USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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= -1.86 K(o=-1.9,f=-2.9!) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.108) USER MOD Single : A 6 MET CE :methyl -146:sc= 0 (180deg=-0.824) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0241 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -125:sc= 0 (180deg=-0.291) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.741 3.739 -0.153 1.00 0.00 N ATOM 23 CA CYS A 2 -7.332 3.865 -0.457 1.00 0.00 C ATOM 24 C CYS A 2 -6.454 4.275 0.722 1.00 0.00 C ATOM 25 O CYS A 2 -6.844 5.042 1.616 1.00 0.00 O ATOM 26 CB CYS A 2 -7.102 4.769 -1.662 1.00 0.00 C ATOM 27 SG CYS A 2 -7.657 4.046 -3.232 1.00 0.00 S ATOM 0 HA CYS A 2 -7.009 2.854 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.624 5.713 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.039 5.000 -1.734 1.00 0.00 H new ATOM 32 N GLN A 3 -5.263 3.778 0.675 1.00 0.00 N ATOM 33 CA GLN A 3 -4.258 3.974 1.679 1.00 0.00 C ATOM 34 C GLN A 3 -3.511 5.250 1.367 1.00 0.00 C ATOM 35 O GLN A 3 -2.788 5.299 0.379 1.00 0.00 O ATOM 36 CB GLN A 3 -3.272 2.775 1.618 1.00 0.00 C ATOM 37 CG GLN A 3 -3.751 1.439 2.237 1.00 0.00 C ATOM 38 CD GLN A 3 -5.107 0.997 1.767 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.239 0.319 0.760 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.119 1.341 2.518 1.00 0.00 N ATOM 0 H GLN A 3 -4.944 3.196 -0.099 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.707 4.041 2.670 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.023 2.594 0.572 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.350 3.069 2.119 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.025 0.661 2.001 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.769 1.540 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.966 1.909 3.352 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.062 1.042 2.271 1.00 0.00 H new ATOM 49 N LYS A 4 -3.736 6.298 2.151 1.00 0.00 N ATOM 50 CA LYS A 4 -3.007 7.553 1.913 1.00 0.00 C ATOM 51 C LYS A 4 -1.650 7.423 2.555 1.00 0.00 C ATOM 52 O LYS A 4 -1.537 7.495 3.788 1.00 0.00 O ATOM 53 CB LYS A 4 -3.706 8.790 2.541 1.00 0.00 C ATOM 54 CG LYS A 4 -5.114 9.132 2.052 1.00 0.00 C ATOM 55 CD LYS A 4 -6.168 8.175 2.573 1.00 0.00 C ATOM 56 CE LYS A 4 -7.562 8.595 2.151 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.729 8.584 0.688 1.00 0.00 N ATOM 0 H LYS A 4 -4.392 6.314 2.932 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.958 7.709 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.753 8.638 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.070 9.659 2.369 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.365 10.146 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.127 9.121 0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.963 7.170 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.114 8.131 3.661 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.294 7.925 2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.768 9.596 2.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.732 8.728 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.161 9.347 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.412 7.669 0.309 1.00 0.00 H new ATOM 71 N TRP A 5 -0.628 7.337 1.734 1.00 0.00 N ATOM 72 CA TRP A 5 0.723 7.065 2.200 1.00 0.00 C ATOM 73 C TRP A 5 0.703 5.823 3.145 1.00 0.00 C ATOM 74 O TRP A 5 0.015 4.834 2.847 1.00 0.00 O ATOM 75 CB TRP A 5 1.356 8.344 2.831 1.00 0.00 C ATOM 76 CG TRP A 5 2.814 8.201 3.231 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.777 7.437 2.619 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.452 8.821 4.346 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.962 7.554 3.293 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.796 8.400 4.350 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.019 9.696 5.336 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.706 8.826 5.310 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.922 10.121 6.290 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.252 9.685 6.269 1.00 0.00 C ATOM 0 H TRP A 5 -0.704 7.453 0.723 1.00 0.00 H new ATOM 0 HA TRP A 5 1.373 6.809 1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.268 9.165 2.120 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.778 8.622 3.712 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.622 6.834 1.737 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.832 7.083 3.044 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.995 10.037 5.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.733 8.491 5.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.597 10.800 7.064 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.935 10.036 7.029 1.00 0.00 H new ATOM 95 N MET A 6 1.411 5.887 4.257 1.00 0.00 N ATOM 96 CA MET A 6 1.539 4.769 5.161 1.00 0.00 C ATOM 97 C MET A 6 0.230 4.386 5.831 1.00 0.00 C ATOM 98 O MET A 6 -0.246 5.061 6.747 1.00 0.00 O ATOM 99 CB MET A 6 2.675 4.977 6.188 1.00 0.00 C ATOM 100 CG MET A 6 2.561 6.217 7.062 1.00 0.00 C ATOM 101 SD MET A 6 3.883 6.308 8.283 1.00 0.00 S ATOM 102 CE MET A 6 3.450 7.828 9.133 1.00 0.00 C ATOM 0 H MET A 6 1.914 6.722 4.556 1.00 0.00 H new ATOM 0 HA MET A 6 1.818 3.918 4.540 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.717 4.102 6.836 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.622 5.021 5.650 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.587 7.107 6.433 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.597 6.214 7.571 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.359 8.342 9.446 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.882 8.472 8.461 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.845 7.595 10.009 1.00 0.00 H new ATOM 112 N TRP A 7 -0.345 3.305 5.353 1.00 0.00 N ATOM 113 CA TRP A 7 -1.593 2.713 5.919 1.00 0.00 C ATOM 114 C TRP A 7 -1.462 1.206 5.935 1.00 0.00 C ATOM 115 O TRP A 7 -0.471 0.682 5.468 1.00 0.00 O ATOM 116 CB TRP A 7 -2.859 3.087 5.106 1.00 0.00 C ATOM 117 CG TRP A 7 -3.489 4.432 5.373 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.867 5.606 5.558 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.893 4.724 5.424 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.773 6.615 5.750 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.023 6.102 5.668 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.046 3.955 5.295 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.255 6.726 5.785 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.272 4.576 5.408 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.365 5.953 5.651 1.00 0.00 C ATOM 0 H TRP A 7 0.023 2.789 4.554 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.712 3.117 6.924 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.604 3.040 4.047 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.613 2.321 5.287 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.795 5.738 5.556 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.543 7.593 5.926 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.982 2.893 5.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.330 7.786 5.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.175 3.992 5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.340 6.410 5.734 1.00 0.00 H new ATOM 136 N THR A 8 -2.438 0.515 6.455 1.00 0.00 N ATOM 137 CA THR A 8 -2.395 -0.925 6.487 1.00 0.00 C ATOM 138 C THR A 8 -3.170 -1.546 5.315 1.00 0.00 C ATOM 139 O THR A 8 -4.189 -0.997 4.858 1.00 0.00 O ATOM 140 CB THR A 8 -2.911 -1.440 7.834 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.044 -0.647 8.248 1.00 0.00 O ATOM 142 CG2 THR A 8 -1.819 -1.374 8.887 1.00 0.00 C ATOM 0 H THR A 8 -3.277 0.925 6.865 1.00 0.00 H new ATOM 0 HA THR A 8 -1.356 -1.234 6.374 1.00 0.00 H new ATOM 0 HB THR A 8 -3.215 -2.481 7.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.377 -0.976 9.109 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.206 -1.744 9.836 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.975 -1.989 8.575 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.491 -0.341 9.007 1.00 0.00 H new ATOM 150 N CYS A 9 -2.702 -2.671 4.833 1.00 0.00 N ATOM 151 CA CYS A 9 -3.302 -3.332 3.693 1.00 0.00 C ATOM 152 C CYS A 9 -3.718 -4.761 4.036 1.00 0.00 C ATOM 153 O CYS A 9 -3.429 -5.265 5.141 1.00 0.00 O ATOM 154 CB CYS A 9 -2.314 -3.345 2.551 1.00 0.00 C ATOM 155 SG CYS A 9 -0.725 -4.100 2.994 1.00 0.00 S ATOM 0 H CYS A 9 -1.893 -3.158 5.219 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.199 -2.783 3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.746 -3.888 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.143 -2.322 2.215 1.00 0.00 H new ATOM 160 N ASP A 10 -4.367 -5.413 3.091 1.00 0.00 N ATOM 161 CA ASP A 10 -4.893 -6.763 3.245 1.00 0.00 C ATOM 162 C ASP A 10 -4.729 -7.459 1.921 1.00 0.00 C ATOM 163 O ASP A 10 -3.957 -7.005 1.082 1.00 0.00 O ATOM 164 CB ASP A 10 -6.400 -6.740 3.617 1.00 0.00 C ATOM 165 CG ASP A 10 -6.691 -6.152 4.973 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.670 -6.901 5.975 1.00 0.00 O ATOM 167 OD2 ASP A 10 -6.942 -4.941 5.069 1.00 0.00 O ATOM 0 H ASP A 10 -4.550 -5.012 2.171 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.357 -7.276 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.941 -6.169 2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.787 -7.759 3.584 1.00 0.00 H new ATOM 172 N SER A 11 -5.424 -8.544 1.723 1.00 0.00 N ATOM 173 CA SER A 11 -5.397 -9.222 0.455 1.00 0.00 C ATOM 174 C SER A 11 -6.222 -8.406 -0.564 1.00 0.00 C ATOM 175 O SER A 11 -5.724 -8.011 -1.622 1.00 0.00 O ATOM 176 CB SER A 11 -5.955 -10.627 0.645 1.00 0.00 C ATOM 177 OG SER A 11 -5.278 -11.275 1.719 1.00 0.00 O ATOM 0 H SER A 11 -6.019 -8.981 2.427 1.00 0.00 H new ATOM 0 HA SER A 11 -4.380 -9.308 0.072 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.024 -10.578 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.835 -11.203 -0.273 1.00 0.00 H new ATOM 0 HG SER A 11 -5.642 -12.177 1.838 1.00 0.00 H new ATOM 183 N GLU A 12 -7.454 -8.095 -0.192 1.00 0.00 N ATOM 184 CA GLU A 12 -8.338 -7.292 -1.026 1.00 0.00 C ATOM 185 C GLU A 12 -7.977 -5.829 -0.932 1.00 0.00 C ATOM 186 O GLU A 12 -8.215 -5.042 -1.861 1.00 0.00 O ATOM 187 CB GLU A 12 -9.783 -7.490 -0.602 1.00 0.00 C ATOM 188 CG GLU A 12 -10.322 -8.860 -0.910 1.00 0.00 C ATOM 189 CD GLU A 12 -10.363 -9.098 -2.383 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.255 -8.544 -3.060 1.00 0.00 O ATOM 191 OE2 GLU A 12 -9.498 -9.829 -2.906 1.00 0.00 O ATOM 0 H GLU A 12 -7.869 -8.390 0.692 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.219 -7.617 -2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.866 -7.309 0.470 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.404 -6.745 -1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.699 -9.616 -0.433 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.324 -8.963 -0.493 1.00 0.00 H new ATOM 198 N ARG A 13 -7.404 -5.456 0.176 1.00 0.00 N ATOM 199 CA ARG A 13 -7.026 -4.097 0.376 1.00 0.00 C ATOM 200 C ARG A 13 -5.653 -3.892 -0.183 1.00 0.00 C ATOM 201 O ARG A 13 -4.659 -4.286 0.422 1.00 0.00 O ATOM 202 CB ARG A 13 -7.028 -3.724 1.839 1.00 0.00 C ATOM 203 CG ARG A 13 -6.879 -2.245 2.081 1.00 0.00 C ATOM 204 CD ARG A 13 -8.117 -1.481 1.640 1.00 0.00 C ATOM 205 NE ARG A 13 -9.329 -1.954 2.322 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.332 -1.176 2.738 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.254 0.129 2.604 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.413 -1.709 3.288 1.00 0.00 N ATOM 0 H ARG A 13 -7.190 -6.080 0.954 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.752 -3.462 -0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.958 -4.067 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.216 -4.250 2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.697 -2.065 3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.009 -1.873 1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.979 -0.419 1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.243 -1.586 0.562 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.411 -2.956 2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.426 0.550 2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.021 0.721 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.484 -2.721 3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.174 -1.108 3.603 1.00 0.00 H new ATOM 222 N LYS A 14 -5.607 -3.298 -1.309 1.00 0.00 N ATOM 223 CA LYS A 14 -4.373 -3.052 -1.981 1.00 0.00 C ATOM 224 C LYS A 14 -4.073 -1.588 -1.951 1.00 0.00 C ATOM 225 O LYS A 14 -4.939 -0.755 -2.256 1.00 0.00 O ATOM 226 CB LYS A 14 -4.365 -3.619 -3.408 1.00 0.00 C ATOM 227 CG LYS A 14 -5.518 -3.183 -4.294 1.00 0.00 C ATOM 228 CD LYS A 14 -5.355 -3.748 -5.690 1.00 0.00 C ATOM 229 CE LYS A 14 -6.521 -3.379 -6.583 1.00 0.00 C ATOM 230 NZ LYS A 14 -6.346 -3.882 -7.955 1.00 0.00 N ATOM 0 H LYS A 14 -6.431 -2.960 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.579 -3.580 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.431 -3.330 -3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.368 -4.707 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.462 -3.521 -3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.560 -2.095 -4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.429 -3.375 -6.128 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.267 -4.833 -5.636 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.442 -3.784 -6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.631 -2.295 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.166 -3.607 -8.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.481 -3.476 -8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.267 -4.919 -7.937 1.00 0.00 H new ATOM 244 N CYS A 15 -2.870 -1.285 -1.563 1.00 0.00 N ATOM 245 CA CYS A 15 -2.415 0.061 -1.375 1.00 0.00 C ATOM 246 C CYS A 15 -2.464 0.832 -2.690 1.00 0.00 C ATOM 247 O CYS A 15 -1.788 0.473 -3.664 1.00 0.00 O ATOM 248 CB CYS A 15 -1.005 0.013 -0.854 1.00 0.00 C ATOM 249 SG CYS A 15 -0.723 -1.298 0.389 1.00 0.00 S ATOM 0 H CYS A 15 -2.158 -1.987 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.062 0.573 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.323 -0.140 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.757 0.979 -0.413 1.00 0.00 H new ATOM 254 N CYS A 16 -3.257 1.875 -2.711 1.00 0.00 N ATOM 255 CA CYS A 16 -3.463 2.660 -3.916 1.00 0.00 C ATOM 256 C CYS A 16 -2.220 3.448 -4.311 1.00 0.00 C ATOM 257 O CYS A 16 -1.319 3.637 -3.496 1.00 0.00 O ATOM 258 CB CYS A 16 -4.688 3.559 -3.777 1.00 0.00 C ATOM 259 SG CYS A 16 -6.255 2.623 -3.586 1.00 0.00 S ATOM 0 H CYS A 16 -3.779 2.207 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.654 1.962 -4.731 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.555 4.212 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.761 4.201 -4.655 1.00 0.00 H new ATOM 264 N GLU A 17 -2.170 3.840 -5.594 1.00 0.00 N ATOM 265 CA GLU A 17 -1.053 4.570 -6.210 1.00 0.00 C ATOM 266 C GLU A 17 0.155 3.615 -6.389 1.00 0.00 C ATOM 267 O GLU A 17 1.294 4.029 -6.641 1.00 0.00 O ATOM 268 CB GLU A 17 -0.705 5.863 -5.414 1.00 0.00 C ATOM 269 CG GLU A 17 0.241 6.822 -6.131 1.00 0.00 C ATOM 270 CD GLU A 17 0.466 8.103 -5.373 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.392 9.011 -5.450 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.509 8.241 -4.709 1.00 0.00 O ATOM 0 H GLU A 17 -2.928 3.652 -6.250 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.348 4.914 -7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.630 6.392 -5.185 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.257 5.577 -4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.199 6.327 -6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.164 7.055 -7.116 1.00 0.00 H new ATOM 279 N GLY A 18 -0.137 2.322 -6.316 1.00 0.00 N ATOM 280 CA GLY A 18 0.872 1.305 -6.493 1.00 0.00 C ATOM 281 C GLY A 18 1.851 1.281 -5.353 1.00 0.00 C ATOM 282 O GLY A 18 3.078 1.287 -5.559 1.00 0.00 O ATOM 0 H GLY A 18 -1.073 1.959 -6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.393 0.330 -6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.406 1.482 -7.426 1.00 0.00 H new ATOM 286 N MET A 19 1.334 1.259 -4.154 1.00 0.00 N ATOM 287 CA MET A 19 2.168 1.240 -2.983 1.00 0.00 C ATOM 288 C MET A 19 2.351 -0.187 -2.528 1.00 0.00 C ATOM 289 O MET A 19 1.492 -1.034 -2.785 1.00 0.00 O ATOM 290 CB MET A 19 1.580 2.104 -1.861 1.00 0.00 C ATOM 291 CG MET A 19 1.492 3.578 -2.196 1.00 0.00 C ATOM 292 SD MET A 19 0.911 4.577 -0.815 1.00 0.00 S ATOM 293 CE MET A 19 0.886 6.201 -1.575 1.00 0.00 C ATOM 0 H MET A 19 0.332 1.254 -3.962 1.00 0.00 H new ATOM 0 HA MET A 19 3.139 1.666 -3.235 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.582 1.737 -1.620 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.190 1.982 -0.966 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.474 3.934 -2.507 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.820 3.713 -3.044 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.485 6.890 -0.980 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.299 6.138 -2.582 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.141 6.563 -1.626 1.00 0.00 H new ATOM 303 N VAL A 20 3.451 -0.459 -1.870 1.00 0.00 N ATOM 304 CA VAL A 20 3.769 -1.808 -1.459 1.00 0.00 C ATOM 305 C VAL A 20 2.983 -2.190 -0.202 1.00 0.00 C ATOM 306 O VAL A 20 2.894 -1.415 0.751 1.00 0.00 O ATOM 307 CB VAL A 20 5.311 -2.021 -1.268 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.891 -1.149 -0.156 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.648 -3.493 -1.050 1.00 0.00 C ATOM 0 H VAL A 20 4.146 0.239 -1.605 1.00 0.00 H new ATOM 0 HA VAL A 20 3.464 -2.477 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 20 5.785 -1.701 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.961 -1.337 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.725 -0.098 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.401 -1.389 0.788 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.725 -3.605 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.136 -3.855 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.324 -4.072 -1.915 1.00 0.00 H new ATOM 319 N CYS A 21 2.383 -3.350 -0.239 1.00 0.00 N ATOM 320 CA CYS A 21 1.598 -3.852 0.861 1.00 0.00 C ATOM 321 C CYS A 21 2.500 -4.528 1.858 1.00 0.00 C ATOM 322 O CYS A 21 3.060 -5.610 1.596 1.00 0.00 O ATOM 323 CB CYS A 21 0.593 -4.847 0.358 1.00 0.00 C ATOM 324 SG CYS A 21 -0.505 -5.573 1.627 1.00 0.00 S ATOM 0 H CYS A 21 2.425 -3.980 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 21 1.080 -3.019 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.026 -4.362 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.127 -5.656 -0.140 1.00 0.00 H new ATOM 329 N ARG A 22 2.666 -3.886 2.964 1.00 0.00 N ATOM 330 CA ARG A 22 3.480 -4.329 4.037 1.00 0.00 C ATOM 331 C ARG A 22 2.785 -3.920 5.325 1.00 0.00 C ATOM 332 O ARG A 22 1.550 -3.828 5.351 1.00 0.00 O ATOM 333 CB ARG A 22 4.825 -3.638 3.921 1.00 0.00 C ATOM 334 CG ARG A 22 5.762 -4.150 2.843 1.00 0.00 C ATOM 335 CD ARG A 22 5.974 -5.660 2.917 1.00 0.00 C ATOM 336 NE ARG A 22 6.407 -6.113 4.243 1.00 0.00 N ATOM 337 CZ ARG A 22 6.067 -7.293 4.784 1.00 0.00 C ATOM 338 NH1 ARG A 22 5.357 -8.175 4.077 1.00 0.00 N ATOM 339 NH2 ARG A 22 6.453 -7.594 6.011 1.00 0.00 N ATOM 0 H ARG A 22 2.212 -2.992 3.151 1.00 0.00 H new ATOM 0 HA ARG A 22 3.630 -5.408 4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.649 -2.577 3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.334 -3.720 4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.359 -3.891 1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.725 -3.647 2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.045 -6.165 2.652 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.719 -5.954 2.178 1.00 0.00 H new ATOM 0 HE ARG A 22 7.004 -5.492 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.072 -7.953 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.100 -9.071 4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.010 -6.929 6.548 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.194 -8.491 6.421 1.00 0.00 H new ATOM 353 N LEU A 23 3.554 -3.684 6.384 1.00 0.00 N ATOM 354 CA LEU A 23 2.994 -3.205 7.658 1.00 0.00 C ATOM 355 C LEU A 23 2.372 -1.851 7.419 1.00 0.00 C ATOM 356 O LEU A 23 1.333 -1.508 7.982 1.00 0.00 O ATOM 357 CB LEU A 23 4.081 -3.076 8.729 1.00 0.00 C ATOM 358 CG LEU A 23 4.814 -4.358 9.113 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.965 -4.038 10.046 1.00 0.00 C ATOM 360 CD2 LEU A 23 3.856 -5.326 9.784 1.00 0.00 C ATOM 0 H LEU A 23 4.566 -3.814 6.392 1.00 0.00 H new ATOM 0 HA LEU A 23 2.253 -3.922 8.013 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.818 -2.353 8.381 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.626 -2.661 9.628 1.00 0.00 H new ATOM 0 HG LEU A 23 5.209 -4.822 8.209 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.482 -4.959 10.315 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.661 -3.363 9.547 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.581 -3.561 10.948 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.389 -6.237 10.054 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.445 -4.867 10.683 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.045 -5.570 9.098 1.00 0.00 H new ATOM 372 N TRP A 24 3.037 -1.092 6.590 1.00 0.00 N ATOM 373 CA TRP A 24 2.556 0.164 6.124 1.00 0.00 C ATOM 374 C TRP A 24 2.757 0.248 4.645 1.00 0.00 C ATOM 375 O TRP A 24 3.856 -0.035 4.143 1.00 0.00 O ATOM 376 CB TRP A 24 3.249 1.356 6.787 1.00 0.00 C ATOM 377 CG TRP A 24 2.801 1.661 8.180 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.616 2.230 8.552 1.00 0.00 C ATOM 379 CD2 TRP A 24 3.544 1.460 9.379 1.00 0.00 C ATOM 380 NE1 TRP A 24 1.576 2.373 9.920 1.00 0.00 N ATOM 381 CE2 TRP A 24 2.752 1.914 10.447 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.799 0.934 9.652 1.00 0.00 C ATOM 383 CZ2 TRP A 24 3.184 1.859 11.767 1.00 0.00 C ATOM 384 CZ3 TRP A 24 5.225 0.880 10.961 1.00 0.00 C ATOM 385 CH2 TRP A 24 4.420 1.339 12.000 1.00 0.00 C ATOM 0 H TRP A 24 3.951 -1.344 6.215 1.00 0.00 H new ATOM 0 HA TRP A 24 1.499 0.218 6.385 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.323 1.169 6.801 1.00 0.00 H new ATOM 0 HB3 TRP A 24 3.087 2.239 6.169 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.828 2.524 7.874 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.797 2.758 10.454 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.430 0.574 8.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.563 2.215 12.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.201 0.474 11.185 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.785 1.281 13.015 1.00 0.00 H new ATOM 396 N CYS A 25 1.712 0.569 3.956 1.00 0.00 N ATOM 397 CA CYS A 25 1.769 0.826 2.552 1.00 0.00 C ATOM 398 C CYS A 25 2.525 2.092 2.344 1.00 0.00 C ATOM 399 O CYS A 25 2.233 3.077 2.999 1.00 0.00 O ATOM 400 CB CYS A 25 0.378 1.030 1.986 1.00 0.00 C ATOM 401 SG CYS A 25 -0.759 -0.366 2.192 1.00 0.00 S ATOM 0 H CYS A 25 0.779 0.662 4.358 1.00 0.00 H new ATOM 0 HA CYS A 25 2.243 -0.022 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.063 1.908 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.466 1.251 0.922 1.00 0.00 H new ATOM 406 N LYS A 26 3.518 2.038 1.502 1.00 0.00 N ATOM 407 CA LYS A 26 4.303 3.181 1.094 1.00 0.00 C ATOM 408 C LYS A 26 4.641 2.973 -0.356 1.00 0.00 C ATOM 409 O LYS A 26 4.596 1.830 -0.839 1.00 0.00 O ATOM 410 CB LYS A 26 5.587 3.317 1.915 1.00 0.00 C ATOM 411 CG LYS A 26 5.387 3.670 3.372 1.00 0.00 C ATOM 412 CD LYS A 26 6.714 3.746 4.095 1.00 0.00 C ATOM 413 CE LYS A 26 6.539 4.162 5.537 1.00 0.00 C ATOM 414 NZ LYS A 26 7.816 4.128 6.266 1.00 0.00 N ATOM 0 H LYS A 26 3.818 1.168 1.062 1.00 0.00 H new ATOM 0 HA LYS A 26 3.735 4.098 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.137 2.378 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.214 4.081 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.870 4.626 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.751 2.923 3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.208 2.775 4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.365 4.457 3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.122 5.168 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.823 3.500 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.661 4.419 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.201 3.162 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.490 4.779 5.815 1.00 0.00 H new