USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 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+ -112:sc= 0.0607 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00954) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.285) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.092 -8.889 2.376 1.00 0.00 N ATOM 2 CA GLY A 1 9.850 -8.104 2.560 1.00 0.00 C ATOM 3 C GLY A 1 8.653 -8.758 1.882 1.00 0.00 C ATOM 4 O GLY A 1 8.807 -9.690 1.088 1.00 0.00 O ATOM 0 H1 GLY A 1 11.390 -9.286 3.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.917 -9.662 1.703 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.842 -8.271 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.647 -7.993 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.992 -7.102 2.156 1.00 0.00 H new ATOM 10 N LEU A 2 7.444 -8.275 2.185 1.00 0.00 N ATOM 11 CA LEU A 2 6.185 -8.767 1.603 1.00 0.00 C ATOM 12 C LEU A 2 6.052 -8.349 0.115 1.00 0.00 C ATOM 13 O LEU A 2 6.509 -7.258 -0.246 1.00 0.00 O ATOM 14 CB LEU A 2 4.986 -8.245 2.424 1.00 0.00 C ATOM 15 CG LEU A 2 4.663 -9.016 3.721 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.808 -9.053 4.736 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.464 -8.365 4.414 1.00 0.00 C ATOM 0 H LEU A 2 7.307 -7.517 2.854 1.00 0.00 H new ATOM 0 HA LEU A 2 6.193 -9.856 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.175 -7.203 2.683 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.102 -8.260 1.787 1.00 0.00 H new ATOM 0 HG LEU A 2 4.465 -10.041 3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.496 -9.614 5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.676 -9.536 4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.069 -8.036 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.234 -8.908 5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.702 -7.329 4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.600 -8.393 3.750 1.00 0.00 H new ATOM 29 N PRO A 3 5.406 -9.159 -0.751 1.00 0.00 N ATOM 30 CA PRO A 3 5.162 -8.799 -2.152 1.00 0.00 C ATOM 31 C PRO A 3 4.265 -7.563 -2.309 1.00 0.00 C ATOM 32 O PRO A 3 3.352 -7.340 -1.510 1.00 0.00 O ATOM 33 CB PRO A 3 4.510 -10.027 -2.800 1.00 0.00 C ATOM 34 CG PRO A 3 4.908 -11.184 -1.887 1.00 0.00 C ATOM 35 CD PRO A 3 4.978 -10.530 -0.509 1.00 0.00 C ATOM 0 HA PRO A 3 6.103 -8.530 -2.632 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.427 -9.919 -2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.870 -10.180 -3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.174 -11.990 -1.914 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.866 -11.616 -2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.008 -10.557 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.682 -11.053 0.138 1.00 0.00 H new ATOM 43 N ARG A 4 4.446 -6.799 -3.397 1.00 0.00 N ATOM 44 CA ARG A 4 3.639 -5.595 -3.696 1.00 0.00 C ATOM 45 C ARG A 4 2.143 -5.896 -3.843 1.00 0.00 C ATOM 46 O ARG A 4 1.317 -5.101 -3.399 1.00 0.00 O ATOM 47 CB ARG A 4 4.174 -4.887 -4.953 1.00 0.00 C ATOM 48 CG ARG A 4 5.560 -4.258 -4.725 1.00 0.00 C ATOM 49 CD ARG A 4 6.013 -3.387 -5.906 1.00 0.00 C ATOM 50 NE ARG A 4 6.213 -4.170 -7.143 1.00 0.00 N ATOM 51 CZ ARG A 4 6.465 -3.688 -8.348 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.579 -2.409 -8.574 1.00 0.00 N ATOM 53 NH2 ARG A 4 6.611 -4.490 -9.362 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.158 -6.996 -4.100 1.00 0.00 H new ATOM 0 HA ARG A 4 3.739 -4.931 -2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.233 -5.603 -5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.471 -4.111 -5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.536 -3.652 -3.819 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.291 -5.049 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.269 -2.611 -6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.943 -2.882 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 4 6.150 -5.185 -7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.473 -1.744 -7.808 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.774 -2.073 -9.517 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.531 -5.498 -9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.805 -4.110 -10.289 1.00 0.00 H new ATOM 67 N LYS A 5 1.782 -7.064 -4.391 1.00 0.00 N ATOM 68 CA LYS A 5 0.382 -7.518 -4.527 1.00 0.00 C ATOM 69 C LYS A 5 -0.284 -7.877 -3.188 1.00 0.00 C ATOM 70 O LYS A 5 -1.477 -7.629 -3.023 1.00 0.00 O ATOM 71 CB LYS A 5 0.284 -8.638 -5.582 1.00 0.00 C ATOM 72 CG LYS A 5 1.067 -9.916 -5.240 1.00 0.00 C ATOM 73 CD LYS A 5 0.929 -10.965 -6.352 1.00 0.00 C ATOM 74 CE LYS A 5 1.698 -12.238 -5.977 1.00 0.00 C ATOM 75 NZ LYS A 5 1.581 -13.278 -7.033 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.459 -7.732 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.202 -6.672 -4.888 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.766 -8.898 -5.719 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.644 -8.252 -6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.119 -9.673 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.702 -10.329 -4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.123 -11.201 -6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.311 -10.563 -7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.749 -11.996 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.316 -12.631 -5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.113 -14.125 -6.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.580 -13.526 -7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.968 -12.911 -7.926 1.00 0.00 H new ATOM 89 N ILE A 6 0.483 -8.363 -2.204 1.00 0.00 N ATOM 90 CA ILE A 6 0.037 -8.524 -0.811 1.00 0.00 C ATOM 91 C ILE A 6 -0.101 -7.147 -0.148 1.00 0.00 C ATOM 92 O ILE A 6 -1.161 -6.828 0.387 1.00 0.00 O ATOM 93 CB ILE A 6 0.992 -9.476 -0.042 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.659 -10.966 -0.272 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.961 -9.253 1.482 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.666 -11.458 -1.721 1.00 0.00 C ATOM 0 H ILE A 6 1.447 -8.661 -2.354 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.947 -8.992 -0.788 1.00 0.00 H new ATOM 0 HB ILE A 6 1.977 -9.236 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.373 -11.565 0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.327 -11.163 0.149 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.649 -9.947 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.261 -8.229 1.706 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.049 -9.424 1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.417 -12.519 -1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.070 -10.899 -2.299 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.656 -11.307 -2.152 1.00 0.00 H new ATOM 108 N LEU A 7 0.926 -6.291 -0.232 1.00 0.00 N ATOM 109 CA LEU A 7 0.916 -4.962 0.395 1.00 0.00 C ATOM 110 C LEU A 7 -0.196 -4.053 -0.153 1.00 0.00 C ATOM 111 O LEU A 7 -0.773 -3.276 0.603 1.00 0.00 O ATOM 112 CB LEU A 7 2.298 -4.305 0.226 1.00 0.00 C ATOM 113 CG LEU A 7 3.424 -4.959 1.051 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.763 -4.328 0.673 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.214 -4.772 2.556 1.00 0.00 C ATOM 0 H LEU A 7 1.787 -6.500 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 7 0.701 -5.097 1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.573 -4.335 -0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.223 -3.254 0.506 1.00 0.00 H new ATOM 0 HG LEU A 7 3.414 -6.026 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.560 -4.790 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.952 -4.485 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.733 -3.259 0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.030 -5.248 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.194 -3.708 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.268 -5.227 2.851 1.00 0.00 H new ATOM 127 N CYS A 8 -0.567 -4.203 -1.428 1.00 0.00 N ATOM 128 CA CYS A 8 -1.729 -3.552 -2.034 1.00 0.00 C ATOM 129 C CYS A 8 -3.044 -3.928 -1.332 1.00 0.00 C ATOM 130 O CYS A 8 -3.873 -3.053 -1.082 1.00 0.00 O ATOM 131 CB CYS A 8 -1.745 -3.921 -3.526 1.00 0.00 C ATOM 132 SG CYS A 8 -3.197 -3.414 -4.491 1.00 0.00 S ATOM 0 H CYS A 8 -0.054 -4.795 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.646 -2.471 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.861 -3.485 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.647 -5.004 -3.607 1.00 0.00 H new ATOM 137 N ALA A 9 -3.226 -5.195 -0.941 1.00 0.00 N ATOM 138 CA ALA A 9 -4.418 -5.641 -0.221 1.00 0.00 C ATOM 139 C ALA A 9 -4.455 -5.071 1.206 1.00 0.00 C ATOM 140 O ALA A 9 -5.489 -4.567 1.645 1.00 0.00 O ATOM 141 CB ALA A 9 -4.460 -7.175 -0.240 1.00 0.00 C ATOM 0 H ALA A 9 -2.549 -5.938 -1.116 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.312 -5.262 -0.717 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.345 -7.521 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.498 -7.525 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.567 -7.569 0.244 1.00 0.00 H new ATOM 147 N ILE A 10 -3.309 -5.069 1.898 1.00 0.00 N ATOM 148 CA ILE A 10 -3.148 -4.484 3.239 1.00 0.00 C ATOM 149 C ILE A 10 -3.453 -2.979 3.225 1.00 0.00 C ATOM 150 O ILE A 10 -4.235 -2.498 4.048 1.00 0.00 O ATOM 151 CB ILE A 10 -1.716 -4.755 3.765 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.360 -6.260 3.810 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.492 -4.110 5.146 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.179 -7.120 4.781 1.00 0.00 C ATOM 0 H ILE A 10 -2.449 -5.482 1.536 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.863 -4.957 3.913 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.042 -4.290 3.046 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.477 -6.670 2.807 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.306 -6.355 4.073 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.478 -4.320 5.485 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.634 -3.032 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.206 -4.521 5.860 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.840 -8.155 4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.045 -6.749 5.797 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.234 -7.068 4.512 1.00 0.00 H new ATOM 166 N ALA A 11 -2.881 -2.240 2.270 1.00 0.00 N ATOM 167 CA ALA A 11 -2.971 -0.784 2.192 1.00 0.00 C ATOM 168 C ALA A 11 -4.421 -0.288 2.073 1.00 0.00 C ATOM 169 O ALA A 11 -4.836 0.587 2.835 1.00 0.00 O ATOM 170 CB ALA A 11 -2.107 -0.322 1.012 1.00 0.00 C ATOM 0 H ALA A 11 -2.331 -2.649 1.514 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.599 -0.348 3.119 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.155 0.764 0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.074 -0.628 1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.477 -0.773 0.091 1.00 0.00 H new ATOM 176 N LYS A 12 -5.223 -0.878 1.177 1.00 0.00 N ATOM 177 CA LYS A 12 -6.633 -0.495 0.974 1.00 0.00 C ATOM 178 C LYS A 12 -7.605 -1.075 2.010 1.00 0.00 C ATOM 179 O LYS A 12 -8.651 -0.472 2.253 1.00 0.00 O ATOM 180 CB LYS A 12 -7.040 -0.772 -0.479 1.00 0.00 C ATOM 181 CG LYS A 12 -7.101 -2.260 -0.862 1.00 0.00 C ATOM 182 CD LYS A 12 -7.110 -2.404 -2.392 1.00 0.00 C ATOM 183 CE LYS A 12 -6.870 -3.858 -2.810 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.005 -4.028 -4.281 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.915 -1.637 0.569 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.708 0.578 1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.018 -0.325 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.334 -0.270 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.245 -2.788 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.996 -2.717 -0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.067 -2.062 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.340 -1.766 -2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.874 -4.169 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.582 -4.507 -2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.837 -5.023 -4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.964 -3.754 -4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.309 -3.426 -4.765 1.00 0.00 H new ATOM 198 N LYS A 13 -7.246 -2.174 2.690 1.00 0.00 N ATOM 199 CA LYS A 13 -7.979 -2.726 3.839 1.00 0.00 C ATOM 200 C LYS A 13 -7.830 -1.856 5.098 1.00 0.00 C ATOM 201 O LYS A 13 -8.813 -1.641 5.808 1.00 0.00 O ATOM 202 CB LYS A 13 -7.469 -4.159 4.031 1.00 0.00 C ATOM 203 CG LYS A 13 -8.049 -4.888 5.242 1.00 0.00 C ATOM 204 CD LYS A 13 -7.486 -6.315 5.276 1.00 0.00 C ATOM 205 CE LYS A 13 -7.571 -6.892 6.687 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.966 -7.215 7.093 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.417 -2.717 2.450 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.053 -2.734 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.698 -4.734 3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.383 -4.134 4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.792 -4.359 6.160 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.137 -4.913 5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.042 -6.948 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.449 -6.311 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.963 -7.795 6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.148 -6.178 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.966 -7.603 8.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.544 -6.351 7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.364 -7.917 6.438 1.00 0.00 H new ATOM 220 N LYS A 14 -6.630 -1.310 5.347 1.00 0.00 N ATOM 221 CA LYS A 14 -6.352 -0.352 6.441 1.00 0.00 C ATOM 222 C LYS A 14 -6.745 1.097 6.107 1.00 0.00 C ATOM 223 O LYS A 14 -6.879 1.915 7.017 1.00 0.00 O ATOM 224 CB LYS A 14 -4.865 -0.430 6.850 1.00 0.00 C ATOM 225 CG LYS A 14 -4.559 -1.476 7.936 1.00 0.00 C ATOM 226 CD LYS A 14 -4.726 -2.938 7.490 1.00 0.00 C ATOM 227 CE LYS A 14 -4.464 -3.937 8.630 1.00 0.00 C ATOM 228 NZ LYS A 14 -3.062 -3.899 9.129 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.806 -1.523 4.785 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.982 -0.649 7.279 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.269 -0.657 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.547 0.550 7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.535 -1.331 8.282 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.212 -1.295 8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.736 -3.085 7.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.041 -3.144 6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.143 -3.723 9.455 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.692 -4.944 8.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.938 -4.616 9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.409 -4.097 8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.858 -2.957 9.520 1.00 0.00 H new ATOM 242 N GLY A 15 -6.905 1.431 4.823 1.00 0.00 N ATOM 243 CA GLY A 15 -7.082 2.812 4.348 1.00 0.00 C ATOM 244 C GLY A 15 -5.790 3.645 4.405 1.00 0.00 C ATOM 245 O GLY A 15 -5.845 4.872 4.514 1.00 0.00 O ATOM 0 H GLY A 15 -6.916 0.742 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.448 2.792 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.848 3.301 4.950 1.00 0.00 H new ATOM 249 N LYS A 16 -4.627 2.978 4.366 1.00 0.00 N ATOM 250 CA LYS A 16 -3.277 3.541 4.519 1.00 0.00 C ATOM 251 C LYS A 16 -2.477 3.334 3.225 1.00 0.00 C ATOM 252 O LYS A 16 -1.593 2.481 3.143 1.00 0.00 O ATOM 253 CB LYS A 16 -2.634 2.906 5.769 1.00 0.00 C ATOM 254 CG LYS A 16 -1.308 3.548 6.211 1.00 0.00 C ATOM 255 CD LYS A 16 -1.486 4.953 6.808 1.00 0.00 C ATOM 256 CE LYS A 16 -0.124 5.496 7.254 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.253 6.806 7.944 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.602 1.969 4.218 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.300 4.619 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.343 2.966 6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.461 1.848 5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.828 2.905 6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.637 3.606 5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.931 5.620 6.069 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.170 4.915 7.656 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.353 4.778 7.922 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.526 5.604 6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.689 7.141 8.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.685 7.497 7.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.853 6.697 8.786 1.00 0.00 H new ATOM 271 N CYS A 17 -2.844 4.086 2.188 1.00 0.00 N ATOM 272 CA CYS A 17 -2.292 3.976 0.836 1.00 0.00 C ATOM 273 C CYS A 17 -2.017 5.364 0.234 1.00 0.00 C ATOM 274 O CYS A 17 -2.946 6.128 -0.042 1.00 0.00 O ATOM 275 CB CYS A 17 -3.289 3.192 -0.019 1.00 0.00 C ATOM 276 SG CYS A 17 -2.643 2.660 -1.618 1.00 0.00 S ATOM 0 H CYS A 17 -3.556 4.812 2.267 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.336 3.453 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.615 2.314 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.172 3.810 -0.185 1.00 0.00 H new ATOM 281 N LYS A 18 -0.736 5.689 0.029 1.00 0.00 N ATOM 282 CA LYS A 18 -0.244 6.984 -0.489 1.00 0.00 C ATOM 283 C LYS A 18 0.987 6.802 -1.384 1.00 0.00 C ATOM 284 O LYS A 18 1.603 5.735 -1.384 1.00 0.00 O ATOM 285 CB LYS A 18 0.085 7.935 0.684 1.00 0.00 C ATOM 286 CG LYS A 18 -1.154 8.386 1.475 1.00 0.00 C ATOM 287 CD LYS A 18 -0.798 9.484 2.487 1.00 0.00 C ATOM 288 CE LYS A 18 -2.056 9.938 3.240 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.759 11.048 4.183 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.022 5.035 0.225 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.035 7.423 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.777 7.436 1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.598 8.815 0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.914 8.755 0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.586 7.532 1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.057 9.111 3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.348 10.332 1.971 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.812 10.260 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.476 9.095 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.632 11.329 4.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.055 10.732 4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.382 11.861 3.655 1.00 0.00 H new ATOM 303 N GLY A 19 1.329 7.843 -2.146 1.00 0.00 N ATOM 304 CA GLY A 19 2.560 7.942 -2.943 1.00 0.00 C ATOM 305 C GLY A 19 2.820 6.710 -3.824 1.00 0.00 C ATOM 306 O GLY A 19 1.989 6.407 -4.689 1.00 0.00 O ATOM 0 H GLY A 19 0.738 8.670 -2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.503 8.827 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.407 8.085 -2.272 1.00 0.00 H new ATOM 310 N PRO A 20 3.929 5.970 -3.618 1.00 0.00 N ATOM 311 CA PRO A 20 4.250 4.795 -4.423 1.00 0.00 C ATOM 312 C PRO A 20 3.210 3.677 -4.268 1.00 0.00 C ATOM 313 O PRO A 20 2.819 3.087 -5.269 1.00 0.00 O ATOM 314 CB PRO A 20 5.647 4.356 -3.973 1.00 0.00 C ATOM 315 CG PRO A 20 5.741 4.861 -2.534 1.00 0.00 C ATOM 316 CD PRO A 20 4.933 6.157 -2.576 1.00 0.00 C ATOM 0 HA PRO A 20 4.234 5.031 -5.487 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.763 3.273 -4.026 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.425 4.790 -4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.322 4.146 -1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.774 5.038 -2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.463 6.356 -1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.574 7.010 -2.800 1.00 0.00 H new ATOM 324 N LEU A 21 2.686 3.410 -3.065 1.00 0.00 N ATOM 325 CA LEU A 21 1.705 2.332 -2.854 1.00 0.00 C ATOM 326 C LEU A 21 0.393 2.619 -3.609 1.00 0.00 C ATOM 327 O LEU A 21 -0.175 1.735 -4.247 1.00 0.00 O ATOM 328 CB LEU A 21 1.472 2.132 -1.339 1.00 0.00 C ATOM 329 CG LEU A 21 1.317 0.671 -0.865 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.267 -0.129 -1.635 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.644 -0.085 -0.945 1.00 0.00 C ATOM 0 H LEU A 21 2.925 3.927 -2.219 1.00 0.00 H new ATOM 0 HA LEU A 21 2.101 1.402 -3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.307 2.581 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.576 2.683 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 21 0.981 0.757 0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.221 -1.144 -1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.707 0.348 -1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.537 -0.162 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.500 -1.110 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.997 -0.092 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.382 0.407 -0.312 1.00 0.00 H new ATOM 343 N LYS A 22 -0.037 3.887 -3.617 1.00 0.00 N ATOM 344 CA LYS A 22 -1.197 4.377 -4.376 1.00 0.00 C ATOM 345 C LYS A 22 -0.990 4.213 -5.883 1.00 0.00 C ATOM 346 O LYS A 22 -1.854 3.661 -6.553 1.00 0.00 O ATOM 347 CB LYS A 22 -1.477 5.825 -3.945 1.00 0.00 C ATOM 348 CG LYS A 22 -2.555 6.521 -4.788 1.00 0.00 C ATOM 349 CD LYS A 22 -2.964 7.873 -4.190 1.00 0.00 C ATOM 350 CE LYS A 22 -3.823 7.711 -2.925 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.342 9.017 -2.442 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.425 4.622 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.081 3.779 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.786 5.831 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.552 6.399 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.183 6.670 -5.802 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.431 5.876 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.070 8.448 -3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.519 8.445 -4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.658 7.043 -3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.230 7.242 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.916 8.868 -1.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.545 9.646 -2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.929 9.453 -3.182 1.00 0.00 H new ATOM 365 N LEU A 23 0.173 4.599 -6.401 1.00 0.00 N ATOM 366 CA LEU A 23 0.565 4.395 -7.805 1.00 0.00 C ATOM 367 C LEU A 23 0.583 2.902 -8.207 1.00 0.00 C ATOM 368 O LEU A 23 0.122 2.547 -9.292 1.00 0.00 O ATOM 369 CB LEU A 23 1.917 5.108 -8.016 1.00 0.00 C ATOM 370 CG LEU A 23 2.469 5.085 -9.458 1.00 0.00 C ATOM 371 CD1 LEU A 23 3.357 6.310 -9.690 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.337 3.853 -9.746 1.00 0.00 C ATOM 0 H LEU A 23 0.889 5.073 -5.850 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.179 4.832 -8.472 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.811 6.147 -7.704 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.655 4.650 -7.357 1.00 0.00 H new ATOM 0 HG LEU A 23 1.599 5.071 -10.114 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.745 6.291 -10.708 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.771 7.217 -9.542 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.188 6.296 -8.985 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.696 3.893 -10.774 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.188 3.840 -9.065 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.745 2.949 -9.603 1.00 0.00 H new ATOM 384 N VAL A 24 1.069 2.022 -7.325 1.00 0.00 N ATOM 385 CA VAL A 24 1.214 0.565 -7.547 1.00 0.00 C ATOM 386 C VAL A 24 -0.123 -0.187 -7.507 1.00 0.00 C ATOM 387 O VAL A 24 -0.319 -1.146 -8.256 1.00 0.00 O ATOM 388 CB VAL A 24 2.178 -0.005 -6.483 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.242 -1.536 -6.405 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.604 0.484 -6.749 1.00 0.00 C ATOM 0 H VAL A 24 1.387 2.308 -6.399 1.00 0.00 H new ATOM 0 HA VAL A 24 1.614 0.420 -8.550 1.00 0.00 H new ATOM 0 HB VAL A 24 1.771 0.355 -5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.947 -1.832 -5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.254 -1.930 -6.168 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.571 -1.936 -7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.275 0.076 -5.993 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.924 0.151 -7.736 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.629 1.573 -6.707 1.00 0.00 H new ATOM 400 N CYS A 25 -1.038 0.232 -6.633 1.00 0.00 N ATOM 401 CA CYS A 25 -2.238 -0.527 -6.251 1.00 0.00 C ATOM 402 C CYS A 25 -3.533 0.068 -6.835 1.00 0.00 C ATOM 403 O CYS A 25 -4.548 -0.621 -6.972 1.00 0.00 O ATOM 404 CB CYS A 25 -2.268 -0.526 -4.717 1.00 0.00 C ATOM 405 SG CYS A 25 -3.570 -1.494 -3.923 1.00 0.00 S ATOM 0 H CYS A 25 -0.967 1.131 -6.157 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.188 -1.538 -6.655 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.306 -0.893 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.360 0.507 -4.380 1.00 0.00 H new ATOM 410 N LYS A 26 -3.466 1.358 -7.177 1.00 0.00 N ATOM 411 CA LYS A 26 -4.552 2.332 -7.287 1.00 0.00 C ATOM 412 C LYS A 26 -5.398 2.464 -6.013 1.00 0.00 C ATOM 413 O LYS A 26 -6.103 1.537 -5.609 1.00 0.00 O ATOM 414 CB LYS A 26 -5.366 2.166 -8.575 1.00 0.00 C ATOM 415 CG LYS A 26 -6.027 3.523 -8.836 1.00 0.00 C ATOM 416 CD LYS A 26 -6.766 3.670 -10.168 1.00 0.00 C ATOM 417 CE LYS A 26 -8.001 2.768 -10.333 1.00 0.00 C ATOM 418 NZ LYS A 26 -7.669 1.412 -10.846 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.568 1.784 -7.404 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.071 3.306 -7.379 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.724 1.878 -9.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.115 1.382 -8.465 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.733 3.721 -8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.258 4.294 -8.784 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.077 4.709 -10.281 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.069 3.456 -10.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.505 2.673 -9.371 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.704 3.246 -11.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.469 1.045 -11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.825 1.467 -11.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.480 0.775 -10.046 1.00 0.00 H new ATOM 432 N CYS A 27 -5.328 3.653 -5.412 1.00 0.00 N ATOM 433 CA CYS A 27 -6.003 4.018 -4.157 1.00 0.00 C ATOM 434 C CYS A 27 -6.671 5.411 -4.227 1.00 0.00 C ATOM 435 O CYS A 27 -7.684 5.619 -3.521 1.00 0.00 O ATOM 436 CB CYS A 27 -4.994 3.917 -2.999 1.00 0.00 C ATOM 437 SG CYS A 27 -4.326 2.259 -2.682 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.183 6.285 -4.979 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.779 4.421 -5.798 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.819 3.316 -3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.162 4.591 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.476 4.275 -2.089 1.00 0.00 H new TER 443 CYS A 27