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 Set 1.1: A 22 LYS NZ :NH3+ -138:sc= 0.576 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.533 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -106:sc= -0.745 (180deg=-3.39!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.08) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0774 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= 0.298 (180deg=-0.913) USER MOD Single : A 33 THR OG1 : rot 99:sc= -0.0021 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.368 4.754 5.202 1.00 0.00 N ATOM 2 CA GLU A 1 11.751 4.875 3.848 1.00 0.00 C ATOM 3 C GLU A 1 10.484 4.015 3.767 1.00 0.00 C ATOM 4 O GLU A 1 10.546 2.800 3.781 1.00 0.00 O ATOM 5 CB GLU A 1 12.815 4.364 2.872 1.00 0.00 C ATOM 6 CG GLU A 1 12.886 5.296 1.659 1.00 0.00 C ATOM 7 CD GLU A 1 14.349 5.530 1.276 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.940 6.458 1.804 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.855 4.776 0.460 1.00 0.00 O ATOM 0 H1 GLU A 1 13.226 5.340 5.246 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.691 5.076 5.922 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.618 3.761 5.382 1.00 0.00 H new ATOM 0 HA GLU A 1 11.455 5.899 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.785 4.319 3.366 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.573 3.351 2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.345 4.859 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.403 6.246 1.889 1.00 0.00 H new ATOM 18 N CYS A 2 9.337 4.640 3.683 1.00 0.00 N ATOM 19 CA CYS A 2 8.059 3.866 3.602 1.00 0.00 C ATOM 20 C CYS A 2 7.712 3.553 2.140 1.00 0.00 C ATOM 21 O CYS A 2 8.357 4.029 1.223 1.00 0.00 O ATOM 22 CB CYS A 2 7.000 4.774 4.235 1.00 0.00 C ATOM 23 SG CYS A 2 6.700 6.209 3.170 1.00 0.00 S ATOM 0 H CYS A 2 9.229 5.654 3.667 1.00 0.00 H new ATOM 0 HA CYS A 2 8.126 2.907 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.073 4.219 4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.333 5.104 5.219 1.00 0.00 H new ATOM 28 N ARG A 3 6.699 2.752 1.918 1.00 0.00 N ATOM 29 CA ARG A 3 6.304 2.398 0.518 1.00 0.00 C ATOM 30 C ARG A 3 5.195 3.333 0.022 1.00 0.00 C ATOM 31 O ARG A 3 4.387 3.814 0.794 1.00 0.00 O ATOM 32 CB ARG A 3 5.797 0.956 0.600 1.00 0.00 C ATOM 33 CG ARG A 3 6.094 0.226 -0.712 1.00 0.00 C ATOM 34 CD ARG A 3 7.560 -0.219 -0.733 1.00 0.00 C ATOM 35 NE ARG A 3 7.784 -0.743 -2.111 1.00 0.00 N ATOM 36 CZ ARG A 3 8.747 -0.255 -2.848 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.572 0.873 -3.488 1.00 0.00 N ATOM 38 NH2 ARG A 3 9.882 -0.898 -2.948 1.00 0.00 N ATOM 0 H ARG A 3 6.127 2.327 2.648 1.00 0.00 H new ATOM 0 HA ARG A 3 7.135 2.498 -0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.277 0.439 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.725 0.948 0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.439 -0.640 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.890 0.882 -1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.228 0.614 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.750 -0.987 0.017 1.00 0.00 H new ATOM 0 HE ARG A 3 7.185 -1.483 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.685 1.370 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.323 1.255 -4.063 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.015 -1.779 -2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.634 -0.518 -3.523 1.00 0.00 H new ATOM 52 N LYS A 4 5.155 3.593 -1.261 1.00 0.00 N ATOM 53 CA LYS A 4 4.101 4.499 -1.814 1.00 0.00 C ATOM 54 C LYS A 4 3.006 3.690 -2.523 1.00 0.00 C ATOM 55 O LYS A 4 2.987 2.474 -2.472 1.00 0.00 O ATOM 56 CB LYS A 4 4.838 5.397 -2.815 1.00 0.00 C ATOM 57 CG LYS A 4 4.586 6.867 -2.470 1.00 0.00 C ATOM 58 CD LYS A 4 3.664 7.492 -3.521 1.00 0.00 C ATOM 59 CE LYS A 4 4.365 8.687 -4.175 1.00 0.00 C ATOM 60 NZ LYS A 4 3.908 9.878 -3.404 1.00 0.00 N ATOM 0 H LYS A 4 5.807 3.217 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 4 3.605 5.074 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.907 5.185 -2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.495 5.187 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.133 6.946 -1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.531 7.409 -2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.404 6.752 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.732 7.814 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.449 8.581 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.097 8.773 -5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.348 10.735 -3.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.873 9.959 -3.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.183 9.773 -2.407 1.00 0.00 H new ATOM 74 N MET A 5 2.094 4.364 -3.184 1.00 0.00 N ATOM 75 CA MET A 5 0.991 3.652 -3.904 1.00 0.00 C ATOM 76 C MET A 5 1.563 2.817 -5.057 1.00 0.00 C ATOM 77 O MET A 5 2.541 3.192 -5.678 1.00 0.00 O ATOM 78 CB MET A 5 0.082 4.761 -4.449 1.00 0.00 C ATOM 79 CG MET A 5 -1.283 4.697 -3.758 1.00 0.00 C ATOM 80 SD MET A 5 -2.391 3.619 -4.700 1.00 0.00 S ATOM 81 CE MET A 5 -3.773 4.779 -4.845 1.00 0.00 C ATOM 0 H MET A 5 2.067 5.381 -3.256 1.00 0.00 H new ATOM 0 HA MET A 5 0.451 2.968 -3.250 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.540 5.736 -4.280 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.040 4.648 -5.526 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.170 4.320 -2.742 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.710 5.697 -3.681 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.577 4.472 -4.176 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.438 5.780 -4.574 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.137 4.784 -5.872 1.00 0.00 H new ATOM 91 N PHE A 6 0.955 1.687 -5.343 1.00 0.00 N ATOM 92 CA PHE A 6 1.446 0.807 -6.455 1.00 0.00 C ATOM 93 C PHE A 6 2.938 0.485 -6.271 1.00 0.00 C ATOM 94 O PHE A 6 3.711 0.522 -7.211 1.00 0.00 O ATOM 95 CB PHE A 6 1.227 1.609 -7.749 1.00 0.00 C ATOM 96 CG PHE A 6 -0.192 2.131 -7.813 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.274 1.246 -7.721 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.422 3.502 -7.973 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.584 1.733 -7.790 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.733 3.990 -8.041 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.814 3.105 -7.949 1.00 0.00 C ATOM 0 H PHE A 6 0.134 1.335 -4.850 1.00 0.00 H new ATOM 0 HA PHE A 6 0.915 -0.145 -6.476 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.930 2.441 -7.792 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.428 0.977 -8.614 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.097 0.188 -7.597 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.412 4.184 -8.044 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.418 1.050 -7.721 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.910 5.048 -8.164 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.825 3.481 -8.001 1.00 0.00 H new ATOM 111 N GLY A 7 3.346 0.170 -5.066 1.00 0.00 N ATOM 112 CA GLY A 7 4.782 -0.150 -4.819 1.00 0.00 C ATOM 113 C GLY A 7 4.942 -1.651 -4.582 1.00 0.00 C ATOM 114 O GLY A 7 5.049 -2.426 -5.512 1.00 0.00 O ATOM 0 H GLY A 7 2.744 0.121 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.385 0.160 -5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.145 0.405 -3.954 1.00 0.00 H new ATOM 118 N GLY A 8 4.959 -2.065 -3.341 1.00 0.00 N ATOM 119 CA GLY A 8 5.114 -3.516 -3.032 1.00 0.00 C ATOM 120 C GLY A 8 5.443 -3.689 -1.547 1.00 0.00 C ATOM 121 O GLY A 8 6.317 -3.030 -1.015 1.00 0.00 O ATOM 0 H GLY A 8 4.872 -1.457 -2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.196 -4.051 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.907 -3.946 -3.644 1.00 0.00 H new ATOM 125 N CYS A 9 4.746 -4.571 -0.876 1.00 0.00 N ATOM 126 CA CYS A 9 5.008 -4.794 0.579 1.00 0.00 C ATOM 127 C CYS A 9 4.714 -6.251 0.964 1.00 0.00 C ATOM 128 O CYS A 9 4.487 -7.094 0.116 1.00 0.00 O ATOM 129 CB CYS A 9 4.051 -3.840 1.302 1.00 0.00 C ATOM 130 SG CYS A 9 2.370 -4.055 0.663 1.00 0.00 S ATOM 0 H CYS A 9 4.005 -5.148 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 9 6.049 -4.608 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.070 -4.035 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.375 -2.809 1.160 1.00 0.00 H new ATOM 135 N SER A 10 4.715 -6.548 2.241 1.00 0.00 N ATOM 136 CA SER A 10 4.434 -7.943 2.699 1.00 0.00 C ATOM 137 C SER A 10 3.347 -7.920 3.778 1.00 0.00 C ATOM 138 O SER A 10 2.302 -8.526 3.630 1.00 0.00 O ATOM 139 CB SER A 10 5.758 -8.444 3.275 1.00 0.00 C ATOM 140 OG SER A 10 6.565 -8.953 2.221 1.00 0.00 O ATOM 0 H SER A 10 4.900 -5.880 2.989 1.00 0.00 H new ATOM 0 HA SER A 10 4.076 -8.587 1.895 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.276 -7.632 3.786 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.574 -9.222 4.016 1.00 0.00 H new ATOM 0 HG SER A 10 7.416 -9.274 2.586 1.00 0.00 H new ATOM 146 N VAL A 11 3.580 -7.210 4.854 1.00 0.00 N ATOM 147 CA VAL A 11 2.556 -7.124 5.941 1.00 0.00 C ATOM 148 C VAL A 11 1.882 -5.750 5.890 1.00 0.00 C ATOM 149 O VAL A 11 2.381 -4.831 5.268 1.00 0.00 O ATOM 150 CB VAL A 11 3.327 -7.298 7.257 1.00 0.00 C ATOM 151 CG1 VAL A 11 2.342 -7.502 8.409 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.252 -8.516 7.167 1.00 0.00 C ATOM 0 H VAL A 11 4.437 -6.685 5.027 1.00 0.00 H new ATOM 0 HA VAL A 11 1.778 -7.881 5.840 1.00 0.00 H new ATOM 0 HB VAL A 11 3.923 -6.403 7.436 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.893 -7.625 9.341 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.688 -6.634 8.486 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.742 -8.393 8.222 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.795 -8.631 8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.658 -9.411 6.979 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.962 -8.374 6.352 1.00 0.00 H new ATOM 162 N ASP A 12 0.752 -5.604 6.533 1.00 0.00 N ATOM 163 CA ASP A 12 0.036 -4.292 6.516 1.00 0.00 C ATOM 164 C ASP A 12 0.950 -3.158 7.001 1.00 0.00 C ATOM 165 O ASP A 12 0.838 -2.031 6.555 1.00 0.00 O ATOM 166 CB ASP A 12 -1.157 -4.462 7.461 1.00 0.00 C ATOM 167 CG ASP A 12 -2.442 -4.066 6.727 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.777 -2.892 6.754 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.064 -4.940 6.147 1.00 0.00 O ATOM 0 H ASP A 12 0.293 -6.339 7.071 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.279 -4.025 5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.222 -5.495 7.801 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.025 -3.842 8.348 1.00 0.00 H new ATOM 174 N SER A 13 1.852 -3.449 7.907 1.00 0.00 N ATOM 175 CA SER A 13 2.777 -2.394 8.421 1.00 0.00 C ATOM 176 C SER A 13 4.055 -2.337 7.569 1.00 0.00 C ATOM 177 O SER A 13 5.156 -2.379 8.084 1.00 0.00 O ATOM 178 CB SER A 13 3.099 -2.824 9.854 1.00 0.00 C ATOM 179 OG SER A 13 3.486 -1.685 10.612 1.00 0.00 O ATOM 0 H SER A 13 1.987 -4.375 8.313 1.00 0.00 H new ATOM 0 HA SER A 13 2.334 -1.399 8.381 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.229 -3.298 10.308 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.900 -3.563 9.853 1.00 0.00 H new ATOM 0 HG SER A 13 3.691 -1.958 11.531 1.00 0.00 H new ATOM 185 N ASP A 14 3.916 -2.232 6.268 1.00 0.00 N ATOM 186 CA ASP A 14 5.120 -2.163 5.382 1.00 0.00 C ATOM 187 C ASP A 14 4.992 -1.009 4.376 1.00 0.00 C ATOM 188 O ASP A 14 5.696 -0.963 3.386 1.00 0.00 O ATOM 189 CB ASP A 14 5.153 -3.507 4.650 1.00 0.00 C ATOM 190 CG ASP A 14 5.945 -4.524 5.475 1.00 0.00 C ATOM 191 OD1 ASP A 14 5.419 -4.985 6.473 1.00 0.00 O ATOM 192 OD2 ASP A 14 7.063 -4.824 5.093 1.00 0.00 O ATOM 0 H ASP A 14 3.020 -2.191 5.782 1.00 0.00 H new ATOM 0 HA ASP A 14 6.032 -1.981 5.951 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.138 -3.868 4.487 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.610 -3.386 3.668 1.00 0.00 H new ATOM 197 N CYS A 15 4.101 -0.076 4.622 1.00 0.00 N ATOM 198 CA CYS A 15 3.932 1.072 3.679 1.00 0.00 C ATOM 199 C CYS A 15 3.868 2.392 4.457 1.00 0.00 C ATOM 200 O CYS A 15 4.074 2.426 5.656 1.00 0.00 O ATOM 201 CB CYS A 15 2.604 0.813 2.962 1.00 0.00 C ATOM 202 SG CYS A 15 2.601 -0.855 2.255 1.00 0.00 S ATOM 0 H CYS A 15 3.485 -0.062 5.435 1.00 0.00 H new ATOM 0 HA CYS A 15 4.764 1.152 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.775 0.922 3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.456 1.552 2.174 1.00 0.00 H new ATOM 207 N CYS A 16 3.578 3.477 3.782 1.00 0.00 N ATOM 208 CA CYS A 16 3.491 4.797 4.479 1.00 0.00 C ATOM 209 C CYS A 16 2.109 4.962 5.129 1.00 0.00 C ATOM 210 O CYS A 16 1.323 4.032 5.182 1.00 0.00 O ATOM 211 CB CYS A 16 3.705 5.844 3.380 1.00 0.00 C ATOM 212 SG CYS A 16 4.992 7.010 3.894 1.00 0.00 S ATOM 0 H CYS A 16 3.398 3.505 2.778 1.00 0.00 H new ATOM 0 HA CYS A 16 4.228 4.894 5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.994 5.355 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.774 6.377 3.185 1.00 0.00 H new ATOM 217 N ALA A 17 1.810 6.136 5.629 1.00 0.00 N ATOM 218 CA ALA A 17 0.486 6.363 6.277 1.00 0.00 C ATOM 219 C ALA A 17 -0.651 6.192 5.262 1.00 0.00 C ATOM 220 O ALA A 17 -0.494 6.474 4.088 1.00 0.00 O ATOM 221 CB ALA A 17 0.527 7.804 6.796 1.00 0.00 C ATOM 0 H ALA A 17 2.429 6.947 5.615 1.00 0.00 H new ATOM 0 HA ALA A 17 0.303 5.647 7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.417 8.041 7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.343 7.910 7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.684 8.487 5.961 1.00 0.00 H new ATOM 227 N HIS A 18 -1.793 5.731 5.718 1.00 0.00 N ATOM 228 CA HIS A 18 -2.973 5.529 4.812 1.00 0.00 C ATOM 229 C HIS A 18 -2.653 4.516 3.702 1.00 0.00 C ATOM 230 O HIS A 18 -3.260 4.533 2.649 1.00 0.00 O ATOM 231 CB HIS A 18 -3.285 6.910 4.216 1.00 0.00 C ATOM 232 CG HIS A 18 -3.602 7.888 5.319 1.00 0.00 C ATOM 233 ND1 HIS A 18 -3.743 9.247 5.083 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.810 7.721 6.668 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.019 9.838 6.259 1.00 0.00 C ATOM 236 NE2 HIS A 18 -4.071 8.953 7.258 1.00 0.00 N ATOM 0 H HIS A 18 -1.960 5.483 6.693 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.826 5.126 5.358 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.433 7.266 3.637 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.129 6.837 3.530 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.776 6.776 7.190 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.179 10.899 6.381 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.261 9.141 8.242 1.00 0.00 H new ATOM 244 N LEU A 19 -1.717 3.628 3.931 1.00 0.00 N ATOM 245 CA LEU A 19 -1.373 2.611 2.890 1.00 0.00 C ATOM 246 C LEU A 19 -1.363 1.210 3.510 1.00 0.00 C ATOM 247 O LEU A 19 -0.471 0.860 4.261 1.00 0.00 O ATOM 248 CB LEU A 19 0.024 2.991 2.392 1.00 0.00 C ATOM 249 CG LEU A 19 -0.091 4.013 1.264 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.129 4.935 1.278 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.167 3.286 -0.081 1.00 0.00 C ATOM 0 H LEU A 19 -1.177 3.564 4.794 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.097 2.596 2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.612 3.404 3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.549 2.103 2.039 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.994 4.607 1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.044 5.663 0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.180 5.456 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.034 4.343 1.139 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.249 4.017 -0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.734 2.689 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.040 2.634 -0.093 1.00 0.00 H new ATOM 263 N GLY A 20 -2.352 0.410 3.201 1.00 0.00 N ATOM 264 CA GLY A 20 -2.409 -0.969 3.767 1.00 0.00 C ATOM 265 C GLY A 20 -1.898 -1.968 2.727 1.00 0.00 C ATOM 266 O GLY A 20 -2.218 -1.876 1.556 1.00 0.00 O ATOM 0 H GLY A 20 -3.123 0.654 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.804 -1.028 4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.432 -1.215 4.051 1.00 0.00 H new ATOM 270 N CYS A 21 -1.107 -2.925 3.146 1.00 0.00 N ATOM 271 CA CYS A 21 -0.574 -3.937 2.183 1.00 0.00 C ATOM 272 C CYS A 21 -1.697 -4.880 1.734 1.00 0.00 C ATOM 273 O CYS A 21 -2.317 -5.550 2.539 1.00 0.00 O ATOM 274 CB CYS A 21 0.504 -4.704 2.953 1.00 0.00 C ATOM 275 SG CYS A 21 1.596 -5.548 1.783 1.00 0.00 S ATOM 0 H CYS A 21 -0.808 -3.049 4.113 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.169 -3.474 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.080 -4.018 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.041 -5.429 3.623 1.00 0.00 H new ATOM 280 N LYS A 22 -1.964 -4.925 0.452 1.00 0.00 N ATOM 281 CA LYS A 22 -3.052 -5.813 -0.067 1.00 0.00 C ATOM 282 C LYS A 22 -2.616 -7.285 -0.031 1.00 0.00 C ATOM 283 O LYS A 22 -1.498 -7.605 -0.380 1.00 0.00 O ATOM 284 CB LYS A 22 -3.280 -5.358 -1.511 1.00 0.00 C ATOM 285 CG LYS A 22 -4.466 -4.392 -1.564 1.00 0.00 C ATOM 286 CD LYS A 22 -5.650 -5.075 -2.255 1.00 0.00 C ATOM 287 CE LYS A 22 -6.953 -4.374 -1.859 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.138 -3.289 -2.867 1.00 0.00 N ATOM 0 H LYS A 22 -1.474 -4.383 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.958 -5.741 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.384 -4.871 -1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.472 -6.221 -2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.746 -4.087 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.188 -3.487 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.521 -5.040 -3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.691 -6.127 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.793 -5.069 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.890 -3.967 -0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.461 -2.423 -2.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.234 -3.103 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.848 -3.583 -3.568 1.00 0.00 H new ATOM 302 N PRO A 23 -3.520 -8.136 0.395 1.00 0.00 N ATOM 303 CA PRO A 23 -3.224 -9.591 0.476 1.00 0.00 C ATOM 304 C PRO A 23 -3.274 -10.255 -0.912 1.00 0.00 C ATOM 305 O PRO A 23 -2.833 -11.376 -1.079 1.00 0.00 O ATOM 306 CB PRO A 23 -4.340 -10.131 1.367 1.00 0.00 C ATOM 307 CG PRO A 23 -5.474 -9.167 1.213 1.00 0.00 C ATOM 308 CD PRO A 23 -4.887 -7.827 0.841 1.00 0.00 C ATOM 0 HA PRO A 23 -2.225 -9.792 0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.634 -11.135 1.063 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.017 -10.195 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.165 -9.509 0.443 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.042 -9.092 2.141 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.464 -7.347 0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.883 -7.145 1.692 1.00 0.00 H new ATOM 316 N THR A 24 -3.815 -9.583 -1.904 1.00 0.00 N ATOM 317 CA THR A 24 -3.901 -10.191 -3.270 1.00 0.00 C ATOM 318 C THR A 24 -2.606 -9.956 -4.061 1.00 0.00 C ATOM 319 O THR A 24 -1.952 -10.895 -4.475 1.00 0.00 O ATOM 320 CB THR A 24 -5.085 -9.493 -3.956 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.022 -8.091 -3.720 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.400 -10.047 -3.404 1.00 0.00 C ATOM 0 H THR A 24 -4.200 -8.642 -1.825 1.00 0.00 H new ATOM 0 HA THR A 24 -4.040 -11.271 -3.217 1.00 0.00 H new ATOM 0 HB THR A 24 -5.036 -9.679 -5.029 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.778 -7.651 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.238 -9.550 -3.893 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.452 -11.119 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.448 -9.868 -2.330 1.00 0.00 H new ATOM 330 N LEU A 25 -2.238 -8.717 -4.286 1.00 0.00 N ATOM 331 CA LEU A 25 -0.990 -8.433 -5.065 1.00 0.00 C ATOM 332 C LEU A 25 0.165 -8.002 -4.144 1.00 0.00 C ATOM 333 O LEU A 25 1.260 -7.740 -4.608 1.00 0.00 O ATOM 334 CB LEU A 25 -1.372 -7.299 -6.021 1.00 0.00 C ATOM 335 CG LEU A 25 -2.028 -7.886 -7.274 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.525 -7.570 -7.267 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.386 -7.275 -8.522 1.00 0.00 C ATOM 0 H LEU A 25 -2.746 -7.893 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.636 -9.319 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.057 -6.609 -5.528 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.486 -6.727 -6.296 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.885 -8.967 -7.282 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.989 -7.989 -8.160 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.985 -8.006 -6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.669 -6.490 -7.256 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.853 -7.693 -9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.527 -6.194 -8.512 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.320 -7.502 -8.531 1.00 0.00 H new ATOM 349 N LYS A 26 -0.067 -7.925 -2.850 1.00 0.00 N ATOM 350 CA LYS A 26 1.012 -7.515 -1.891 1.00 0.00 C ATOM 351 C LYS A 26 1.515 -6.105 -2.218 1.00 0.00 C ATOM 352 O LYS A 26 2.703 -5.863 -2.310 1.00 0.00 O ATOM 353 CB LYS A 26 2.135 -8.554 -2.045 1.00 0.00 C ATOM 354 CG LYS A 26 1.670 -9.905 -1.495 1.00 0.00 C ATOM 355 CD LYS A 26 2.331 -10.163 -0.138 1.00 0.00 C ATOM 356 CE LYS A 26 1.253 -10.413 0.922 1.00 0.00 C ATOM 357 NZ LYS A 26 0.748 -9.061 1.305 1.00 0.00 N ATOM 0 H LYS A 26 -0.967 -8.131 -2.415 1.00 0.00 H new ATOM 0 HA LYS A 26 0.646 -7.484 -0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.409 -8.653 -3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.026 -8.221 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.585 -9.912 -1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.927 -10.701 -2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.996 -11.024 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.944 -9.308 0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.450 -11.034 0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.665 -10.937 1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.751 -8.970 2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.363 -8.331 0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.222 -8.939 0.949 1.00 0.00 H new ATOM 371 N TYR A 27 0.610 -5.174 -2.381 1.00 0.00 N ATOM 372 CA TYR A 27 1.022 -3.768 -2.691 1.00 0.00 C ATOM 373 C TYR A 27 0.313 -2.785 -1.744 1.00 0.00 C ATOM 374 O TYR A 27 -0.736 -3.081 -1.203 1.00 0.00 O ATOM 375 CB TYR A 27 0.620 -3.537 -4.159 1.00 0.00 C ATOM 376 CG TYR A 27 -0.855 -3.217 -4.269 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.793 -4.252 -4.381 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.283 -1.884 -4.273 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.155 -3.953 -4.494 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.645 -1.585 -4.387 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.581 -2.619 -4.497 1.00 0.00 C ATOM 382 OH TYR A 27 -4.925 -2.325 -4.610 1.00 0.00 O ATOM 0 H TYR A 27 -0.397 -5.325 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 27 2.091 -3.608 -2.551 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.206 -2.719 -4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.849 -4.426 -4.747 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.464 -5.281 -4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.561 -1.085 -4.188 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.878 -4.751 -4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.974 -0.556 -4.390 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.050 -1.353 -4.594 1.00 0.00 H new ATOM 392 N CYS A 28 0.885 -1.624 -1.530 1.00 0.00 N ATOM 393 CA CYS A 28 0.247 -0.633 -0.602 1.00 0.00 C ATOM 394 C CYS A 28 -0.897 0.103 -1.302 1.00 0.00 C ATOM 395 O CYS A 28 -0.755 0.585 -2.411 1.00 0.00 O ATOM 396 CB CYS A 28 1.354 0.356 -0.215 1.00 0.00 C ATOM 397 SG CYS A 28 2.842 -0.551 0.273 1.00 0.00 S ATOM 0 H CYS A 28 1.761 -1.320 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.177 -1.127 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.577 1.014 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.018 0.990 0.606 1.00 0.00 H new ATOM 402 N ALA A 29 -2.029 0.196 -0.652 1.00 0.00 N ATOM 403 CA ALA A 29 -3.197 0.903 -1.257 1.00 0.00 C ATOM 404 C ALA A 29 -3.497 2.188 -0.479 1.00 0.00 C ATOM 405 O ALA A 29 -3.789 2.153 0.700 1.00 0.00 O ATOM 406 CB ALA A 29 -4.363 -0.079 -1.133 1.00 0.00 C ATOM 0 H ALA A 29 -2.195 -0.190 0.277 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.014 1.191 -2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.262 0.368 -1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.125 -0.996 -1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.534 -0.310 -0.082 1.00 0.00 H new ATOM 412 N TRP A 30 -3.431 3.322 -1.134 1.00 0.00 N ATOM 413 CA TRP A 30 -3.718 4.612 -0.437 1.00 0.00 C ATOM 414 C TRP A 30 -5.207 4.700 -0.084 1.00 0.00 C ATOM 415 O TRP A 30 -6.062 4.666 -0.950 1.00 0.00 O ATOM 416 CB TRP A 30 -3.332 5.705 -1.438 1.00 0.00 C ATOM 417 CG TRP A 30 -3.445 7.047 -0.787 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.582 7.774 -0.697 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.405 7.831 -0.135 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.307 8.953 -0.029 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.977 9.037 0.335 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.031 7.618 0.090 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.218 9.993 1.009 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.263 8.579 0.766 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.856 9.765 1.223 1.00 0.00 C ATOM 0 H TRP A 30 -3.191 3.408 -2.121 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.165 4.709 0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.313 5.546 -1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.982 5.658 -2.312 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.547 7.481 -1.084 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.001 9.673 0.171 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.565 6.709 -0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.679 10.903 1.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.789 8.404 0.935 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.260 10.502 1.740 1.00 0.00 H new ATOM 436 N ASP A 31 -5.521 4.813 1.183 1.00 0.00 N ATOM 437 CA ASP A 31 -6.952 4.904 1.604 1.00 0.00 C ATOM 438 C ASP A 31 -7.220 6.264 2.264 1.00 0.00 C ATOM 439 O ASP A 31 -7.544 6.348 3.435 1.00 0.00 O ATOM 440 CB ASP A 31 -7.144 3.760 2.607 1.00 0.00 C ATOM 441 CG ASP A 31 -7.455 2.463 1.854 1.00 0.00 C ATOM 442 OD1 ASP A 31 -6.517 1.774 1.487 1.00 0.00 O ATOM 443 OD2 ASP A 31 -8.625 2.180 1.656 1.00 0.00 O ATOM 0 H ASP A 31 -4.845 4.846 1.946 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.641 4.821 0.764 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.244 3.636 3.209 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.957 3.997 3.294 1.00 0.00 H new ATOM 448 N GLY A 32 -7.089 7.329 1.513 1.00 0.00 N ATOM 449 CA GLY A 32 -7.336 8.691 2.080 1.00 0.00 C ATOM 450 C GLY A 32 -7.897 9.614 0.991 1.00 0.00 C ATOM 451 O GLY A 32 -7.708 10.816 1.030 1.00 0.00 O ATOM 0 H GLY A 32 -6.821 7.314 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.037 8.627 2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.408 9.103 2.477 1.00 0.00 H new ATOM 455 N THR A 33 -8.585 9.062 0.018 1.00 0.00 N ATOM 456 CA THR A 33 -9.161 9.895 -1.079 1.00 0.00 C ATOM 457 C THR A 33 -10.518 9.328 -1.512 1.00 0.00 C ATOM 458 O THR A 33 -11.506 10.035 -1.570 1.00 0.00 O ATOM 459 CB THR A 33 -8.146 9.795 -2.220 1.00 0.00 C ATOM 460 OG1 THR A 33 -6.925 10.407 -1.824 1.00 0.00 O ATOM 461 CG2 THR A 33 -8.689 10.502 -3.463 1.00 0.00 C ATOM 0 H THR A 33 -8.772 8.062 -0.061 1.00 0.00 H new ATOM 0 HA THR A 33 -9.331 10.928 -0.774 1.00 0.00 H new ATOM 0 HB THR A 33 -7.971 8.744 -2.452 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.291 9.717 -1.537 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.962 10.427 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.623 10.031 -3.770 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.870 11.552 -3.234 1.00 0.00 H new ATOM 469 N PHE A 34 -10.562 8.059 -1.819 1.00 0.00 N ATOM 470 CA PHE A 34 -11.845 7.425 -2.258 1.00 0.00 C ATOM 471 C PHE A 34 -12.208 6.240 -1.349 1.00 0.00 C ATOM 472 O PHE A 34 -13.384 5.926 -1.268 1.00 0.00 O ATOM 473 CB PHE A 34 -11.594 6.962 -3.702 1.00 0.00 C ATOM 474 CG PHE A 34 -10.627 5.794 -3.726 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.246 6.026 -3.777 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.114 4.481 -3.695 1.00 0.00 C ATOM 477 CE1 PHE A 34 -8.355 4.947 -3.797 1.00 0.00 C ATOM 478 CE2 PHE A 34 -10.222 3.402 -3.716 1.00 0.00 C ATOM 479 CZ PHE A 34 -8.843 3.635 -3.766 1.00 0.00 C ATOM 480 OXT PHE A 34 -11.308 5.668 -0.751 1.00 0.00 O ATOM 0 H PHE A 34 -9.761 7.429 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.684 8.119 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -12.537 6.671 -4.166 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.191 7.787 -4.290 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.869 7.038 -3.801 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.178 4.301 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.291 5.126 -3.836 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -10.598 2.390 -3.694 1.00 0.00 H new ATOM 0 HZ PHE A 34 -8.155 2.803 -3.781 1.00 0.00 H new