USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -123:sc= 0.509 (180deg=-0.888!) USER MOD Single : A 5 LYS NZ :NH3+ -126:sc= 0.52 (180deg=-0.785) USER MOD Single : A 6 GLN : amide:sc= -0.562 K(o=-0.56,f=-4.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -49:sc= 0.707 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -149:sc= -1.38! USER MOD Single : A 32 SER OG : rot -59:sc= 1.23 USER MOD Single : A 33 SER OG : rot -50:sc= 0.506 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.881 -1.654 -5.136 1.00 0.00 N ATOM 2 CA GLY A 1 10.251 -2.123 -3.877 1.00 0.00 C ATOM 3 C GLY A 1 8.918 -2.793 -4.131 1.00 0.00 C ATOM 4 O GLY A 1 8.837 -3.768 -4.882 1.00 0.00 O ATOM 0 H1 GLY A 1 11.824 -2.082 -5.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.290 -1.932 -5.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.972 -0.618 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.919 -2.822 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.110 -1.277 -3.204 1.00 0.00 H new ATOM 10 N CYS A 2 7.864 -2.267 -3.528 1.00 0.00 N ATOM 11 CA CYS A 2 6.534 -2.829 -3.698 1.00 0.00 C ATOM 12 C CYS A 2 5.627 -1.856 -4.438 1.00 0.00 C ATOM 13 O CYS A 2 4.416 -1.867 -4.254 1.00 0.00 O ATOM 14 CB CYS A 2 5.922 -3.179 -2.342 1.00 0.00 C ATOM 15 SG CYS A 2 6.862 -4.413 -1.392 1.00 0.00 S ATOM 0 H CYS A 2 7.904 -1.452 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 2 6.627 -3.739 -4.290 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.838 -2.268 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.910 -3.552 -2.499 1.00 0.00 H new ATOM 20 N GLU A 3 6.215 -1.040 -5.298 1.00 0.00 N ATOM 21 CA GLU A 3 5.461 -0.052 -6.058 1.00 0.00 C ATOM 22 C GLU A 3 4.415 -0.723 -6.936 1.00 0.00 C ATOM 23 O GLU A 3 4.567 -1.886 -7.334 1.00 0.00 O ATOM 24 CB GLU A 3 6.386 0.794 -6.939 1.00 0.00 C ATOM 25 CG GLU A 3 7.620 1.336 -6.226 1.00 0.00 C ATOM 26 CD GLU A 3 8.783 0.358 -6.198 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.562 -0.854 -6.387 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.924 0.790 -5.951 1.00 0.00 O ATOM 0 H GLU A 3 7.217 -1.042 -5.489 1.00 0.00 H new ATOM 0 HA GLU A 3 4.964 0.597 -5.337 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.708 0.192 -7.788 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.817 1.632 -7.341 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.940 2.255 -6.718 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.352 1.599 -5.203 1.00 0.00 H new ATOM 35 N GLY A 4 3.355 0.012 -7.221 1.00 0.00 N ATOM 36 CA GLY A 4 2.286 -0.501 -8.057 1.00 0.00 C ATOM 37 C GLY A 4 1.443 -1.556 -7.366 1.00 0.00 C ATOM 38 O GLY A 4 0.710 -2.294 -8.020 1.00 0.00 O ATOM 0 H GLY A 4 3.212 0.965 -6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.644 0.325 -8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.715 -0.925 -8.965 1.00 0.00 H new ATOM 42 N LYS A 5 1.550 -1.647 -6.047 1.00 0.00 N ATOM 43 CA LYS A 5 0.774 -2.622 -5.300 1.00 0.00 C ATOM 44 C LYS A 5 -0.063 -1.924 -4.244 1.00 0.00 C ATOM 45 O LYS A 5 0.156 -0.755 -3.938 1.00 0.00 O ATOM 46 CB LYS A 5 1.687 -3.671 -4.665 1.00 0.00 C ATOM 47 CG LYS A 5 2.643 -4.307 -5.663 1.00 0.00 C ATOM 48 CD LYS A 5 3.791 -5.030 -4.980 1.00 0.00 C ATOM 49 CE LYS A 5 4.815 -5.524 -5.994 1.00 0.00 C ATOM 50 NZ LYS A 5 5.471 -4.403 -6.728 1.00 0.00 N ATOM 0 H LYS A 5 2.162 -1.062 -5.478 1.00 0.00 H new ATOM 0 HA LYS A 5 0.104 -3.136 -5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.262 -3.207 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.075 -4.449 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.095 -5.010 -6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.043 -3.536 -6.322 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.274 -4.360 -4.269 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.404 -5.874 -4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.575 -6.114 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.326 -6.186 -6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.373 -4.554 -7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.018 -3.504 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.480 -4.368 -6.478 1.00 0.00 H new ATOM 64 N GLN A 6 -1.004 -2.653 -3.684 1.00 0.00 N ATOM 65 CA GLN A 6 -1.907 -2.105 -2.684 1.00 0.00 C ATOM 66 C GLN A 6 -1.658 -2.734 -1.319 1.00 0.00 C ATOM 67 O GLN A 6 -1.495 -3.953 -1.208 1.00 0.00 O ATOM 68 CB GLN A 6 -3.355 -2.341 -3.123 1.00 0.00 C ATOM 69 CG GLN A 6 -4.395 -1.887 -2.113 1.00 0.00 C ATOM 70 CD GLN A 6 -5.805 -2.229 -2.545 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.301 -3.320 -2.271 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.457 -1.301 -3.226 1.00 0.00 N ATOM 0 H GLN A 6 -1.168 -3.635 -3.904 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.724 -1.034 -2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.527 -1.819 -4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.495 -3.404 -3.318 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.190 -2.353 -1.149 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.313 -0.810 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.007 -0.409 -3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.409 -1.478 -3.545 1.00 0.00 H new ATOM 81 N CYS A 7 -1.641 -1.899 -0.288 1.00 0.00 N ATOM 82 CA CYS A 7 -1.422 -2.357 1.074 1.00 0.00 C ATOM 83 C CYS A 7 -2.642 -2.060 1.940 1.00 0.00 C ATOM 84 O CYS A 7 -3.630 -1.494 1.466 1.00 0.00 O ATOM 85 CB CYS A 7 -0.179 -1.696 1.675 1.00 0.00 C ATOM 86 SG CYS A 7 -0.211 0.124 1.647 1.00 0.00 S ATOM 0 H CYS A 7 -1.778 -0.892 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.263 -3.435 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.067 -2.030 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.700 -2.041 1.131 1.00 0.00 H new ATOM 91 N GLY A 8 -2.569 -2.457 3.201 1.00 0.00 N ATOM 92 CA GLY A 8 -3.664 -2.241 4.122 1.00 0.00 C ATOM 93 C GLY A 8 -3.798 -3.395 5.088 1.00 0.00 C ATOM 94 O GLY A 8 -2.978 -4.311 5.068 1.00 0.00 O ATOM 0 H GLY A 8 -1.761 -2.930 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.501 -1.316 4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.593 -2.119 3.565 1.00 0.00 H new ATOM 98 N LEU A 9 -4.838 -3.375 5.913 1.00 0.00 N ATOM 99 CA LEU A 9 -5.058 -4.442 6.892 1.00 0.00 C ATOM 100 C LEU A 9 -5.704 -5.664 6.239 1.00 0.00 C ATOM 101 O LEU A 9 -6.058 -6.631 6.909 1.00 0.00 O ATOM 102 CB LEU A 9 -5.895 -3.960 8.104 1.00 0.00 C ATOM 103 CG LEU A 9 -7.094 -3.014 7.846 1.00 0.00 C ATOM 104 CD1 LEU A 9 -6.632 -1.607 7.494 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.022 -3.558 6.767 1.00 0.00 C ATOM 0 H LEU A 9 -5.542 -2.637 5.927 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.078 -4.732 7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.275 -4.844 8.617 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.218 -3.457 8.795 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.658 -2.962 8.777 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.500 -0.972 7.320 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.044 -1.200 8.317 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.020 -1.640 6.593 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.850 -2.865 6.616 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.469 -3.671 5.835 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.412 -4.527 7.077 1.00 0.00 H new ATOM 117 N PHE A 10 -5.855 -5.598 4.926 1.00 0.00 N ATOM 118 CA PHE A 10 -6.446 -6.681 4.155 1.00 0.00 C ATOM 119 C PHE A 10 -5.572 -6.979 2.943 1.00 0.00 C ATOM 120 O PHE A 10 -5.998 -7.631 1.989 1.00 0.00 O ATOM 121 CB PHE A 10 -7.866 -6.301 3.706 1.00 0.00 C ATOM 122 CG PHE A 10 -7.917 -5.162 2.718 1.00 0.00 C ATOM 123 CD1 PHE A 10 -7.549 -3.878 3.092 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.334 -5.378 1.413 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.595 -2.836 2.189 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.382 -4.338 0.506 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.012 -3.066 0.894 1.00 0.00 C ATOM 0 H PHE A 10 -5.572 -4.794 4.365 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.509 -7.572 4.779 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.341 -7.175 3.261 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.453 -6.032 4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.222 -3.691 4.104 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.624 -6.371 1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.305 -1.842 2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.709 -4.520 -0.507 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.049 -2.252 0.185 1.00 0.00 H new ATOM 137 N ARG A 11 -4.342 -6.490 2.989 1.00 0.00 N ATOM 138 CA ARG A 11 -3.406 -6.674 1.894 1.00 0.00 C ATOM 139 C ARG A 11 -2.068 -7.189 2.403 1.00 0.00 C ATOM 140 O ARG A 11 -1.865 -7.330 3.606 1.00 0.00 O ATOM 141 CB ARG A 11 -3.204 -5.353 1.153 1.00 0.00 C ATOM 142 CG ARG A 11 -4.435 -4.875 0.399 1.00 0.00 C ATOM 143 CD ARG A 11 -4.711 -5.742 -0.815 1.00 0.00 C ATOM 144 NE ARG A 11 -3.537 -5.850 -1.682 1.00 0.00 N ATOM 145 CZ ARG A 11 -3.472 -6.638 -2.753 1.00 0.00 C ATOM 146 NH1 ARG A 11 -4.531 -7.356 -3.117 1.00 0.00 N ATOM 147 NH2 ARG A 11 -2.350 -6.700 -3.464 1.00 0.00 N ATOM 0 H ARG A 11 -3.969 -5.961 3.777 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.822 -7.414 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.909 -4.587 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.379 -5.465 0.449 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.299 -4.890 1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.293 -3.841 0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.016 -6.737 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.543 -5.322 -1.380 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.718 -5.287 -1.452 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.394 -7.303 -2.575 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.480 -7.959 -3.938 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.540 -6.144 -3.189 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.299 -7.303 -4.285 1.00 0.00 H new ATOM 161 N SER A 12 -1.159 -7.465 1.481 1.00 0.00 N ATOM 162 CA SER A 12 0.161 -7.959 1.829 1.00 0.00 C ATOM 163 C SER A 12 1.222 -7.296 0.957 1.00 0.00 C ATOM 164 O SER A 12 1.023 -7.117 -0.247 1.00 0.00 O ATOM 165 CB SER A 12 0.212 -9.479 1.664 1.00 0.00 C ATOM 166 OG SER A 12 -0.919 -10.092 2.262 1.00 0.00 O ATOM 0 H SER A 12 -1.315 -7.354 0.479 1.00 0.00 H new ATOM 0 HA SER A 12 0.365 -7.711 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.250 -9.733 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.124 -9.868 2.118 1.00 0.00 H new ATOM 0 HG SER A 12 -0.866 -11.063 2.143 1.00 0.00 H new ATOM 172 N CYS A 13 2.331 -6.918 1.575 1.00 0.00 N ATOM 173 CA CYS A 13 3.437 -6.280 0.875 1.00 0.00 C ATOM 174 C CYS A 13 4.727 -6.525 1.647 1.00 0.00 C ATOM 175 O CYS A 13 4.694 -7.056 2.758 1.00 0.00 O ATOM 176 CB CYS A 13 3.187 -4.773 0.715 1.00 0.00 C ATOM 177 SG CYS A 13 2.660 -4.277 -0.963 1.00 0.00 S ATOM 0 H CYS A 13 2.490 -7.044 2.575 1.00 0.00 H new ATOM 0 HA CYS A 13 3.522 -6.711 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.424 -4.464 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.100 -4.235 0.971 1.00 0.00 H new ATOM 182 N GLY A 14 5.856 -6.152 1.059 1.00 0.00 N ATOM 183 CA GLY A 14 7.131 -6.348 1.715 1.00 0.00 C ATOM 184 C GLY A 14 7.342 -5.383 2.862 1.00 0.00 C ATOM 185 O GLY A 14 6.794 -4.280 2.860 1.00 0.00 O ATOM 0 H GLY A 14 5.910 -5.717 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.192 -7.371 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.934 -6.226 0.988 1.00 0.00 H new ATOM 189 N GLY A 15 8.145 -5.796 3.838 1.00 0.00 N ATOM 190 CA GLY A 15 8.420 -4.954 4.990 1.00 0.00 C ATOM 191 C GLY A 15 9.334 -3.793 4.656 1.00 0.00 C ATOM 192 O GLY A 15 9.527 -2.891 5.467 1.00 0.00 O ATOM 0 H GLY A 15 8.612 -6.703 3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.481 -4.570 5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.876 -5.557 5.776 1.00 0.00 H new ATOM 196 N GLY A 16 9.902 -3.823 3.459 1.00 0.00 N ATOM 197 CA GLY A 16 10.783 -2.761 3.023 1.00 0.00 C ATOM 198 C GLY A 16 10.127 -1.911 1.960 1.00 0.00 C ATOM 199 O GLY A 16 10.777 -1.463 1.021 1.00 0.00 O ATOM 0 H GLY A 16 9.766 -4.570 2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.055 -2.138 3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.707 -3.188 2.633 1.00 0.00 H new ATOM 203 N CYS A 17 8.822 -1.723 2.108 1.00 0.00 N ATOM 204 CA CYS A 17 8.029 -0.936 1.176 1.00 0.00 C ATOM 205 C CYS A 17 7.082 -0.039 1.961 1.00 0.00 C ATOM 206 O CYS A 17 6.605 -0.414 3.032 1.00 0.00 O ATOM 207 CB CYS A 17 7.245 -1.864 0.247 1.00 0.00 C ATOM 208 SG CYS A 17 8.205 -3.302 -0.352 1.00 0.00 S ATOM 0 H CYS A 17 8.283 -2.114 2.881 1.00 0.00 H new ATOM 0 HA CYS A 17 8.685 -0.315 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.360 -2.224 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.895 -1.291 -0.611 1.00 0.00 H new ATOM 213 N ARG A 18 6.810 1.137 1.425 1.00 0.00 N ATOM 214 CA ARG A 18 5.952 2.098 2.098 1.00 0.00 C ATOM 215 C ARG A 18 4.487 1.788 1.858 1.00 0.00 C ATOM 216 O ARG A 18 4.135 1.154 0.867 1.00 0.00 O ATOM 217 CB ARG A 18 6.264 3.517 1.624 1.00 0.00 C ATOM 218 CG ARG A 18 6.398 4.526 2.754 1.00 0.00 C ATOM 219 CD ARG A 18 7.488 4.123 3.734 1.00 0.00 C ATOM 220 NE ARG A 18 7.935 5.248 4.556 1.00 0.00 N ATOM 221 CZ ARG A 18 9.213 5.492 4.847 1.00 0.00 C ATOM 222 NH1 ARG A 18 10.169 4.694 4.385 1.00 0.00 N ATOM 223 NH2 ARG A 18 9.536 6.539 5.601 1.00 0.00 N ATOM 0 H ARG A 18 7.171 1.451 0.524 1.00 0.00 H new ATOM 0 HA ARG A 18 6.149 2.026 3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.191 3.503 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.475 3.846 0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.624 5.509 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.448 4.613 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.117 3.328 4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.337 3.717 3.184 1.00 0.00 H new ATOM 0 HE ARG A 18 7.228 5.882 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.927 3.891 3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.145 4.885 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.806 7.156 5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.514 6.725 5.823 1.00 0.00 H new ATOM 237 N CYS A 19 3.649 2.237 2.773 1.00 0.00 N ATOM 238 CA CYS A 19 2.216 2.045 2.666 1.00 0.00 C ATOM 239 C CYS A 19 1.534 3.401 2.743 1.00 0.00 C ATOM 240 O CYS A 19 1.203 3.882 3.827 1.00 0.00 O ATOM 241 CB CYS A 19 1.706 1.122 3.777 1.00 0.00 C ATOM 242 SG CYS A 19 -0.044 0.639 3.603 1.00 0.00 S ATOM 0 H CYS A 19 3.942 2.743 3.609 1.00 0.00 H new ATOM 0 HA CYS A 19 1.984 1.571 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.320 0.221 3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.840 1.620 4.738 1.00 0.00 H new ATOM 247 N TRP A 20 1.371 4.033 1.592 1.00 0.00 N ATOM 248 CA TRP A 20 0.746 5.344 1.524 1.00 0.00 C ATOM 249 C TRP A 20 -0.767 5.206 1.412 1.00 0.00 C ATOM 250 O TRP A 20 -1.275 4.671 0.429 1.00 0.00 O ATOM 251 CB TRP A 20 1.310 6.136 0.342 1.00 0.00 C ATOM 252 CG TRP A 20 2.715 6.613 0.571 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.866 6.061 0.080 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.117 7.740 1.358 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.954 6.778 0.512 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.521 7.814 1.297 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.425 8.696 2.108 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.246 8.804 1.957 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.146 9.678 2.763 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.543 9.725 2.683 1.00 0.00 C ATOM 0 H TRP A 20 1.664 3.658 0.690 1.00 0.00 H new ATOM 0 HA TRP A 20 0.970 5.889 2.441 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.285 5.512 -0.551 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.668 6.995 0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.912 5.189 -0.555 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.927 6.573 0.285 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.347 8.668 2.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.324 8.842 1.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.622 10.421 3.346 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.077 10.505 3.206 1.00 0.00 H new ATOM 271 N PRO A 21 -1.502 5.680 2.431 1.00 0.00 N ATOM 272 CA PRO A 21 -2.966 5.601 2.465 1.00 0.00 C ATOM 273 C PRO A 21 -3.622 6.337 1.304 1.00 0.00 C ATOM 274 O PRO A 21 -3.098 7.332 0.803 1.00 0.00 O ATOM 275 CB PRO A 21 -3.341 6.267 3.794 1.00 0.00 C ATOM 276 CG PRO A 21 -2.095 6.242 4.608 1.00 0.00 C ATOM 277 CD PRO A 21 -0.961 6.338 3.630 1.00 0.00 C ATOM 0 HA PRO A 21 -3.309 4.570 2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.689 7.288 3.638 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.147 5.728 4.291 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.073 7.072 5.314 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.029 5.325 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.685 7.374 3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.067 5.835 3.998 1.00 0.00 H new ATOM 285 N THR A 22 -4.773 5.838 0.884 1.00 0.00 N ATOM 286 CA THR A 22 -5.508 6.434 -0.215 1.00 0.00 C ATOM 287 C THR A 22 -6.760 7.139 0.298 1.00 0.00 C ATOM 288 O THR A 22 -6.791 7.613 1.433 1.00 0.00 O ATOM 289 CB THR A 22 -5.907 5.371 -1.258 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.636 4.312 -0.626 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.681 4.804 -1.956 1.00 0.00 C ATOM 0 H THR A 22 -5.219 5.016 1.292 1.00 0.00 H new ATOM 0 HA THR A 22 -4.854 7.164 -0.692 1.00 0.00 H new ATOM 0 HB THR A 22 -6.539 5.851 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.153 4.014 0.173 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.991 4.057 -2.686 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.147 5.607 -2.463 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.025 4.341 -1.219 1.00 0.00 H new ATOM 299 N VAL A 23 -7.794 7.190 -0.532 1.00 0.00 N ATOM 300 CA VAL A 23 -9.040 7.844 -0.158 1.00 0.00 C ATOM 301 C VAL A 23 -9.888 6.936 0.729 1.00 0.00 C ATOM 302 O VAL A 23 -10.743 7.400 1.482 1.00 0.00 O ATOM 303 CB VAL A 23 -9.858 8.255 -1.404 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.964 9.232 -1.030 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.953 8.857 -2.469 1.00 0.00 C ATOM 0 H VAL A 23 -7.794 6.786 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.776 8.743 0.399 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.320 7.357 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.525 9.506 -1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.635 8.764 -0.310 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.525 10.127 -0.589 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.550 9.139 -3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.456 9.740 -2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.204 8.123 -2.767 1.00 0.00 H new ATOM 315 N THR A 24 -9.641 5.640 0.645 1.00 0.00 N ATOM 316 CA THR A 24 -10.388 4.680 1.435 1.00 0.00 C ATOM 317 C THR A 24 -9.647 4.353 2.732 1.00 0.00 C ATOM 318 O THR A 24 -8.488 3.933 2.702 1.00 0.00 O ATOM 319 CB THR A 24 -10.632 3.391 0.635 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.755 3.709 -0.758 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.893 2.684 1.110 1.00 0.00 C ATOM 0 H THR A 24 -8.930 5.230 0.039 1.00 0.00 H new ATOM 0 HA THR A 24 -11.350 5.127 1.684 1.00 0.00 H new ATOM 0 HB THR A 24 -9.785 2.723 0.790 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.909 2.887 -1.269 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.042 1.775 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.791 2.426 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.751 3.343 0.979 1.00 0.00 H new ATOM 329 N PRO A 25 -10.301 4.566 3.885 1.00 0.00 N ATOM 330 CA PRO A 25 -9.709 4.290 5.199 1.00 0.00 C ATOM 331 C PRO A 25 -9.310 2.825 5.351 1.00 0.00 C ATOM 332 O PRO A 25 -10.161 1.943 5.455 1.00 0.00 O ATOM 333 CB PRO A 25 -10.822 4.654 6.192 1.00 0.00 C ATOM 334 CG PRO A 25 -12.076 4.684 5.385 1.00 0.00 C ATOM 335 CD PRO A 25 -11.666 5.099 4.002 1.00 0.00 C ATOM 0 HA PRO A 25 -8.791 4.856 5.357 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.888 3.920 6.995 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.632 5.620 6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.556 3.705 5.373 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.795 5.387 5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.328 4.682 3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.687 6.182 3.883 1.00 0.00 H new ATOM 343 N GLY A 26 -8.009 2.575 5.351 1.00 0.00 N ATOM 344 CA GLY A 26 -7.510 1.221 5.480 1.00 0.00 C ATOM 345 C GLY A 26 -6.892 0.730 4.191 1.00 0.00 C ATOM 346 O GLY A 26 -6.247 -0.318 4.155 1.00 0.00 O ATOM 0 H GLY A 26 -7.286 3.290 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.769 1.180 6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.326 0.558 5.769 1.00 0.00 H new ATOM 350 N VAL A 27 -7.094 1.501 3.132 1.00 0.00 N ATOM 351 CA VAL A 27 -6.565 1.175 1.819 1.00 0.00 C ATOM 352 C VAL A 27 -5.388 2.084 1.492 1.00 0.00 C ATOM 353 O VAL A 27 -5.467 3.302 1.668 1.00 0.00 O ATOM 354 CB VAL A 27 -7.646 1.341 0.729 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.088 1.040 -0.653 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.849 0.463 1.027 1.00 0.00 C ATOM 0 H VAL A 27 -7.629 2.369 3.161 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.239 0.135 1.838 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.970 2.382 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.874 1.166 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.268 1.724 -0.871 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.722 0.014 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.598 0.596 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.538 -0.581 1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.275 0.744 1.990 1.00 0.00 H new ATOM 366 N GLY A 28 -4.305 1.497 1.019 1.00 0.00 N ATOM 367 CA GLY A 28 -3.138 2.267 0.675 1.00 0.00 C ATOM 368 C GLY A 28 -2.367 1.630 -0.455 1.00 0.00 C ATOM 369 O GLY A 28 -2.739 0.563 -0.943 1.00 0.00 O ATOM 0 H GLY A 28 -4.215 0.492 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.438 3.275 0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.493 2.362 1.549 1.00 0.00 H new ATOM 373 N ILE A 29 -1.301 2.279 -0.872 1.00 0.00 N ATOM 374 CA ILE A 29 -0.471 1.768 -1.947 1.00 0.00 C ATOM 375 C ILE A 29 0.966 1.591 -1.489 1.00 0.00 C ATOM 376 O ILE A 29 1.528 2.429 -0.779 1.00 0.00 O ATOM 377 CB ILE A 29 -0.523 2.665 -3.208 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.649 2.374 -4.153 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.544 4.139 -2.828 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.519 3.037 -5.509 1.00 0.00 C ATOM 0 H ILE A 29 -0.986 3.167 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.878 0.794 -2.219 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.447 2.430 -3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.574 2.707 -3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.733 1.296 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.581 4.747 -3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.423 4.345 -2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.356 4.382 -2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.385 2.785 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.388 2.685 -6.001 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.467 4.118 -5.382 1.00 0.00 H new ATOM 392 N CYS A 30 1.538 0.483 -1.903 1.00 0.00 N ATOM 393 CA CYS A 30 2.908 0.145 -1.564 1.00 0.00 C ATOM 394 C CYS A 30 3.866 0.886 -2.479 1.00 0.00 C ATOM 395 O CYS A 30 3.632 1.009 -3.682 1.00 0.00 O ATOM 396 CB CYS A 30 3.132 -1.358 -1.684 1.00 0.00 C ATOM 397 SG CYS A 30 1.964 -2.382 -0.729 1.00 0.00 S ATOM 0 H CYS A 30 1.069 -0.212 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 30 3.095 0.444 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.065 -1.639 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.146 -1.588 -1.357 1.00 0.00 H new ATOM 402 N SER A 31 4.935 1.386 -1.900 1.00 0.00 N ATOM 403 CA SER A 31 5.933 2.127 -2.645 1.00 0.00 C ATOM 404 C SER A 31 7.275 1.405 -2.588 1.00 0.00 C ATOM 405 O SER A 31 7.330 0.229 -2.220 1.00 0.00 O ATOM 406 CB SER A 31 6.029 3.530 -2.056 1.00 0.00 C ATOM 407 OG SER A 31 4.789 3.898 -1.493 1.00 0.00 O ATOM 0 H SER A 31 5.138 1.292 -0.905 1.00 0.00 H new ATOM 0 HA SER A 31 5.648 2.199 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.808 3.562 -1.295 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.312 4.241 -2.832 1.00 0.00 H new ATOM 0 HG SER A 31 4.671 4.868 -1.566 1.00 0.00 H new ATOM 413 N SER A 32 8.341 2.099 -2.966 1.00 0.00 N ATOM 414 CA SER A 32 9.677 1.523 -2.955 1.00 0.00 C ATOM 415 C SER A 32 10.052 1.027 -1.564 1.00 0.00 C ATOM 416 O SER A 32 10.200 -0.174 -1.352 1.00 0.00 O ATOM 417 CB SER A 32 10.687 2.561 -3.442 1.00 0.00 C ATOM 418 OG SER A 32 10.246 3.147 -4.653 1.00 0.00 O ATOM 0 H SER A 32 8.304 3.067 -3.286 1.00 0.00 H new ATOM 0 HA SER A 32 9.690 0.665 -3.627 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.819 3.333 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.659 2.090 -3.591 1.00 0.00 H new ATOM 0 HG SER A 32 10.137 2.450 -5.333 1.00 0.00 H new ATOM 424 N SER A 33 10.180 1.955 -0.630 1.00 0.00 N ATOM 425 CA SER A 33 10.537 1.643 0.741 1.00 0.00 C ATOM 426 C SER A 33 9.935 2.696 1.659 1.00 0.00 C ATOM 427 O SER A 33 10.037 2.556 2.894 1.00 0.00 O ATOM 428 CB SER A 33 12.060 1.593 0.900 1.00 0.00 C ATOM 429 OG SER A 33 12.622 0.595 0.061 1.00 0.00 O ATOM 430 OXT SER A 33 9.351 3.664 1.125 1.00 0.00 O ATOM 0 H SER A 33 10.038 2.950 -0.804 1.00 0.00 H new ATOM 0 HA SER A 33 10.142 0.663 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.488 2.565 0.654 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.315 1.387 1.939 1.00 0.00 H new ATOM 0 HG SER A 33 12.140 -0.249 0.188 1.00 0.00 H new TER 436 SER A 33