00 C ATOM 264 C ALA A 14 -9.354 1.959 -2.165 1.00 0.00 C ATOM 265 O ALA A 14 -10.062 2.652 -2.869 1.00 0.00 O ATOM 266 CB ALA A 14 -6.925 2.568 -2.369 1.00 0.00 C ATOM 0 H ALA A 14 -7.012 0.974 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.418 3.536 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.140 3.203 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.065 2.965 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.704 1.557 -2.711 1.00 0.00 H new ATOM 272 N LYS A 15 -9.601 0.695 -1.994 1.00 0.00 N ATOM 273 CA LYS A 15 -10.775 0.067 -2.669 1.00 0.00 C ATOM 274 C LYS A 15 -12.050 0.794 -2.257 1.00 0.00 C ATOM 275 O LYS A 15 -12.933 1.043 -3.054 1.00 0.00 O ATOM 276 CB LYS A 15 -10.794 -1.389 -2.190 1.00 0.00 C ATOM 277 CG LYS A 15 -11.342 -1.458 -0.761 1.00 0.00 C ATOM 278 CD LYS A 15 -11.345 -2.912 -0.281 1.00 0.00 C ATOM 279 CE LYS A 15 -12.096 -3.007 1.052 1.00 0.00 C ATOM 280 NZ LYS A 15 -11.028 -3.089 2.089 1.00 0.00 N ATOM 0 H LYS A 15 -9.043 0.065 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.710 0.122 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.411 -1.992 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.787 -1.806 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.731 -0.847 -0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.353 -1.052 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.820 -3.551 -1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.322 -3.269 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.733 -2.137 1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.742 -3.885 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.387 -2.707 2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.748 -4.082 2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.203 -2.535 1.782 1.00 0.00 H new ATOM 294 N LYS A 16 -12.135 1.147 -1.015 1.00 0.00 N ATOM 295 CA LYS A 16 -13.333 1.879 -0.518 1.00 0.00 C ATOM 296 C LYS A 16 -13.148 3.380 -0.763 1.00 0.00 C ATOM 297 O LYS A 16 -12.057 3.901 -0.650 1.00 0.00 O ATOM 298 CB LYS A 16 -13.389 1.576 0.979 1.00 0.00 C ATOM 299 CG LYS A 16 -12.223 2.276 1.678 1.00 0.00 C ATOM 300 CD LYS A 16 -12.217 1.911 3.163 1.00 0.00 C ATOM 301 CE LYS A 16 -11.437 2.970 3.943 1.00 0.00 C ATOM 302 NZ LYS A 16 -11.249 2.388 5.300 1.00 0.00 N ATOM 0 H LYS A 16 -11.421 0.961 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.252 1.579 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.336 1.917 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.336 0.500 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.280 1.981 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.311 3.356 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.239 1.847 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.763 0.930 3.306 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.479 3.184 3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.986 3.910 3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.721 3.058 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.178 2.202 5.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.717 1.497 5.225 1.00 0.00 H new ATOM 316 N PHE A 17 -14.196 4.078 -1.102 1.00 0.00 N ATOM 317 CA PHE A 17 -14.057 5.541 -1.358 1.00 0.00 C ATOM 318 C PHE A 17 -14.227 6.329 -0.058 1.00 0.00 C ATOM 319 O PHE A 17 -14.704 5.805 0.931 1.00 0.00 O ATOM 320 CB PHE A 17 -15.176 5.887 -2.340 1.00 0.00 C ATOM 321 CG PHE A 17 -15.111 7.359 -2.675 1.00 0.00 C ATOM 322 CD1 PHE A 17 -14.104 7.842 -3.520 1.00 0.00 C ATOM 323 CD2 PHE A 17 -16.058 8.241 -2.139 1.00 0.00 C ATOM 324 CE1 PHE A 17 -14.045 9.207 -3.830 1.00 0.00 C ATOM 325 CE2 PHE A 17 -15.999 9.604 -2.450 1.00 0.00 C ATOM 326 CZ PHE A 17 -14.992 10.087 -3.295 1.00 0.00 C ATOM 0 H PHE A 17 -15.138 3.703 -1.213 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.074 5.792 -1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.076 5.291 -3.247 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.145 5.644 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.373 7.162 -3.933 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.834 7.869 -1.486 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -13.269 9.580 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -16.730 10.284 -2.038 1.00 0.00 H new ATOM 0 HZ PHE A 17 -14.946 11.139 -3.534 1.00 0.00 H new HETATM 336 N NH2 A 18 -13.853 7.579 -0.018 1.00 0.00 N TER 339 NH2 A 18