USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD NoAdj-H: A 20 DSG H : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.334 (180deg=0.09) USER MOD Single : A 2 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.92) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0551 USER MOD Single : A 8 SER OG : rot -85:sc= 0.671 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0969 (180deg=-0.411) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -130:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.960 8.373 3.726 1.00 0.00 N ATOM 2 CA CYS A 1 -4.032 7.331 3.344 1.00 0.00 C ATOM 3 C CYS A 1 -4.815 6.134 2.819 1.00 0.00 C ATOM 4 O CYS A 1 -5.604 5.531 3.558 1.00 0.00 O ATOM 5 CB CYS A 1 -3.172 6.931 4.553 1.00 0.00 C ATOM 6 SG CYS A 1 -2.322 8.344 5.356 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.540 8.953 4.480 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.167 8.973 2.902 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.842 7.943 4.071 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.369 7.693 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.804 6.434 5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.425 6.205 4.232 1.00 0.00 H new ATOM 13 N GLN A 2 -4.652 5.830 1.536 1.00 0.00 N ATOM 14 CA GLN A 2 -5.325 4.693 0.896 1.00 0.00 C ATOM 15 C GLN A 2 -4.940 3.381 1.552 1.00 0.00 C ATOM 16 O GLN A 2 -3.784 3.176 1.878 1.00 0.00 O ATOM 17 CB GLN A 2 -4.980 4.632 -0.597 1.00 0.00 C ATOM 18 CG GLN A 2 -5.646 5.697 -1.448 1.00 0.00 C ATOM 19 CD GLN A 2 -7.153 5.554 -1.454 1.00 0.00 C ATOM 20 OE1 GLN A 2 -7.682 4.451 -1.304 1.00 0.00 O ATOM 21 NE2 GLN A 2 -7.847 6.632 -1.656 1.00 0.00 N ATOM 0 H GLN A 2 -4.051 6.361 0.906 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.398 4.842 1.016 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.899 4.720 -0.710 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.262 3.651 -0.981 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.376 6.684 -1.071 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.271 5.632 -2.469 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.374 7.528 -1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.865 6.583 -1.695 1.00 0.00 H new ATOM 30 N THR A 3 -5.901 2.524 1.780 1.00 0.00 N ATOM 31 CA THR A 3 -5.625 1.231 2.354 1.00 0.00 C ATOM 32 C THR A 3 -5.707 0.147 1.282 1.00 0.00 C ATOM 33 O THR A 3 -6.744 -0.053 0.649 1.00 0.00 O ATOM 34 CB THR A 3 -6.579 0.922 3.524 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.475 1.985 4.484 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.213 -0.399 4.203 1.00 0.00 C ATOM 0 H THR A 3 -6.885 2.698 1.577 1.00 0.00 H new ATOM 0 HA THR A 3 -4.611 1.247 2.754 1.00 0.00 H new ATOM 0 HB THR A 3 -7.595 0.838 3.139 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.077 1.806 5.236 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.904 -0.590 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.278 -1.211 3.478 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.196 -0.339 4.591 1.00 0.00 H new ATOM 44 N TRP A 4 -4.615 -0.509 1.065 1.00 0.00 N ATOM 45 CA TRP A 4 -4.524 -1.539 0.081 1.00 0.00 C ATOM 46 C TRP A 4 -4.645 -2.863 0.768 1.00 0.00 C ATOM 47 O TRP A 4 -3.751 -3.284 1.528 1.00 0.00 O ATOM 48 CB TRP A 4 -3.206 -1.432 -0.664 1.00 0.00 C ATOM 49 CG TRP A 4 -2.989 -0.075 -1.223 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.257 0.920 -0.665 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.538 0.456 -2.429 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.314 2.036 -1.449 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.084 1.779 -2.538 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.360 -0.061 -3.430 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.424 2.596 -3.598 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.700 0.754 -4.493 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.231 2.072 -4.569 1.00 0.00 C ATOM 0 H TRP A 4 -3.747 -0.343 1.574 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.327 -1.436 -0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.387 -1.681 0.011 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.186 -2.164 -1.472 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.710 0.841 0.263 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.851 2.923 -1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.723 -1.077 -3.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.065 3.613 -3.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.336 0.369 -5.276 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.513 2.686 -5.411 1.00 0.00 H new ATOM 68 N ARG A 5 -5.737 -3.508 0.548 1.00 0.00 N ATOM 69 CA ARG A 5 -6.012 -4.731 1.218 1.00 0.00 C ATOM 70 C ARG A 5 -5.670 -5.911 0.339 1.00 0.00 C ATOM 71 O ARG A 5 -6.213 -6.064 -0.751 1.00 0.00 O ATOM 72 CB ARG A 5 -7.462 -4.768 1.687 1.00 0.00 C ATOM 73 CG ARG A 5 -7.808 -3.625 2.639 1.00 0.00 C ATOM 74 CD ARG A 5 -9.230 -3.717 3.133 1.00 0.00 C ATOM 75 NE ARG A 5 -9.471 -4.946 3.900 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.531 -5.742 3.743 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.454 -5.448 2.835 1.00 0.00 N ATOM 78 NH2 ARG A 5 -10.666 -6.826 4.493 1.00 0.00 N ATOM 0 H ARG A 5 -6.464 -3.204 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.381 -4.796 2.104 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.120 -4.724 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.654 -5.719 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.126 -3.642 3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.661 -2.672 2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.453 -2.851 3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.911 -3.681 2.283 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.780 -5.210 4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.353 -4.614 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.264 -6.057 2.715 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.959 -7.054 5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.477 -7.433 4.371 1.00 0.00 H new HETATM 92 N DAR A 6 -4.723 -6.699 0.793 1.00 0.00 N HETATM 93 CA DAR A 6 -4.309 -7.895 0.088 1.00 0.00 C HETATM 94 CB DAR A 6 -3.739 -8.912 1.072 1.00 0.00 C HETATM 95 CG DAR A 6 -4.734 -9.390 2.115 1.00 0.00 C HETATM 96 CD DAR A 6 -4.083 -10.310 3.128 1.00 0.00 C HETATM 97 NE DAR A 6 -5.053 -10.813 4.108 1.00 0.00 N HETATM 98 CZ DAR A 6 -4.780 -11.111 5.387 1.00 0.00 C HETATM 99 NH1 DAR A 6 -5.720 -11.646 6.148 1.00 0.00 N HETATM 100 NH2 DAR A 6 -3.580 -10.859 5.906 1.00 0.00 N HETATM 101 C DAR A 6 -3.288 -7.562 -0.987 1.00 0.00 C HETATM 102 O DAR A 6 -3.511 -7.816 -2.178 1.00 0.00 O HETATM 0 HH22 DAR A 6 -3.387 -11.091 6.880 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -2.854 -10.434 5.329 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -5.519 -11.875 7.121 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -6.646 -11.830 5.761 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -5.165 -8.530 2.628 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -5.555 -9.912 1.623 1.00 0.00 H new HETATM 0 HE DAR A 6 -6.013 -10.947 3.791 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -3.619 -11.150 2.611 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -3.287 -9.775 3.646 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -3.371 -9.774 0.515 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -2.881 -8.470 1.579 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.182 -8.329 -0.399 1.00 0.00 H new HETATM 0 H DAR A 6 -4.610 -6.638 1.805 1.00 0.00 H new ATOM 116 N VAL A 7 -2.183 -6.977 -0.574 1.00 0.00 N ATOM 117 CA VAL A 7 -1.119 -6.608 -1.486 1.00 0.00 C ATOM 118 C VAL A 7 0.212 -7.103 -0.952 1.00 0.00 C ATOM 119 O VAL A 7 0.448 -7.056 0.260 1.00 0.00 O ATOM 120 CB VAL A 7 -1.058 -5.068 -1.752 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.303 -4.605 -2.479 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.884 -4.276 -0.460 1.00 0.00 C ATOM 0 H VAL A 7 -1.997 -6.744 0.401 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.334 -7.084 -2.443 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.186 -4.882 -2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.243 -3.531 -2.656 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.382 -5.126 -3.433 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.181 -4.824 -1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.846 -3.211 -0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.725 -4.475 0.205 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.043 -4.575 0.028 1.00 0.00 H new ATOM 132 N SER A 8 1.054 -7.582 -1.829 1.00 0.00 N ATOM 133 CA SER A 8 2.350 -8.104 -1.449 1.00 0.00 C ATOM 134 C SER A 8 3.305 -6.952 -1.046 1.00 0.00 C ATOM 135 O SER A 8 3.025 -5.783 -1.368 1.00 0.00 O ATOM 136 CB SER A 8 2.915 -8.961 -2.602 1.00 0.00 C ATOM 137 OG SER A 8 2.934 -8.238 -3.824 1.00 0.00 O ATOM 0 H SER A 8 0.865 -7.623 -2.830 1.00 0.00 H new ATOM 0 HA SER A 8 2.248 -8.745 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.925 -9.286 -2.354 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.310 -9.860 -2.719 1.00 0.00 H new ATOM 0 HG SER A 8 2.062 -8.316 -4.264 1.00 0.00 H new ATOM 143 N PRO A 9 4.407 -7.255 -0.299 1.00 0.00 N ATOM 144 CA PRO A 9 5.400 -6.256 0.138 1.00 0.00 C ATOM 145 C PRO A 9 5.829 -5.279 -0.957 1.00 0.00 C ATOM 146 O PRO A 9 5.858 -4.070 -0.725 1.00 0.00 O ATOM 147 CB PRO A 9 6.577 -7.111 0.585 1.00 0.00 C ATOM 148 CG PRO A 9 5.941 -8.341 1.112 1.00 0.00 C ATOM 149 CD PRO A 9 4.746 -8.599 0.235 1.00 0.00 C ATOM 0 HA PRO A 9 4.990 -5.609 0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.249 -7.332 -0.245 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.169 -6.608 1.349 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.634 -9.182 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.641 -8.210 2.152 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.980 -9.301 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.918 -9.026 0.801 1.00 0.00 H new ATOM 157 N GLU A 10 6.121 -5.785 -2.157 1.00 0.00 N ATOM 158 CA GLU A 10 6.541 -4.904 -3.240 1.00 0.00 C ATOM 159 C GLU A 10 5.422 -4.029 -3.724 1.00 0.00 C ATOM 160 O GLU A 10 5.654 -2.873 -4.053 1.00 0.00 O ATOM 161 CB GLU A 10 7.169 -5.631 -4.402 1.00 0.00 C ATOM 162 CG GLU A 10 8.447 -6.326 -4.054 1.00 0.00 C ATOM 163 CD GLU A 10 9.216 -6.698 -5.267 1.00 0.00 C ATOM 164 OE1 GLU A 10 10.171 -5.966 -5.606 1.00 0.00 O ATOM 165 OE2 GLU A 10 8.886 -7.698 -5.919 1.00 0.00 O ATOM 0 H GLU A 10 6.075 -6.775 -2.397 1.00 0.00 H new ATOM 0 HA GLU A 10 7.314 -4.273 -2.801 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.460 -6.364 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.359 -4.919 -5.205 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.054 -5.677 -3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.228 -7.222 -3.473 1.00 0.00 H new ATOM 172 N GLU A 11 4.209 -4.569 -3.754 1.00 0.00 N ATOM 173 CA GLU A 11 3.050 -3.784 -4.142 1.00 0.00 C ATOM 174 C GLU A 11 2.879 -2.660 -3.163 1.00 0.00 C ATOM 175 O GLU A 11 2.788 -1.507 -3.548 1.00 0.00 O ATOM 176 CB GLU A 11 1.780 -4.621 -4.167 1.00 0.00 C ATOM 177 CG GLU A 11 1.739 -5.681 -5.232 1.00 0.00 C ATOM 178 CD GLU A 11 0.479 -6.486 -5.165 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.484 -7.576 -4.545 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.532 -6.066 -5.716 1.00 0.00 O ATOM 0 H GLU A 11 4.006 -5.540 -3.516 1.00 0.00 H new ATOM 0 HA GLU A 11 3.218 -3.403 -5.149 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.659 -5.099 -3.195 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.927 -3.956 -4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.820 -5.214 -6.213 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.599 -6.342 -5.121 1.00 0.00 H new ATOM 187 N CYS A 12 2.888 -3.011 -1.890 1.00 0.00 N ATOM 188 CA CYS A 12 2.749 -2.049 -0.816 1.00 0.00 C ATOM 189 C CYS A 12 3.833 -0.979 -0.913 1.00 0.00 C ATOM 190 O CYS A 12 3.536 0.216 -0.870 1.00 0.00 O ATOM 191 CB CYS A 12 2.813 -2.749 0.539 1.00 0.00 C ATOM 192 SG CYS A 12 2.640 -1.628 1.960 1.00 0.00 S ATOM 0 H CYS A 12 2.992 -3.975 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 12 1.777 -1.566 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.026 -3.501 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.763 -3.277 0.619 1.00 0.00 H new ATOM 197 N ARG A 13 5.073 -1.417 -1.118 1.00 0.00 N ATOM 198 CA ARG A 13 6.208 -0.520 -1.239 1.00 0.00 C ATOM 199 C ARG A 13 6.015 0.427 -2.414 1.00 0.00 C ATOM 200 O ARG A 13 6.239 1.626 -2.295 1.00 0.00 O ATOM 201 CB ARG A 13 7.498 -1.313 -1.439 1.00 0.00 C ATOM 202 CG ARG A 13 8.759 -0.461 -1.433 1.00 0.00 C ATOM 203 CD ARG A 13 9.980 -1.286 -1.790 1.00 0.00 C ATOM 204 NE ARG A 13 9.933 -1.765 -3.184 1.00 0.00 N ATOM 205 CZ ARG A 13 10.212 -3.014 -3.586 1.00 0.00 C ATOM 206 NH1 ARG A 13 10.597 -3.940 -2.702 1.00 0.00 N ATOM 207 NH2 ARG A 13 10.124 -3.330 -4.873 1.00 0.00 N ATOM 0 H ARG A 13 5.314 -2.404 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 13 6.280 0.058 -0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.576 -2.064 -0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.439 -1.849 -2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.650 0.359 -2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.894 -0.014 -0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.879 -0.687 -1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.051 -2.139 -1.115 1.00 0.00 H new ATOM 0 HE ARG A 13 9.666 -1.091 -3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.680 -3.699 -1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.807 -4.888 -3.015 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.845 -2.624 -5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.336 -4.279 -5.181 1.00 0.00 H new ATOM 221 N LYS A 14 5.561 -0.108 -3.529 1.00 0.00 N ATOM 222 CA LYS A 14 5.381 0.683 -4.720 1.00 0.00 C ATOM 223 C LYS A 14 4.172 1.629 -4.592 1.00 0.00 C ATOM 224 O LYS A 14 4.170 2.732 -5.147 1.00 0.00 O ATOM 225 CB LYS A 14 5.301 -0.206 -5.959 1.00 0.00 C ATOM 226 CG LYS A 14 5.288 0.568 -7.253 1.00 0.00 C ATOM 227 CD LYS A 14 5.373 -0.340 -8.458 1.00 0.00 C ATOM 228 CE LYS A 14 5.473 0.476 -9.731 1.00 0.00 C ATOM 229 NZ LYS A 14 6.634 1.402 -9.700 1.00 0.00 N ATOM 0 H LYS A 14 5.310 -1.091 -3.631 1.00 0.00 H new ATOM 0 HA LYS A 14 6.258 1.319 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.150 -0.889 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.400 -0.817 -5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.376 1.162 -7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.125 1.266 -7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.241 -0.993 -8.368 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.494 -0.983 -8.499 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.564 -0.194 -10.586 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.555 1.047 -9.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.845 1.726 -10.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.408 2.222 -9.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.462 0.907 -9.312 1.00 0.00 H new ATOM 243 N TYR A 15 3.158 1.217 -3.844 1.00 0.00 N ATOM 244 CA TYR A 15 2.041 2.108 -3.561 1.00 0.00 C ATOM 245 C TYR A 15 2.510 3.253 -2.670 1.00 0.00 C ATOM 246 O TYR A 15 2.049 4.379 -2.805 1.00 0.00 O ATOM 247 CB TYR A 15 0.836 1.394 -2.925 1.00 0.00 C ATOM 248 CG TYR A 15 0.089 0.430 -3.836 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.455 0.853 -5.043 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.107 -0.887 -3.465 1.00 0.00 C ATOM 251 CE1 TYR A 15 -1.166 -0.017 -5.850 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.807 -1.763 -4.268 1.00 0.00 C ATOM 253 CZ TYR A 15 -1.335 -1.326 -5.456 1.00 0.00 C ATOM 254 OH TYR A 15 -2.043 -2.199 -6.251 1.00 0.00 O ATOM 0 H TYR A 15 3.085 0.288 -3.428 1.00 0.00 H new ATOM 0 HA TYR A 15 1.694 2.495 -4.519 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.182 0.845 -2.050 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.134 2.149 -2.571 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.320 1.878 -5.356 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.297 -1.237 -2.527 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.586 0.328 -6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.939 -2.790 -3.962 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.067 -3.082 -5.827 1.00 0.00 H new ATOM 264 N LYS A 16 3.445 2.962 -1.774 1.00 0.00 N ATOM 265 CA LYS A 16 4.055 3.993 -0.934 1.00 0.00 C ATOM 266 C LYS A 16 4.903 4.904 -1.793 1.00 0.00 C ATOM 267 O LYS A 16 4.901 6.102 -1.623 1.00 0.00 O ATOM 268 CB LYS A 16 4.930 3.382 0.155 1.00 0.00 C ATOM 269 CG LYS A 16 4.196 2.522 1.149 1.00 0.00 C ATOM 270 CD LYS A 16 5.158 1.918 2.140 1.00 0.00 C ATOM 271 CE LYS A 16 4.438 1.052 3.142 1.00 0.00 C ATOM 272 NZ LYS A 16 5.370 0.433 4.093 1.00 0.00 N ATOM 0 H LYS A 16 3.800 2.020 -1.608 1.00 0.00 H new ATOM 0 HA LYS A 16 3.253 4.555 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.708 2.782 -0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.431 4.187 0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.451 3.119 1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.659 1.730 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.903 1.324 1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.694 2.712 2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.709 1.653 3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.882 0.274 2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.839 -0.155 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.050 -0.161 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.882 1.176 4.611 1.00 0.00 H new ATOM 286 N GLU A 17 5.641 4.306 -2.701 1.00 0.00 N ATOM 287 CA GLU A 17 6.476 5.012 -3.671 1.00 0.00 C ATOM 288 C GLU A 17 5.632 6.020 -4.462 1.00 0.00 C ATOM 289 O GLU A 17 6.054 7.162 -4.712 1.00 0.00 O ATOM 290 CB GLU A 17 7.107 3.973 -4.614 1.00 0.00 C ATOM 291 CG GLU A 17 7.928 4.525 -5.762 1.00 0.00 C ATOM 292 CD GLU A 17 8.537 3.426 -6.596 1.00 0.00 C ATOM 293 OE1 GLU A 17 7.893 2.942 -7.552 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.684 3.019 -6.318 1.00 0.00 O ATOM 0 H GLU A 17 5.684 3.291 -2.795 1.00 0.00 H new ATOM 0 HA GLU A 17 7.262 5.566 -3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.744 3.315 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.309 3.357 -5.028 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.296 5.151 -6.392 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.719 5.163 -5.369 1.00 0.00 H new ATOM 301 N GLU A 18 4.453 5.596 -4.825 1.00 0.00 N ATOM 302 CA GLU A 18 3.548 6.404 -5.582 1.00 0.00 C ATOM 303 C GLU A 18 2.775 7.416 -4.711 1.00 0.00 C ATOM 304 O GLU A 18 2.836 8.614 -4.956 1.00 0.00 O ATOM 305 CB GLU A 18 2.582 5.494 -6.356 1.00 0.00 C ATOM 306 CG GLU A 18 1.574 6.219 -7.236 1.00 0.00 C ATOM 307 CD GLU A 18 2.221 7.127 -8.241 1.00 0.00 C ATOM 308 OE1 GLU A 18 1.996 8.350 -8.190 1.00 0.00 O ATOM 309 OE2 GLU A 18 2.984 6.644 -9.090 1.00 0.00 O ATOM 0 H GLU A 18 4.093 4.669 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 18 4.137 6.998 -6.281 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.166 4.819 -6.981 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.038 4.876 -5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.962 5.484 -7.759 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.903 6.803 -6.606 1.00 0.00 H new ATOM 316 N TYR A 19 2.087 6.949 -3.693 1.00 0.00 N ATOM 317 CA TYR A 19 1.142 7.809 -2.977 1.00 0.00 C ATOM 318 C TYR A 19 1.628 8.350 -1.634 1.00 0.00 C ATOM 319 O TYR A 19 0.930 9.156 -1.021 1.00 0.00 O ATOM 320 CB TYR A 19 -0.190 7.094 -2.789 1.00 0.00 C ATOM 321 CG TYR A 19 -0.833 6.645 -4.076 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.868 5.303 -4.427 1.00 0.00 C ATOM 323 CD2 TYR A 19 -1.390 7.564 -4.947 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.439 4.895 -5.610 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.966 7.165 -6.129 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.989 5.834 -6.457 1.00 0.00 C ATOM 327 OH TYR A 19 -2.550 5.447 -7.639 1.00 0.00 O ATOM 0 H TYR A 19 2.154 5.995 -3.338 1.00 0.00 H new ATOM 0 HA TYR A 19 1.031 8.684 -3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.037 6.225 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.876 7.759 -2.265 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.440 4.568 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.372 8.614 -4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.456 3.848 -5.873 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.398 7.896 -6.796 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.891 6.234 -8.113 1.00 0.00 H new HETATM 337 N DSG A 20 2.771 7.925 -1.155 1.00 0.00 N HETATM 338 CA DSG A 20 3.252 8.441 0.131 1.00 0.00 C HETATM 339 C DSG A 20 2.686 7.640 1.281 1.00 0.00 C HETATM 340 O DSG A 20 3.169 6.540 1.596 1.00 0.00 O HETATM 341 CB DSG A 20 4.787 8.491 0.226 1.00 0.00 C HETATM 342 CG DSG A 20 5.417 9.393 -0.809 1.00 0.00 C HETATM 343 OD1 DSG A 20 4.818 10.372 -1.243 1.00 0.00 O HETATM 344 ND2 DSG A 20 6.627 9.100 -1.198 1.00 0.00 N HETATM 0 HD22 DSG A 20 7.093 9.680 -1.895 1.00 0.00 H new HETATM 0 HD21 DSG A 20 7.107 8.290 -0.805 1.00 0.00 H new HETATM 0 HB3 DSG A 20 5.072 8.835 1.220 1.00 0.00 H new HETATM 0 HB2 DSG A 20 5.185 7.483 0.111 1.00 0.00 H new HETATM 0 HA DSG A 20 2.895 9.469 0.197 1.00 0.00 H new ATOM 351 N CYS A 21 1.649 8.160 1.881 1.00 0.00 N ATOM 352 CA CYS A 21 1.017 7.519 3.006 1.00 0.00 C ATOM 353 C CYS A 21 -0.070 6.583 2.539 1.00 0.00 C ATOM 354 O CYS A 21 -1.134 7.020 2.076 1.00 0.00 O ATOM 355 CB CYS A 21 0.421 8.545 3.982 1.00 0.00 C ATOM 356 SG CYS A 21 -0.364 7.792 5.465 1.00 0.00 S ATOM 0 H CYS A 21 1.217 9.041 1.604 1.00 0.00 H new ATOM 0 HA CYS A 21 1.787 6.953 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.209 9.225 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.321 9.145 3.455 1.00 0.00 H new ATOM 361 N VAL A 22 0.193 5.305 2.621 1.00 0.00 N ATOM 362 CA VAL A 22 -0.785 4.300 2.300 1.00 0.00 C ATOM 363 C VAL A 22 -0.702 3.188 3.327 1.00 0.00 C ATOM 364 O VAL A 22 0.366 2.937 3.892 1.00 0.00 O ATOM 365 CB VAL A 22 -0.668 3.731 0.841 1.00 0.00 C ATOM 366 CG1 VAL A 22 -0.892 4.813 -0.199 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.655 3.040 0.592 1.00 0.00 C ATOM 0 H VAL A 22 1.096 4.931 2.914 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.763 4.780 2.334 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.456 2.984 0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.803 4.383 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.888 5.237 -0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.145 5.597 -0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.683 2.666 -0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.469 3.749 0.741 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.767 2.207 1.286 1.00 0.00 H new ATOM 377 N ARG A 23 -1.804 2.564 3.586 1.00 0.00 N ATOM 378 CA ARG A 23 -1.898 1.522 4.575 1.00 0.00 C ATOM 379 C ARG A 23 -2.045 0.213 3.834 1.00 0.00 C ATOM 380 O ARG A 23 -2.755 0.157 2.849 1.00 0.00 O ATOM 381 CB ARG A 23 -3.127 1.779 5.456 1.00 0.00 C ATOM 382 CG ARG A 23 -3.256 0.854 6.650 1.00 0.00 C ATOM 383 CD ARG A 23 -4.511 1.156 7.451 1.00 0.00 C ATOM 384 NE ARG A 23 -4.588 0.364 8.687 1.00 0.00 N ATOM 385 CZ ARG A 23 -5.611 0.399 9.563 1.00 0.00 C ATOM 386 NH1 ARG A 23 -6.741 1.036 9.261 1.00 0.00 N ATOM 387 NH2 ARG A 23 -5.516 -0.242 10.710 1.00 0.00 N ATOM 0 H ARG A 23 -2.685 2.762 3.111 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.015 1.495 5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.092 2.808 5.813 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.023 1.685 4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.280 -0.181 6.309 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.380 0.959 7.290 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.534 2.217 7.700 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.389 0.954 6.837 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.808 -0.259 8.897 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.838 1.503 8.359 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.510 1.057 9.931 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.669 -0.764 10.934 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.290 -0.216 11.374 1.00 0.00 H new ATOM 401 N CYS A 24 -1.380 -0.810 4.266 1.00 0.00 N ATOM 402 CA CYS A 24 -1.439 -2.072 3.570 1.00 0.00 C ATOM 403 C CYS A 24 -1.876 -3.174 4.508 1.00 0.00 C ATOM 404 O CYS A 24 -1.459 -3.212 5.662 1.00 0.00 O ATOM 405 CB CYS A 24 -0.067 -2.419 3.003 1.00 0.00 C ATOM 406 SG CYS A 24 0.676 -1.135 1.947 1.00 0.00 S ATOM 0 H CYS A 24 -0.788 -0.805 5.096 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.162 -1.981 2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.611 -2.624 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.151 -3.339 2.425 1.00 0.00 H new ATOM 411 N THR A 25 -2.724 -4.040 4.038 1.00 0.00 N ATOM 412 CA THR A 25 -3.113 -5.183 4.806 1.00 0.00 C ATOM 413 C THR A 25 -2.136 -6.319 4.521 1.00 0.00 C ATOM 414 O THR A 25 -2.093 -6.868 3.394 1.00 0.00 O ATOM 415 CB THR A 25 -4.540 -5.607 4.463 1.00 0.00 C ATOM 416 OG1 THR A 25 -5.390 -4.462 4.577 1.00 0.00 O ATOM 417 CG2 THR A 25 -5.025 -6.688 5.419 1.00 0.00 C ATOM 0 H THR A 25 -3.162 -3.975 3.119 1.00 0.00 H new ATOM 0 HA THR A 25 -3.089 -4.933 5.867 1.00 0.00 H new ATOM 0 HB THR A 25 -4.563 -6.007 3.449 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.170 -4.687 5.126 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.043 -6.975 5.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.372 -7.558 5.346 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.007 -6.306 6.440 1.00 0.00 H new ATOM 425 N GLU A 26 -1.331 -6.613 5.500 1.00 0.00 N ATOM 426 CA GLU A 26 -0.334 -7.624 5.393 1.00 0.00 C ATOM 427 C GLU A 26 -0.929 -8.965 5.810 1.00 0.00 C ATOM 428 O GLU A 26 -1.029 -9.230 7.018 1.00 0.00 O ATOM 429 CB GLU A 26 0.859 -7.259 6.270 1.00 0.00 C ATOM 430 CG GLU A 26 2.055 -8.164 6.102 1.00 0.00 C ATOM 431 CD GLU A 26 3.175 -7.798 7.023 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.390 -8.510 8.027 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.859 -6.794 6.773 1.00 0.00 O ATOM 434 OXT GLU A 26 -1.312 -9.766 4.927 1.00 0.00 O ATOM 0 H GLU A 26 -1.354 -6.147 6.407 1.00 0.00 H new ATOM 0 HA GLU A 26 0.010 -7.702 4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.159 -6.235 6.047 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.547 -7.279 7.314 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.757 -9.196 6.288 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.404 -8.114 5.071 1.00 0.00 H new TER 441 GLU A 26