USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0.913 (180deg=0.885) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.829 -7.780 2.888 1.00 0.00 N ATOM 11 CA LEU A 2 5.863 -8.379 1.953 1.00 0.00 C ATOM 12 C LEU A 2 5.967 -7.752 0.541 1.00 0.00 C ATOM 13 O LEU A 2 6.335 -6.579 0.417 1.00 0.00 O ATOM 14 CB LEU A 2 4.427 -8.233 2.510 1.00 0.00 C ATOM 15 CG LEU A 2 3.996 -9.161 3.665 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.135 -10.643 3.310 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.739 -8.907 4.976 1.00 0.00 C ATOM 0 HA LEU A 2 6.102 -9.438 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.303 -7.203 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.732 -8.385 1.684 1.00 0.00 H new ATOM 0 HG LEU A 2 2.945 -8.914 3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.819 -11.251 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.510 -10.870 2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.176 -10.864 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.380 -9.599 5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.808 -9.058 4.824 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.560 -7.883 5.303 1.00 0.00 H new ATOM 29 N PRO A 3 5.618 -8.494 -0.530 1.00 0.00 N ATOM 30 CA PRO A 3 5.568 -7.977 -1.896 1.00 0.00 C ATOM 31 C PRO A 3 4.341 -7.078 -2.124 1.00 0.00 C ATOM 32 O PRO A 3 3.330 -7.183 -1.424 1.00 0.00 O ATOM 33 CB PRO A 3 5.542 -9.223 -2.788 1.00 0.00 C ATOM 34 CG PRO A 3 4.775 -10.233 -1.935 1.00 0.00 C ATOM 35 CD PRO A 3 5.235 -9.899 -0.516 1.00 0.00 C ATOM 0 HA PRO A 3 6.423 -7.339 -2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.041 -9.031 -3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.547 -9.573 -3.024 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.697 -10.121 -2.047 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.019 -11.260 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.436 -10.077 0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.075 -10.528 -0.222 1.00 0.00 H new ATOM 43 N ARG A 4 4.395 -6.234 -3.163 1.00 0.00 N ATOM 44 CA ARG A 4 3.335 -5.265 -3.524 1.00 0.00 C ATOM 45 C ARG A 4 1.946 -5.894 -3.688 1.00 0.00 C ATOM 46 O ARG A 4 0.956 -5.294 -3.271 1.00 0.00 O ATOM 47 CB ARG A 4 3.734 -4.516 -4.808 1.00 0.00 C ATOM 48 CG ARG A 4 4.799 -3.441 -4.543 1.00 0.00 C ATOM 49 CD ARG A 4 5.222 -2.751 -5.845 1.00 0.00 C ATOM 50 NE ARG A 4 6.152 -1.634 -5.586 1.00 0.00 N ATOM 51 CZ ARG A 4 6.640 -0.789 -6.478 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.344 -0.868 -7.745 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.447 0.165 -6.110 1.00 0.00 N ATOM 0 H ARG A 4 5.194 -6.200 -3.796 1.00 0.00 H new ATOM 0 HA ARG A 4 3.252 -4.572 -2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.114 -5.229 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.851 -4.050 -5.245 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.407 -2.700 -3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.669 -3.896 -4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.697 -3.477 -6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.339 -2.378 -6.364 1.00 0.00 H new ATOM 0 HE ARG A 4 6.449 -1.500 -4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.716 -1.600 -8.077 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.740 -0.198 -8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.706 0.264 -5.128 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.820 0.813 -6.803 1.00 0.00 H new ATOM 67 N LYS A 5 1.868 -7.123 -4.213 1.00 0.00 N ATOM 68 CA LYS A 5 0.608 -7.876 -4.391 1.00 0.00 C ATOM 69 C LYS A 5 -0.085 -8.262 -3.074 1.00 0.00 C ATOM 70 O LYS A 5 -1.303 -8.442 -3.059 1.00 0.00 O ATOM 71 CB LYS A 5 0.849 -9.091 -5.309 1.00 0.00 C ATOM 72 CG LYS A 5 1.798 -10.151 -4.722 1.00 0.00 C ATOM 73 CD LYS A 5 2.010 -11.309 -5.707 1.00 0.00 C ATOM 74 CE LYS A 5 2.948 -12.359 -5.097 1.00 0.00 C ATOM 75 NZ LYS A 5 3.166 -13.500 -6.025 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.689 -7.636 -4.533 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.100 -7.203 -4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.110 -9.561 -5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.257 -8.740 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.758 -9.692 -4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.387 -10.534 -3.788 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.052 -11.766 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.432 -10.931 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.905 -11.897 -4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.526 -12.725 -4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.804 -14.191 -5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.255 -13.955 -6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.591 -13.153 -6.908 1.00 0.00 H new ATOM 89 N ILE A 6 0.665 -8.336 -1.968 1.00 0.00 N ATOM 90 CA ILE A 6 0.146 -8.548 -0.606 1.00 0.00 C ATOM 91 C ILE A 6 -0.029 -7.209 0.124 1.00 0.00 C ATOM 92 O ILE A 6 -1.074 -6.983 0.735 1.00 0.00 O ATOM 93 CB ILE A 6 1.040 -9.555 0.158 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.882 -10.956 -0.478 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.676 -9.585 1.653 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.835 -12.029 0.063 1.00 0.00 C ATOM 0 H ILE A 6 1.681 -8.248 -1.994 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.847 -8.993 -0.660 1.00 0.00 H new ATOM 0 HB ILE A 6 2.081 -9.243 0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.143 -11.293 -0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.032 -10.868 -1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.317 -10.299 2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.819 -8.593 2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.366 -9.884 1.768 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.645 -12.974 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.866 -11.722 -0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.672 -12.154 1.133 1.00 0.00 H new ATOM 108 N LEU A 7 0.928 -6.281 0.008 1.00 0.00 N ATOM 109 CA LEU A 7 0.813 -4.937 0.595 1.00 0.00 C ATOM 110 C LEU A 7 -0.430 -4.185 0.096 1.00 0.00 C ATOM 111 O LEU A 7 -1.040 -3.446 0.863 1.00 0.00 O ATOM 112 CB LEU A 7 2.074 -4.110 0.290 1.00 0.00 C ATOM 113 CG LEU A 7 3.369 -4.582 0.975 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.530 -3.717 0.482 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.294 -4.460 2.498 1.00 0.00 C ATOM 0 H LEU A 7 1.802 -6.438 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 7 0.710 -5.070 1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.234 -4.112 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.887 -3.077 0.582 1.00 0.00 H new ATOM 0 HG LEU A 7 3.514 -5.633 0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.454 -4.041 0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.626 -3.818 -0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.339 -2.674 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.230 -4.805 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.127 -3.418 2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.472 -5.070 2.872 1.00 0.00 H new ATOM 127 N CYS A 8 -0.857 -4.414 -1.148 1.00 0.00 N ATOM 128 CA CYS A 8 -2.062 -3.811 -1.725 1.00 0.00 C ATOM 129 C CYS A 8 -3.360 -4.224 -0.997 1.00 0.00 C ATOM 130 O CYS A 8 -4.263 -3.401 -0.825 1.00 0.00 O ATOM 131 CB CYS A 8 -2.101 -4.173 -3.216 1.00 0.00 C ATOM 132 SG CYS A 8 -3.546 -3.589 -4.146 1.00 0.00 S ATOM 0 H CYS A 8 -0.368 -5.034 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.010 -2.730 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.205 -3.772 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.051 -5.258 -3.306 1.00 0.00 H new ATOM 137 N ALA A 9 -3.442 -5.463 -0.494 1.00 0.00 N ATOM 138 CA ALA A 9 -4.574 -5.912 0.320 1.00 0.00 C ATOM 139 C ALA A 9 -4.635 -5.135 1.644 1.00 0.00 C ATOM 140 O ALA A 9 -5.695 -4.693 2.087 1.00 0.00 O ATOM 141 CB ALA A 9 -4.413 -7.416 0.592 1.00 0.00 C ATOM 0 H ALA A 9 -2.728 -6.177 -0.640 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.505 -5.727 -0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.248 -7.768 1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.398 -7.957 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.479 -7.591 1.126 1.00 0.00 H new ATOM 147 N ILE A 10 -3.467 -4.950 2.256 1.00 0.00 N ATOM 148 CA ILE A 10 -3.290 -4.396 3.599 1.00 0.00 C ATOM 149 C ILE A 10 -3.489 -2.879 3.581 1.00 0.00 C ATOM 150 O ILE A 10 -4.226 -2.348 4.409 1.00 0.00 O ATOM 151 CB ILE A 10 -1.901 -4.822 4.126 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.805 -6.370 4.162 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.630 -4.219 5.516 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.388 -6.916 4.331 1.00 0.00 C ATOM 0 H ILE A 10 -2.581 -5.192 1.812 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.043 -4.788 4.283 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.137 -4.440 3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.423 -6.740 4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.226 -6.769 3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.646 -4.534 5.864 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.661 -3.131 5.453 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.390 -4.564 6.217 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.417 -8.006 4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.233 -6.581 3.500 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.033 -6.552 5.268 1.00 0.00 H new ATOM 166 N ALA A 11 -2.901 -2.188 2.600 1.00 0.00 N ATOM 167 CA ALA A 11 -2.935 -0.734 2.459 1.00 0.00 C ATOM 168 C ALA A 11 -4.373 -0.185 2.407 1.00 0.00 C ATOM 169 O ALA A 11 -4.709 0.761 3.124 1.00 0.00 O ATOM 170 CB ALA A 11 -2.136 -0.379 1.195 1.00 0.00 C ATOM 0 H ALA A 11 -2.370 -2.644 1.858 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.485 -0.265 3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.138 0.702 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.109 -0.729 1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.593 -0.858 0.329 1.00 0.00 H new ATOM 176 N LYS A 12 -5.248 -0.820 1.615 1.00 0.00 N ATOM 177 CA LYS A 12 -6.663 -0.436 1.463 1.00 0.00 C ATOM 178 C LYS A 12 -7.564 -0.911 2.614 1.00 0.00 C ATOM 179 O LYS A 12 -8.509 -0.199 2.958 1.00 0.00 O ATOM 180 CB LYS A 12 -7.181 -0.887 0.085 1.00 0.00 C ATOM 181 CG LYS A 12 -6.381 -0.199 -1.035 1.00 0.00 C ATOM 182 CD LYS A 12 -6.980 -0.325 -2.442 1.00 0.00 C ATOM 183 CE LYS A 12 -7.143 -1.776 -2.911 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.420 -1.831 -4.373 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.990 -1.630 1.051 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.710 0.652 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.094 -1.969 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.239 -0.643 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.285 0.859 -0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.374 -0.616 -1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.953 0.165 -2.459 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.343 0.207 -3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.237 -2.339 -2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.958 -2.251 -2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.426 -2.822 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.346 -1.400 -4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.681 -1.309 -4.886 1.00 0.00 H new ATOM 198 N LYS A 13 -7.257 -2.042 3.268 1.00 0.00 N ATOM 199 CA LYS A 13 -7.994 -2.526 4.460 1.00 0.00 C ATOM 200 C LYS A 13 -7.685 -1.726 5.734 1.00 0.00 C ATOM 201 O LYS A 13 -8.593 -1.479 6.529 1.00 0.00 O ATOM 202 CB LYS A 13 -7.740 -4.029 4.673 1.00 0.00 C ATOM 203 CG LYS A 13 -8.512 -4.879 3.650 1.00 0.00 C ATOM 204 CD LYS A 13 -8.214 -6.374 3.830 1.00 0.00 C ATOM 205 CE LYS A 13 -8.991 -7.189 2.790 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.774 -8.649 2.964 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.489 -2.653 2.989 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.053 -2.367 4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.673 -4.235 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.040 -4.311 5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.582 -4.703 3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.242 -4.571 2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.145 -6.556 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.492 -6.691 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.055 -6.966 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.681 -6.892 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.315 -9.169 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.762 -8.864 2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.093 -8.937 3.911 1.00 0.00 H new ATOM 220 N LYS A 14 -6.435 -1.278 5.913 1.00 0.00 N ATOM 221 CA LYS A 14 -6.002 -0.387 7.015 1.00 0.00 C ATOM 222 C LYS A 14 -6.267 1.101 6.730 1.00 0.00 C ATOM 223 O LYS A 14 -6.200 1.919 7.648 1.00 0.00 O ATOM 224 CB LYS A 14 -4.512 -0.638 7.341 1.00 0.00 C ATOM 225 CG LYS A 14 -4.252 -1.804 8.312 1.00 0.00 C ATOM 226 CD LYS A 14 -4.815 -3.169 7.885 1.00 0.00 C ATOM 227 CE LYS A 14 -4.366 -4.241 8.886 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.958 -5.571 8.581 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.672 -1.528 5.283 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.608 -0.634 7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.979 -0.833 6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.089 0.272 7.767 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.175 -1.903 8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.675 -1.545 9.282 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.903 -3.129 7.842 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.466 -3.422 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.279 -4.317 8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.652 -3.939 9.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.629 -6.266 9.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.995 -5.506 8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.664 -5.872 7.630 1.00 0.00 H new ATOM 242 N GLY A 15 -6.570 1.461 5.480 1.00 0.00 N ATOM 243 CA GLY A 15 -6.831 2.840 5.050 1.00 0.00 C ATOM 244 C GLY A 15 -5.575 3.721 4.963 1.00 0.00 C ATOM 245 O GLY A 15 -5.679 4.944 5.087 1.00 0.00 O ATOM 0 H GLY A 15 -6.643 0.786 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.315 2.819 4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.535 3.298 5.745 1.00 0.00 H new ATOM 249 N LYS A 16 -4.392 3.115 4.779 1.00 0.00 N ATOM 250 CA LYS A 16 -3.088 3.791 4.687 1.00 0.00 C ATOM 251 C LYS A 16 -2.358 3.373 3.407 1.00 0.00 C ATOM 252 O LYS A 16 -1.697 2.337 3.354 1.00 0.00 O ATOM 253 CB LYS A 16 -2.287 3.513 5.970 1.00 0.00 C ATOM 254 CG LYS A 16 -0.981 4.327 6.018 1.00 0.00 C ATOM 255 CD LYS A 16 -0.216 4.155 7.339 1.00 0.00 C ATOM 256 CE LYS A 16 -0.975 4.785 8.515 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.200 4.688 9.781 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.314 2.102 4.687 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.220 4.871 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.898 3.755 6.839 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.055 2.450 6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.339 4.024 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.211 5.382 5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.058 3.094 7.533 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.769 4.614 7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.184 5.832 8.295 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.937 4.287 8.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.742 5.123 10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.022 3.688 10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.707 5.185 9.672 1.00 0.00 H new ATOM 271 N CYS A 17 -2.509 4.191 2.369 1.00 0.00 N ATOM 272 CA CYS A 17 -1.937 3.994 1.037 1.00 0.00 C ATOM 273 C CYS A 17 -1.629 5.353 0.379 1.00 0.00 C ATOM 274 O CYS A 17 -2.467 6.259 0.408 1.00 0.00 O ATOM 275 CB CYS A 17 -2.956 3.213 0.203 1.00 0.00 C ATOM 276 SG CYS A 17 -2.350 2.712 -1.418 1.00 0.00 S ATOM 0 H CYS A 17 -3.058 5.048 2.435 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.000 3.440 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.258 2.324 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.848 3.825 0.072 1.00 0.00 H new ATOM 281 N LYS A 18 -0.436 5.502 -0.213 1.00 0.00 N ATOM 282 CA LYS A 18 0.043 6.746 -0.853 1.00 0.00 C ATOM 283 C LYS A 18 1.112 6.484 -1.919 1.00 0.00 C ATOM 284 O LYS A 18 1.631 5.370 -2.018 1.00 0.00 O ATOM 285 CB LYS A 18 0.555 7.723 0.231 1.00 0.00 C ATOM 286 CG LYS A 18 1.749 7.187 1.048 1.00 0.00 C ATOM 287 CD LYS A 18 2.312 8.219 2.036 1.00 0.00 C ATOM 288 CE LYS A 18 1.306 8.593 3.134 1.00 0.00 C ATOM 289 NZ LYS A 18 1.891 9.556 4.104 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.244 4.744 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.799 7.200 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.846 8.659 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.264 7.954 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.437 6.299 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.540 6.877 0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.216 7.820 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.601 9.118 1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.415 9.028 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.989 7.693 3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.185 9.787 4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.726 9.131 4.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.171 10.424 3.605 1.00 0.00 H new ATOM 303 N GLY A 19 1.432 7.511 -2.709 1.00 0.00 N ATOM 304 CA GLY A 19 2.564 7.538 -3.647 1.00 0.00 C ATOM 305 C GLY A 19 2.637 6.304 -4.563 1.00 0.00 C ATOM 306 O GLY A 19 1.669 6.036 -5.285 1.00 0.00 O ATOM 0 H GLY A 19 0.894 8.378 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.492 8.434 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.492 7.615 -3.081 1.00 0.00 H new ATOM 310 N PRO A 20 3.740 5.526 -4.542 1.00 0.00 N ATOM 311 CA PRO A 20 3.883 4.346 -5.392 1.00 0.00 C ATOM 312 C PRO A 20 2.849 3.262 -5.063 1.00 0.00 C ATOM 313 O PRO A 20 2.290 2.672 -5.983 1.00 0.00 O ATOM 314 CB PRO A 20 5.322 3.861 -5.185 1.00 0.00 C ATOM 315 CG PRO A 20 5.669 4.350 -3.780 1.00 0.00 C ATOM 316 CD PRO A 20 4.906 5.670 -3.677 1.00 0.00 C ATOM 0 HA PRO A 20 3.695 4.588 -6.438 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.394 2.776 -5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.997 4.278 -5.932 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.352 3.640 -3.016 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.742 4.494 -3.656 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.607 5.869 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.528 6.507 -3.996 1.00 0.00 H new ATOM 324 N LEU A 21 2.510 3.030 -3.788 1.00 0.00 N ATOM 325 CA LEU A 21 1.517 2.016 -3.402 1.00 0.00 C ATOM 326 C LEU A 21 0.131 2.366 -3.971 1.00 0.00 C ATOM 327 O LEU A 21 -0.557 1.506 -4.514 1.00 0.00 O ATOM 328 CB LEU A 21 1.491 1.879 -1.861 1.00 0.00 C ATOM 329 CG LEU A 21 1.265 0.458 -1.298 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.074 -0.292 -1.895 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.508 -0.411 -1.490 1.00 0.00 C ATOM 0 H LEU A 21 2.913 3.536 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 21 1.799 1.052 -3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.436 2.255 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.705 2.528 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 21 1.049 0.625 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.002 -1.278 -1.437 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.841 0.268 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.215 -0.402 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.322 -1.406 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.737 -0.489 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.352 0.041 -0.969 1.00 0.00 H new ATOM 343 N LYS A 22 -0.243 3.650 -3.937 1.00 0.00 N ATOM 344 CA LYS A 22 -1.496 4.179 -4.509 1.00 0.00 C ATOM 345 C LYS A 22 -1.530 4.041 -6.032 1.00 0.00 C ATOM 346 O LYS A 22 -2.547 3.614 -6.574 1.00 0.00 O ATOM 347 CB LYS A 22 -1.693 5.630 -4.041 1.00 0.00 C ATOM 348 CG LYS A 22 -2.923 6.321 -4.656 1.00 0.00 C ATOM 349 CD LYS A 22 -3.116 7.708 -4.026 1.00 0.00 C ATOM 350 CE LYS A 22 -4.227 8.520 -4.706 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.583 8.139 -4.237 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.329 4.373 -3.500 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.334 3.585 -4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.787 5.642 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.802 6.206 -4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.795 6.417 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.812 5.712 -4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.352 7.592 -2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.179 8.262 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.065 9.581 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.167 8.378 -5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.281 8.814 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.812 7.183 -4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.607 8.153 -3.197 1.00 0.00 H new ATOM 365 N LEU A 23 -0.418 4.324 -6.711 1.00 0.00 N ATOM 366 CA LEU A 23 -0.279 4.136 -8.163 1.00 0.00 C ATOM 367 C LEU A 23 -0.392 2.653 -8.580 1.00 0.00 C ATOM 368 O LEU A 23 -1.021 2.339 -9.591 1.00 0.00 O ATOM 369 CB LEU A 23 1.058 4.768 -8.597 1.00 0.00 C ATOM 370 CG LEU A 23 1.351 4.709 -10.109 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.311 5.466 -10.939 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.722 5.328 -10.384 1.00 0.00 C ATOM 0 H LEU A 23 0.423 4.694 -6.268 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.103 4.633 -8.676 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.068 5.811 -8.282 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.868 4.267 -8.066 1.00 0.00 H new ATOM 0 HG LEU A 23 1.321 3.659 -10.399 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.565 5.392 -11.996 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.674 5.031 -10.772 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.300 6.514 -10.641 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.932 5.287 -11.453 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.725 6.366 -10.053 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.487 4.772 -9.843 1.00 0.00 H new ATOM 384 N VAL A 24 0.173 1.741 -7.783 1.00 0.00 N ATOM 385 CA VAL A 24 0.151 0.280 -8.003 1.00 0.00 C ATOM 386 C VAL A 24 -1.231 -0.325 -7.719 1.00 0.00 C ATOM 387 O VAL A 24 -1.723 -1.153 -8.487 1.00 0.00 O ATOM 388 CB VAL A 24 1.221 -0.382 -7.105 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.163 -1.915 -7.085 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.637 0.009 -7.545 1.00 0.00 C ATOM 0 H VAL A 24 0.677 2.002 -6.936 1.00 0.00 H new ATOM 0 HA VAL A 24 0.373 0.089 -9.053 1.00 0.00 H new ATOM 0 HB VAL A 24 0.995 -0.012 -6.105 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.946 -2.300 -6.432 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.190 -2.237 -6.714 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.311 -2.298 -8.095 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.366 -0.473 -6.894 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.800 -0.313 -8.573 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.752 1.091 -7.481 1.00 0.00 H new ATOM 400 N CYS A 25 -1.853 0.081 -6.611 1.00 0.00 N ATOM 401 CA CYS A 25 -3.011 -0.578 -5.998 1.00 0.00 C ATOM 402 C CYS A 25 -4.355 0.140 -6.246 1.00 0.00 C ATOM 403 O CYS A 25 -5.422 -0.399 -5.930 1.00 0.00 O ATOM 404 CB CYS A 25 -2.685 -0.687 -4.507 1.00 0.00 C ATOM 405 SG CYS A 25 -3.807 -1.676 -3.506 1.00 0.00 S ATOM 0 H CYS A 25 -1.554 0.909 -6.095 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.164 -1.555 -6.457 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.683 -1.103 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.655 0.320 -4.091 1.00 0.00 H new ATOM 410 N LYS A 26 -4.304 1.352 -6.815 1.00 0.00 N ATOM 411 CA LYS A 26 -5.448 2.232 -7.141 1.00 0.00 C ATOM 412 C LYS A 26 -6.319 2.518 -5.916 1.00 0.00 C ATOM 413 O LYS A 26 -7.536 2.318 -5.901 1.00 0.00 O ATOM 414 CB LYS A 26 -6.194 1.723 -8.386 1.00 0.00 C ATOM 415 CG LYS A 26 -5.266 1.672 -9.613 1.00 0.00 C ATOM 416 CD LYS A 26 -4.854 3.032 -10.205 1.00 0.00 C ATOM 417 CE LYS A 26 -6.058 3.826 -10.731 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.636 5.089 -11.393 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.414 1.775 -7.078 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.073 3.216 -7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.596 0.729 -8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.042 2.375 -8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.362 1.129 -9.337 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.760 1.093 -10.393 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.340 3.617 -9.442 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.144 2.873 -11.016 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.617 3.213 -11.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.732 4.055 -9.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.475 5.599 -11.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.124 5.684 -10.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.013 4.869 -12.196 1.00 0.00 H new ATOM 432 N CYS A 27 -5.618 2.965 -4.878 1.00 0.00 N ATOM 433 CA CYS A 27 -6.164 3.355 -3.573 1.00 0.00 C ATOM 434 C CYS A 27 -7.011 4.643 -3.654 1.00 0.00 C ATOM 435 O CYS A 27 -8.075 4.706 -2.997 1.00 0.00 O ATOM 436 CB CYS A 27 -5.012 3.489 -2.566 1.00 0.00 C ATOM 437 SG CYS A 27 -4.016 1.997 -2.324 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.593 5.593 -4.356 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.605 3.072 -4.922 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.846 2.575 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.355 4.294 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.426 3.789 -1.603 1.00 0.00 H new