USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 hydrogens (0 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 Set 1.1: A 14 ASN : amide:sc= -3.04! C(o=-7.4!,f=-9.2!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -4.34! C(o=-7.4!,f=-7.4!) USER MOD Set 2.1: A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 2 ASN : amide:sc= -0.0134 K(o=-0.013,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0362 (180deg=-0.243) USER MOD Single : A 17 LYS NZ :NH3+ -168:sc= -0.353 (180deg=-0.839!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.525 -5.285 17.955 1.00 0.00 N ATOM 2 CA PHE A 1 -8.248 -4.571 17.684 1.00 0.00 C ATOM 3 C PHE A 1 -7.656 -5.081 16.371 1.00 0.00 C ATOM 4 O PHE A 1 -7.968 -4.529 15.337 1.00 0.00 O ATOM 5 CB PHE A 1 -7.274 -4.812 18.874 1.00 0.00 C ATOM 6 CG PHE A 1 -5.874 -4.232 18.584 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.708 -2.915 18.192 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.754 -5.035 18.716 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.448 -2.414 17.937 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.495 -4.533 18.462 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.340 -3.222 18.072 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.932 -4.941 18.848 1.00 0.00 H new ATOM 0 H2 PHE A 1 -10.194 -5.107 17.179 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.343 -6.306 18.028 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.420 -3.499 17.587 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.679 -4.354 19.776 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.193 -5.881 19.069 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.571 -2.275 18.085 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.867 -6.065 19.021 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.330 -1.385 17.631 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.629 -5.170 18.569 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.354 -2.828 17.873 1.00 0.00 H new ATOM 23 N ASN A 2 -6.832 -6.102 16.419 1.00 0.00 N ATOM 24 CA ASN A 2 -6.222 -6.639 15.159 1.00 0.00 C ATOM 25 C ASN A 2 -5.443 -5.501 14.468 1.00 0.00 C ATOM 26 O ASN A 2 -4.953 -4.585 15.101 1.00 0.00 O ATOM 27 CB ASN A 2 -7.368 -7.189 14.244 1.00 0.00 C ATOM 28 CG ASN A 2 -8.211 -8.211 15.014 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.040 -7.864 15.832 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.029 -9.482 14.777 1.00 0.00 N ATOM 0 H ASN A 2 -6.556 -6.586 17.274 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.529 -7.454 15.369 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.999 -6.368 13.904 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.943 -7.653 13.354 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.581 -10.178 15.277 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.334 -9.779 14.091 1.00 0.00 H new ATOM 37 N TRP A 3 -5.374 -5.624 13.177 1.00 0.00 N ATOM 38 CA TRP A 3 -4.674 -4.648 12.282 1.00 0.00 C ATOM 39 C TRP A 3 -5.563 -3.420 12.024 1.00 0.00 C ATOM 40 O TRP A 3 -5.278 -2.637 11.137 1.00 0.00 O ATOM 41 CB TRP A 3 -4.319 -5.346 10.914 1.00 0.00 C ATOM 42 CG TRP A 3 -4.706 -6.834 10.957 1.00 0.00 C ATOM 43 CD1 TRP A 3 -3.846 -7.888 11.059 1.00 0.00 C ATOM 44 CD2 TRP A 3 -5.982 -7.315 10.925 1.00 0.00 C ATOM 45 NE1 TRP A 3 -4.628 -8.939 11.085 1.00 0.00 N ATOM 46 CE2 TRP A 3 -5.920 -8.703 11.012 1.00 0.00 C ATOM 47 CE3 TRP A 3 -7.220 -6.670 10.845 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -7.090 -9.452 11.019 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -8.390 -7.428 10.853 1.00 0.00 C ATOM 50 CH2 TRP A 3 -8.323 -8.814 10.942 1.00 0.00 C ATOM 0 H TRP A 3 -5.797 -6.404 12.673 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.758 -4.318 12.771 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.845 -4.850 10.098 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.252 -5.246 10.713 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.767 -7.862 11.107 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.256 -9.886 11.158 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.269 -5.593 10.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.042 -10.529 11.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.350 -6.938 10.790 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.232 -9.397 10.951 1.00 0.00 H new ATOM 61 N ARG A 4 -6.616 -3.280 12.799 1.00 0.00 N ATOM 62 CA ARG A 4 -7.536 -2.112 12.620 1.00 0.00 C ATOM 63 C ARG A 4 -6.773 -0.792 12.766 1.00 0.00 C ATOM 64 O ARG A 4 -7.067 0.180 12.100 1.00 0.00 O ATOM 65 CB ARG A 4 -8.655 -2.152 13.676 1.00 0.00 C ATOM 66 CG ARG A 4 -9.690 -3.243 13.316 1.00 0.00 C ATOM 67 CD ARG A 4 -10.585 -2.746 12.156 1.00 0.00 C ATOM 68 NE ARG A 4 -11.441 -3.884 11.698 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.022 -4.731 10.788 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.837 -4.604 10.250 1.00 0.00 N ATOM 71 NH2 ARG A 4 -11.825 -5.698 10.438 1.00 0.00 N ATOM 0 H ARG A 4 -6.876 -3.924 13.546 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.964 -2.174 11.619 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.230 -2.354 14.659 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.145 -1.180 13.734 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.180 -4.162 13.027 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.303 -3.479 14.186 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.206 -1.913 12.486 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.971 -2.379 11.334 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.370 -4.004 12.102 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.226 -3.839 10.537 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.524 -5.270 9.544 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.746 -5.777 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.532 -6.375 9.733 1.00 0.00 H new ATOM 85 N CYS A 5 -5.808 -0.821 13.649 1.00 0.00 N ATOM 86 CA CYS A 5 -4.963 0.382 13.914 1.00 0.00 C ATOM 87 C CYS A 5 -4.148 0.812 12.692 1.00 0.00 C ATOM 88 O CYS A 5 -3.759 1.960 12.594 1.00 0.00 O ATOM 89 CB CYS A 5 -4.042 0.061 15.099 1.00 0.00 C ATOM 90 SG CYS A 5 -4.463 0.966 16.607 1.00 0.00 S ATOM 0 H CYS A 5 -5.566 -1.640 14.206 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.614 1.224 14.148 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.085 -1.009 15.303 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.013 0.291 14.822 1.00 0.00 H new ATOM 95 N CYS A 6 -3.913 -0.118 11.797 1.00 0.00 N ATOM 96 CA CYS A 6 -3.131 0.202 10.561 1.00 0.00 C ATOM 97 C CYS A 6 -3.920 1.231 9.728 1.00 0.00 C ATOM 98 O CYS A 6 -3.363 1.940 8.913 1.00 0.00 O ATOM 99 CB CYS A 6 -2.930 -1.057 9.714 1.00 0.00 C ATOM 100 SG CYS A 6 -1.826 -0.856 8.293 1.00 0.00 S ATOM 0 H CYS A 6 -4.229 -1.085 11.869 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.158 0.599 10.850 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.535 -1.847 10.353 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.902 -1.394 9.355 1.00 0.00 H new ATOM 105 N LEU A 7 -5.208 1.266 9.977 1.00 0.00 N ATOM 106 CA LEU A 7 -6.124 2.203 9.261 1.00 0.00 C ATOM 107 C LEU A 7 -6.020 3.603 9.877 1.00 0.00 C ATOM 108 O LEU A 7 -6.061 4.587 9.162 1.00 0.00 O ATOM 109 CB LEU A 7 -7.575 1.676 9.379 1.00 0.00 C ATOM 110 CG LEU A 7 -7.680 0.189 8.919 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.119 -0.311 9.164 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.352 0.057 7.414 1.00 0.00 C ATOM 0 H LEU A 7 -5.670 0.669 10.663 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.843 2.263 8.210 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.913 1.764 10.412 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.238 2.293 8.773 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.965 -0.406 9.488 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.202 -1.350 8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.354 -0.237 10.226 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.819 0.300 8.594 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.431 -0.988 7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.055 0.655 6.835 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.338 0.411 7.230 1.00 0.00 H new ATOM 124 N ILE A 8 -5.885 3.656 11.181 1.00 0.00 N ATOM 125 CA ILE A 8 -5.771 4.979 11.872 1.00 0.00 C ATOM 126 C ILE A 8 -4.308 5.430 11.684 1.00 0.00 C ATOM 127 O ILE A 8 -3.422 4.620 11.852 1.00 0.00 O ATOM 128 CB ILE A 8 -6.075 4.856 13.408 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.564 4.471 13.700 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.830 6.239 14.071 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.938 3.059 13.217 1.00 0.00 C ATOM 0 H ILE A 8 -5.849 2.842 11.795 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.488 5.686 11.455 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.426 4.074 13.802 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.745 4.539 14.773 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.220 5.197 13.219 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.037 6.172 15.139 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.792 6.536 13.920 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.489 6.981 13.620 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.983 2.859 13.452 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.789 2.992 12.139 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.307 2.324 13.717 1.00 0.00 H new ATOM 143 N PRO A 9 -4.074 6.679 11.352 1.00 0.00 N ATOM 144 CA PRO A 9 -2.702 7.210 11.101 1.00 0.00 C ATOM 145 C PRO A 9 -1.976 7.364 12.442 1.00 0.00 C ATOM 146 O PRO A 9 -0.821 7.015 12.584 1.00 0.00 O ATOM 147 CB PRO A 9 -2.919 8.536 10.393 1.00 0.00 C ATOM 148 CG PRO A 9 -4.308 8.999 10.873 1.00 0.00 C ATOM 149 CD PRO A 9 -5.109 7.740 11.178 1.00 0.00 C ATOM 0 HA PRO A 9 -2.079 6.556 10.490 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.146 9.258 10.655 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.891 8.418 9.310 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.221 9.627 11.760 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.803 9.596 10.107 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.711 7.860 12.079 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.795 7.498 10.366 1.00 0.00 H new ATOM 157 N ALA A 10 -2.724 7.893 13.379 1.00 0.00 N ATOM 158 CA ALA A 10 -2.212 8.134 14.764 1.00 0.00 C ATOM 159 C ALA A 10 -1.774 6.843 15.476 1.00 0.00 C ATOM 160 O ALA A 10 -1.070 6.906 16.466 1.00 0.00 O ATOM 161 CB ALA A 10 -3.317 8.821 15.576 1.00 0.00 C ATOM 0 H ALA A 10 -3.694 8.175 13.237 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.326 8.764 14.688 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.962 9.005 16.590 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.579 9.769 15.105 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.196 8.178 15.611 1.00 0.00 H new ATOM 167 N CYS A 11 -2.201 5.719 14.955 1.00 0.00 N ATOM 168 CA CYS A 11 -1.832 4.405 15.570 1.00 0.00 C ATOM 169 C CYS A 11 -0.869 3.660 14.644 1.00 0.00 C ATOM 170 O CYS A 11 0.095 3.071 15.090 1.00 0.00 O ATOM 171 CB CYS A 11 -3.090 3.571 15.776 1.00 0.00 C ATOM 172 SG CYS A 11 -2.858 2.157 16.881 1.00 0.00 S ATOM 0 H CYS A 11 -2.792 5.654 14.126 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.349 4.576 16.532 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.876 4.210 16.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.438 3.210 14.808 1.00 0.00 H new ATOM 177 N ARG A 12 -1.177 3.718 13.374 1.00 0.00 N ATOM 178 CA ARG A 12 -0.341 3.047 12.327 1.00 0.00 C ATOM 179 C ARG A 12 1.109 3.544 12.392 1.00 0.00 C ATOM 180 O ARG A 12 2.024 2.809 12.078 1.00 0.00 O ATOM 181 CB ARG A 12 -0.982 3.345 10.943 1.00 0.00 C ATOM 182 CG ARG A 12 -0.179 2.732 9.758 1.00 0.00 C ATOM 183 CD ARG A 12 0.903 3.701 9.218 1.00 0.00 C ATOM 184 NE ARG A 12 0.223 4.911 8.647 1.00 0.00 N ATOM 185 CZ ARG A 12 0.228 6.081 9.240 1.00 0.00 C ATOM 186 NH1 ARG A 12 0.837 6.264 10.381 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.396 7.064 8.650 1.00 0.00 N ATOM 0 H ARG A 12 -1.991 4.213 13.009 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.313 1.970 12.494 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.999 2.953 10.927 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.054 4.424 10.807 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.295 1.806 10.084 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.866 2.472 8.952 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.583 3.992 10.019 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.503 3.209 8.453 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.266 4.819 7.756 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.323 5.488 10.830 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.827 7.183 10.823 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.866 6.908 7.758 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.414 7.988 9.081 1.00 0.00 H new ATOM 201 N ARG A 13 1.269 4.777 12.802 1.00 0.00 N ATOM 202 CA ARG A 13 2.635 5.382 12.912 1.00 0.00 C ATOM 203 C ARG A 13 3.505 4.557 13.875 1.00 0.00 C ATOM 204 O ARG A 13 4.662 4.304 13.603 1.00 0.00 O ATOM 205 CB ARG A 13 2.487 6.844 13.411 1.00 0.00 C ATOM 206 CG ARG A 13 1.674 6.910 14.729 1.00 0.00 C ATOM 207 CD ARG A 13 1.538 8.375 15.190 1.00 0.00 C ATOM 208 NE ARG A 13 2.894 8.901 15.544 1.00 0.00 N ATOM 209 CZ ARG A 13 3.505 8.546 16.649 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.944 7.712 17.485 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.684 9.051 16.884 1.00 0.00 N ATOM 0 H ARG A 13 0.505 5.398 13.068 1.00 0.00 H new ATOM 0 HA ARG A 13 3.126 5.380 11.939 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.474 7.279 13.568 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.993 7.443 12.646 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.686 6.474 14.579 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.169 6.321 15.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.094 8.979 14.399 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.873 8.439 16.051 1.00 0.00 H new ATOM 0 HE ARG A 13 3.355 9.553 14.909 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.021 7.329 17.281 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.430 7.444 18.341 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.103 9.700 16.218 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.188 8.797 17.734 1.00 0.00 H new ATOM 225 N ASN A 14 2.902 4.169 14.971 1.00 0.00 N ATOM 226 CA ASN A 14 3.610 3.358 16.009 1.00 0.00 C ATOM 227 C ASN A 14 3.354 1.857 15.775 1.00 0.00 C ATOM 228 O ASN A 14 3.971 1.023 16.409 1.00 0.00 O ATOM 229 CB ASN A 14 3.104 3.808 17.405 1.00 0.00 C ATOM 230 CG ASN A 14 1.573 3.829 17.461 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.949 4.833 17.180 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.933 2.749 17.814 1.00 0.00 N ATOM 0 H ASN A 14 1.930 4.384 15.194 1.00 0.00 H new ATOM 0 HA ASN A 14 4.687 3.516 15.949 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.489 3.133 18.169 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.492 4.801 17.632 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.086 2.750 17.853 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.452 1.903 18.051 1.00 0.00 H new ATOM 239 N HIS A 15 2.449 1.575 14.868 1.00 0.00 N ATOM 240 CA HIS A 15 2.074 0.170 14.503 1.00 0.00 C ATOM 241 C HIS A 15 2.400 -0.015 13.012 1.00 0.00 C ATOM 242 O HIS A 15 1.669 -0.642 12.266 1.00 0.00 O ATOM 243 CB HIS A 15 0.557 -0.045 14.763 1.00 0.00 C ATOM 244 CG HIS A 15 0.250 -0.100 16.266 1.00 0.00 C ATOM 245 ND1 HIS A 15 -0.939 -0.050 16.768 1.00 0.00 N ATOM 246 CD2 HIS A 15 1.075 -0.213 17.373 1.00 0.00 C ATOM 247 CE1 HIS A 15 -0.877 -0.122 18.059 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.358 -0.224 18.479 1.00 0.00 N ATOM 0 H HIS A 15 1.937 2.287 14.347 1.00 0.00 H new ATOM 0 HA HIS A 15 2.624 -0.556 15.101 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.011 0.764 14.303 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.233 -0.972 14.289 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.152 -0.282 17.335 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.739 -0.101 18.710 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.690 -0.296 19.441 1.00 0.00 H new ATOM 256 N LYS A 16 3.515 0.558 12.632 1.00 0.00 N ATOM 257 CA LYS A 16 3.999 0.490 11.227 1.00 0.00 C ATOM 258 C LYS A 16 4.183 -0.978 10.815 1.00 0.00 C ATOM 259 O LYS A 16 3.405 -1.510 10.047 1.00 0.00 O ATOM 260 CB LYS A 16 5.327 1.280 11.158 1.00 0.00 C ATOM 261 CG LYS A 16 5.862 1.311 9.708 1.00 0.00 C ATOM 262 CD LYS A 16 7.231 2.039 9.640 1.00 0.00 C ATOM 263 CE LYS A 16 7.122 3.508 10.107 1.00 0.00 C ATOM 264 NZ LYS A 16 6.106 4.239 9.296 1.00 0.00 N ATOM 0 H LYS A 16 4.124 1.084 13.259 1.00 0.00 H new ATOM 0 HA LYS A 16 3.282 0.929 10.533 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.171 2.297 11.516 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.065 0.820 11.815 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.968 0.293 9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.144 1.816 9.062 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.954 1.512 10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.608 2.009 8.618 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.847 3.541 11.161 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.091 3.998 10.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.197 5.261 9.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.259 4.040 8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.153 3.926 9.570 1.00 0.00 H new ATOM 278 N LYS A 17 5.214 -1.579 11.350 1.00 0.00 N ATOM 279 CA LYS A 17 5.517 -3.009 11.046 1.00 0.00 C ATOM 280 C LYS A 17 4.489 -3.960 11.660 1.00 0.00 C ATOM 281 O LYS A 17 4.452 -5.129 11.328 1.00 0.00 O ATOM 282 CB LYS A 17 6.943 -3.357 11.574 1.00 0.00 C ATOM 283 CG LYS A 17 7.118 -3.237 13.128 1.00 0.00 C ATOM 284 CD LYS A 17 7.162 -1.760 13.620 1.00 0.00 C ATOM 285 CE LYS A 17 5.833 -1.345 14.294 1.00 0.00 C ATOM 286 NZ LYS A 17 5.850 0.116 14.580 1.00 0.00 N ATOM 0 H LYS A 17 5.868 -1.133 11.994 1.00 0.00 H new ATOM 0 HA LYS A 17 5.472 -3.138 9.965 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.188 -4.376 11.273 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.665 -2.699 11.090 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.296 -3.755 13.622 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.037 -3.741 13.425 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.983 -1.635 14.326 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.364 -1.101 12.776 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.993 -1.588 13.644 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.693 -1.905 15.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.056 0.356 15.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.746 0.369 15.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.759 0.645 13.689 1.00 0.00 H new ATOM 300 N PHE A 18 3.683 -3.422 12.539 1.00 0.00 N ATOM 301 CA PHE A 18 2.623 -4.227 13.216 1.00 0.00 C ATOM 302 C PHE A 18 1.634 -4.656 12.135 1.00 0.00 C ATOM 303 O PHE A 18 1.041 -5.718 12.183 1.00 0.00 O ATOM 304 CB PHE A 18 1.911 -3.357 14.226 1.00 0.00 C ATOM 305 CG PHE A 18 0.846 -4.177 14.972 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.190 -4.985 16.040 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.477 -4.118 14.571 1.00 0.00 C ATOM 308 CE1 PHE A 18 0.224 -5.724 16.693 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.440 -4.855 15.223 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.090 -5.659 16.285 1.00 0.00 C ATOM 0 H PHE A 18 3.716 -2.442 12.821 1.00 0.00 H new ATOM 0 HA PHE A 18 3.047 -5.091 13.727 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.630 -2.948 14.936 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.443 -2.511 13.723 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.219 -5.038 16.365 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.757 -3.488 13.739 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.499 -6.354 17.526 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.470 -4.803 14.902 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.845 -6.238 16.797 1.00 0.00 H new ATOM 320 N CYS A 19 1.516 -3.763 11.189 1.00 0.00 N ATOM 321 CA CYS A 19 0.598 -3.979 10.033 1.00 0.00 C ATOM 322 C CYS A 19 1.202 -5.021 9.080 1.00 0.00 C ATOM 323 O CYS A 19 2.401 -5.208 9.013 1.00 0.00 O ATOM 324 CB CYS A 19 0.397 -2.656 9.286 1.00 0.00 C ATOM 325 SG CYS A 19 -0.932 -2.652 8.058 1.00 0.00 S ATOM 0 H CYS A 19 2.025 -2.879 11.168 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.363 -4.340 10.398 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.196 -1.873 10.017 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.330 -2.395 8.787 1.00 0.00 H new