USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 Single : A 3 GLN : amide:sc= -0.868 K(o=-0.87,f=-1.7) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -169:sc= 0 (180deg=-0.0584) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0165 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= 0.65 (180deg=0.251) USER MOD Single : A 19 MET CE :methyl -154:sc= -0.202 (180deg=-1.27) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.781 3.624 0.819 1.00 0.00 N ATOM 23 CA CYS A 2 -7.689 3.988 -0.019 1.00 0.00 C ATOM 24 C CYS A 2 -6.508 4.306 0.834 1.00 0.00 C ATOM 25 O CYS A 2 -6.561 5.137 1.737 1.00 0.00 O ATOM 26 CB CYS A 2 -8.026 5.135 -0.934 1.00 0.00 C ATOM 27 SG CYS A 2 -6.729 5.544 -2.154 1.00 0.00 S ATOM 0 HA CYS A 2 -7.456 3.144 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.946 4.898 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.228 6.018 -0.328 1.00 0.00 H new ATOM 32 N GLN A 3 -5.470 3.661 0.525 1.00 0.00 N ATOM 33 CA GLN A 3 -4.269 3.677 1.299 1.00 0.00 C ATOM 34 C GLN A 3 -3.347 4.752 0.801 1.00 0.00 C ATOM 35 O GLN A 3 -2.694 4.577 -0.229 1.00 0.00 O ATOM 36 CB GLN A 3 -3.563 2.308 1.250 1.00 0.00 C ATOM 37 CG GLN A 3 -4.185 1.262 2.152 1.00 0.00 C ATOM 38 CD GLN A 3 -5.628 1.011 1.881 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.101 1.017 0.733 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.353 0.905 2.917 1.00 0.00 N ATOM 0 H GLN A 3 -5.409 3.075 -0.307 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.534 3.887 2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.574 1.941 0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.518 2.439 1.530 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.636 0.327 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.070 1.576 3.189 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.923 0.904 3.842 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.365 0.820 2.825 1.00 0.00 H new ATOM 49 N LYS A 4 -3.356 5.886 1.447 1.00 0.00 N ATOM 50 CA LYS A 4 -2.498 6.959 1.031 1.00 0.00 C ATOM 51 C LYS A 4 -1.293 7.055 1.927 1.00 0.00 C ATOM 52 O LYS A 4 -1.387 7.510 3.065 1.00 0.00 O ATOM 53 CB LYS A 4 -3.280 8.248 0.984 1.00 0.00 C ATOM 54 CG LYS A 4 -4.406 8.192 -0.025 1.00 0.00 C ATOM 55 CD LYS A 4 -5.042 9.534 -0.218 1.00 0.00 C ATOM 56 CE LYS A 4 -5.739 10.040 1.030 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.367 11.351 0.802 1.00 0.00 N ATOM 0 H LYS A 4 -3.943 6.089 2.256 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.127 6.758 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.689 8.460 1.972 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.609 9.070 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.022 7.830 -0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.158 7.477 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.279 10.252 -0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.764 9.475 -1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.497 9.321 1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.019 10.117 1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.835 11.668 1.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.639 12.042 0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.072 11.271 0.041 1.00 0.00 H new ATOM 71 N TRP A 5 -0.158 6.721 1.364 1.00 0.00 N ATOM 72 CA TRP A 5 1.099 6.578 2.098 1.00 0.00 C ATOM 73 C TRP A 5 0.892 5.529 3.224 1.00 0.00 C ATOM 74 O TRP A 5 0.120 4.580 3.022 1.00 0.00 O ATOM 75 CB TRP A 5 1.622 7.954 2.585 1.00 0.00 C ATOM 76 CG TRP A 5 3.017 7.945 3.194 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.079 7.114 2.882 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.489 8.812 4.225 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.160 7.440 3.650 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.832 8.475 4.479 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.905 9.847 4.951 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.598 9.140 5.434 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.662 10.507 5.898 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.996 10.151 6.130 1.00 0.00 C ATOM 0 H TRP A 5 -0.068 6.535 0.365 1.00 0.00 H new ATOM 0 HA TRP A 5 1.891 6.204 1.449 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.617 8.645 1.742 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.924 8.348 3.324 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.056 6.327 2.143 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.071 6.982 3.611 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.877 10.129 4.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.627 8.868 5.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.219 11.310 6.468 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.563 10.688 6.876 1.00 0.00 H new ATOM 95 N MET A 6 1.560 5.686 4.369 1.00 0.00 N ATOM 96 CA MET A 6 1.545 4.687 5.437 1.00 0.00 C ATOM 97 C MET A 6 0.151 4.385 5.967 1.00 0.00 C ATOM 98 O MET A 6 -0.426 5.134 6.762 1.00 0.00 O ATOM 99 CB MET A 6 2.514 5.077 6.569 1.00 0.00 C ATOM 100 CG MET A 6 2.249 6.440 7.199 1.00 0.00 C ATOM 101 SD MET A 6 3.434 6.856 8.483 1.00 0.00 S ATOM 102 CE MET A 6 2.779 8.418 9.046 1.00 0.00 C ATOM 0 H MET A 6 2.125 6.508 4.581 1.00 0.00 H new ATOM 0 HA MET A 6 1.894 3.756 4.991 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.464 4.317 7.348 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.531 5.065 6.177 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.277 7.205 6.423 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.244 6.451 7.621 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.503 8.901 9.702 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.582 9.060 8.188 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.851 8.248 9.592 1.00 0.00 H new ATOM 112 N TRP A 7 -0.359 3.257 5.537 1.00 0.00 N ATOM 113 CA TRP A 7 -1.691 2.758 5.930 1.00 0.00 C ATOM 114 C TRP A 7 -1.632 1.266 6.052 1.00 0.00 C ATOM 115 O TRP A 7 -0.696 0.650 5.570 1.00 0.00 O ATOM 116 CB TRP A 7 -2.775 3.094 4.881 1.00 0.00 C ATOM 117 CG TRP A 7 -3.342 4.485 4.904 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.669 5.645 4.870 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.728 4.840 4.908 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.532 6.711 4.880 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.800 6.243 4.899 1.00 0.00 C ATOM 122 CE3 TRP A 7 -5.913 4.107 4.925 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -5.996 6.926 4.907 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.108 4.791 4.931 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.134 6.190 4.922 1.00 0.00 C ATOM 0 H TRP A 7 0.133 2.637 4.894 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.954 3.239 6.872 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.354 2.917 3.891 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.598 2.391 5.008 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.593 5.728 4.839 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.262 7.694 4.874 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.895 3.027 4.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.026 8.006 4.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.037 4.241 4.943 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.087 6.697 4.927 1.00 0.00 H new ATOM 136 N THR A 8 -2.608 0.685 6.671 1.00 0.00 N ATOM 137 CA THR A 8 -2.674 -0.731 6.784 1.00 0.00 C ATOM 138 C THR A 8 -3.416 -1.318 5.573 1.00 0.00 C ATOM 139 O THR A 8 -4.448 -0.780 5.144 1.00 0.00 O ATOM 140 CB THR A 8 -3.356 -1.123 8.105 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.572 -0.364 8.266 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.433 -0.861 9.289 1.00 0.00 C ATOM 0 H THR A 8 -3.382 1.182 7.112 1.00 0.00 H new ATOM 0 HA THR A 8 -1.665 -1.143 6.793 1.00 0.00 H new ATOM 0 HB THR A 8 -3.586 -2.188 8.072 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.006 -0.616 9.108 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.937 -1.146 10.213 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.522 -1.448 9.177 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.180 0.199 9.325 1.00 0.00 H new ATOM 150 N CYS A 9 -2.894 -2.376 5.021 1.00 0.00 N ATOM 151 CA CYS A 9 -3.477 -3.000 3.853 1.00 0.00 C ATOM 152 C CYS A 9 -4.097 -4.347 4.205 1.00 0.00 C ATOM 153 O CYS A 9 -3.950 -4.835 5.332 1.00 0.00 O ATOM 154 CB CYS A 9 -2.422 -3.120 2.734 1.00 0.00 C ATOM 155 SG CYS A 9 -0.780 -3.730 3.290 1.00 0.00 S ATOM 0 H CYS A 9 -2.051 -2.836 5.364 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.285 -2.370 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.803 -3.792 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.293 -2.143 2.268 1.00 0.00 H new ATOM 160 N ASP A 10 -4.804 -4.932 3.267 1.00 0.00 N ATOM 161 CA ASP A 10 -5.464 -6.208 3.478 1.00 0.00 C ATOM 162 C ASP A 10 -5.014 -7.151 2.404 1.00 0.00 C ATOM 163 O ASP A 10 -4.109 -6.824 1.643 1.00 0.00 O ATOM 164 CB ASP A 10 -7.002 -6.078 3.429 1.00 0.00 C ATOM 165 CG ASP A 10 -7.602 -5.273 4.560 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.774 -5.827 5.668 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.932 -4.080 4.364 1.00 0.00 O ATOM 0 H ASP A 10 -4.941 -4.541 2.335 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.197 -6.578 4.468 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.285 -5.617 2.483 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.438 -7.077 3.440 1.00 0.00 H new ATOM 172 N SER A 11 -5.622 -8.304 2.320 1.00 0.00 N ATOM 173 CA SER A 11 -5.260 -9.240 1.296 1.00 0.00 C ATOM 174 C SER A 11 -5.916 -8.793 -0.011 1.00 0.00 C ATOM 175 O SER A 11 -5.287 -8.775 -1.062 1.00 0.00 O ATOM 176 CB SER A 11 -5.673 -10.669 1.696 1.00 0.00 C ATOM 177 OG SER A 11 -5.094 -11.652 0.837 1.00 0.00 O ATOM 0 H SER A 11 -6.366 -8.614 2.945 1.00 0.00 H new ATOM 0 HA SER A 11 -4.179 -9.260 1.160 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.367 -10.861 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.759 -10.755 1.665 1.00 0.00 H new ATOM 0 HG SER A 11 -5.378 -12.545 1.124 1.00 0.00 H new ATOM 183 N GLU A 12 -7.170 -8.398 0.074 1.00 0.00 N ATOM 184 CA GLU A 12 -7.877 -7.883 -1.083 1.00 0.00 C ATOM 185 C GLU A 12 -7.598 -6.404 -1.281 1.00 0.00 C ATOM 186 O GLU A 12 -7.453 -5.940 -2.418 1.00 0.00 O ATOM 187 CB GLU A 12 -9.373 -8.116 -0.952 1.00 0.00 C ATOM 188 CG GLU A 12 -9.800 -9.569 -1.089 1.00 0.00 C ATOM 189 CD GLU A 12 -9.481 -10.138 -2.452 1.00 0.00 C ATOM 190 OE1 GLU A 12 -10.317 -10.026 -3.374 1.00 0.00 O ATOM 191 OE2 GLU A 12 -8.397 -10.699 -2.641 1.00 0.00 O ATOM 0 H GLU A 12 -7.721 -8.423 0.932 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.514 -8.423 -1.957 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.702 -7.744 0.018 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.887 -7.526 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.302 -10.165 -0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.872 -9.648 -0.907 1.00 0.00 H new ATOM 198 N ARG A 13 -7.503 -5.670 -0.175 1.00 0.00 N ATOM 199 CA ARG A 13 -7.283 -4.232 -0.229 1.00 0.00 C ATOM 200 C ARG A 13 -5.831 -3.946 -0.533 1.00 0.00 C ATOM 201 O ARG A 13 -4.938 -4.228 0.284 1.00 0.00 O ATOM 202 CB ARG A 13 -7.679 -3.552 1.079 1.00 0.00 C ATOM 203 CG ARG A 13 -7.674 -2.025 1.030 1.00 0.00 C ATOM 204 CD ARG A 13 -8.732 -1.481 0.080 1.00 0.00 C ATOM 205 NE ARG A 13 -10.081 -1.925 0.451 1.00 0.00 N ATOM 206 CZ ARG A 13 -11.229 -1.374 0.036 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.218 -0.382 -0.849 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.383 -1.822 0.518 1.00 0.00 N ATOM 0 H ARG A 13 -7.575 -6.050 0.769 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.913 -3.828 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.676 -3.890 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.997 -3.879 1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.848 -1.630 2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.691 -1.676 0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.695 -0.392 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.509 -1.806 -0.936 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.150 -2.724 1.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.332 -0.036 -1.216 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.096 0.033 -1.161 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.391 -2.581 1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.261 -1.407 0.207 1.00 0.00 H new ATOM 222 N LYS A 14 -5.602 -3.410 -1.687 1.00 0.00 N ATOM 223 CA LYS A 14 -4.274 -3.107 -2.143 1.00 0.00 C ATOM 224 C LYS A 14 -3.998 -1.639 -1.899 1.00 0.00 C ATOM 225 O LYS A 14 -4.935 -0.855 -1.679 1.00 0.00 O ATOM 226 CB LYS A 14 -4.161 -3.472 -3.619 1.00 0.00 C ATOM 227 CG LYS A 14 -4.606 -4.904 -3.875 1.00 0.00 C ATOM 228 CD LYS A 14 -4.622 -5.268 -5.340 1.00 0.00 C ATOM 229 CE LYS A 14 -5.310 -6.613 -5.538 1.00 0.00 C ATOM 230 NZ LYS A 14 -6.733 -6.582 -5.091 1.00 0.00 N ATOM 0 H LYS A 14 -6.336 -3.165 -2.351 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.529 -3.686 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.770 -2.789 -4.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.130 -3.346 -3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.940 -5.585 -3.345 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.604 -5.047 -3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.143 -4.497 -5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.602 -5.312 -5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.266 -6.891 -6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.772 -7.381 -4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.237 -7.404 -5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.771 -6.613 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.184 -5.708 -5.428 1.00 0.00 H new ATOM 244 N CYS A 15 -2.759 -1.268 -1.918 1.00 0.00 N ATOM 245 CA CYS A 15 -2.383 0.084 -1.611 1.00 0.00 C ATOM 246 C CYS A 15 -2.472 0.965 -2.857 1.00 0.00 C ATOM 247 O CYS A 15 -1.867 0.650 -3.900 1.00 0.00 O ATOM 248 CB CYS A 15 -0.977 0.107 -1.019 1.00 0.00 C ATOM 249 SG CYS A 15 -0.711 -1.141 0.299 1.00 0.00 S ATOM 0 H CYS A 15 -1.979 -1.885 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.076 0.487 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.254 -0.061 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.780 1.099 -0.613 1.00 0.00 H new ATOM 254 N CYS A 16 -3.223 2.065 -2.734 1.00 0.00 N ATOM 255 CA CYS A 16 -3.456 3.024 -3.828 1.00 0.00 C ATOM 256 C CYS A 16 -2.151 3.597 -4.357 1.00 0.00 C ATOM 257 O CYS A 16 -1.119 3.477 -3.709 1.00 0.00 O ATOM 258 CB CYS A 16 -4.304 4.188 -3.326 1.00 0.00 C ATOM 259 SG CYS A 16 -5.938 3.741 -2.669 1.00 0.00 S ATOM 0 H CYS A 16 -3.692 2.320 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.964 2.484 -4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.749 4.709 -2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.442 4.894 -4.145 1.00 0.00 H new ATOM 264 N GLU A 17 -2.210 4.215 -5.557 1.00 0.00 N ATOM 265 CA GLU A 17 -1.066 4.886 -6.194 1.00 0.00 C ATOM 266 C GLU A 17 0.057 3.927 -6.575 1.00 0.00 C ATOM 267 O GLU A 17 1.145 4.358 -7.013 1.00 0.00 O ATOM 268 CB GLU A 17 -0.547 5.973 -5.284 1.00 0.00 C ATOM 269 CG GLU A 17 -1.480 7.157 -5.122 1.00 0.00 C ATOM 270 CD GLU A 17 -1.683 7.914 -6.404 1.00 0.00 C ATOM 271 OE1 GLU A 17 -2.489 7.487 -7.263 1.00 0.00 O ATOM 272 OE2 GLU A 17 -1.029 8.954 -6.591 1.00 0.00 O ATOM 0 H GLU A 17 -3.064 4.260 -6.113 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.425 5.319 -7.127 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.351 5.544 -4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.407 6.329 -5.672 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.445 6.807 -4.755 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.077 7.831 -4.366 1.00 0.00 H new ATOM 279 N GLY A 18 -0.217 2.659 -6.453 1.00 0.00 N ATOM 280 CA GLY A 18 0.760 1.657 -6.718 1.00 0.00 C ATOM 281 C GLY A 18 1.767 1.612 -5.610 1.00 0.00 C ATOM 282 O GLY A 18 2.976 1.654 -5.848 1.00 0.00 O ATOM 0 H GLY A 18 -1.126 2.297 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.277 0.685 -6.820 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.259 1.866 -7.664 1.00 0.00 H new ATOM 286 N MET A 19 1.283 1.585 -4.392 1.00 0.00 N ATOM 287 CA MET A 19 2.160 1.539 -3.250 1.00 0.00 C ATOM 288 C MET A 19 2.339 0.106 -2.811 1.00 0.00 C ATOM 289 O MET A 19 1.544 -0.761 -3.173 1.00 0.00 O ATOM 290 CB MET A 19 1.655 2.424 -2.103 1.00 0.00 C ATOM 291 CG MET A 19 1.603 3.903 -2.457 1.00 0.00 C ATOM 292 SD MET A 19 1.138 4.953 -1.074 1.00 0.00 S ATOM 293 CE MET A 19 1.111 6.552 -1.884 1.00 0.00 C ATOM 0 H MET A 19 0.288 1.594 -4.167 1.00 0.00 H new ATOM 0 HA MET A 19 3.130 1.942 -3.541 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.658 2.093 -1.811 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.303 2.288 -1.237 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.579 4.215 -2.828 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.892 4.050 -3.270 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.300 7.335 -1.150 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.882 6.583 -2.654 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.135 6.712 -2.341 1.00 0.00 H new ATOM 303 N VAL A 20 3.364 -0.146 -2.058 1.00 0.00 N ATOM 304 CA VAL A 20 3.688 -1.498 -1.663 1.00 0.00 C ATOM 305 C VAL A 20 3.079 -1.863 -0.302 1.00 0.00 C ATOM 306 O VAL A 20 3.263 -1.142 0.695 1.00 0.00 O ATOM 307 CB VAL A 20 5.237 -1.747 -1.708 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.999 -0.675 -0.952 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.602 -3.127 -1.181 1.00 0.00 C ATOM 0 H VAL A 20 4.000 0.566 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 20 3.232 -2.169 -2.391 1.00 0.00 H new ATOM 0 HB VAL A 20 5.531 -1.697 -2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.068 -0.882 -1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.795 0.299 -1.397 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.682 -0.671 0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.683 -3.261 -1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.270 -3.221 -0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.115 -3.889 -1.789 1.00 0.00 H new ATOM 319 N CYS A 21 2.335 -2.960 -0.286 1.00 0.00 N ATOM 320 CA CYS A 21 1.719 -3.481 0.923 1.00 0.00 C ATOM 321 C CYS A 21 2.776 -4.188 1.749 1.00 0.00 C ATOM 322 O CYS A 21 3.601 -4.945 1.219 1.00 0.00 O ATOM 323 CB CYS A 21 0.550 -4.435 0.573 1.00 0.00 C ATOM 324 SG CYS A 21 -0.318 -5.229 1.996 1.00 0.00 S ATOM 0 H CYS A 21 2.141 -3.517 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 21 1.303 -2.659 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.185 -3.876 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.934 -5.223 -0.075 1.00 0.00 H new ATOM 329 N ARG A 22 2.771 -3.909 3.017 1.00 0.00 N ATOM 330 CA ARG A 22 3.720 -4.428 3.963 1.00 0.00 C ATOM 331 C ARG A 22 3.055 -4.183 5.310 1.00 0.00 C ATOM 332 O ARG A 22 1.821 -4.266 5.390 1.00 0.00 O ATOM 333 CB ARG A 22 5.044 -3.635 3.818 1.00 0.00 C ATOM 334 CG ARG A 22 6.285 -4.321 4.394 1.00 0.00 C ATOM 335 CD ARG A 22 6.681 -5.549 3.588 1.00 0.00 C ATOM 336 NE ARG A 22 7.162 -5.206 2.238 1.00 0.00 N ATOM 337 CZ ARG A 22 7.167 -6.043 1.186 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.622 -7.249 1.291 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.708 -5.659 0.030 1.00 0.00 N ATOM 0 H ARG A 22 2.080 -3.290 3.441 1.00 0.00 H new ATOM 0 HA ARG A 22 3.968 -5.481 3.827 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.216 -3.438 2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.924 -2.668 4.306 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.115 -3.615 4.411 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.093 -4.611 5.427 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.461 -6.094 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.824 -6.218 3.506 1.00 0.00 H new ATOM 0 HE ARG A 22 7.518 -4.262 2.091 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.198 -7.542 2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.627 -7.882 0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.119 -4.729 -0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.711 -6.295 -0.768 1.00 0.00 H new ATOM 353 N LEU A 23 3.806 -3.895 6.349 1.00 0.00 N ATOM 354 CA LEU A 23 3.211 -3.561 7.650 1.00 0.00 C ATOM 355 C LEU A 23 2.399 -2.283 7.497 1.00 0.00 C ATOM 356 O LEU A 23 1.338 -2.112 8.108 1.00 0.00 O ATOM 357 CB LEU A 23 4.283 -3.383 8.722 1.00 0.00 C ATOM 358 CG LEU A 23 5.185 -4.586 8.980 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.189 -4.259 10.056 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.368 -5.809 9.369 1.00 0.00 C ATOM 0 H LEU A 23 4.826 -3.882 6.332 1.00 0.00 H new ATOM 0 HA LEU A 23 2.566 -4.380 7.969 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.911 -2.538 8.441 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.791 -3.117 9.658 1.00 0.00 H new ATOM 0 HG LEU A 23 5.718 -4.818 8.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.828 -5.124 10.233 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.801 -3.415 9.738 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.665 -4.001 10.976 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.036 -6.651 9.547 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.803 -5.596 10.277 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.678 -6.057 8.562 1.00 0.00 H new ATOM 372 N TRP A 24 2.902 -1.416 6.657 1.00 0.00 N ATOM 373 CA TRP A 24 2.230 -0.222 6.230 1.00 0.00 C ATOM 374 C TRP A 24 2.481 -0.048 4.762 1.00 0.00 C ATOM 375 O TRP A 24 3.557 -0.397 4.279 1.00 0.00 O ATOM 376 CB TRP A 24 2.721 1.028 6.984 1.00 0.00 C ATOM 377 CG TRP A 24 2.158 1.180 8.354 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.972 1.754 8.687 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.762 0.770 9.572 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.793 1.713 10.046 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.884 1.111 10.613 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.957 0.142 9.874 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.176 0.840 11.945 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.254 -0.130 11.194 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.364 0.219 12.216 1.00 0.00 C ATOM 0 H TRP A 24 3.825 -1.529 6.238 1.00 0.00 H new ATOM 0 HA TRP A 24 1.167 -0.329 6.444 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.808 0.992 7.053 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.468 1.913 6.400 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.272 2.180 7.984 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.018 2.071 10.550 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.647 -0.131 9.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.491 1.110 12.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.185 -0.618 11.441 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.621 -0.007 13.240 1.00 0.00 H new ATOM 396 N CYS A 25 1.484 0.405 4.046 1.00 0.00 N ATOM 397 CA CYS A 25 1.642 0.762 2.658 1.00 0.00 C ATOM 398 C CYS A 25 2.530 1.958 2.614 1.00 0.00 C ATOM 399 O CYS A 25 2.355 2.862 3.413 1.00 0.00 O ATOM 400 CB CYS A 25 0.302 1.145 2.030 1.00 0.00 C ATOM 401 SG CYS A 25 -0.960 -0.156 2.060 1.00 0.00 S ATOM 0 H CYS A 25 0.540 0.537 4.408 1.00 0.00 H new ATOM 0 HA CYS A 25 2.053 -0.085 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.088 2.020 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.474 1.439 0.995 1.00 0.00 H new ATOM 406 N LYS A 26 3.509 1.937 1.756 1.00 0.00 N ATOM 407 CA LYS A 26 4.412 3.047 1.585 1.00 0.00 C ATOM 408 C LYS A 26 4.642 3.241 0.115 1.00 0.00 C ATOM 409 O LYS A 26 4.479 2.290 -0.675 1.00 0.00 O ATOM 410 CB LYS A 26 5.740 2.802 2.308 1.00 0.00 C ATOM 411 CG LYS A 26 5.620 2.712 3.831 1.00 0.00 C ATOM 412 CD LYS A 26 6.928 2.269 4.475 1.00 0.00 C ATOM 413 CE LYS A 26 8.017 3.320 4.340 1.00 0.00 C ATOM 414 NZ LYS A 26 7.795 4.476 5.229 1.00 0.00 N ATOM 0 H LYS A 26 3.708 1.143 1.148 1.00 0.00 H new ATOM 0 HA LYS A 26 3.971 3.944 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.178 1.877 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.431 3.606 2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.328 3.683 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.829 2.009 4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.758 2.057 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.262 1.340 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.983 2.870 4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.061 3.663 3.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.597 5.133 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.919 4.964 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.712 4.147 6.212 1.00 0.00 H new