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= -1.09 K(o=-1.1,f=-2.4) USER MOD Single : A 4 LYS NZ :NH3+ -160:sc=-0.00638 (180deg=-0.412) USER MOD Single : A 6 MET CE :methyl 136:sc= -0.0387 (180deg=-1.73) 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 -109:sc= -0.66 (180deg=-2.19!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -9.069 4.377 0.041 1.00 0.00 N ATOM 23 CA CYS A 2 -7.883 3.664 -0.280 1.00 0.00 C ATOM 24 C CYS A 2 -6.708 4.176 0.554 1.00 0.00 C ATOM 25 O CYS A 2 -6.780 5.257 1.183 1.00 0.00 O ATOM 26 CB CYS A 2 -7.594 3.687 -1.795 1.00 0.00 C ATOM 27 SG CYS A 2 -6.260 2.548 -2.318 1.00 0.00 S ATOM 0 HA CYS A 2 -8.032 2.616 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.507 3.431 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.326 4.702 -2.088 1.00 0.00 H new ATOM 32 N GLN A 3 -5.630 3.452 0.479 1.00 0.00 N ATOM 33 CA GLN A 3 -4.490 3.596 1.320 1.00 0.00 C ATOM 34 C GLN A 3 -3.552 4.646 0.773 1.00 0.00 C ATOM 35 O GLN A 3 -2.880 4.426 -0.235 1.00 0.00 O ATOM 36 CB GLN A 3 -3.748 2.241 1.390 1.00 0.00 C ATOM 37 CG GLN A 3 -4.354 1.215 2.340 1.00 0.00 C ATOM 38 CD GLN A 3 -5.798 0.933 2.102 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.292 0.884 0.972 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.497 0.852 3.151 1.00 0.00 N ATOM 0 H GLN A 3 -5.522 2.707 -0.209 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.818 3.905 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.716 1.811 0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.717 2.425 1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.795 0.283 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.229 1.568 3.364 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.050 0.897 4.067 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.509 0.742 3.082 1.00 0.00 H new ATOM 49 N LYS A 4 -3.581 5.807 1.380 1.00 0.00 N ATOM 50 CA LYS A 4 -2.724 6.893 0.985 1.00 0.00 C ATOM 51 C LYS A 4 -1.560 7.028 1.926 1.00 0.00 C ATOM 52 O LYS A 4 -1.718 7.449 3.068 1.00 0.00 O ATOM 53 CB LYS A 4 -3.506 8.171 0.907 1.00 0.00 C ATOM 54 CG LYS A 4 -4.537 8.152 -0.189 1.00 0.00 C ATOM 55 CD LYS A 4 -5.339 9.414 -0.192 1.00 0.00 C ATOM 56 CE LYS A 4 -6.370 9.431 0.936 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.370 8.336 0.792 1.00 0.00 N ATOM 0 H LYS A 4 -4.200 6.024 2.161 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.324 6.675 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.000 8.350 1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.821 9.003 0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.045 8.027 -1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.199 7.296 -0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.672 10.270 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.847 9.520 -1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.861 9.334 1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.883 10.393 0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.220 8.567 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.627 8.230 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.962 7.445 1.140 1.00 0.00 H new ATOM 71 N TRP A 5 -0.402 6.743 1.414 1.00 0.00 N ATOM 72 CA TRP A 5 0.842 6.704 2.180 1.00 0.00 C ATOM 73 C TRP A 5 0.695 5.637 3.291 1.00 0.00 C ATOM 74 O TRP A 5 -0.020 4.653 3.079 1.00 0.00 O ATOM 75 CB TRP A 5 1.212 8.121 2.693 1.00 0.00 C ATOM 76 CG TRP A 5 2.602 8.273 3.294 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.748 7.547 3.007 1.00 0.00 C ATOM 78 CD2 TRP A 5 2.985 9.233 4.278 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.791 8.017 3.763 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.352 9.048 4.546 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.296 10.233 4.958 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.041 9.832 5.468 1.00 0.00 C ATOM 83 CZ3 TRP A 5 2.981 11.008 5.873 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.340 10.803 6.118 1.00 0.00 C ATOM 0 H TRP A 5 -0.275 6.523 0.426 1.00 0.00 H new ATOM 0 HA TRP A 5 1.684 6.406 1.556 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.118 8.822 1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.479 8.416 3.444 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.810 6.736 2.297 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.744 7.654 3.744 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.245 10.400 4.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.092 9.676 5.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.457 11.786 6.408 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.847 11.428 6.839 1.00 0.00 H new ATOM 95 N MET A 6 1.340 5.829 4.439 1.00 0.00 N ATOM 96 CA MET A 6 1.400 4.807 5.489 1.00 0.00 C ATOM 97 C MET A 6 0.015 4.372 6.007 1.00 0.00 C ATOM 98 O MET A 6 -0.625 5.056 6.825 1.00 0.00 O ATOM 99 CB MET A 6 2.298 5.290 6.656 1.00 0.00 C ATOM 100 CG MET A 6 1.882 6.640 7.259 1.00 0.00 C ATOM 101 SD MET A 6 2.862 7.139 8.695 1.00 0.00 S ATOM 102 CE MET A 6 4.491 7.287 7.969 1.00 0.00 C ATOM 0 H MET A 6 1.834 6.691 4.670 1.00 0.00 H new ATOM 0 HA MET A 6 1.840 3.920 5.033 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.288 4.536 7.443 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.326 5.366 6.301 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.964 7.410 6.491 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.832 6.589 7.549 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.968 8.199 8.329 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.095 6.425 8.252 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.403 7.328 6.883 1.00 0.00 H new ATOM 112 N TRP A 7 -0.410 3.210 5.549 1.00 0.00 N ATOM 113 CA TRP A 7 -1.692 2.585 5.950 1.00 0.00 C ATOM 114 C TRP A 7 -1.499 1.075 5.998 1.00 0.00 C ATOM 115 O TRP A 7 -0.497 0.575 5.507 1.00 0.00 O ATOM 116 CB TRP A 7 -2.831 2.860 4.935 1.00 0.00 C ATOM 117 CG TRP A 7 -3.475 4.237 4.898 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.868 5.439 4.898 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.884 4.516 4.763 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.795 6.450 4.809 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.032 5.911 4.717 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.026 3.725 4.685 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.267 6.526 4.594 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.255 4.334 4.558 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.364 5.722 4.514 1.00 0.00 C ATOM 0 H TRP A 7 0.120 2.653 4.879 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.970 3.008 6.915 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.440 2.654 3.939 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.621 2.133 5.124 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.800 5.588 4.959 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.584 7.448 4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.950 2.648 4.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.357 7.602 4.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.146 3.727 4.492 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.341 6.171 4.414 1.00 0.00 H new ATOM 136 N THR A 8 -2.440 0.356 6.563 1.00 0.00 N ATOM 137 CA THR A 8 -2.382 -1.086 6.591 1.00 0.00 C ATOM 138 C THR A 8 -3.079 -1.681 5.356 1.00 0.00 C ATOM 139 O THR A 8 -4.032 -1.093 4.829 1.00 0.00 O ATOM 140 CB THR A 8 -3.019 -1.621 7.888 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.253 -0.926 8.160 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.076 -1.459 9.059 1.00 0.00 C ATOM 0 H THR A 8 -3.264 0.752 7.015 1.00 0.00 H new ATOM 0 HA THR A 8 -1.336 -1.392 6.569 1.00 0.00 H new ATOM 0 HB THR A 8 -3.225 -2.683 7.751 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.650 -1.275 8.985 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.549 -1.844 9.963 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.157 -2.013 8.866 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.841 -0.403 9.194 1.00 0.00 H new ATOM 150 N CYS A 9 -2.613 -2.817 4.901 1.00 0.00 N ATOM 151 CA CYS A 9 -3.173 -3.460 3.722 1.00 0.00 C ATOM 152 C CYS A 9 -3.723 -4.846 4.064 1.00 0.00 C ATOM 153 O CYS A 9 -3.565 -5.321 5.197 1.00 0.00 O ATOM 154 CB CYS A 9 -2.101 -3.573 2.631 1.00 0.00 C ATOM 155 SG CYS A 9 -0.528 -4.331 3.191 1.00 0.00 S ATOM 0 H CYS A 9 -1.839 -3.326 5.329 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.997 -2.848 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.501 -4.162 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.892 -2.577 2.240 1.00 0.00 H new ATOM 160 N ASP A 10 -4.353 -5.487 3.095 1.00 0.00 N ATOM 161 CA ASP A 10 -4.904 -6.836 3.237 1.00 0.00 C ATOM 162 C ASP A 10 -4.884 -7.454 1.833 1.00 0.00 C ATOM 163 O ASP A 10 -4.321 -6.863 0.927 1.00 0.00 O ATOM 164 CB ASP A 10 -6.363 -6.760 3.788 1.00 0.00 C ATOM 165 CG ASP A 10 -6.968 -8.116 4.134 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.804 -8.597 5.272 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.603 -8.739 3.261 1.00 0.00 O ATOM 0 H ASP A 10 -4.502 -5.084 2.170 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.325 -7.438 3.937 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.371 -6.132 4.679 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.995 -6.270 3.047 1.00 0.00 H new ATOM 172 N SER A 11 -5.485 -8.588 1.640 1.00 0.00 N ATOM 173 CA SER A 11 -5.563 -9.189 0.336 1.00 0.00 C ATOM 174 C SER A 11 -6.727 -8.530 -0.403 1.00 0.00 C ATOM 175 O SER A 11 -6.686 -8.328 -1.625 1.00 0.00 O ATOM 176 CB SER A 11 -5.774 -10.717 0.459 1.00 0.00 C ATOM 177 OG SER A 11 -5.806 -11.362 -0.815 1.00 0.00 O ATOM 0 H SER A 11 -5.937 -9.126 2.380 1.00 0.00 H new ATOM 0 HA SER A 11 -4.636 -9.037 -0.216 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.973 -11.145 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.708 -10.912 0.986 1.00 0.00 H new ATOM 0 HG SER A 11 -5.939 -12.325 -0.691 1.00 0.00 H new ATOM 183 N GLU A 12 -7.750 -8.151 0.358 1.00 0.00 N ATOM 184 CA GLU A 12 -8.924 -7.513 -0.208 1.00 0.00 C ATOM 185 C GLU A 12 -8.636 -6.044 -0.440 1.00 0.00 C ATOM 186 O GLU A 12 -9.099 -5.438 -1.403 1.00 0.00 O ATOM 187 CB GLU A 12 -10.118 -7.612 0.747 1.00 0.00 C ATOM 188 CG GLU A 12 -10.372 -8.985 1.332 1.00 0.00 C ATOM 189 CD GLU A 12 -10.400 -10.071 0.301 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.285 -10.054 -0.580 1.00 0.00 O ATOM 191 OE2 GLU A 12 -9.542 -10.983 0.368 1.00 0.00 O ATOM 0 H GLU A 12 -7.785 -8.277 1.370 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.163 -8.019 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.965 -6.910 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.014 -7.291 0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.597 -9.209 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.322 -8.975 1.866 1.00 0.00 H new ATOM 198 N ARG A 13 -7.842 -5.495 0.437 1.00 0.00 N ATOM 199 CA ARG A 13 -7.563 -4.090 0.444 1.00 0.00 C ATOM 200 C ARG A 13 -6.126 -3.844 0.003 1.00 0.00 C ATOM 201 O ARG A 13 -5.181 -4.201 0.710 1.00 0.00 O ATOM 202 CB ARG A 13 -7.783 -3.561 1.854 1.00 0.00 C ATOM 203 CG ARG A 13 -7.748 -2.060 1.983 1.00 0.00 C ATOM 204 CD ARG A 13 -8.915 -1.396 1.261 1.00 0.00 C ATOM 205 NE ARG A 13 -10.224 -1.903 1.694 1.00 0.00 N ATOM 206 CZ ARG A 13 -11.299 -1.154 1.953 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.206 0.174 2.039 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.461 -1.751 2.159 1.00 0.00 N ATOM 0 H ARG A 13 -7.367 -6.017 1.173 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.226 -3.572 -0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.747 -3.919 2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.021 -3.985 2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.772 -1.786 3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.809 -1.683 1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.875 -0.320 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.808 -1.554 0.188 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.320 -2.912 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.304 0.632 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.037 0.732 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.526 -2.768 2.119 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.292 -1.194 2.358 1.00 0.00 H new ATOM 222 N LYS A 14 -5.973 -3.240 -1.143 1.00 0.00 N ATOM 223 CA LYS A 14 -4.659 -2.987 -1.717 1.00 0.00 C ATOM 224 C LYS A 14 -4.352 -1.508 -1.695 1.00 0.00 C ATOM 225 O LYS A 14 -5.260 -0.684 -1.612 1.00 0.00 O ATOM 226 CB LYS A 14 -4.558 -3.554 -3.130 1.00 0.00 C ATOM 227 CG LYS A 14 -4.680 -5.065 -3.172 1.00 0.00 C ATOM 228 CD LYS A 14 -4.620 -5.590 -4.586 1.00 0.00 C ATOM 229 CE LYS A 14 -4.751 -7.101 -4.603 1.00 0.00 C ATOM 230 NZ LYS A 14 -4.807 -7.632 -5.980 1.00 0.00 N ATOM 0 H LYS A 14 -6.749 -2.905 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.913 -3.498 -1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.340 -3.114 -3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.603 -3.260 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.878 -5.511 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.620 -5.367 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.419 -5.144 -5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.678 -5.296 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.906 -7.545 -4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.652 -7.394 -4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.896 -8.668 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.628 -7.228 -6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.936 -7.375 -6.487 1.00 0.00 H new ATOM 244 N CYS A 15 -3.103 -1.171 -1.800 1.00 0.00 N ATOM 245 CA CYS A 15 -2.686 0.191 -1.616 1.00 0.00 C ATOM 246 C CYS A 15 -2.443 0.915 -2.937 1.00 0.00 C ATOM 247 O CYS A 15 -1.574 0.534 -3.736 1.00 0.00 O ATOM 248 CB CYS A 15 -1.496 0.207 -0.671 1.00 0.00 C ATOM 249 SG CYS A 15 -1.902 -0.672 0.888 1.00 0.00 S ATOM 0 H CYS A 15 -2.348 -1.823 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.492 0.763 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.638 -0.266 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.212 1.236 -0.452 1.00 0.00 H new ATOM 254 N CYS A 16 -3.226 1.955 -3.149 1.00 0.00 N ATOM 255 CA CYS A 16 -3.239 2.722 -4.390 1.00 0.00 C ATOM 256 C CYS A 16 -1.962 3.501 -4.604 1.00 0.00 C ATOM 257 O CYS A 16 -1.125 3.586 -3.711 1.00 0.00 O ATOM 258 CB CYS A 16 -4.426 3.690 -4.409 1.00 0.00 C ATOM 259 SG CYS A 16 -6.051 2.888 -4.290 1.00 0.00 S ATOM 0 H CYS A 16 -3.886 2.301 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.331 1.999 -5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.320 4.392 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.389 4.273 -5.329 1.00 0.00 H new ATOM 264 N GLU A 17 -1.805 4.023 -5.833 1.00 0.00 N ATOM 265 CA GLU A 17 -0.697 4.902 -6.207 1.00 0.00 C ATOM 266 C GLU A 17 0.620 4.104 -6.228 1.00 0.00 C ATOM 267 O GLU A 17 1.721 4.654 -6.123 1.00 0.00 O ATOM 268 CB GLU A 17 -0.665 6.122 -5.242 1.00 0.00 C ATOM 269 CG GLU A 17 0.225 7.280 -5.656 1.00 0.00 C ATOM 270 CD GLU A 17 0.105 8.452 -4.716 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.973 9.099 -4.680 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.087 8.777 -4.023 1.00 0.00 O ATOM 0 H GLU A 17 -2.454 3.841 -6.599 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.835 5.293 -7.215 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.683 6.496 -5.128 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.341 5.775 -4.261 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.262 6.946 -5.688 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.039 7.597 -6.665 1.00 0.00 H new ATOM 279 N GLY A 18 0.478 2.795 -6.408 1.00 0.00 N ATOM 280 CA GLY A 18 1.613 1.908 -6.499 1.00 0.00 C ATOM 281 C GLY A 18 2.319 1.754 -5.180 1.00 0.00 C ATOM 282 O GLY A 18 3.554 1.760 -5.117 1.00 0.00 O ATOM 0 H GLY A 18 -0.425 2.329 -6.494 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.281 0.930 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.313 2.291 -7.242 1.00 0.00 H new ATOM 286 N MET A 19 1.556 1.629 -4.120 1.00 0.00 N ATOM 287 CA MET A 19 2.143 1.495 -2.813 1.00 0.00 C ATOM 288 C MET A 19 2.253 0.052 -2.426 1.00 0.00 C ATOM 289 O MET A 19 1.331 -0.739 -2.646 1.00 0.00 O ATOM 290 CB MET A 19 1.393 2.316 -1.774 1.00 0.00 C ATOM 291 CG MET A 19 1.472 3.799 -2.063 1.00 0.00 C ATOM 292 SD MET A 19 0.631 4.829 -0.862 1.00 0.00 S ATOM 293 CE MET A 19 0.922 6.439 -1.582 1.00 0.00 C ATOM 0 H MET A 19 0.536 1.618 -4.138 1.00 0.00 H new ATOM 0 HA MET A 19 3.154 1.899 -2.853 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.348 2.006 -1.751 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.807 2.116 -0.786 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.521 4.094 -2.106 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.047 3.989 -3.048 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.636 6.988 -0.968 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.324 6.320 -2.588 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.016 6.992 -1.629 1.00 0.00 H new ATOM 303 N VAL A 20 3.374 -0.290 -1.867 1.00 0.00 N ATOM 304 CA VAL A 20 3.679 -1.655 -1.530 1.00 0.00 C ATOM 305 C VAL A 20 2.974 -2.079 -0.241 1.00 0.00 C ATOM 306 O VAL A 20 2.984 -1.353 0.750 1.00 0.00 O ATOM 307 CB VAL A 20 5.227 -1.883 -1.422 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.861 -1.000 -0.346 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.563 -3.356 -1.187 1.00 0.00 C ATOM 0 H VAL A 20 4.112 0.373 -1.628 1.00 0.00 H new ATOM 0 HA VAL A 20 3.304 -2.283 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 20 5.656 -1.590 -2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.934 -1.190 -0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.687 0.049 -0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.415 -1.229 0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.644 -3.476 -1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.100 -3.691 -0.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.184 -3.952 -2.017 1.00 0.00 H new ATOM 319 N CYS A 21 2.333 -3.224 -0.287 1.00 0.00 N ATOM 320 CA CYS A 21 1.703 -3.800 0.874 1.00 0.00 C ATOM 321 C CYS A 21 2.801 -4.311 1.791 1.00 0.00 C ATOM 322 O CYS A 21 3.571 -5.224 1.432 1.00 0.00 O ATOM 323 CB CYS A 21 0.758 -4.934 0.454 1.00 0.00 C ATOM 324 SG CYS A 21 -0.132 -5.783 1.822 1.00 0.00 S ATOM 0 H CYS A 21 2.235 -3.783 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 21 1.103 -3.056 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.020 -4.529 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.335 -5.678 -0.095 1.00 0.00 H new ATOM 329 N ARG A 22 2.902 -3.715 2.935 1.00 0.00 N ATOM 330 CA ARG A 22 3.958 -3.986 3.869 1.00 0.00 C ATOM 331 C ARG A 22 3.311 -3.902 5.254 1.00 0.00 C ATOM 332 O ARG A 22 2.105 -4.190 5.383 1.00 0.00 O ATOM 333 CB ARG A 22 4.989 -2.862 3.683 1.00 0.00 C ATOM 334 CG ARG A 22 6.442 -3.250 3.878 1.00 0.00 C ATOM 335 CD ARG A 22 6.928 -4.163 2.763 1.00 0.00 C ATOM 336 NE ARG A 22 8.366 -4.399 2.860 1.00 0.00 N ATOM 337 CZ ARG A 22 9.090 -5.191 2.060 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.515 -5.875 1.076 1.00 0.00 N ATOM 339 NH2 ARG A 22 10.398 -5.300 2.267 1.00 0.00 N ATOM 0 H ARG A 22 2.240 -3.009 3.258 1.00 0.00 H new ATOM 0 HA ARG A 22 4.442 -4.954 3.737 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.875 -2.454 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.751 -2.060 4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.059 -2.352 3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.560 -3.752 4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.397 -5.114 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.695 -3.716 1.796 1.00 0.00 H new ATOM 0 HE ARG A 22 8.865 -3.915 3.607 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.509 -5.800 0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.079 -6.475 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.839 -4.784 3.028 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.961 -5.900 1.665 1.00 0.00 H new ATOM 353 N LEU A 23 4.068 -3.540 6.277 1.00 0.00 N ATOM 354 CA LEU A 23 3.471 -3.279 7.581 1.00 0.00 C ATOM 355 C LEU A 23 2.666 -2.002 7.446 1.00 0.00 C ATOM 356 O LEU A 23 1.600 -1.843 8.029 1.00 0.00 O ATOM 357 CB LEU A 23 4.541 -3.127 8.670 1.00 0.00 C ATOM 358 CG LEU A 23 5.455 -4.332 8.897 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.476 -4.029 9.981 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.638 -5.556 9.267 1.00 0.00 C ATOM 0 H LEU A 23 5.080 -3.421 6.235 1.00 0.00 H new ATOM 0 HA LEU A 23 2.840 -4.115 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.164 -2.268 8.420 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.041 -2.895 9.610 1.00 0.00 H new ATOM 0 HG LEU A 23 5.988 -4.539 7.969 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.118 -4.897 10.129 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.084 -3.176 9.680 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.960 -3.796 10.912 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.304 -6.404 9.425 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.080 -5.358 10.182 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.942 -5.787 8.460 1.00 0.00 H new ATOM 372 N TRP A 24 3.201 -1.117 6.653 1.00 0.00 N ATOM 373 CA TRP A 24 2.554 0.086 6.246 1.00 0.00 C ATOM 374 C TRP A 24 2.787 0.239 4.787 1.00 0.00 C ATOM 375 O TRP A 24 3.922 0.105 4.328 1.00 0.00 O ATOM 376 CB TRP A 24 3.114 1.323 6.953 1.00 0.00 C ATOM 377 CG TRP A 24 2.727 1.466 8.376 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.611 2.072 8.868 1.00 0.00 C ATOM 379 CD2 TRP A 24 3.471 1.023 9.494 1.00 0.00 C ATOM 380 NE1 TRP A 24 1.624 2.025 10.236 1.00 0.00 N ATOM 381 CE2 TRP A 24 2.755 1.378 10.644 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.673 0.353 9.623 1.00 0.00 C ATOM 383 CZ2 TRP A 24 3.211 1.082 11.918 1.00 0.00 C ATOM 384 CZ3 TRP A 24 5.131 0.054 10.883 1.00 0.00 C ATOM 385 CH2 TRP A 24 4.399 0.420 12.019 1.00 0.00 C ATOM 0 H TRP A 24 4.136 -1.223 6.260 1.00 0.00 H new ATOM 0 HA TRP A 24 1.497 0.013 6.500 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.202 1.296 6.890 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.785 2.211 6.413 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.833 2.522 8.269 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.906 2.410 10.850 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.241 0.070 8.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.649 1.364 12.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.068 -0.470 10.999 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.784 0.172 12.997 1.00 0.00 H new ATOM 396 N CYS A 25 1.744 0.452 4.052 1.00 0.00 N ATOM 397 CA CYS A 25 1.876 0.746 2.665 1.00 0.00 C ATOM 398 C CYS A 25 2.520 2.070 2.524 1.00 0.00 C ATOM 399 O CYS A 25 2.190 3.001 3.261 1.00 0.00 O ATOM 400 CB CYS A 25 0.544 0.715 1.955 1.00 0.00 C ATOM 401 SG CYS A 25 -0.154 -0.947 1.850 1.00 0.00 S ATOM 0 H CYS A 25 0.784 0.427 4.394 1.00 0.00 H new ATOM 0 HA CYS A 25 2.494 -0.020 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.157 1.366 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.664 1.118 0.949 1.00 0.00 H new ATOM 406 N LYS A 26 3.488 2.123 1.654 1.00 0.00 N ATOM 407 CA LYS A 26 4.266 3.292 1.391 1.00 0.00 C ATOM 408 C LYS A 26 4.563 3.300 -0.080 1.00 0.00 C ATOM 409 O LYS A 26 4.546 2.234 -0.722 1.00 0.00 O ATOM 410 CB LYS A 26 5.600 3.202 2.137 1.00 0.00 C ATOM 411 CG LYS A 26 5.506 3.093 3.656 1.00 0.00 C ATOM 412 CD LYS A 26 6.829 2.629 4.242 1.00 0.00 C ATOM 413 CE LYS A 26 7.950 3.626 4.011 1.00 0.00 C ATOM 414 NZ LYS A 26 7.879 4.774 4.929 1.00 0.00 N ATOM 0 H LYS A 26 3.765 1.320 1.089 1.00 0.00 H new ATOM 0 HA LYS A 26 3.728 4.186 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.146 2.336 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.192 4.083 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.234 4.060 4.079 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.716 2.393 3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.710 2.463 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.102 1.671 3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.910 3.124 4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.908 3.984 2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.665 5.426 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.975 5.271 4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.946 4.438 5.911 1.00 0.00 H new