USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 1 GLU N :NH3+ -133:sc= 0.0706 (180deg=-0.514) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -144:sc= -1.75 (180deg=-5.05!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.017 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -4.23 K(o=-4.2,f=-1.7) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0104) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.213 5.796 1.942 1.00 0.00 N ATOM 2 CA GLU A 1 11.065 6.302 2.759 1.00 0.00 C ATOM 3 C GLU A 1 9.929 5.270 2.779 1.00 0.00 C ATOM 4 O GLU A 1 10.083 4.157 2.312 1.00 0.00 O ATOM 5 CB GLU A 1 10.607 7.593 2.062 1.00 0.00 C ATOM 6 CG GLU A 1 11.697 8.669 2.173 1.00 0.00 C ATOM 7 CD GLU A 1 12.066 8.890 3.645 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.322 9.577 4.325 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.087 8.368 4.064 1.00 0.00 O ATOM 0 H1 GLU A 1 13.101 5.941 2.464 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.084 4.782 1.753 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.253 6.314 1.041 1.00 0.00 H new ATOM 0 HA GLU A 1 11.350 6.481 3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.390 7.392 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.683 7.952 2.516 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.579 8.364 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.345 9.602 1.733 1.00 0.00 H new ATOM 18 N CYS A 2 8.788 5.633 3.317 1.00 0.00 N ATOM 19 CA CYS A 2 7.637 4.676 3.370 1.00 0.00 C ATOM 20 C CYS A 2 7.211 4.268 1.951 1.00 0.00 C ATOM 21 O CYS A 2 7.478 4.965 0.990 1.00 0.00 O ATOM 22 CB CYS A 2 6.509 5.433 4.082 1.00 0.00 C ATOM 23 SG CYS A 2 5.790 6.668 2.967 1.00 0.00 S ATOM 0 H CYS A 2 8.605 6.551 3.722 1.00 0.00 H new ATOM 0 HA CYS A 2 7.896 3.756 3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.739 4.733 4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.896 5.920 4.977 1.00 0.00 H new ATOM 28 N ARG A 3 6.557 3.141 1.817 1.00 0.00 N ATOM 29 CA ARG A 3 6.120 2.683 0.462 1.00 0.00 C ATOM 30 C ARG A 3 4.979 3.561 -0.056 1.00 0.00 C ATOM 31 O ARG A 3 4.037 3.855 0.654 1.00 0.00 O ATOM 32 CB ARG A 3 5.643 1.240 0.652 1.00 0.00 C ATOM 33 CG ARG A 3 5.741 0.473 -0.675 1.00 0.00 C ATOM 34 CD ARG A 3 7.185 0.495 -1.201 1.00 0.00 C ATOM 35 NE ARG A 3 8.028 -0.014 -0.078 1.00 0.00 N ATOM 36 CZ ARG A 3 8.886 0.782 0.513 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.865 1.312 -0.173 1.00 0.00 N ATOM 38 NH2 ARG A 3 8.765 1.042 1.789 1.00 0.00 N ATOM 0 H ARG A 3 6.307 2.519 2.586 1.00 0.00 H new ATOM 0 HA ARG A 3 6.927 2.748 -0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.248 0.746 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.613 1.233 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.415 -0.557 -0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.072 0.920 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.290 -0.133 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.482 1.503 -1.489 1.00 0.00 H new ATOM 0 HE ARG A 3 7.936 -0.982 0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.961 1.106 -1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.533 1.931 0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.003 0.626 2.324 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.432 1.661 2.249 1.00 0.00 H new ATOM 52 N LYS A 4 5.061 3.977 -1.294 1.00 0.00 N ATOM 53 CA LYS A 4 3.986 4.834 -1.877 1.00 0.00 C ATOM 54 C LYS A 4 2.939 3.956 -2.581 1.00 0.00 C ATOM 55 O LYS A 4 2.962 2.744 -2.472 1.00 0.00 O ATOM 56 CB LYS A 4 4.704 5.737 -2.886 1.00 0.00 C ATOM 57 CG LYS A 4 5.368 6.909 -2.152 1.00 0.00 C ATOM 58 CD LYS A 4 6.864 6.629 -1.985 1.00 0.00 C ATOM 59 CE LYS A 4 7.621 7.954 -1.839 1.00 0.00 C ATOM 60 NZ LYS A 4 9.053 7.616 -2.089 1.00 0.00 N ATOM 0 H LYS A 4 5.829 3.759 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 4 3.457 5.414 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.455 5.165 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.993 6.112 -3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.221 7.832 -2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.903 7.051 -1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.032 6.004 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.240 6.077 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.261 8.694 -2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.484 8.378 -0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.632 8.476 -2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.371 6.915 -1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.155 7.221 -3.046 1.00 0.00 H new ATOM 74 N MET A 5 2.024 4.561 -3.301 1.00 0.00 N ATOM 75 CA MET A 5 0.976 3.764 -4.016 1.00 0.00 C ATOM 76 C MET A 5 1.624 2.840 -5.056 1.00 0.00 C ATOM 77 O MET A 5 2.558 3.221 -5.739 1.00 0.00 O ATOM 78 CB MET A 5 0.075 4.797 -4.699 1.00 0.00 C ATOM 79 CG MET A 5 -1.378 4.324 -4.644 1.00 0.00 C ATOM 80 SD MET A 5 -2.355 5.233 -5.866 1.00 0.00 S ATOM 81 CE MET A 5 -3.923 5.214 -4.961 1.00 0.00 C ATOM 0 H MET A 5 1.958 5.571 -3.424 1.00 0.00 H new ATOM 0 HA MET A 5 0.413 3.126 -3.334 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.173 5.764 -4.205 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.384 4.936 -5.735 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.431 3.254 -4.844 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.786 4.483 -3.646 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.748 5.112 -5.665 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.932 4.374 -4.267 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.034 6.145 -4.405 1.00 0.00 H new ATOM 91 N PHE A 6 1.132 1.626 -5.173 1.00 0.00 N ATOM 92 CA PHE A 6 1.704 0.649 -6.159 1.00 0.00 C ATOM 93 C PHE A 6 3.223 0.517 -5.972 1.00 0.00 C ATOM 94 O PHE A 6 3.981 0.524 -6.925 1.00 0.00 O ATOM 95 CB PHE A 6 1.368 1.221 -7.543 1.00 0.00 C ATOM 96 CG PHE A 6 -0.108 1.051 -7.814 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.011 2.049 -7.426 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.575 -0.104 -8.452 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.379 1.891 -7.676 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.943 -0.263 -8.701 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.845 0.735 -8.313 1.00 0.00 C ATOM 0 H PHE A 6 0.352 1.268 -4.622 1.00 0.00 H new ATOM 0 HA PHE A 6 1.289 -0.350 -6.028 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.637 2.276 -7.587 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.950 0.711 -8.310 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.652 2.941 -6.934 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.121 -0.873 -8.752 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.075 2.661 -7.377 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.303 -1.155 -9.192 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.901 0.613 -8.505 1.00 0.00 H new ATOM 111 N GLY A 7 3.670 0.395 -4.746 1.00 0.00 N ATOM 112 CA GLY A 7 5.134 0.259 -4.481 1.00 0.00 C ATOM 113 C GLY A 7 5.478 -1.198 -4.136 1.00 0.00 C ATOM 114 O GLY A 7 6.621 -1.605 -4.230 1.00 0.00 O ATOM 0 H GLY A 7 3.080 0.384 -3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.700 0.576 -5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.424 0.913 -3.659 1.00 0.00 H new ATOM 118 N GLY A 8 4.505 -1.985 -3.734 1.00 0.00 N ATOM 119 CA GLY A 8 4.785 -3.410 -3.382 1.00 0.00 C ATOM 120 C GLY A 8 4.973 -3.529 -1.867 1.00 0.00 C ATOM 121 O GLY A 8 5.783 -2.837 -1.280 1.00 0.00 O ATOM 0 H GLY A 8 3.531 -1.699 -3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.962 -4.046 -3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.680 -3.755 -3.899 1.00 0.00 H new ATOM 125 N CYS A 9 4.227 -4.399 -1.228 1.00 0.00 N ATOM 126 CA CYS A 9 4.361 -4.558 0.255 1.00 0.00 C ATOM 127 C CYS A 9 4.089 -6.008 0.675 1.00 0.00 C ATOM 128 O CYS A 9 3.863 -6.874 -0.150 1.00 0.00 O ATOM 129 CB CYS A 9 3.304 -3.625 0.856 1.00 0.00 C ATOM 130 SG CYS A 9 1.665 -4.078 0.235 1.00 0.00 S ATOM 0 H CYS A 9 3.533 -5.004 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 9 5.367 -4.316 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.322 -3.692 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.529 -2.590 0.596 1.00 0.00 H new ATOM 135 N SER A 10 4.109 -6.270 1.958 1.00 0.00 N ATOM 136 CA SER A 10 3.849 -7.655 2.456 1.00 0.00 C ATOM 137 C SER A 10 2.884 -7.617 3.649 1.00 0.00 C ATOM 138 O SER A 10 1.918 -8.354 3.696 1.00 0.00 O ATOM 139 CB SER A 10 5.216 -8.199 2.884 1.00 0.00 C ATOM 140 OG SER A 10 5.868 -7.252 3.721 1.00 0.00 O ATOM 0 H SER A 10 4.295 -5.580 2.686 1.00 0.00 H new ATOM 0 HA SER A 10 3.388 -8.283 1.694 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.093 -9.143 3.414 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.828 -8.404 2.006 1.00 0.00 H new ATOM 0 HG SER A 10 6.741 -7.603 3.994 1.00 0.00 H new ATOM 146 N VAL A 11 3.140 -6.762 4.610 1.00 0.00 N ATOM 147 CA VAL A 11 2.241 -6.669 5.801 1.00 0.00 C ATOM 148 C VAL A 11 1.645 -5.256 5.897 1.00 0.00 C ATOM 149 O VAL A 11 2.059 -4.353 5.195 1.00 0.00 O ATOM 150 CB VAL A 11 3.146 -6.963 7.008 1.00 0.00 C ATOM 151 CG1 VAL A 11 2.293 -7.115 8.271 1.00 0.00 C ATOM 152 CG2 VAL A 11 3.923 -8.263 6.767 1.00 0.00 C ATOM 0 H VAL A 11 3.935 -6.123 4.620 1.00 0.00 H new ATOM 0 HA VAL A 11 1.403 -7.364 5.748 1.00 0.00 H new ATOM 0 HB VAL A 11 3.845 -6.137 7.137 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.939 -7.323 9.124 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.741 -6.192 8.451 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.590 -7.938 8.139 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.564 -8.468 7.625 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.222 -9.086 6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.537 -8.159 5.872 1.00 0.00 H new ATOM 162 N ASP A 12 0.675 -5.061 6.757 1.00 0.00 N ATOM 163 CA ASP A 12 0.053 -3.712 6.899 1.00 0.00 C ATOM 164 C ASP A 12 1.106 -2.671 7.308 1.00 0.00 C ATOM 165 O ASP A 12 1.015 -1.514 6.942 1.00 0.00 O ATOM 166 CB ASP A 12 -1.003 -3.869 7.997 1.00 0.00 C ATOM 167 CG ASP A 12 -1.701 -2.526 8.234 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.558 -2.177 7.439 1.00 0.00 O ATOM 169 OD2 ASP A 12 -1.364 -1.869 9.206 1.00 0.00 O ATOM 0 H ASP A 12 0.288 -5.781 7.367 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.383 -3.365 5.962 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.734 -4.624 7.707 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.535 -4.215 8.919 1.00 0.00 H new ATOM 174 N SER A 13 2.101 -3.074 8.059 1.00 0.00 N ATOM 175 CA SER A 13 3.160 -2.109 8.489 1.00 0.00 C ATOM 176 C SER A 13 4.314 -2.083 7.472 1.00 0.00 C ATOM 177 O SER A 13 5.474 -2.067 7.840 1.00 0.00 O ATOM 178 CB SER A 13 3.642 -2.630 9.843 1.00 0.00 C ATOM 179 OG SER A 13 2.639 -2.390 10.822 1.00 0.00 O ATOM 0 H SER A 13 2.226 -4.030 8.393 1.00 0.00 H new ATOM 0 HA SER A 13 2.783 -1.088 8.555 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.857 -3.697 9.780 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.570 -2.134 10.127 1.00 0.00 H new ATOM 0 HG SER A 13 2.944 -2.724 11.691 1.00 0.00 H new ATOM 185 N ASP A 14 4.004 -2.073 6.197 1.00 0.00 N ATOM 186 CA ASP A 14 5.082 -2.041 5.160 1.00 0.00 C ATOM 187 C ASP A 14 4.920 -0.822 4.234 1.00 0.00 C ATOM 188 O ASP A 14 5.594 -0.714 3.226 1.00 0.00 O ATOM 189 CB ASP A 14 4.905 -3.343 4.370 1.00 0.00 C ATOM 190 CG ASP A 14 6.212 -4.137 4.386 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.391 -4.926 5.299 1.00 0.00 O ATOM 192 OD2 ASP A 14 7.010 -3.944 3.484 1.00 0.00 O ATOM 0 H ASP A 14 3.052 -2.086 5.831 1.00 0.00 H new ATOM 0 HA ASP A 14 6.073 -1.958 5.606 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.102 -3.937 4.805 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.616 -3.120 3.343 1.00 0.00 H new ATOM 197 N CYS A 15 4.037 0.097 4.566 1.00 0.00 N ATOM 198 CA CYS A 15 3.837 1.305 3.703 1.00 0.00 C ATOM 199 C CYS A 15 3.679 2.561 4.572 1.00 0.00 C ATOM 200 O CYS A 15 3.893 2.529 5.770 1.00 0.00 O ATOM 201 CB CYS A 15 2.549 1.028 2.924 1.00 0.00 C ATOM 202 SG CYS A 15 2.760 -0.444 1.892 1.00 0.00 S ATOM 0 H CYS A 15 3.448 0.060 5.398 1.00 0.00 H new ATOM 0 HA CYS A 15 4.685 1.482 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.719 0.882 3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.298 1.887 2.301 1.00 0.00 H new ATOM 207 N CYS A 16 3.300 3.665 3.972 1.00 0.00 N ATOM 208 CA CYS A 16 3.118 4.928 4.755 1.00 0.00 C ATOM 209 C CYS A 16 1.883 4.820 5.664 1.00 0.00 C ATOM 210 O CYS A 16 1.172 3.832 5.641 1.00 0.00 O ATOM 211 CB CYS A 16 2.923 6.025 3.701 1.00 0.00 C ATOM 212 SG CYS A 16 4.153 7.329 3.951 1.00 0.00 S ATOM 0 H CYS A 16 3.109 3.745 2.973 1.00 0.00 H new ATOM 0 HA CYS A 16 3.968 5.137 5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.022 5.604 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.918 6.440 3.774 1.00 0.00 H new ATOM 217 N ALA A 17 1.628 5.827 6.466 1.00 0.00 N ATOM 218 CA ALA A 17 0.448 5.789 7.379 1.00 0.00 C ATOM 219 C ALA A 17 -0.848 6.040 6.591 1.00 0.00 C ATOM 220 O ALA A 17 -1.532 7.020 6.812 1.00 0.00 O ATOM 221 CB ALA A 17 0.686 6.913 8.393 1.00 0.00 C ATOM 0 H ALA A 17 2.191 6.676 6.525 1.00 0.00 H new ATOM 0 HA ALA A 17 0.340 4.820 7.865 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.143 6.947 9.100 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.615 6.726 8.932 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.756 7.867 7.870 1.00 0.00 H new ATOM 227 N HIS A 18 -1.188 5.154 5.683 1.00 0.00 N ATOM 228 CA HIS A 18 -2.437 5.319 4.869 1.00 0.00 C ATOM 229 C HIS A 18 -2.567 4.210 3.808 1.00 0.00 C ATOM 230 O HIS A 18 -3.651 3.933 3.331 1.00 0.00 O ATOM 231 CB HIS A 18 -2.303 6.684 4.182 1.00 0.00 C ATOM 232 CG HIS A 18 -3.386 7.604 4.673 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.709 7.465 4.285 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.357 8.677 5.529 1.00 0.00 C ATOM 235 CE1 HIS A 18 -5.413 8.432 4.902 1.00 0.00 C ATOM 236 NE2 HIS A 18 -4.637 9.198 5.671 1.00 0.00 N ATOM 0 H HIS A 18 -0.648 4.315 5.469 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.324 5.255 5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.324 7.114 4.392 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.374 6.567 3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.473 9.058 6.018 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.478 8.571 4.788 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.922 9.995 6.241 1.00 0.00 H new ATOM 244 N LEU A 19 -1.476 3.589 3.423 1.00 0.00 N ATOM 245 CA LEU A 19 -1.542 2.517 2.385 1.00 0.00 C ATOM 246 C LEU A 19 -1.802 1.150 3.031 1.00 0.00 C ATOM 247 O LEU A 19 -1.139 0.760 3.974 1.00 0.00 O ATOM 248 CB LEU A 19 -0.161 2.539 1.723 1.00 0.00 C ATOM 249 CG LEU A 19 -0.121 3.630 0.650 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.058 4.567 0.922 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.049 2.987 -0.728 1.00 0.00 C ATOM 0 H LEU A 19 -0.542 3.781 3.785 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.350 2.683 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.609 2.724 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.055 1.568 1.277 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.052 4.197 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.088 5.345 0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.939 5.026 1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.988 3.999 0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.077 3.765 -1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.980 2.420 -0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.789 2.318 -0.923 1.00 0.00 H new ATOM 263 N GLY A 20 -2.768 0.420 2.521 1.00 0.00 N ATOM 264 CA GLY A 20 -3.085 -0.926 3.087 1.00 0.00 C ATOM 265 C GLY A 20 -2.569 -2.010 2.136 1.00 0.00 C ATOM 266 O GLY A 20 -2.884 -2.015 0.960 1.00 0.00 O ATOM 0 H GLY A 20 -3.351 0.703 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.624 -1.038 4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.161 -1.030 3.226 1.00 0.00 H new ATOM 270 N CYS A 21 -1.774 -2.925 2.636 1.00 0.00 N ATOM 271 CA CYS A 21 -1.225 -4.011 1.762 1.00 0.00 C ATOM 272 C CYS A 21 -2.317 -5.024 1.397 1.00 0.00 C ATOM 273 O CYS A 21 -3.218 -5.288 2.172 1.00 0.00 O ATOM 274 CB CYS A 21 -0.128 -4.681 2.596 1.00 0.00 C ATOM 275 SG CYS A 21 1.035 -5.525 1.497 1.00 0.00 S ATOM 0 H CYS A 21 -1.481 -2.967 3.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.842 -3.617 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.396 -3.935 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.570 -5.394 3.292 1.00 0.00 H new ATOM 280 N LYS A 22 -2.236 -5.589 0.215 1.00 0.00 N ATOM 281 CA LYS A 22 -3.264 -6.585 -0.225 1.00 0.00 C ATOM 282 C LYS A 22 -2.790 -8.018 0.060 1.00 0.00 C ATOM 283 O LYS A 22 -1.686 -8.384 -0.299 1.00 0.00 O ATOM 284 CB LYS A 22 -3.401 -6.363 -1.734 1.00 0.00 C ATOM 285 CG LYS A 22 -4.038 -4.997 -1.997 1.00 0.00 C ATOM 286 CD LYS A 22 -5.457 -5.188 -2.532 1.00 0.00 C ATOM 287 CE LYS A 22 -6.146 -3.826 -2.657 1.00 0.00 C ATOM 288 NZ LYS A 22 -6.941 -3.672 -1.405 1.00 0.00 N ATOM 0 H LYS A 22 -1.500 -5.402 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.209 -6.457 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.422 -6.416 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.012 -7.151 -2.174 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.061 -4.412 -1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.440 -4.438 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.427 -5.682 -3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.025 -5.834 -1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.416 -3.024 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.787 -3.789 -3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.441 -2.760 -1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.633 -4.445 -1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.304 -3.703 -0.583 1.00 0.00 H new ATOM 302 N PRO A 23 -3.650 -8.792 0.689 1.00 0.00 N ATOM 303 CA PRO A 23 -3.312 -10.205 1.011 1.00 0.00 C ATOM 304 C PRO A 23 -3.303 -11.060 -0.266 1.00 0.00 C ATOM 305 O PRO A 23 -2.361 -11.784 -0.526 1.00 0.00 O ATOM 306 CB PRO A 23 -4.429 -10.638 1.958 1.00 0.00 C ATOM 307 CG PRO A 23 -5.580 -9.736 1.638 1.00 0.00 C ATOM 308 CD PRO A 23 -4.997 -8.432 1.157 1.00 0.00 C ATOM 0 HA PRO A 23 -2.323 -10.319 1.455 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.693 -11.684 1.804 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.125 -10.536 3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.216 -10.180 0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.203 -9.579 2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.595 -8.000 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.957 -7.694 1.958 1.00 0.00 H new ATOM 316 N THR A 24 -4.340 -10.968 -1.068 1.00 0.00 N ATOM 317 CA THR A 24 -4.391 -11.761 -2.337 1.00 0.00 C ATOM 318 C THR A 24 -3.314 -11.253 -3.305 1.00 0.00 C ATOM 319 O THR A 24 -2.646 -12.026 -3.966 1.00 0.00 O ATOM 320 CB THR A 24 -5.793 -11.525 -2.919 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.110 -10.138 -2.866 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.826 -12.318 -2.115 1.00 0.00 C ATOM 0 H THR A 24 -5.153 -10.377 -0.897 1.00 0.00 H new ATOM 0 HA THR A 24 -4.206 -12.822 -2.167 1.00 0.00 H new ATOM 0 HB THR A 24 -5.810 -11.858 -3.957 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.004 -9.992 -3.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.819 -12.148 -2.531 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.589 -13.381 -2.165 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.807 -11.991 -1.075 1.00 0.00 H new ATOM 330 N LEU A 25 -3.143 -9.955 -3.380 1.00 0.00 N ATOM 331 CA LEU A 25 -2.109 -9.372 -4.290 1.00 0.00 C ATOM 332 C LEU A 25 -0.828 -9.069 -3.493 1.00 0.00 C ATOM 333 O LEU A 25 -0.554 -9.703 -2.491 1.00 0.00 O ATOM 334 CB LEU A 25 -2.747 -8.086 -4.831 1.00 0.00 C ATOM 335 CG LEU A 25 -3.914 -8.441 -5.758 1.00 0.00 C ATOM 336 CD1 LEU A 25 -5.164 -7.667 -5.334 1.00 0.00 C ATOM 337 CD2 LEU A 25 -3.550 -8.071 -7.198 1.00 0.00 C ATOM 0 H LEU A 25 -3.679 -9.271 -2.846 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.822 -10.046 -5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.100 -7.468 -4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.005 -7.500 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.113 -9.511 -5.694 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.992 -7.922 -5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.425 -7.930 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.967 -6.597 -5.395 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.379 -8.323 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.349 -7.001 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.662 -8.625 -7.503 1.00 0.00 H new ATOM 349 N LYS A 26 -0.042 -8.109 -3.925 1.00 0.00 N ATOM 350 CA LYS A 26 1.216 -7.776 -3.184 1.00 0.00 C ATOM 351 C LYS A 26 1.560 -6.293 -3.358 1.00 0.00 C ATOM 352 O LYS A 26 2.674 -5.936 -3.693 1.00 0.00 O ATOM 353 CB LYS A 26 2.302 -8.657 -3.809 1.00 0.00 C ATOM 354 CG LYS A 26 2.533 -9.893 -2.938 1.00 0.00 C ATOM 355 CD LYS A 26 4.010 -9.966 -2.540 1.00 0.00 C ATOM 356 CE LYS A 26 4.263 -11.236 -1.721 1.00 0.00 C ATOM 357 NZ LYS A 26 4.480 -12.315 -2.728 1.00 0.00 N ATOM 0 H LYS A 26 -0.218 -7.544 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 26 1.118 -7.955 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.004 -8.959 -4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.229 -8.092 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.907 -9.846 -2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.247 -10.793 -3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.637 -9.966 -3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.283 -9.086 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.133 -11.121 -1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.414 -11.464 -1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.085 -13.208 -2.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.008 -12.059 -3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.499 -12.431 -2.898 1.00 0.00 H new ATOM 371 N TYR A 27 0.609 -5.429 -3.124 1.00 0.00 N ATOM 372 CA TYR A 27 0.872 -3.964 -3.263 1.00 0.00 C ATOM 373 C TYR A 27 -0.034 -3.177 -2.312 1.00 0.00 C ATOM 374 O TYR A 27 -1.124 -3.607 -1.979 1.00 0.00 O ATOM 375 CB TYR A 27 0.568 -3.627 -4.732 1.00 0.00 C ATOM 376 CG TYR A 27 -0.925 -3.561 -4.963 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.661 -4.737 -5.149 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.571 -2.319 -4.995 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.042 -4.673 -5.366 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.952 -2.254 -5.213 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.687 -3.431 -5.399 1.00 0.00 C ATOM 382 OH TYR A 27 -5.049 -3.369 -5.618 1.00 0.00 O ATOM 0 H TYR A 27 -0.340 -5.673 -2.842 1.00 0.00 H new ATOM 0 HA TYR A 27 1.898 -3.702 -3.006 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.025 -2.673 -4.994 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.010 -4.381 -5.383 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.163 -5.695 -5.125 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.004 -1.411 -4.851 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.610 -5.581 -5.508 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.450 -1.296 -5.238 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.339 -2.433 -5.610 1.00 0.00 H new ATOM 392 N CYS A 28 0.413 -2.033 -1.866 1.00 0.00 N ATOM 393 CA CYS A 28 -0.420 -1.224 -0.929 1.00 0.00 C ATOM 394 C CYS A 28 -1.422 -0.371 -1.709 1.00 0.00 C ATOM 395 O CYS A 28 -1.156 0.069 -2.812 1.00 0.00 O ATOM 396 CB CYS A 28 0.562 -0.330 -0.174 1.00 0.00 C ATOM 397 SG CYS A 28 0.873 -1.024 1.469 1.00 0.00 S ATOM 0 H CYS A 28 1.316 -1.625 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.995 -1.856 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.497 -0.249 -0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.157 0.678 -0.084 1.00 0.00 H new ATOM 402 N ALA A 29 -2.570 -0.133 -1.133 1.00 0.00 N ATOM 403 CA ALA A 29 -3.601 0.696 -1.823 1.00 0.00 C ATOM 404 C ALA A 29 -3.886 1.961 -1.006 1.00 0.00 C ATOM 405 O ALA A 29 -4.423 1.895 0.087 1.00 0.00 O ATOM 406 CB ALA A 29 -4.840 -0.199 -1.893 1.00 0.00 C ATOM 0 H ALA A 29 -2.839 -0.478 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.283 1.024 -2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.649 0.338 -2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.605 -1.102 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.150 -0.471 -0.884 1.00 0.00 H new ATOM 412 N TRP A 30 -3.526 3.115 -1.520 1.00 0.00 N ATOM 413 CA TRP A 30 -3.777 4.385 -0.763 1.00 0.00 C ATOM 414 C TRP A 30 -5.282 4.654 -0.659 1.00 0.00 C ATOM 415 O TRP A 30 -5.971 4.780 -1.655 1.00 0.00 O ATOM 416 CB TRP A 30 -3.091 5.499 -1.566 1.00 0.00 C ATOM 417 CG TRP A 30 -3.165 6.786 -0.798 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.274 7.552 -0.665 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.110 7.466 -0.059 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.966 8.655 0.110 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.644 8.648 0.505 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.755 7.175 0.172 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.862 9.510 1.275 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.037 8.039 0.946 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.516 9.205 1.494 1.00 0.00 C ATOM 0 H TRP A 30 -3.072 3.232 -2.426 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.388 4.327 0.253 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.051 5.236 -1.757 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.574 5.613 -2.536 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.241 7.336 -1.094 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.634 9.384 0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.319 6.281 -0.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.293 10.405 1.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.077 7.804 1.120 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.098 9.868 2.086 1.00 0.00 H new ATOM 436 N ASP A 31 -5.789 4.750 0.543 1.00 0.00 N ATOM 437 CA ASP A 31 -7.246 5.017 0.730 1.00 0.00 C ATOM 438 C ASP A 31 -7.440 6.124 1.773 1.00 0.00 C ATOM 439 O ASP A 31 -7.944 5.894 2.858 1.00 0.00 O ATOM 440 CB ASP A 31 -7.836 3.690 1.217 1.00 0.00 C ATOM 441 CG ASP A 31 -9.179 3.440 0.525 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.170 3.194 -0.672 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.193 3.501 1.202 1.00 0.00 O ATOM 0 H ASP A 31 -5.254 4.655 1.406 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.732 5.356 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.147 2.873 1.002 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.972 3.716 2.298 1.00 0.00 H new ATOM 448 N GLY A 32 -7.039 7.327 1.450 1.00 0.00 N ATOM 449 CA GLY A 32 -7.188 8.454 2.413 1.00 0.00 C ATOM 450 C GLY A 32 -8.216 9.451 1.883 1.00 0.00 C ATOM 451 O GLY A 32 -9.196 9.753 2.539 1.00 0.00 O ATOM 0 H GLY A 32 -6.614 7.576 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.502 8.075 3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.228 8.950 2.559 1.00 0.00 H new ATOM 455 N THR A 33 -8.002 9.958 0.698 1.00 0.00 N ATOM 456 CA THR A 33 -8.968 10.933 0.109 1.00 0.00 C ATOM 457 C THR A 33 -10.169 10.185 -0.481 1.00 0.00 C ATOM 458 O THR A 33 -11.292 10.647 -0.416 1.00 0.00 O ATOM 459 CB THR A 33 -8.184 11.653 -0.995 1.00 0.00 C ATOM 460 OG1 THR A 33 -6.993 12.205 -0.450 1.00 0.00 O ATOM 461 CG2 THR A 33 -9.040 12.770 -1.596 1.00 0.00 C ATOM 0 H THR A 33 -7.198 9.739 0.110 1.00 0.00 H new ATOM 0 HA THR A 33 -9.358 11.632 0.849 1.00 0.00 H new ATOM 0 HB THR A 33 -7.928 10.939 -1.777 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.492 12.663 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.478 13.278 -2.380 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.949 12.344 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.304 13.485 -0.817 1.00 0.00 H new ATOM 469 N PHE A 34 -9.932 9.032 -1.052 1.00 0.00 N ATOM 470 CA PHE A 34 -11.045 8.232 -1.650 1.00 0.00 C ATOM 471 C PHE A 34 -10.962 6.762 -1.187 1.00 0.00 C ATOM 472 O PHE A 34 -11.897 6.024 -1.455 1.00 0.00 O ATOM 473 CB PHE A 34 -10.841 8.348 -3.169 1.00 0.00 C ATOM 474 CG PHE A 34 -9.651 7.516 -3.603 1.00 0.00 C ATOM 475 CD1 PHE A 34 -8.360 8.056 -3.552 1.00 0.00 C ATOM 476 CD2 PHE A 34 -9.842 6.203 -4.054 1.00 0.00 C ATOM 477 CE1 PHE A 34 -7.262 7.284 -3.953 1.00 0.00 C ATOM 478 CE2 PHE A 34 -8.745 5.433 -4.453 1.00 0.00 C ATOM 479 CZ PHE A 34 -7.455 5.973 -4.403 1.00 0.00 C ATOM 480 OXT PHE A 34 -9.967 6.400 -0.575 1.00 0.00 O ATOM 0 H PHE A 34 -9.008 8.607 -1.131 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.027 8.593 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.738 8.013 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -10.684 9.391 -3.443 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.211 9.067 -3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -10.837 5.785 -4.093 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.266 7.701 -3.915 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -8.893 4.421 -4.800 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.608 5.378 -4.712 1.00 0.00 H new TER 490 PHE A 34