USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 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 Set 1.1: A 4 SER OG : rot -39:sc= 1.07 USER MOD Set 1.2: A 16 THR OG1 : rot 167:sc= 0.539 USER MOD Single : A 1 SER N :NH3+ 146:sc= 0.0488 (180deg=0.000312) USER MOD Single : A 1 SER OG : rot -53:sc= 0.893 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0466 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.032) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 1.45 (180deg=1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 49:sc= 1.22 USER MOD Single : A 22 SER OG : rot 48:sc= 1.24 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.989 6.356 -11.329 1.00 0.00 N ATOM 2 CA SER A 1 0.596 6.057 -9.937 1.00 0.00 C ATOM 3 C SER A 1 1.089 7.126 -8.966 1.00 0.00 C ATOM 4 O SER A 1 1.680 6.806 -7.937 1.00 0.00 O ATOM 5 CB SER A 1 1.178 4.692 -9.582 1.00 0.00 C ATOM 6 OG SER A 1 0.755 3.722 -10.522 1.00 0.00 O ATOM 0 H1 SER A 1 1.178 5.467 -11.835 1.00 0.00 H new ATOM 0 H2 SER A 1 0.219 6.868 -11.805 1.00 0.00 H new ATOM 0 H3 SER A 1 1.847 6.943 -11.329 1.00 0.00 H new ATOM 0 HA SER A 1 -0.491 6.048 -9.855 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.267 4.745 -9.568 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.860 4.402 -8.581 1.00 0.00 H new ATOM 0 HG SER A 1 -0.221 3.748 -10.602 1.00 0.00 H new ATOM 14 N ALA A 2 0.827 8.400 -9.285 1.00 0.00 N ATOM 15 CA ALA A 2 1.233 9.496 -8.408 1.00 0.00 C ATOM 16 C ALA A 2 0.521 9.338 -7.074 1.00 0.00 C ATOM 17 O ALA A 2 1.146 9.241 -6.022 1.00 0.00 O ATOM 18 CB ALA A 2 0.909 10.840 -9.042 1.00 0.00 C ATOM 0 H ALA A 2 0.342 8.691 -10.134 1.00 0.00 H new ATOM 0 HA ALA A 2 2.311 9.463 -8.251 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.219 11.642 -8.373 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.439 10.933 -9.990 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.164 10.910 -9.219 1.00 0.00 H new ATOM 24 N ILE A 3 -0.796 9.243 -7.149 1.00 0.00 N ATOM 25 CA ILE A 3 -1.610 9.016 -5.981 1.00 0.00 C ATOM 26 C ILE A 3 -1.782 7.511 -5.839 1.00 0.00 C ATOM 27 O ILE A 3 -2.775 6.945 -6.300 1.00 0.00 O ATOM 28 CB ILE A 3 -2.989 9.707 -6.088 1.00 0.00 C ATOM 29 CG1 ILE A 3 -2.811 11.193 -6.423 1.00 0.00 C ATOM 30 CG2 ILE A 3 -3.767 9.545 -4.787 1.00 0.00 C ATOM 31 CD1 ILE A 3 -4.116 11.934 -6.629 1.00 0.00 C ATOM 0 H ILE A 3 -1.323 9.321 -8.019 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.120 9.444 -5.106 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.556 9.234 -6.890 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.255 11.673 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.207 11.282 -7.326 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.735 10.037 -4.878 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.916 8.485 -4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.206 9.997 -3.969 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.909 12.978 -6.862 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.666 11.480 -7.454 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.714 11.877 -5.720 1.00 0.00 H new ATOM 43 N SER A 4 -0.764 6.875 -5.266 1.00 0.00 N ATOM 44 CA SER A 4 -0.709 5.428 -5.093 1.00 0.00 C ATOM 45 C SER A 4 -1.791 4.904 -4.144 1.00 0.00 C ATOM 46 O SER A 4 -1.492 4.322 -3.103 1.00 0.00 O ATOM 47 CB SER A 4 0.670 5.066 -4.560 1.00 0.00 C ATOM 48 OG SER A 4 1.664 5.919 -5.112 1.00 0.00 O ATOM 0 H SER A 4 0.058 7.358 -4.904 1.00 0.00 H new ATOM 0 HA SER A 4 -0.893 4.960 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.678 5.147 -3.473 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.898 4.028 -4.804 1.00 0.00 H new ATOM 0 HG SER A 4 1.461 6.090 -6.055 1.00 0.00 H new ATOM 54 N CYS A 5 -3.035 5.120 -4.513 1.00 0.00 N ATOM 55 CA CYS A 5 -4.170 4.695 -3.723 1.00 0.00 C ATOM 56 C CYS A 5 -5.200 4.004 -4.603 1.00 0.00 C ATOM 57 O CYS A 5 -5.740 2.956 -4.256 1.00 0.00 O ATOM 58 CB CYS A 5 -4.800 5.905 -3.045 1.00 0.00 C ATOM 59 SG CYS A 5 -4.046 6.368 -1.450 1.00 0.00 S ATOM 0 H CYS A 5 -3.289 5.599 -5.377 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.829 3.989 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.736 6.757 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.859 5.704 -2.885 1.00 0.00 H new ATOM 64 N GLY A 6 -5.461 4.608 -5.750 1.00 0.00 N ATOM 65 CA GLY A 6 -6.424 4.060 -6.687 1.00 0.00 C ATOM 66 C GLY A 6 -6.051 2.672 -7.174 1.00 0.00 C ATOM 67 O GLY A 6 -6.924 1.855 -7.465 1.00 0.00 O ATOM 0 H GLY A 6 -5.020 5.476 -6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.404 4.021 -6.212 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.511 4.729 -7.543 1.00 0.00 H new ATOM 71 N GLU A 7 -4.755 2.408 -7.275 1.00 0.00 N ATOM 72 CA GLU A 7 -4.283 1.114 -7.740 1.00 0.00 C ATOM 73 C GLU A 7 -4.345 0.058 -6.649 1.00 0.00 C ATOM 74 O GLU A 7 -4.164 0.345 -5.466 1.00 0.00 O ATOM 75 CB GLU A 7 -2.847 1.195 -8.241 1.00 0.00 C ATOM 76 CG GLU A 7 -2.640 2.148 -9.396 1.00 0.00 C ATOM 77 CD GLU A 7 -2.142 3.509 -8.955 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.029 3.737 -7.733 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.839 4.345 -9.834 1.00 0.00 O ATOM 0 H GLU A 7 -4.016 3.071 -7.042 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.947 0.828 -8.556 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.204 1.499 -7.415 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.525 0.199 -8.546 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.925 1.714 -10.095 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.580 2.268 -9.935 1.00 0.00 H new ATOM 86 N THR A 8 -4.549 -1.173 -7.069 1.00 0.00 N ATOM 87 CA THR A 8 -4.586 -2.298 -6.156 1.00 0.00 C ATOM 88 C THR A 8 -3.157 -2.711 -5.812 1.00 0.00 C ATOM 89 O THR A 8 -2.216 -2.374 -6.543 1.00 0.00 O ATOM 90 CB THR A 8 -5.349 -3.484 -6.769 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.989 -3.630 -8.150 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.853 -3.285 -6.648 1.00 0.00 C ATOM 0 H THR A 8 -4.693 -1.422 -8.048 1.00 0.00 H new ATOM 0 HA THR A 8 -5.111 -1.998 -5.249 1.00 0.00 H new ATOM 0 HB THR A 8 -5.077 -4.387 -6.222 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.476 -4.388 -8.537 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.369 -4.138 -7.089 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.125 -3.200 -5.596 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.143 -2.374 -7.172 1.00 0.00 H new ATOM 100 N CYS A 9 -2.971 -3.403 -4.700 1.00 0.00 N ATOM 101 CA CYS A 9 -1.641 -3.806 -4.305 1.00 0.00 C ATOM 102 C CYS A 9 -1.668 -5.050 -3.429 1.00 0.00 C ATOM 103 O CYS A 9 -1.957 -4.975 -2.240 1.00 0.00 O ATOM 104 CB CYS A 9 -0.961 -2.660 -3.575 1.00 0.00 C ATOM 105 SG CYS A 9 0.779 -2.966 -3.179 1.00 0.00 S ATOM 0 H CYS A 9 -3.716 -3.692 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.077 -4.054 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.031 -1.761 -4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.503 -2.459 -2.651 1.00 0.00 H new ATOM 110 N PHE A 10 -1.367 -6.185 -4.027 1.00 0.00 N ATOM 111 CA PHE A 10 -1.352 -7.453 -3.314 1.00 0.00 C ATOM 112 C PHE A 10 0.056 -7.790 -2.801 1.00 0.00 C ATOM 113 O PHE A 10 0.441 -8.959 -2.775 1.00 0.00 O ATOM 114 CB PHE A 10 -1.839 -8.572 -4.240 1.00 0.00 C ATOM 115 CG PHE A 10 -3.295 -8.488 -4.627 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.797 -7.376 -5.288 1.00 0.00 C ATOM 117 CD2 PHE A 10 -4.157 -9.534 -4.340 1.00 0.00 C ATOM 118 CE1 PHE A 10 -5.129 -7.309 -5.651 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.490 -9.473 -4.701 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.976 -8.359 -5.358 1.00 0.00 C ATOM 0 H PHE A 10 -1.127 -6.258 -5.016 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.017 -7.365 -2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.236 -8.561 -5.148 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.663 -9.530 -3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.139 -6.552 -5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.783 -10.408 -3.828 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.507 -6.436 -6.163 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.151 -10.295 -4.470 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.017 -8.310 -5.642 1.00 0.00 H new ATOM 130 N LYS A 11 0.815 -6.766 -2.395 1.00 0.00 N ATOM 131 CA LYS A 11 2.184 -6.948 -1.882 1.00 0.00 C ATOM 132 C LYS A 11 2.611 -5.741 -1.041 1.00 0.00 C ATOM 133 O LYS A 11 2.073 -5.512 0.038 1.00 0.00 O ATOM 134 CB LYS A 11 3.191 -7.156 -3.031 1.00 0.00 C ATOM 135 CG LYS A 11 3.203 -8.563 -3.610 1.00 0.00 C ATOM 136 CD LYS A 11 3.597 -9.595 -2.563 1.00 0.00 C ATOM 137 CE LYS A 11 3.319 -11.013 -3.040 1.00 0.00 C ATOM 138 NZ LYS A 11 4.076 -11.347 -4.278 1.00 0.00 N ATOM 0 H LYS A 11 0.504 -5.795 -2.411 1.00 0.00 H new ATOM 0 HA LYS A 11 2.181 -7.841 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.963 -6.450 -3.829 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.191 -6.917 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.216 -8.803 -4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.901 -8.607 -4.446 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.657 -9.491 -2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.047 -9.407 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.584 -11.718 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.251 -11.129 -3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.896 -12.338 -4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.768 -10.724 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.093 -11.213 -4.110 1.00 0.00 H new ATOM 152 N PHE A 12 3.579 -4.977 -1.551 1.00 0.00 N ATOM 153 CA PHE A 12 4.084 -3.786 -0.870 1.00 0.00 C ATOM 154 C PHE A 12 4.591 -2.785 -1.908 1.00 0.00 C ATOM 155 O PHE A 12 5.752 -2.384 -1.903 1.00 0.00 O ATOM 156 CB PHE A 12 5.200 -4.155 0.118 1.00 0.00 C ATOM 157 CG PHE A 12 5.622 -3.014 1.007 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.675 -2.208 1.621 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.965 -2.747 1.225 1.00 0.00 C ATOM 160 CE1 PHE A 12 5.059 -1.159 2.433 1.00 0.00 C ATOM 161 CE2 PHE A 12 7.355 -1.698 2.037 1.00 0.00 C ATOM 162 CZ PHE A 12 6.400 -0.903 2.641 1.00 0.00 C ATOM 0 H PHE A 12 4.033 -5.167 -2.445 1.00 0.00 H new ATOM 0 HA PHE A 12 3.274 -3.331 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.863 -4.984 0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.066 -4.508 -0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.625 -2.403 1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.715 -3.366 0.755 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.311 -0.539 2.905 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.404 -1.500 2.199 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.702 -0.082 3.275 1.00 0.00 H new ATOM 172 N LYS A 13 3.709 -2.413 -2.825 1.00 0.00 N ATOM 173 CA LYS A 13 4.061 -1.488 -3.895 1.00 0.00 C ATOM 174 C LYS A 13 3.831 -0.033 -3.491 1.00 0.00 C ATOM 175 O LYS A 13 4.644 0.836 -3.788 1.00 0.00 O ATOM 176 CB LYS A 13 3.273 -1.843 -5.168 1.00 0.00 C ATOM 177 CG LYS A 13 3.388 -0.827 -6.299 1.00 0.00 C ATOM 178 CD LYS A 13 2.158 0.072 -6.376 1.00 0.00 C ATOM 179 CE LYS A 13 0.899 -0.723 -6.698 1.00 0.00 C ATOM 180 NZ LYS A 13 -0.327 0.123 -6.654 1.00 0.00 N ATOM 0 H LYS A 13 2.742 -2.738 -2.850 1.00 0.00 H new ATOM 0 HA LYS A 13 5.127 -1.591 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.617 -2.811 -5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.221 -1.956 -4.907 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.277 -0.215 -6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.517 -1.350 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.027 0.592 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.312 0.835 -7.139 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.996 -1.168 -7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.798 -1.544 -5.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.141 -0.428 -6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.501 0.431 -5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.195 0.957 -7.262 1.00 0.00 H new ATOM 194 N CYS A 14 2.726 0.230 -2.819 1.00 0.00 N ATOM 195 CA CYS A 14 2.414 1.585 -2.388 1.00 0.00 C ATOM 196 C CYS A 14 3.006 1.863 -1.010 1.00 0.00 C ATOM 197 O CYS A 14 2.931 1.025 -0.111 1.00 0.00 O ATOM 198 CB CYS A 14 0.898 1.808 -2.367 1.00 0.00 C ATOM 199 SG CYS A 14 0.097 1.658 -3.998 1.00 0.00 S ATOM 0 H CYS A 14 2.031 -0.470 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 14 2.859 2.278 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.446 1.088 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.694 2.800 -1.964 1.00 0.00 H new ATOM 204 N TYR A 15 3.589 3.039 -0.850 1.00 0.00 N ATOM 205 CA TYR A 15 4.189 3.441 0.416 1.00 0.00 C ATOM 206 C TYR A 15 4.256 4.960 0.484 1.00 0.00 C ATOM 207 O TYR A 15 5.121 5.546 1.131 1.00 0.00 O ATOM 208 CB TYR A 15 5.578 2.807 0.593 1.00 0.00 C ATOM 209 CG TYR A 15 6.406 2.736 -0.674 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.824 3.887 -1.331 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.779 1.506 -1.205 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.583 3.816 -2.482 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.541 1.428 -2.355 1.00 0.00 C ATOM 214 CZ TYR A 15 7.939 2.585 -2.990 1.00 0.00 C ATOM 215 OH TYR A 15 8.697 2.510 -4.137 1.00 0.00 O ATOM 0 H TYR A 15 3.661 3.740 -1.588 1.00 0.00 H new ATOM 0 HA TYR A 15 3.568 3.082 1.237 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.130 3.377 1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.455 1.798 0.988 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.550 4.854 -0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.468 0.597 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.896 4.721 -2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.823 0.465 -2.754 1.00 0.00 H new ATOM 0 HH TYR A 15 8.861 1.570 -4.360 1.00 0.00 H new ATOM 225 N THR A 16 3.302 5.573 -0.191 1.00 0.00 N ATOM 226 CA THR A 16 3.169 7.013 -0.250 1.00 0.00 C ATOM 227 C THR A 16 2.300 7.483 0.921 1.00 0.00 C ATOM 228 O THR A 16 1.436 6.732 1.371 1.00 0.00 O ATOM 229 CB THR A 16 2.515 7.393 -1.597 1.00 0.00 C ATOM 230 OG1 THR A 16 2.941 6.458 -2.599 1.00 0.00 O ATOM 231 CG2 THR A 16 2.892 8.801 -2.036 1.00 0.00 C ATOM 0 H THR A 16 2.587 5.075 -0.721 1.00 0.00 H new ATOM 0 HA THR A 16 4.145 7.493 -0.177 1.00 0.00 H new ATOM 0 HB THR A 16 1.433 7.362 -1.469 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.383 6.558 -3.398 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.410 9.027 -2.987 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.562 9.517 -1.283 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.974 8.869 -2.152 1.00 0.00 H new ATOM 239 N PRO A 17 2.518 8.700 1.461 1.00 0.00 N ATOM 240 CA PRO A 17 1.729 9.205 2.593 1.00 0.00 C ATOM 241 C PRO A 17 0.221 9.094 2.343 1.00 0.00 C ATOM 242 O PRO A 17 -0.313 9.716 1.425 1.00 0.00 O ATOM 243 CB PRO A 17 2.152 10.672 2.692 1.00 0.00 C ATOM 244 CG PRO A 17 3.526 10.706 2.120 1.00 0.00 C ATOM 245 CD PRO A 17 3.552 9.661 1.037 1.00 0.00 C ATOM 0 HA PRO A 17 1.908 8.635 3.505 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.474 11.318 2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.144 11.018 3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.756 11.692 1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.272 10.493 2.885 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.326 10.089 0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.531 9.188 0.959 1.00 0.00 H new ATOM 253 N ARG A 18 -0.436 8.273 3.167 1.00 0.00 N ATOM 254 CA ARG A 18 -1.876 8.016 3.076 1.00 0.00 C ATOM 255 C ARG A 18 -2.222 7.326 1.750 1.00 0.00 C ATOM 256 O ARG A 18 -3.319 7.456 1.219 1.00 0.00 O ATOM 257 CB ARG A 18 -2.674 9.312 3.292 1.00 0.00 C ATOM 258 CG ARG A 18 -4.189 9.119 3.382 1.00 0.00 C ATOM 259 CD ARG A 18 -4.556 7.796 4.048 1.00 0.00 C ATOM 260 NE ARG A 18 -4.044 7.690 5.416 1.00 0.00 N ATOM 261 CZ ARG A 18 -3.747 6.528 6.006 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.800 5.394 5.314 1.00 0.00 N ATOM 263 NH2 ARG A 18 -3.364 6.505 7.279 1.00 0.00 N ATOM 0 H ARG A 18 0.021 7.763 3.923 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.163 7.331 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.327 9.789 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.456 9.998 2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.627 9.943 3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.619 9.153 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.641 7.689 4.061 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.162 6.973 3.452 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.907 8.550 5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.068 5.409 4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.573 4.509 5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.296 7.375 7.807 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.138 5.617 7.728 1.00 0.00 H new ATOM 277 N CYS A 19 -1.260 6.570 1.254 1.00 0.00 N ATOM 278 CA CYS A 19 -1.380 5.806 0.036 1.00 0.00 C ATOM 279 C CYS A 19 -0.440 4.610 0.158 1.00 0.00 C ATOM 280 O CYS A 19 0.453 4.396 -0.669 1.00 0.00 O ATOM 281 CB CYS A 19 -1.025 6.665 -1.172 1.00 0.00 C ATOM 282 SG CYS A 19 -2.444 7.526 -1.937 1.00 0.00 S ATOM 0 H CYS A 19 -0.350 6.471 1.704 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.405 5.466 -0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.287 7.408 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.552 6.033 -1.924 1.00 0.00 H new ATOM 287 N SER A 20 -0.625 3.864 1.236 1.00 0.00 N ATOM 288 CA SER A 20 0.200 2.712 1.544 1.00 0.00 C ATOM 289 C SER A 20 -0.401 1.423 1.010 1.00 0.00 C ATOM 290 O SER A 20 -1.610 1.297 0.855 1.00 0.00 O ATOM 291 CB SER A 20 0.423 2.617 3.054 1.00 0.00 C ATOM 292 OG SER A 20 -0.622 3.254 3.775 1.00 0.00 O ATOM 0 H SER A 20 -1.356 4.044 1.924 1.00 0.00 H new ATOM 0 HA SER A 20 1.161 2.848 1.047 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.484 1.569 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.377 3.077 3.312 1.00 0.00 H new ATOM 0 HG SER A 20 -1.488 2.949 3.433 1.00 0.00 H new ATOM 298 N CYS A 21 0.460 0.470 0.720 1.00 0.00 N ATOM 299 CA CYS A 21 0.025 -0.806 0.198 1.00 0.00 C ATOM 300 C CYS A 21 -0.508 -1.699 1.311 1.00 0.00 C ATOM 301 O CYS A 21 0.197 -2.563 1.829 1.00 0.00 O ATOM 302 CB CYS A 21 1.163 -1.493 -0.562 1.00 0.00 C ATOM 303 SG CYS A 21 0.749 -3.155 -1.168 1.00 0.00 S ATOM 0 H CYS A 21 1.469 0.557 0.838 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.791 -0.627 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.449 -0.869 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.033 -1.562 0.091 1.00 0.00 H new ATOM 308 N SER A 22 -1.771 -1.505 1.646 1.00 0.00 N ATOM 309 CA SER A 22 -2.426 -2.302 2.646 1.00 0.00 C ATOM 310 C SER A 22 -3.111 -3.432 1.915 1.00 0.00 C ATOM 311 O SER A 22 -4.299 -3.345 1.605 1.00 0.00 O ATOM 312 CB SER A 22 -3.422 -1.447 3.427 1.00 0.00 C ATOM 313 OG SER A 22 -3.960 -0.414 2.616 1.00 0.00 O ATOM 0 H SER A 22 -2.364 -0.788 1.228 1.00 0.00 H new ATOM 0 HA SER A 22 -1.719 -2.700 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.229 -2.076 3.802 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.928 -1.011 4.295 1.00 0.00 H new ATOM 0 HG SER A 22 -4.247 -0.788 1.757 1.00 0.00 H new ATOM 319 N TYR A 23 -2.315 -4.441 1.564 1.00 0.00 N ATOM 320 CA TYR A 23 -2.784 -5.574 0.781 1.00 0.00 C ATOM 321 C TYR A 23 -4.204 -5.983 1.160 1.00 0.00 C ATOM 322 O TYR A 23 -4.545 -6.144 2.333 1.00 0.00 O ATOM 323 CB TYR A 23 -1.806 -6.759 0.884 1.00 0.00 C ATOM 324 CG TYR A 23 -1.946 -7.611 2.129 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.859 -8.659 2.173 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.154 -7.381 3.247 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.983 -9.449 3.299 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.272 -8.169 4.375 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.188 -9.200 4.397 1.00 0.00 C ATOM 330 OH TYR A 23 -2.308 -9.986 5.520 1.00 0.00 O ATOM 0 H TYR A 23 -1.328 -4.492 1.816 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.817 -5.258 -0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.942 -7.397 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.788 -6.372 0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.481 -8.858 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.436 -6.574 3.234 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.699 -10.257 3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.649 -7.979 5.237 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.676 -9.679 6.203 1.00 0.00 H new ATOM 340 N PRO A 24 -5.054 -6.116 0.143 1.00 0.00 N ATOM 341 CA PRO A 24 -4.665 -5.925 -1.241 1.00 0.00 C ATOM 342 C PRO A 24 -5.098 -4.576 -1.847 1.00 0.00 C ATOM 343 O PRO A 24 -5.533 -4.536 -3.000 1.00 0.00 O ATOM 344 CB PRO A 24 -5.434 -7.070 -1.889 1.00 0.00 C ATOM 345 CG PRO A 24 -6.717 -7.160 -1.108 1.00 0.00 C ATOM 346 CD PRO A 24 -6.463 -6.504 0.235 1.00 0.00 C ATOM 0 HA PRO A 24 -3.584 -5.917 -1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.626 -6.871 -2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.873 -8.003 -1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.527 -6.657 -1.636 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.018 -8.200 -0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.111 -5.642 0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.640 -7.192 1.062 1.00 0.00 H new ATOM 354 N VAL A 25 -4.981 -3.465 -1.102 1.00 0.00 N ATOM 355 CA VAL A 25 -5.390 -2.162 -1.637 1.00 0.00 C ATOM 356 C VAL A 25 -4.473 -1.048 -1.143 1.00 0.00 C ATOM 357 O VAL A 25 -4.014 -1.068 -0.006 1.00 0.00 O ATOM 358 CB VAL A 25 -6.840 -1.782 -1.236 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.346 -0.615 -2.074 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.793 -2.966 -1.345 1.00 0.00 C ATOM 0 H VAL A 25 -4.615 -3.443 -0.150 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.328 -2.262 -2.721 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.812 -1.478 -0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.364 -0.367 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.701 0.250 -1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.335 -0.892 -3.128 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.796 -2.654 -1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.809 -3.327 -2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.457 -3.766 -0.685 1.00 0.00 H new ATOM 370 N CYS A 26 -4.236 -0.071 -1.998 1.00 0.00 N ATOM 371 CA CYS A 26 -3.411 1.069 -1.658 1.00 0.00 C ATOM 372 C CYS A 26 -4.268 2.140 -0.970 1.00 0.00 C ATOM 373 O CYS A 26 -5.171 2.699 -1.583 1.00 0.00 O ATOM 374 CB CYS A 26 -2.777 1.594 -2.946 1.00 0.00 C ATOM 375 SG CYS A 26 -1.516 0.476 -3.653 1.00 0.00 S ATOM 0 H CYS A 26 -4.610 -0.047 -2.947 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.621 0.788 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.561 1.757 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.320 2.563 -2.747 1.00 0.00 H new ATOM 380 N LYS A 27 -4.006 2.403 0.309 1.00 0.00 N ATOM 381 CA LYS A 27 -4.781 3.389 1.056 1.00 0.00 C ATOM 382 C LYS A 27 -3.955 3.979 2.198 1.00 0.00 C ATOM 383 O LYS A 27 -4.403 4.967 2.821 1.00 0.00 O ATOM 384 CB LYS A 27 -6.051 2.738 1.608 1.00 0.00 C ATOM 385 CG LYS A 27 -7.054 3.730 2.171 1.00 0.00 C ATOM 386 CD LYS A 27 -8.233 3.020 2.806 1.00 0.00 C ATOM 387 CE LYS A 27 -9.246 4.010 3.352 1.00 0.00 C ATOM 388 NZ LYS A 27 -10.402 3.324 3.991 1.00 0.00 N ATOM 389 OXT LYS A 27 -2.872 3.436 2.488 1.00 0.00 O ATOM 0 H LYS A 27 -3.267 1.949 0.846 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.055 4.199 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.528 2.164 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.775 2.031 2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.566 4.363 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.407 4.385 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.712 2.376 2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.881 2.375 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.762 4.661 4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.604 4.647 2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.071 4.034 4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.880 2.722 3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.064 2.736 4.779 1.00 0.00 H new TER 403 LYS A 27