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+ -170:sc= 0.492 (180deg=0.392) USER MOD Single : A 2 GLN : amide:sc= 0.141 K(o=0.14,f=-2.7!) USER MOD Single : A 3 THR OG1 : rot 170:sc= 0 USER MOD Single : A 8 SER OG : rot -80:sc= 0.572 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= -0.0163 (180deg=-0.119) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.139 8.070 3.974 1.00 0.00 N ATOM 2 CA CYS A 1 -4.293 7.113 3.274 1.00 0.00 C ATOM 3 C CYS A 1 -5.118 5.964 2.703 1.00 0.00 C ATOM 4 O CYS A 1 -5.900 5.348 3.427 1.00 0.00 O ATOM 5 CB CYS A 1 -3.234 6.554 4.238 1.00 0.00 C ATOM 6 SG CYS A 1 -1.952 7.745 4.789 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.585 8.920 4.204 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.941 8.333 3.367 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.496 7.641 4.852 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.806 7.631 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.742 6.162 5.119 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.738 5.712 3.755 1.00 0.00 H new ATOM 13 N GLN A 2 -4.956 5.670 1.402 1.00 0.00 N ATOM 14 CA GLN A 2 -5.639 4.521 0.791 1.00 0.00 C ATOM 15 C GLN A 2 -5.172 3.243 1.460 1.00 0.00 C ATOM 16 O GLN A 2 -3.981 2.989 1.542 1.00 0.00 O ATOM 17 CB GLN A 2 -5.399 4.415 -0.734 1.00 0.00 C ATOM 18 CG GLN A 2 -6.097 5.466 -1.602 1.00 0.00 C ATOM 19 CD GLN A 2 -5.579 6.869 -1.418 1.00 0.00 C ATOM 20 OE1 GLN A 2 -4.413 7.077 -1.108 1.00 0.00 O ATOM 21 NE2 GLN A 2 -6.431 7.834 -1.608 1.00 0.00 N ATOM 0 H GLN A 2 -4.367 6.204 0.763 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.708 4.670 0.939 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.326 4.477 -0.917 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.723 3.428 -1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.987 5.186 -2.650 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.164 5.453 -1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.395 7.620 -1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -6.135 8.804 -1.499 1.00 0.00 H new ATOM 30 N THR A 3 -6.089 2.478 1.968 1.00 0.00 N ATOM 31 CA THR A 3 -5.754 1.262 2.651 1.00 0.00 C ATOM 32 C THR A 3 -5.853 0.079 1.684 1.00 0.00 C ATOM 33 O THR A 3 -6.874 -0.099 1.001 1.00 0.00 O ATOM 34 CB THR A 3 -6.682 1.068 3.868 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.611 2.260 4.692 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.259 -0.144 4.696 1.00 0.00 C ATOM 0 H THR A 3 -7.088 2.676 1.922 1.00 0.00 H new ATOM 0 HA THR A 3 -4.728 1.320 3.015 1.00 0.00 H new ATOM 0 HB THR A 3 -7.700 0.899 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.309 2.225 5.379 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.931 -0.256 5.547 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.304 -1.041 4.078 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.240 -0.002 5.055 1.00 0.00 H new ATOM 44 N TRP A 4 -4.797 -0.686 1.602 1.00 0.00 N ATOM 45 CA TRP A 4 -4.729 -1.813 0.707 1.00 0.00 C ATOM 46 C TRP A 4 -4.647 -3.084 1.522 1.00 0.00 C ATOM 47 O TRP A 4 -3.656 -3.306 2.227 1.00 0.00 O ATOM 48 CB TRP A 4 -3.464 -1.733 -0.155 1.00 0.00 C ATOM 49 CG TRP A 4 -3.228 -0.419 -0.823 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.492 0.613 -0.330 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.705 0.008 -2.105 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.487 1.651 -1.215 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.216 1.312 -2.309 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.492 -0.577 -3.099 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.482 2.039 -3.453 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.759 0.150 -4.244 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.254 1.445 -4.411 1.00 0.00 C ATOM 0 H TRP A 4 -3.953 -0.545 2.158 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.614 -1.806 0.071 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.602 -1.963 0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.517 -2.507 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.985 0.611 0.624 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.010 2.542 -1.077 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.884 -1.576 -2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.095 3.038 -3.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.367 -0.288 -5.022 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.480 1.987 -5.318 1.00 0.00 H new ATOM 68 N ARG A 5 -5.660 -3.903 1.462 1.00 0.00 N ATOM 69 CA ARG A 5 -5.617 -5.166 2.153 1.00 0.00 C ATOM 70 C ARG A 5 -5.279 -6.267 1.174 1.00 0.00 C ATOM 71 O ARG A 5 -5.918 -6.386 0.118 1.00 0.00 O ATOM 72 CB ARG A 5 -6.924 -5.504 2.893 1.00 0.00 C ATOM 73 CG ARG A 5 -7.279 -4.581 4.055 1.00 0.00 C ATOM 74 CD ARG A 5 -8.433 -5.148 4.872 1.00 0.00 C ATOM 75 NE ARG A 5 -8.089 -6.470 5.439 1.00 0.00 N ATOM 76 CZ ARG A 5 -8.947 -7.341 6.000 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.221 -7.018 6.182 1.00 0.00 N ATOM 78 NH2 ARG A 5 -8.508 -8.529 6.408 1.00 0.00 N ATOM 0 H ARG A 5 -6.521 -3.723 0.946 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.844 -5.082 2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.743 -5.486 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.854 -6.524 3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.408 -4.446 4.696 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.549 -3.597 3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.685 -4.458 5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.318 -5.239 4.242 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.108 -6.748 5.401 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.560 -6.100 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.861 -7.688 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.525 -8.776 6.295 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.155 -9.193 6.834 1.00 0.00 H new HETATM 92 N DAR A 6 -4.272 -7.041 1.507 1.00 0.00 N HETATM 93 CA DAR A 6 -3.840 -8.179 0.699 1.00 0.00 C HETATM 94 CB DAR A 6 -2.707 -8.950 1.405 1.00 0.00 C HETATM 95 CG DAR A 6 -2.253 -10.191 0.652 1.00 0.00 C HETATM 96 CD DAR A 6 -1.110 -10.915 1.343 1.00 0.00 C HETATM 97 NE DAR A 6 0.176 -10.178 1.322 1.00 0.00 N HETATM 98 CZ DAR A 6 1.357 -10.720 1.705 1.00 0.00 C HETATM 99 NH1 DAR A 6 2.458 -9.982 1.766 1.00 0.00 N HETATM 100 NH2 DAR A 6 1.423 -12.008 2.021 1.00 0.00 N HETATM 101 C DAR A 6 -3.308 -7.745 -0.650 1.00 0.00 C HETATM 102 O DAR A 6 -3.870 -8.061 -1.702 1.00 0.00 O HETATM 0 HH22 DAR A 6 2.312 -12.417 2.310 1.00 0.00 H new HETATM 0 HH21 DAR A 6 0.585 -12.588 1.975 1.00 0.00 H new HETATM 0 HH12 DAR A 6 3.340 -10.405 2.056 1.00 0.00 H new HETATM 0 HH11 DAR A 6 2.423 -8.992 1.523 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -3.096 -10.873 0.544 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -1.942 -9.907 -0.353 1.00 0.00 H new HETATM 0 HE DAR A 6 0.171 -9.210 1.002 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -1.389 -11.107 2.379 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -0.968 -11.885 0.867 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -1.854 -8.284 1.539 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -3.043 -9.242 2.400 1.00 0.00 H new HETATM 0 HA DAR A 6 -4.720 -8.808 0.566 1.00 0.00 H new HETATM 0 H DAR A 6 -3.827 -6.856 2.406 1.00 0.00 H new ATOM 116 N VAL A 7 -2.256 -6.999 -0.600 1.00 0.00 N ATOM 117 CA VAL A 7 -1.478 -6.689 -1.757 1.00 0.00 C ATOM 118 C VAL A 7 -0.141 -7.365 -1.549 1.00 0.00 C ATOM 119 O VAL A 7 0.173 -7.751 -0.402 1.00 0.00 O ATOM 120 CB VAL A 7 -1.300 -5.154 -1.972 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.625 -4.525 -2.370 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.764 -4.479 -0.709 1.00 0.00 C ATOM 0 H VAL A 7 -1.905 -6.579 0.260 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.981 -7.044 -2.656 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.575 -5.007 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.489 -3.454 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.979 -4.977 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.359 -4.693 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.650 -3.410 -0.888 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.463 -4.637 0.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.204 -4.909 -0.450 1.00 0.00 H new ATOM 132 N SER A 8 0.620 -7.559 -2.588 1.00 0.00 N ATOM 133 CA SER A 8 1.891 -8.202 -2.423 1.00 0.00 C ATOM 134 C SER A 8 2.928 -7.192 -1.888 1.00 0.00 C ATOM 135 O SER A 8 2.732 -5.965 -2.038 1.00 0.00 O ATOM 136 CB SER A 8 2.331 -8.909 -3.725 1.00 0.00 C ATOM 137 OG SER A 8 2.397 -8.027 -4.831 1.00 0.00 O ATOM 0 H SER A 8 0.388 -7.286 -3.543 1.00 0.00 H new ATOM 0 HA SER A 8 1.805 -8.991 -1.676 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.308 -9.367 -3.572 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.633 -9.715 -3.950 1.00 0.00 H new ATOM 0 HG SER A 8 1.495 -7.878 -5.185 1.00 0.00 H new ATOM 143 N PRO A 9 4.023 -7.680 -1.243 1.00 0.00 N ATOM 144 CA PRO A 9 5.041 -6.821 -0.605 1.00 0.00 C ATOM 145 C PRO A 9 5.552 -5.701 -1.512 1.00 0.00 C ATOM 146 O PRO A 9 5.622 -4.539 -1.106 1.00 0.00 O ATOM 147 CB PRO A 9 6.173 -7.795 -0.292 1.00 0.00 C ATOM 148 CG PRO A 9 5.508 -9.108 -0.116 1.00 0.00 C ATOM 149 CD PRO A 9 4.344 -9.117 -1.058 1.00 0.00 C ATOM 0 HA PRO A 9 4.631 -6.305 0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.902 -7.827 -1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.710 -7.500 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.195 -9.925 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.176 -9.241 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.599 -9.594 -2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.498 -9.665 -0.643 1.00 0.00 H new ATOM 157 N GLU A 10 5.853 -6.038 -2.755 1.00 0.00 N ATOM 158 CA GLU A 10 6.402 -5.060 -3.673 1.00 0.00 C ATOM 159 C GLU A 10 5.373 -4.047 -4.115 1.00 0.00 C ATOM 160 O GLU A 10 5.713 -2.893 -4.351 1.00 0.00 O ATOM 161 CB GLU A 10 7.071 -5.722 -4.848 1.00 0.00 C ATOM 162 CG GLU A 10 8.242 -6.579 -4.432 1.00 0.00 C ATOM 163 CD GLU A 10 8.894 -7.241 -5.587 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.439 -8.331 -5.981 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.908 -6.700 -6.112 1.00 0.00 O ATOM 0 H GLU A 10 5.728 -6.971 -3.147 1.00 0.00 H new ATOM 0 HA GLU A 10 7.167 -4.509 -3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.344 -6.337 -5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.413 -4.958 -5.547 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.973 -5.962 -3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.902 -7.337 -3.726 1.00 0.00 H new ATOM 172 N GLU A 11 4.113 -4.459 -4.199 1.00 0.00 N ATOM 173 CA GLU A 11 3.049 -3.522 -4.531 1.00 0.00 C ATOM 174 C GLU A 11 2.925 -2.534 -3.403 1.00 0.00 C ATOM 175 O GLU A 11 2.892 -1.336 -3.627 1.00 0.00 O ATOM 176 CB GLU A 11 1.720 -4.229 -4.749 1.00 0.00 C ATOM 177 CG GLU A 11 1.713 -5.173 -5.921 1.00 0.00 C ATOM 178 CD GLU A 11 0.408 -5.897 -6.051 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.124 -6.781 -5.212 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.348 -5.631 -7.006 1.00 0.00 O ATOM 0 H GLU A 11 3.807 -5.420 -4.044 1.00 0.00 H new ATOM 0 HA GLU A 11 3.301 -3.017 -5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.464 -4.784 -3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.941 -3.480 -4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.911 -4.616 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.520 -5.897 -5.808 1.00 0.00 H new ATOM 187 N CYS A 12 2.928 -3.063 -2.185 1.00 0.00 N ATOM 188 CA CYS A 12 2.896 -2.257 -0.974 1.00 0.00 C ATOM 189 C CYS A 12 4.038 -1.245 -0.977 1.00 0.00 C ATOM 190 O CYS A 12 3.812 -0.051 -0.762 1.00 0.00 O ATOM 191 CB CYS A 12 2.974 -3.148 0.269 1.00 0.00 C ATOM 192 SG CYS A 12 3.226 -2.240 1.833 1.00 0.00 S ATOM 0 H CYS A 12 2.953 -4.068 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 12 1.951 -1.714 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.054 -3.728 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.790 -3.859 0.141 1.00 0.00 H new ATOM 197 N ARG A 13 5.256 -1.723 -1.268 1.00 0.00 N ATOM 198 CA ARG A 13 6.425 -0.864 -1.363 1.00 0.00 C ATOM 199 C ARG A 13 6.178 0.277 -2.347 1.00 0.00 C ATOM 200 O ARG A 13 6.342 1.458 -2.010 1.00 0.00 O ATOM 201 CB ARG A 13 7.655 -1.648 -1.836 1.00 0.00 C ATOM 202 CG ARG A 13 8.826 -0.727 -2.093 1.00 0.00 C ATOM 203 CD ARG A 13 9.968 -1.378 -2.824 1.00 0.00 C ATOM 204 NE ARG A 13 10.943 -0.352 -3.191 1.00 0.00 N ATOM 205 CZ ARG A 13 11.908 -0.465 -4.100 1.00 0.00 C ATOM 206 NH1 ARG A 13 12.106 -1.613 -4.750 1.00 0.00 N ATOM 207 NH2 ARG A 13 12.662 0.590 -4.378 1.00 0.00 N ATOM 0 H ARG A 13 5.449 -2.709 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 13 6.609 -0.465 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.929 -2.388 -1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.412 -2.195 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.481 0.131 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.190 -0.344 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.436 -2.134 -2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.603 -1.887 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 13 10.877 0.540 -2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.513 -2.419 -4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.850 -1.684 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.499 1.475 -3.897 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.405 0.517 -5.073 1.00 0.00 H new ATOM 221 N LYS A 14 5.763 -0.087 -3.548 1.00 0.00 N ATOM 222 CA LYS A 14 5.542 0.868 -4.602 1.00 0.00 C ATOM 223 C LYS A 14 4.460 1.860 -4.236 1.00 0.00 C ATOM 224 O LYS A 14 4.601 3.021 -4.500 1.00 0.00 O ATOM 225 CB LYS A 14 5.269 0.175 -5.936 1.00 0.00 C ATOM 226 CG LYS A 14 6.453 -0.653 -6.420 1.00 0.00 C ATOM 227 CD LYS A 14 6.169 -1.370 -7.727 1.00 0.00 C ATOM 228 CE LYS A 14 7.352 -2.243 -8.121 1.00 0.00 C ATOM 229 NZ LYS A 14 7.125 -2.962 -9.387 1.00 0.00 N ATOM 0 H LYS A 14 5.572 -1.053 -3.812 1.00 0.00 H new ATOM 0 HA LYS A 14 6.461 1.441 -4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.397 -0.471 -5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.024 0.926 -6.688 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.318 -0.003 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.715 -1.386 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.274 -1.984 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.969 -0.642 -8.513 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.243 -1.622 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.548 -2.964 -7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.959 -3.542 -9.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.291 -3.576 -9.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.965 -2.276 -10.152 1.00 0.00 H new ATOM 243 N TYR A 15 3.414 1.411 -3.576 1.00 0.00 N ATOM 244 CA TYR A 15 2.359 2.315 -3.146 1.00 0.00 C ATOM 245 C TYR A 15 2.885 3.286 -2.087 1.00 0.00 C ATOM 246 O TYR A 15 2.633 4.504 -2.160 1.00 0.00 O ATOM 247 CB TYR A 15 1.134 1.553 -2.611 1.00 0.00 C ATOM 248 CG TYR A 15 0.479 0.608 -3.605 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.191 -0.523 -3.169 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.538 0.839 -4.975 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.782 -1.388 -4.062 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.049 -0.019 -5.867 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.708 -1.129 -5.406 1.00 0.00 C ATOM 254 OH TYR A 15 -1.294 -1.980 -6.293 1.00 0.00 O ATOM 0 H TYR A 15 3.268 0.433 -3.325 1.00 0.00 H new ATOM 0 HA TYR A 15 2.038 2.881 -4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.436 0.981 -1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.391 2.278 -2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.251 -0.730 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.057 1.712 -5.343 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.301 -2.266 -3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.007 0.178 -6.927 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.150 -1.652 -7.205 1.00 0.00 H new ATOM 264 N LYS A 16 3.665 2.754 -1.147 1.00 0.00 N ATOM 265 CA LYS A 16 4.228 3.539 -0.046 1.00 0.00 C ATOM 266 C LYS A 16 5.330 4.476 -0.506 1.00 0.00 C ATOM 267 O LYS A 16 5.719 5.374 0.228 1.00 0.00 O ATOM 268 CB LYS A 16 4.766 2.645 1.069 1.00 0.00 C ATOM 269 CG LYS A 16 3.716 1.835 1.810 1.00 0.00 C ATOM 270 CD LYS A 16 4.344 0.968 2.902 1.00 0.00 C ATOM 271 CE LYS A 16 4.995 1.798 4.009 1.00 0.00 C ATOM 272 NZ LYS A 16 4.015 2.647 4.722 1.00 0.00 N ATOM 0 H LYS A 16 3.925 1.768 -1.126 1.00 0.00 H new ATOM 0 HA LYS A 16 3.403 4.138 0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.497 1.959 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.296 3.268 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.983 2.508 2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.179 1.201 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.578 0.326 3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.093 0.313 2.456 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.482 1.132 4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.773 2.428 3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.462 3.060 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.693 3.409 4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.200 2.069 5.010 1.00 0.00 H new ATOM 286 N GLU A 17 5.883 4.227 -1.665 1.00 0.00 N ATOM 287 CA GLU A 17 6.874 5.129 -2.213 1.00 0.00 C ATOM 288 C GLU A 17 6.290 6.067 -3.275 1.00 0.00 C ATOM 289 O GLU A 17 6.737 7.198 -3.413 1.00 0.00 O ATOM 290 CB GLU A 17 8.093 4.376 -2.749 1.00 0.00 C ATOM 291 CG GLU A 17 8.908 3.682 -1.666 1.00 0.00 C ATOM 292 CD GLU A 17 10.209 3.121 -2.182 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.973 3.860 -2.820 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.532 1.953 -1.907 1.00 0.00 O ATOM 0 H GLU A 17 5.670 3.416 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 17 7.208 5.755 -1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.760 3.633 -3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.736 5.076 -3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.116 4.390 -0.864 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.316 2.875 -1.233 1.00 0.00 H new ATOM 301 N GLU A 18 5.293 5.602 -4.003 1.00 0.00 N ATOM 302 CA GLU A 18 4.698 6.378 -5.084 1.00 0.00 C ATOM 303 C GLU A 18 3.577 7.293 -4.581 1.00 0.00 C ATOM 304 O GLU A 18 3.656 8.515 -4.712 1.00 0.00 O ATOM 305 CB GLU A 18 4.139 5.443 -6.168 1.00 0.00 C ATOM 306 CG GLU A 18 3.685 6.143 -7.430 1.00 0.00 C ATOM 307 CD GLU A 18 4.839 6.746 -8.178 1.00 0.00 C ATOM 308 OE1 GLU A 18 5.320 6.120 -9.151 1.00 0.00 O ATOM 309 OE2 GLU A 18 5.311 7.841 -7.803 1.00 0.00 O ATOM 0 H GLU A 18 4.872 4.683 -3.867 1.00 0.00 H new ATOM 0 HA GLU A 18 5.487 7.002 -5.503 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.904 4.712 -6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.297 4.889 -5.753 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.166 5.432 -8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.969 6.924 -7.175 1.00 0.00 H new ATOM 316 N TYR A 19 2.542 6.703 -3.989 1.00 0.00 N ATOM 317 CA TYR A 19 1.366 7.476 -3.597 1.00 0.00 C ATOM 318 C TYR A 19 1.629 8.240 -2.331 1.00 0.00 C ATOM 319 O TYR A 19 1.103 9.335 -2.120 1.00 0.00 O ATOM 320 CB TYR A 19 0.132 6.591 -3.415 1.00 0.00 C ATOM 321 CG TYR A 19 -0.283 5.812 -4.641 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.491 4.448 -4.572 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.472 6.439 -5.861 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.878 3.732 -5.678 1.00 0.00 C ATOM 325 CE2 TYR A 19 -0.856 5.727 -6.973 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.060 4.372 -6.873 1.00 0.00 C ATOM 327 OH TYR A 19 -1.450 3.655 -7.973 1.00 0.00 O ATOM 0 H TYR A 19 2.492 5.707 -3.772 1.00 0.00 H new ATOM 0 HA TYR A 19 1.164 8.176 -4.408 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.324 5.888 -2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.703 7.218 -3.102 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.347 3.936 -3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.315 7.505 -5.941 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.038 2.666 -5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.996 6.230 -7.919 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.536 4.256 -8.742 1.00 0.00 H new HETATM 337 N DSG A 20 2.426 7.670 -1.493 1.00 0.00 N HETATM 338 CA DSG A 20 2.812 8.289 -0.281 1.00 0.00 C HETATM 339 C DSG A 20 1.923 7.814 0.858 1.00 0.00 C HETATM 340 O DSG A 20 2.160 6.759 1.467 1.00 0.00 O HETATM 341 CB DSG A 20 4.264 7.965 -0.033 1.00 0.00 C HETATM 342 CG DSG A 20 4.817 8.496 1.247 1.00 0.00 C HETATM 343 OD1 DSG A 20 4.423 9.554 1.736 1.00 0.00 O HETATM 344 ND2 DSG A 20 5.729 7.774 1.794 1.00 0.00 N HETATM 0 HD22 DSG A 20 6.156 8.070 2.671 1.00 0.00 H new HETATM 0 HD21 DSG A 20 6.026 6.905 1.351 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.386 6.882 -0.043 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.855 8.360 -0.859 1.00 0.00 H new HETATM 0 HA DSG A 20 2.694 9.371 -0.344 1.00 0.00 H new ATOM 351 N CYS A 21 0.858 8.548 1.076 1.00 0.00 N ATOM 352 CA CYS A 21 -0.099 8.258 2.125 1.00 0.00 C ATOM 353 C CYS A 21 -1.004 7.094 1.737 1.00 0.00 C ATOM 354 O CYS A 21 -2.065 7.263 1.128 1.00 0.00 O ATOM 355 CB CYS A 21 -0.908 9.532 2.458 1.00 0.00 C ATOM 356 SG CYS A 21 -2.291 9.408 3.679 1.00 0.00 S ATOM 0 H CYS A 21 0.626 9.374 0.525 1.00 0.00 H new ATOM 0 HA CYS A 21 0.438 7.951 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.208 10.282 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.323 9.914 1.525 1.00 0.00 H new ATOM 361 N VAL A 22 -0.559 5.908 2.076 1.00 0.00 N ATOM 362 CA VAL A 22 -1.302 4.687 1.879 1.00 0.00 C ATOM 363 C VAL A 22 -1.080 3.794 3.087 1.00 0.00 C ATOM 364 O VAL A 22 -0.144 4.016 3.857 1.00 0.00 O ATOM 365 CB VAL A 22 -0.901 3.916 0.583 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.190 4.727 -0.667 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.552 3.496 0.609 1.00 0.00 C ATOM 0 H VAL A 22 0.354 5.762 2.508 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.352 4.957 1.763 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.516 3.016 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.897 4.155 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.256 4.950 -0.718 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.625 5.659 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.793 2.962 -0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.185 4.380 0.692 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.727 2.843 1.464 1.00 0.00 H new ATOM 377 N ARG A 23 -1.943 2.850 3.284 1.00 0.00 N ATOM 378 CA ARG A 23 -1.813 1.915 4.371 1.00 0.00 C ATOM 379 C ARG A 23 -1.765 0.518 3.829 1.00 0.00 C ATOM 380 O ARG A 23 -2.629 0.124 3.050 1.00 0.00 O ATOM 381 CB ARG A 23 -2.966 2.010 5.378 1.00 0.00 C ATOM 382 CG ARG A 23 -3.031 3.282 6.207 1.00 0.00 C ATOM 383 CD ARG A 23 -4.164 3.185 7.223 1.00 0.00 C ATOM 384 NE ARG A 23 -3.979 2.032 8.130 1.00 0.00 N ATOM 385 CZ ARG A 23 -4.908 1.085 8.397 1.00 0.00 C ATOM 386 NH1 ARG A 23 -6.125 1.161 7.875 1.00 0.00 N ATOM 387 NH2 ARG A 23 -4.607 0.074 9.191 1.00 0.00 N ATOM 0 H ARG A 23 -2.763 2.699 2.697 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.891 2.166 4.895 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.905 1.907 4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.897 1.161 6.058 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.083 3.440 6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.188 4.142 5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.211 4.105 7.806 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.116 3.090 6.701 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.075 1.943 8.594 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.370 1.940 7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.816 0.440 8.084 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.676 0.008 9.602 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.306 -0.641 9.394 1.00 0.00 H new ATOM 401 N CYS A 24 -0.780 -0.216 4.217 1.00 0.00 N ATOM 402 CA CYS A 24 -0.672 -1.587 3.804 1.00 0.00 C ATOM 403 C CYS A 24 -1.214 -2.470 4.884 1.00 0.00 C ATOM 404 O CYS A 24 -0.970 -2.239 6.072 1.00 0.00 O ATOM 405 CB CYS A 24 0.770 -1.982 3.516 1.00 0.00 C ATOM 406 SG CYS A 24 1.525 -1.163 2.087 1.00 0.00 S ATOM 0 H CYS A 24 -0.028 0.107 4.825 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.244 -1.705 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.372 -1.765 4.398 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.810 -3.060 3.360 1.00 0.00 H new ATOM 411 N THR A 25 -2.009 -3.407 4.505 1.00 0.00 N ATOM 412 CA THR A 25 -2.499 -4.382 5.402 1.00 0.00 C ATOM 413 C THR A 25 -2.422 -5.737 4.701 1.00 0.00 C ATOM 414 O THR A 25 -3.310 -6.125 3.940 1.00 0.00 O ATOM 415 CB THR A 25 -3.934 -4.036 5.832 1.00 0.00 C ATOM 416 OG1 THR A 25 -3.953 -2.679 6.334 1.00 0.00 O ATOM 417 CG2 THR A 25 -4.420 -4.974 6.919 1.00 0.00 C ATOM 0 H THR A 25 -2.340 -3.516 3.546 1.00 0.00 H new ATOM 0 HA THR A 25 -1.900 -4.414 6.312 1.00 0.00 H new ATOM 0 HB THR A 25 -4.593 -4.139 4.970 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.864 -2.445 6.610 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.437 -4.705 7.203 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.405 -5.999 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.767 -4.893 7.788 1.00 0.00 H new ATOM 425 N GLU A 26 -1.304 -6.376 4.869 1.00 0.00 N ATOM 426 CA GLU A 26 -1.030 -7.633 4.238 1.00 0.00 C ATOM 427 C GLU A 26 -1.407 -8.758 5.174 1.00 0.00 C ATOM 428 O GLU A 26 -0.580 -9.127 6.033 1.00 0.00 O ATOM 429 CB GLU A 26 0.450 -7.710 3.869 1.00 0.00 C ATOM 430 CG GLU A 26 0.917 -6.616 2.921 1.00 0.00 C ATOM 431 CD GLU A 26 2.406 -6.650 2.712 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.135 -5.955 3.445 1.00 0.00 O ATOM 433 OE2 GLU A 26 2.880 -7.395 1.848 1.00 0.00 O ATOM 434 OXT GLU A 26 -2.547 -9.260 5.097 1.00 0.00 O ATOM 0 H GLU A 26 -0.544 -6.034 5.457 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.619 -7.725 3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.043 -7.661 4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.648 -8.680 3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.413 -6.729 1.961 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.629 -5.643 3.320 1.00 0.00 H new TER 441 GLU A 26