USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, 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 Single : A 1 CYS N :NH3+ 152:sc= 0.214 (180deg=0.0383) USER MOD Single : A 2 GLN : amide:sc= -0.406 K(o=-0.41,f=-8.5!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 79:sc= 0.924 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= -0.0135 (180deg=-0.155) 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 62:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.373 8.458 3.788 1.00 0.00 N ATOM 2 CA CYS A 1 -5.275 7.802 3.099 1.00 0.00 C ATOM 3 C CYS A 1 -5.750 6.460 2.567 1.00 0.00 C ATOM 4 O CYS A 1 -6.590 5.806 3.192 1.00 0.00 O ATOM 5 CB CYS A 1 -4.083 7.637 4.051 1.00 0.00 C ATOM 6 SG CYS A 1 -3.438 9.222 4.723 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.994 9.087 4.525 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.926 9.016 3.107 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.986 7.741 4.226 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.946 8.411 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.380 6.996 4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.279 7.123 3.524 1.00 0.00 H new ATOM 13 N GLN A 2 -5.251 6.070 1.398 1.00 0.00 N ATOM 14 CA GLN A 2 -5.641 4.821 0.742 1.00 0.00 C ATOM 15 C GLN A 2 -5.279 3.629 1.615 1.00 0.00 C ATOM 16 O GLN A 2 -4.308 3.674 2.358 1.00 0.00 O ATOM 17 CB GLN A 2 -4.950 4.656 -0.636 1.00 0.00 C ATOM 18 CG GLN A 2 -5.257 5.720 -1.708 1.00 0.00 C ATOM 19 CD GLN A 2 -4.787 7.125 -1.351 1.00 0.00 C ATOM 20 OE1 GLN A 2 -3.814 7.309 -0.616 1.00 0.00 O ATOM 21 NE2 GLN A 2 -5.454 8.109 -1.863 1.00 0.00 N ATOM 0 H GLN A 2 -4.562 6.611 0.875 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.720 4.863 0.591 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.872 4.640 -0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.226 3.681 -1.038 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.788 5.420 -2.645 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.333 5.743 -1.883 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -6.254 7.923 -2.467 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -5.179 9.071 -1.662 1.00 0.00 H new ATOM 30 N THR A 3 -6.062 2.599 1.552 1.00 0.00 N ATOM 31 CA THR A 3 -5.797 1.395 2.290 1.00 0.00 C ATOM 32 C THR A 3 -5.732 0.225 1.303 1.00 0.00 C ATOM 33 O THR A 3 -6.749 -0.191 0.742 1.00 0.00 O ATOM 34 CB THR A 3 -6.885 1.153 3.365 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.026 2.349 4.174 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.504 -0.021 4.268 1.00 0.00 C ATOM 0 H THR A 3 -6.909 2.565 0.985 1.00 0.00 H new ATOM 0 HA THR A 3 -4.845 1.487 2.813 1.00 0.00 H new ATOM 0 HB THR A 3 -7.825 0.919 2.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.715 2.203 4.856 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.283 -0.173 5.016 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.398 -0.924 3.666 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.559 0.195 4.767 1.00 0.00 H new ATOM 44 N TRP A 4 -4.537 -0.254 1.060 1.00 0.00 N ATOM 45 CA TRP A 4 -4.304 -1.309 0.100 1.00 0.00 C ATOM 46 C TRP A 4 -4.485 -2.651 0.759 1.00 0.00 C ATOM 47 O TRP A 4 -3.714 -3.035 1.651 1.00 0.00 O ATOM 48 CB TRP A 4 -2.911 -1.168 -0.516 1.00 0.00 C ATOM 49 CG TRP A 4 -2.700 0.183 -1.119 1.00 0.00 C ATOM 50 CD1 TRP A 4 -1.924 1.187 -0.630 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.322 0.697 -2.299 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.014 2.289 -1.445 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.865 2.014 -2.474 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.211 0.164 -3.224 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.274 2.809 -3.537 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.619 0.950 -4.282 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.151 2.262 -4.431 1.00 0.00 C ATOM 0 H TRP A 4 -3.692 0.078 1.525 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.031 -1.229 -0.708 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.156 -1.345 0.250 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.774 -1.932 -1.281 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.325 1.127 0.267 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.523 3.172 -1.303 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.576 -0.847 -3.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.913 3.820 -3.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.311 0.547 -5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.490 2.853 -5.269 1.00 0.00 H new ATOM 68 N ARG A 5 -5.504 -3.348 0.336 1.00 0.00 N ATOM 69 CA ARG A 5 -5.899 -4.600 0.932 1.00 0.00 C ATOM 70 C ARG A 5 -5.404 -5.757 0.105 1.00 0.00 C ATOM 71 O ARG A 5 -5.522 -5.734 -1.121 1.00 0.00 O ATOM 72 CB ARG A 5 -7.411 -4.655 1.032 1.00 0.00 C ATOM 73 CG ARG A 5 -8.012 -3.533 1.858 1.00 0.00 C ATOM 74 CD ARG A 5 -9.519 -3.509 1.726 1.00 0.00 C ATOM 75 NE ARG A 5 -9.929 -3.303 0.328 1.00 0.00 N ATOM 76 CZ ARG A 5 -11.127 -2.889 -0.076 1.00 0.00 C ATOM 77 NH1 ARG A 5 -12.098 -2.689 0.807 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.352 -2.697 -1.370 1.00 0.00 N ATOM 0 H ARG A 5 -6.094 -3.060 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.461 -4.671 1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.834 -4.621 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.702 -5.611 1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.737 -3.660 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.600 -2.577 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.934 -4.447 2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.928 -2.713 2.348 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.234 -3.494 -0.394 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.927 -2.853 1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.015 -2.372 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.609 -2.867 -2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.268 -2.380 -1.687 1.00 0.00 H new HETATM 92 N DAR A 6 -4.846 -6.754 0.785 1.00 0.00 N HETATM 93 CA DAR A 6 -4.311 -7.974 0.155 1.00 0.00 C HETATM 94 CB DAR A 6 -3.550 -8.811 1.186 1.00 0.00 C HETATM 95 CG DAR A 6 -4.409 -9.594 2.157 1.00 0.00 C HETATM 96 CD DAR A 6 -3.557 -10.235 3.250 1.00 0.00 C HETATM 97 NE DAR A 6 -2.359 -10.903 2.718 1.00 0.00 N HETATM 98 CZ DAR A 6 -1.695 -11.898 3.313 1.00 0.00 C HETATM 99 NH1 DAR A 6 -0.550 -12.311 2.805 1.00 0.00 N HETATM 100 NH2 DAR A 6 -2.174 -12.476 4.407 1.00 0.00 N HETATM 101 C DAR A 6 -3.377 -7.666 -1.000 1.00 0.00 C HETATM 102 O DAR A 6 -3.650 -8.002 -2.154 1.00 0.00 O HETATM 0 HH22 DAR A 6 -1.657 -13.235 4.851 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -3.060 -12.162 4.804 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -0.037 -13.070 3.254 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -0.177 -11.871 1.964 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -5.148 -8.933 2.609 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -4.959 -10.367 1.620 1.00 0.00 H new HETATM 0 HE DAR A 6 -2.005 -10.579 1.818 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -3.254 -9.470 3.964 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -4.160 -10.960 3.796 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -2.905 -9.510 0.655 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -2.900 -8.148 1.757 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.167 -8.527 -0.233 1.00 0.00 H new HETATM 0 H DAR A 6 -4.681 -6.577 1.776 1.00 0.00 H new ATOM 116 N VAL A 7 -2.301 -7.013 -0.688 1.00 0.00 N ATOM 117 CA VAL A 7 -1.290 -6.714 -1.644 1.00 0.00 C ATOM 118 C VAL A 7 -0.008 -7.372 -1.192 1.00 0.00 C ATOM 119 O VAL A 7 0.214 -7.535 0.013 1.00 0.00 O ATOM 120 CB VAL A 7 -1.093 -5.175 -1.853 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.306 -4.563 -2.537 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.843 -4.463 -0.531 1.00 0.00 C ATOM 0 H VAL A 7 -2.101 -6.670 0.251 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.596 -7.105 -2.614 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.218 -5.045 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.147 -3.493 -2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.451 -5.034 -3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.191 -4.723 -1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.710 -3.396 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.695 -4.616 0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.056 -4.866 -0.065 1.00 0.00 H new ATOM 132 N SER A 8 0.774 -7.814 -2.126 1.00 0.00 N ATOM 133 CA SER A 8 2.039 -8.435 -1.845 1.00 0.00 C ATOM 134 C SER A 8 3.032 -7.328 -1.467 1.00 0.00 C ATOM 135 O SER A 8 2.820 -6.183 -1.859 1.00 0.00 O ATOM 136 CB SER A 8 2.510 -9.159 -3.110 1.00 0.00 C ATOM 137 OG SER A 8 1.453 -9.953 -3.663 1.00 0.00 O ATOM 0 H SER A 8 0.553 -7.755 -3.120 1.00 0.00 H new ATOM 0 HA SER A 8 1.961 -9.153 -1.028 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.848 -8.431 -3.847 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.364 -9.794 -2.875 1.00 0.00 H new ATOM 0 HG SER A 8 0.841 -9.377 -4.167 1.00 0.00 H new ATOM 143 N PRO A 9 4.098 -7.634 -0.701 1.00 0.00 N ATOM 144 CA PRO A 9 5.116 -6.640 -0.285 1.00 0.00 C ATOM 145 C PRO A 9 5.632 -5.775 -1.446 1.00 0.00 C ATOM 146 O PRO A 9 5.827 -4.569 -1.292 1.00 0.00 O ATOM 147 CB PRO A 9 6.229 -7.513 0.277 1.00 0.00 C ATOM 148 CG PRO A 9 5.505 -8.675 0.846 1.00 0.00 C ATOM 149 CD PRO A 9 4.386 -8.962 -0.117 1.00 0.00 C ATOM 0 HA PRO A 9 4.712 -5.916 0.423 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.930 -7.818 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.805 -6.987 1.038 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.165 -9.536 0.949 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.119 -8.449 1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.685 -9.682 -0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.515 -9.377 0.389 1.00 0.00 H new ATOM 157 N GLU A 10 5.804 -6.392 -2.611 1.00 0.00 N ATOM 158 CA GLU A 10 6.260 -5.690 -3.812 1.00 0.00 C ATOM 159 C GLU A 10 5.258 -4.597 -4.169 1.00 0.00 C ATOM 160 O GLU A 10 5.615 -3.412 -4.278 1.00 0.00 O ATOM 161 CB GLU A 10 6.409 -6.648 -5.017 1.00 0.00 C ATOM 162 CG GLU A 10 7.370 -7.828 -4.830 1.00 0.00 C ATOM 163 CD GLU A 10 6.883 -8.830 -3.824 1.00 0.00 C ATOM 164 OE1 GLU A 10 5.791 -9.365 -4.013 1.00 0.00 O ATOM 165 OE2 GLU A 10 7.573 -9.073 -2.817 1.00 0.00 O ATOM 0 H GLU A 10 5.633 -7.388 -2.752 1.00 0.00 H new ATOM 0 HA GLU A 10 7.238 -5.261 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.424 -7.044 -5.263 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.743 -6.067 -5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.516 -8.326 -5.789 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.343 -7.450 -4.516 1.00 0.00 H new ATOM 172 N GLU A 11 3.998 -5.011 -4.283 1.00 0.00 N ATOM 173 CA GLU A 11 2.880 -4.131 -4.610 1.00 0.00 C ATOM 174 C GLU A 11 2.743 -3.072 -3.525 1.00 0.00 C ATOM 175 O GLU A 11 2.574 -1.893 -3.807 1.00 0.00 O ATOM 176 CB GLU A 11 1.575 -4.952 -4.680 1.00 0.00 C ATOM 177 CG GLU A 11 1.615 -6.130 -5.643 1.00 0.00 C ATOM 178 CD GLU A 11 0.338 -6.949 -5.640 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.128 -7.737 -4.697 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.469 -6.843 -6.601 1.00 0.00 O ATOM 0 H GLU A 11 3.721 -5.984 -4.148 1.00 0.00 H new ATOM 0 HA GLU A 11 3.064 -3.656 -5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.342 -5.324 -3.682 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.760 -4.289 -4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.799 -5.760 -6.652 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.454 -6.776 -5.382 1.00 0.00 H new ATOM 187 N CYS A 12 2.855 -3.523 -2.294 1.00 0.00 N ATOM 188 CA CYS A 12 2.742 -2.696 -1.112 1.00 0.00 C ATOM 189 C CYS A 12 3.722 -1.535 -1.165 1.00 0.00 C ATOM 190 O CYS A 12 3.307 -0.368 -1.162 1.00 0.00 O ATOM 191 CB CYS A 12 2.992 -3.547 0.138 1.00 0.00 C ATOM 192 SG CYS A 12 2.807 -2.660 1.708 1.00 0.00 S ATOM 0 H CYS A 12 3.033 -4.505 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 12 1.734 -2.283 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.303 -4.391 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.000 -3.958 0.085 1.00 0.00 H new ATOM 197 N ARG A 13 5.015 -1.850 -1.280 1.00 0.00 N ATOM 198 CA ARG A 13 6.047 -0.829 -1.313 1.00 0.00 C ATOM 199 C ARG A 13 5.868 0.065 -2.529 1.00 0.00 C ATOM 200 O ARG A 13 6.086 1.268 -2.447 1.00 0.00 O ATOM 201 CB ARG A 13 7.442 -1.439 -1.338 1.00 0.00 C ATOM 202 CG ARG A 13 8.544 -0.406 -1.175 1.00 0.00 C ATOM 203 CD ARG A 13 9.915 -0.986 -1.427 1.00 0.00 C ATOM 204 NE ARG A 13 10.066 -1.423 -2.817 1.00 0.00 N ATOM 205 CZ ARG A 13 10.984 -0.964 -3.682 1.00 0.00 C ATOM 206 NH1 ARG A 13 11.840 -0.015 -3.322 1.00 0.00 N ATOM 207 NH2 ARG A 13 11.027 -1.449 -4.910 1.00 0.00 N ATOM 0 H ARG A 13 5.365 -2.806 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 13 5.947 -0.238 -0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.524 -2.178 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.584 -1.969 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.369 0.420 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.506 0.006 -0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.675 -0.240 -1.194 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.082 -1.831 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 13 9.420 -2.136 -3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.804 0.373 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.533 0.326 -3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.364 -2.169 -5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.723 -1.103 -5.571 1.00 0.00 H new ATOM 221 N LYS A 14 5.446 -0.535 -3.639 1.00 0.00 N ATOM 222 CA LYS A 14 5.202 0.190 -4.878 1.00 0.00 C ATOM 223 C LYS A 14 4.213 1.344 -4.634 1.00 0.00 C ATOM 224 O LYS A 14 4.526 2.518 -4.910 1.00 0.00 O ATOM 225 CB LYS A 14 4.651 -0.774 -5.935 1.00 0.00 C ATOM 226 CG LYS A 14 4.434 -0.170 -7.304 1.00 0.00 C ATOM 227 CD LYS A 14 3.839 -1.194 -8.257 1.00 0.00 C ATOM 228 CE LYS A 14 3.705 -0.639 -9.663 1.00 0.00 C ATOM 229 NZ LYS A 14 2.833 0.546 -9.708 1.00 0.00 N ATOM 0 H LYS A 14 5.264 -1.537 -3.703 1.00 0.00 H new ATOM 0 HA LYS A 14 6.140 0.614 -5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.338 -1.615 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.703 -1.176 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.769 0.690 -7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.382 0.195 -7.700 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.469 -2.084 -8.275 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.859 -1.504 -7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.692 -0.377 -10.045 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.303 -1.410 -10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.632 0.792 -10.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.941 0.340 -9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.309 1.345 -9.243 1.00 0.00 H new ATOM 243 N TYR A 15 3.060 1.013 -4.065 1.00 0.00 N ATOM 244 CA TYR A 15 2.032 2.002 -3.767 1.00 0.00 C ATOM 245 C TYR A 15 2.496 2.991 -2.704 1.00 0.00 C ATOM 246 O TYR A 15 2.239 4.189 -2.813 1.00 0.00 O ATOM 247 CB TYR A 15 0.714 1.345 -3.341 1.00 0.00 C ATOM 248 CG TYR A 15 -0.022 0.609 -4.447 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.696 1.307 -5.434 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.064 -0.775 -4.489 1.00 0.00 C ATOM 251 CE1 TYR A 15 -1.385 0.650 -6.427 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.750 -1.440 -5.484 1.00 0.00 C ATOM 253 CZ TYR A 15 -1.408 -0.720 -6.448 1.00 0.00 C ATOM 254 OH TYR A 15 -2.096 -1.371 -7.436 1.00 0.00 O ATOM 0 H TYR A 15 2.813 0.060 -3.799 1.00 0.00 H new ATOM 0 HA TYR A 15 1.852 2.551 -4.691 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.920 0.644 -2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.056 2.114 -2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.681 2.387 -5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.450 -1.344 -3.728 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.906 1.212 -7.188 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.769 -2.520 -5.504 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.013 -2.339 -7.309 1.00 0.00 H new ATOM 264 N LYS A 16 3.203 2.495 -1.696 1.00 0.00 N ATOM 265 CA LYS A 16 3.722 3.344 -0.623 1.00 0.00 C ATOM 266 C LYS A 16 4.688 4.389 -1.166 1.00 0.00 C ATOM 267 O LYS A 16 4.554 5.574 -0.881 1.00 0.00 O ATOM 268 CB LYS A 16 4.400 2.509 0.477 1.00 0.00 C ATOM 269 CG LYS A 16 3.447 1.582 1.231 1.00 0.00 C ATOM 270 CD LYS A 16 4.172 0.702 2.248 1.00 0.00 C ATOM 271 CE LYS A 16 4.833 1.518 3.348 1.00 0.00 C ATOM 272 NZ LYS A 16 5.519 0.664 4.338 1.00 0.00 N ATOM 0 H LYS A 16 3.432 1.506 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 16 2.870 3.860 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.193 1.911 0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.874 3.183 1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.693 2.180 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.920 0.949 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.463 0.004 2.693 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.928 0.106 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.552 2.208 2.905 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.080 2.123 3.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.955 1.262 5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.830 0.023 4.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.256 0.105 3.863 1.00 0.00 H new ATOM 286 N GLU A 17 5.607 3.953 -1.991 1.00 0.00 N ATOM 287 CA GLU A 17 6.620 4.819 -2.556 1.00 0.00 C ATOM 288 C GLU A 17 6.008 5.769 -3.598 1.00 0.00 C ATOM 289 O GLU A 17 6.473 6.898 -3.779 1.00 0.00 O ATOM 290 CB GLU A 17 7.731 3.965 -3.168 1.00 0.00 C ATOM 291 CG GLU A 17 8.947 4.737 -3.636 1.00 0.00 C ATOM 292 CD GLU A 17 10.030 3.827 -4.139 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.003 3.472 -5.338 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.935 3.450 -3.350 1.00 0.00 O ATOM 0 H GLU A 17 5.677 2.981 -2.293 1.00 0.00 H new ATOM 0 HA GLU A 17 7.046 5.438 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.049 3.227 -2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.321 3.414 -4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.656 5.427 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.333 5.340 -2.814 1.00 0.00 H new ATOM 301 N GLU A 18 4.957 5.322 -4.257 1.00 0.00 N ATOM 302 CA GLU A 18 4.291 6.132 -5.264 1.00 0.00 C ATOM 303 C GLU A 18 3.383 7.214 -4.622 1.00 0.00 C ATOM 304 O GLU A 18 3.240 8.319 -5.160 1.00 0.00 O ATOM 305 CB GLU A 18 3.501 5.220 -6.210 1.00 0.00 C ATOM 306 CG GLU A 18 2.848 5.915 -7.386 1.00 0.00 C ATOM 307 CD GLU A 18 2.227 4.933 -8.341 1.00 0.00 C ATOM 308 OE1 GLU A 18 1.044 4.589 -8.188 1.00 0.00 O ATOM 309 OE2 GLU A 18 2.927 4.461 -9.271 1.00 0.00 O ATOM 0 H GLU A 18 4.543 4.401 -4.114 1.00 0.00 H new ATOM 0 HA GLU A 18 5.047 6.667 -5.840 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.173 4.451 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.727 4.711 -5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.084 6.602 -7.023 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.591 6.514 -7.913 1.00 0.00 H new ATOM 316 N TYR A 19 2.800 6.908 -3.474 1.00 0.00 N ATOM 317 CA TYR A 19 1.888 7.841 -2.818 1.00 0.00 C ATOM 318 C TYR A 19 2.487 8.537 -1.604 1.00 0.00 C ATOM 319 O TYR A 19 2.854 9.713 -1.675 1.00 0.00 O ATOM 320 CB TYR A 19 0.572 7.168 -2.431 1.00 0.00 C ATOM 321 CG TYR A 19 -0.329 6.841 -3.591 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.136 5.701 -4.354 1.00 0.00 C ATOM 323 CD2 TYR A 19 -1.379 7.682 -3.921 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.961 5.413 -5.413 1.00 0.00 C ATOM 325 CE2 TYR A 19 -2.208 7.400 -4.975 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.996 6.266 -5.719 1.00 0.00 C ATOM 327 OH TYR A 19 -2.815 5.988 -6.769 1.00 0.00 O ATOM 0 H TYR A 19 2.938 6.028 -2.977 1.00 0.00 H new ATOM 0 HA TYR A 19 1.694 8.612 -3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.795 6.248 -1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.034 7.820 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.675 5.029 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.547 8.575 -3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.798 4.522 -6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.023 8.066 -5.219 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.495 6.689 -6.848 1.00 0.00 H new HETATM 337 N DSG A 20 2.609 7.819 -0.509 1.00 0.00 N HETATM 338 CA DSG A 20 3.041 8.398 0.765 1.00 0.00 C HETATM 339 C DSG A 20 2.187 7.827 1.865 1.00 0.00 C HETATM 340 O DSG A 20 2.375 6.674 2.262 1.00 0.00 O HETATM 341 CB DSG A 20 4.532 8.131 1.081 1.00 0.00 C HETATM 342 CG DSG A 20 5.491 8.787 0.110 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.880 9.937 0.288 1.00 0.00 O HETATM 344 ND2 DSG A 20 5.889 8.067 -0.901 1.00 0.00 N HETATM 0 HD22 DSG A 20 6.535 8.461 -1.585 1.00 0.00 H new HETATM 0 HD21 DSG A 20 5.554 7.110 -1.008 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.749 8.487 2.088 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.707 7.055 1.079 1.00 0.00 H new HETATM 0 HA DSG A 20 2.925 9.479 0.691 1.00 0.00 H new HETATM 0 H DSG A 20 1.842 7.147 -0.530 1.00 0.00 H new ATOM 351 N CYS A 21 1.218 8.592 2.315 1.00 0.00 N ATOM 352 CA CYS A 21 0.318 8.136 3.352 1.00 0.00 C ATOM 353 C CYS A 21 -0.677 7.155 2.774 1.00 0.00 C ATOM 354 O CYS A 21 -1.694 7.547 2.180 1.00 0.00 O ATOM 355 CB CYS A 21 -0.423 9.302 4.036 1.00 0.00 C ATOM 356 SG CYS A 21 -1.557 8.785 5.397 1.00 0.00 S ATOM 0 H CYS A 21 1.032 9.537 1.978 1.00 0.00 H new ATOM 0 HA CYS A 21 0.920 7.643 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.312 10.000 4.437 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.999 9.842 3.284 1.00 0.00 H new ATOM 361 N VAL A 22 -0.336 5.899 2.852 1.00 0.00 N ATOM 362 CA VAL A 22 -1.194 4.824 2.448 1.00 0.00 C ATOM 363 C VAL A 22 -1.029 3.689 3.429 1.00 0.00 C ATOM 364 O VAL A 22 0.065 3.461 3.957 1.00 0.00 O ATOM 365 CB VAL A 22 -0.925 4.308 0.989 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.233 5.368 -0.047 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.503 3.824 0.815 1.00 0.00 C ATOM 0 H VAL A 22 0.568 5.589 3.207 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.214 5.208 2.445 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.598 3.464 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.034 4.972 -1.043 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.282 5.655 0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.605 6.241 0.128 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.647 3.476 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.192 4.643 1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.697 3.005 1.508 1.00 0.00 H new ATOM 377 N ARG A 23 -2.092 3.021 3.702 1.00 0.00 N ATOM 378 CA ARG A 23 -2.079 1.909 4.595 1.00 0.00 C ATOM 379 C ARG A 23 -1.959 0.661 3.776 1.00 0.00 C ATOM 380 O ARG A 23 -2.478 0.595 2.662 1.00 0.00 O ATOM 381 CB ARG A 23 -3.348 1.879 5.429 1.00 0.00 C ATOM 382 CG ARG A 23 -3.514 3.074 6.342 1.00 0.00 C ATOM 383 CD ARG A 23 -4.834 3.012 7.075 1.00 0.00 C ATOM 384 NE ARG A 23 -4.955 1.816 7.914 1.00 0.00 N ATOM 385 CZ ARG A 23 -6.112 1.278 8.294 1.00 0.00 C ATOM 386 NH1 ARG A 23 -7.257 1.730 7.787 1.00 0.00 N ATOM 387 NH2 ARG A 23 -6.128 0.262 9.146 1.00 0.00 N ATOM 0 H ARG A 23 -3.009 3.231 3.309 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.237 1.990 5.282 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.208 1.823 4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.353 0.971 6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.695 3.104 7.061 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.460 3.993 5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.943 3.901 7.697 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.649 3.028 6.351 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.095 1.366 8.228 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.249 2.490 7.106 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.143 1.317 8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.252 -0.110 9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.016 -0.147 9.435 1.00 0.00 H new ATOM 401 N CYS A 24 -1.295 -0.301 4.289 1.00 0.00 N ATOM 402 CA CYS A 24 -1.060 -1.506 3.567 1.00 0.00 C ATOM 403 C CYS A 24 -1.494 -2.681 4.412 1.00 0.00 C ATOM 404 O CYS A 24 -1.701 -2.538 5.618 1.00 0.00 O ATOM 405 CB CYS A 24 0.427 -1.596 3.216 1.00 0.00 C ATOM 406 SG CYS A 24 0.896 -3.042 2.226 1.00 0.00 S ATOM 0 H CYS A 24 -0.893 -0.283 5.226 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.635 -1.517 2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.712 -0.695 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.003 -1.606 4.141 1.00 0.00 H new ATOM 411 N THR A 25 -1.675 -3.813 3.794 1.00 0.00 N ATOM 412 CA THR A 25 -2.035 -4.994 4.506 1.00 0.00 C ATOM 413 C THR A 25 -0.803 -5.878 4.647 1.00 0.00 C ATOM 414 O THR A 25 -0.168 -6.221 3.639 1.00 0.00 O ATOM 415 CB THR A 25 -3.151 -5.761 3.776 1.00 0.00 C ATOM 416 OG1 THR A 25 -4.246 -4.871 3.510 1.00 0.00 O ATOM 417 CG2 THR A 25 -3.662 -6.908 4.627 1.00 0.00 C ATOM 0 H THR A 25 -1.576 -3.938 2.786 1.00 0.00 H new ATOM 0 HA THR A 25 -2.410 -4.714 5.490 1.00 0.00 H new ATOM 0 HB THR A 25 -2.742 -6.157 2.846 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.945 -4.149 2.920 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.450 -7.436 4.091 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.844 -7.596 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.059 -6.517 5.564 1.00 0.00 H new ATOM 425 N GLU A 26 -0.477 -6.201 5.896 1.00 0.00 N ATOM 426 CA GLU A 26 0.663 -7.033 6.266 1.00 0.00 C ATOM 427 C GLU A 26 1.980 -6.325 5.968 1.00 0.00 C ATOM 428 O GLU A 26 2.675 -6.690 5.013 1.00 0.00 O ATOM 429 CB GLU A 26 0.600 -8.428 5.610 1.00 0.00 C ATOM 430 CG GLU A 26 -0.590 -9.274 6.048 1.00 0.00 C ATOM 431 CD GLU A 26 -0.573 -9.572 7.522 1.00 0.00 C ATOM 432 OE1 GLU A 26 -1.265 -8.879 8.292 1.00 0.00 O ATOM 433 OE2 GLU A 26 0.148 -10.503 7.951 1.00 0.00 O ATOM 434 OXT GLU A 26 2.320 -5.366 6.705 1.00 0.00 O ATOM 0 H GLU A 26 -1.015 -5.881 6.701 1.00 0.00 H new ATOM 0 HA GLU A 26 0.612 -7.194 7.343 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.565 -8.306 4.527 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.519 -8.967 5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.514 -8.753 5.796 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.590 -10.211 5.491 1.00 0.00 H new TER 441 GLU A 26