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+ -135:sc= 0.0689 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0155) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= 1.22 (180deg=0.875) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.507 -9.336 3.793 1.00 0.00 N ATOM 2 CA GLY A 1 9.420 -8.388 3.459 1.00 0.00 C ATOM 3 C GLY A 1 8.328 -9.043 2.623 1.00 0.00 C ATOM 4 O GLY A 1 8.255 -10.270 2.535 1.00 0.00 O ATOM 0 H1 GLY A 1 10.757 -9.238 4.798 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.188 -10.309 3.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.341 -9.128 3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.986 -7.995 4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.834 -7.539 2.914 1.00 0.00 H new ATOM 10 N LEU A 2 7.467 -8.228 2.006 1.00 0.00 N ATOM 11 CA LEU A 2 6.356 -8.647 1.132 1.00 0.00 C ATOM 12 C LEU A 2 6.299 -7.792 -0.154 1.00 0.00 C ATOM 13 O LEU A 2 6.691 -6.621 -0.120 1.00 0.00 O ATOM 14 CB LEU A 2 5.021 -8.538 1.902 1.00 0.00 C ATOM 15 CG LEU A 2 4.815 -9.568 3.028 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.545 -9.224 3.808 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.673 -10.993 2.489 1.00 0.00 C ATOM 0 H LEU A 2 7.524 -7.214 2.103 1.00 0.00 H new ATOM 0 HA LEU A 2 6.524 -9.683 0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.951 -7.539 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.202 -8.637 1.189 1.00 0.00 H new ATOM 0 HG LEU A 2 5.696 -9.526 3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.399 -9.953 4.605 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.642 -8.228 4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.688 -9.245 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.530 -11.684 3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.813 -11.045 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.575 -11.266 1.941 1.00 0.00 H new ATOM 29 N PRO A 3 5.795 -8.334 -1.280 1.00 0.00 N ATOM 30 CA PRO A 3 5.603 -7.588 -2.523 1.00 0.00 C ATOM 31 C PRO A 3 4.387 -6.651 -2.448 1.00 0.00 C ATOM 32 O PRO A 3 3.440 -6.878 -1.688 1.00 0.00 O ATOM 33 CB PRO A 3 5.438 -8.660 -3.605 1.00 0.00 C ATOM 34 CG PRO A 3 4.736 -9.789 -2.854 1.00 0.00 C ATOM 35 CD PRO A 3 5.365 -9.714 -1.462 1.00 0.00 C ATOM 0 HA PRO A 3 6.445 -6.929 -2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.843 -8.300 -4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.399 -8.979 -4.009 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.657 -9.641 -2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.910 -10.757 -3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.646 -10.001 -0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.210 -10.398 -1.380 1.00 0.00 H new ATOM 43 N ARG A 4 4.371 -5.620 -3.302 1.00 0.00 N ATOM 44 CA ARG A 4 3.321 -4.578 -3.344 1.00 0.00 C ATOM 45 C ARG A 4 1.910 -5.137 -3.567 1.00 0.00 C ATOM 46 O ARG A 4 0.958 -4.625 -2.983 1.00 0.00 O ATOM 47 CB ARG A 4 3.679 -3.523 -4.409 1.00 0.00 C ATOM 48 CG ARG A 4 4.860 -2.652 -3.945 1.00 0.00 C ATOM 49 CD ARG A 4 5.307 -1.587 -4.953 1.00 0.00 C ATOM 50 NE ARG A 4 5.880 -2.174 -6.184 1.00 0.00 N ATOM 51 CZ ARG A 4 7.131 -2.557 -6.383 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.046 -2.466 -5.459 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.491 -3.050 -7.532 1.00 0.00 N ATOM 0 H ARG A 4 5.100 -5.478 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 4 3.294 -4.110 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.934 -4.018 -5.346 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.813 -2.892 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.585 -2.158 -3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.707 -3.301 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.455 -0.961 -5.216 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.047 -0.938 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 4 5.239 -2.297 -6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.809 -2.088 -4.542 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.999 -2.773 -5.653 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.808 -3.143 -8.284 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.456 -3.344 -7.681 1.00 0.00 H new ATOM 67 N LYS A 5 1.776 -6.235 -4.320 1.00 0.00 N ATOM 68 CA LYS A 5 0.489 -6.918 -4.569 1.00 0.00 C ATOM 69 C LYS A 5 -0.116 -7.592 -3.325 1.00 0.00 C ATOM 70 O LYS A 5 -1.327 -7.801 -3.281 1.00 0.00 O ATOM 71 CB LYS A 5 0.631 -7.883 -5.762 1.00 0.00 C ATOM 72 CG LYS A 5 1.490 -9.128 -5.480 1.00 0.00 C ATOM 73 CD LYS A 5 1.724 -9.930 -6.770 1.00 0.00 C ATOM 74 CE LYS A 5 2.571 -11.192 -6.543 1.00 0.00 C ATOM 75 NZ LYS A 5 1.808 -12.276 -5.868 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.566 -6.685 -4.783 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.239 -6.149 -4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.363 -8.206 -6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.066 -7.340 -6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.447 -8.827 -5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.996 -9.757 -4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.761 -10.216 -7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.219 -9.293 -7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.941 -11.555 -7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.443 -10.937 -5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.423 -13.104 -5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.477 -11.942 -4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.990 -12.541 -6.453 1.00 0.00 H new ATOM 89 N ILE A 6 0.703 -7.883 -2.306 1.00 0.00 N ATOM 90 CA ILE A 6 0.265 -8.392 -0.993 1.00 0.00 C ATOM 91 C ILE A 6 0.145 -7.245 0.019 1.00 0.00 C ATOM 92 O ILE A 6 -0.863 -7.160 0.722 1.00 0.00 O ATOM 93 CB ILE A 6 1.190 -9.533 -0.506 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.116 -10.721 -1.494 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.784 -9.979 0.911 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.031 -11.905 -1.158 1.00 0.00 C ATOM 0 H ILE A 6 1.715 -7.769 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.730 -8.825 -1.095 1.00 0.00 H new ATOM 0 HB ILE A 6 2.217 -9.171 -0.468 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.087 -11.077 -1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.367 -10.360 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.442 -10.782 1.242 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.868 -9.135 1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.246 -10.336 0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.906 -12.686 -1.909 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.069 -11.572 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.769 -12.300 -0.177 1.00 0.00 H new ATOM 108 N LEU A 7 1.107 -6.312 0.055 1.00 0.00 N ATOM 109 CA LEU A 7 1.040 -5.118 0.915 1.00 0.00 C ATOM 110 C LEU A 7 -0.224 -4.282 0.660 1.00 0.00 C ATOM 111 O LEU A 7 -0.778 -3.701 1.593 1.00 0.00 O ATOM 112 CB LEU A 7 2.290 -4.246 0.698 1.00 0.00 C ATOM 113 CG LEU A 7 3.611 -4.843 1.214 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.768 -3.931 0.803 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.624 -4.972 2.740 1.00 0.00 C ATOM 0 H LEU A 7 1.954 -6.362 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 7 1.000 -5.466 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.393 -4.048 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.130 -3.285 1.186 1.00 0.00 H new ATOM 0 HG LEU A 7 3.714 -5.838 0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.707 -4.349 1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.801 -3.853 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.621 -2.940 1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.575 -5.398 3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.497 -3.987 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.809 -5.623 3.057 1.00 0.00 H new ATOM 127 N CYS A 8 -0.728 -4.270 -0.578 1.00 0.00 N ATOM 128 CA CYS A 8 -1.954 -3.556 -0.933 1.00 0.00 C ATOM 129 C CYS A 8 -3.204 -4.081 -0.204 1.00 0.00 C ATOM 130 O CYS A 8 -4.089 -3.288 0.113 1.00 0.00 O ATOM 131 CB CYS A 8 -2.152 -3.598 -2.449 1.00 0.00 C ATOM 132 SG CYS A 8 -3.524 -2.546 -2.989 1.00 0.00 S ATOM 0 H CYS A 8 -0.295 -4.757 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.830 -2.525 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.235 -3.277 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.340 -4.625 -2.761 1.00 0.00 H new ATOM 137 N ALA A 9 -3.271 -5.375 0.139 1.00 0.00 N ATOM 138 CA ALA A 9 -4.388 -5.944 0.907 1.00 0.00 C ATOM 139 C ALA A 9 -4.548 -5.237 2.261 1.00 0.00 C ATOM 140 O ALA A 9 -5.646 -4.889 2.693 1.00 0.00 O ATOM 141 CB ALA A 9 -4.103 -7.435 1.140 1.00 0.00 C ATOM 0 H ALA A 9 -2.553 -6.056 -0.108 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.312 -5.808 0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.921 -7.877 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.013 -7.943 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.173 -7.545 1.697 1.00 0.00 H new ATOM 147 N ILE A 10 -3.407 -4.991 2.901 1.00 0.00 N ATOM 148 CA ILE A 10 -3.270 -4.385 4.221 1.00 0.00 C ATOM 149 C ILE A 10 -3.465 -2.873 4.098 1.00 0.00 C ATOM 150 O ILE A 10 -4.227 -2.278 4.860 1.00 0.00 O ATOM 151 CB ILE A 10 -1.887 -4.767 4.801 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.693 -6.307 4.767 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.742 -4.202 6.225 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.275 -6.784 5.074 1.00 0.00 C ATOM 0 H ILE A 10 -2.503 -5.223 2.488 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.029 -4.754 4.911 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.102 -4.327 4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.377 -6.760 5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.978 -6.673 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.766 -4.475 6.627 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.832 -3.116 6.197 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.525 -4.614 6.862 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.239 -7.872 5.026 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.416 -6.366 4.342 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.011 -6.455 6.073 1.00 0.00 H new ATOM 166 N ALA A 11 -2.858 -2.260 3.080 1.00 0.00 N ATOM 167 CA ALA A 11 -2.981 -0.836 2.795 1.00 0.00 C ATOM 168 C ALA A 11 -4.432 -0.411 2.514 1.00 0.00 C ATOM 169 O ALA A 11 -4.862 0.633 3.004 1.00 0.00 O ATOM 170 CB ALA A 11 -2.062 -0.511 1.617 1.00 0.00 C ATOM 0 H ALA A 11 -2.256 -2.752 2.420 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.681 -0.268 3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.134 0.551 1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.033 -0.755 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.363 -1.097 0.748 1.00 0.00 H new ATOM 176 N LYS A 12 -5.211 -1.227 1.790 1.00 0.00 N ATOM 177 CA LYS A 12 -6.633 -0.966 1.506 1.00 0.00 C ATOM 178 C LYS A 12 -7.510 -1.091 2.760 1.00 0.00 C ATOM 179 O LYS A 12 -8.409 -0.275 2.961 1.00 0.00 O ATOM 180 CB LYS A 12 -7.118 -1.916 0.392 1.00 0.00 C ATOM 181 CG LYS A 12 -8.233 -1.298 -0.468 1.00 0.00 C ATOM 182 CD LYS A 12 -7.693 -0.324 -1.534 1.00 0.00 C ATOM 183 CE LYS A 12 -6.920 -1.006 -2.676 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.788 -1.867 -3.526 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.870 -2.096 1.380 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.727 0.066 1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.276 -2.181 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.481 -2.841 0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.791 -2.095 -0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.934 -0.770 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.529 0.233 -1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.039 0.401 -1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.452 -0.243 -3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.117 -1.611 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.227 -2.261 -4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.175 -2.643 -2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.569 -1.299 -3.912 1.00 0.00 H new ATOM 198 N LYS A 13 -7.221 -2.074 3.625 1.00 0.00 N ATOM 199 CA LYS A 13 -7.961 -2.321 4.881 1.00 0.00 C ATOM 200 C LYS A 13 -7.664 -1.288 5.977 1.00 0.00 C ATOM 201 O LYS A 13 -8.586 -0.875 6.682 1.00 0.00 O ATOM 202 CB LYS A 13 -7.686 -3.755 5.373 1.00 0.00 C ATOM 203 CG LYS A 13 -8.413 -4.796 4.502 1.00 0.00 C ATOM 204 CD LYS A 13 -8.050 -6.246 4.856 1.00 0.00 C ATOM 205 CE LYS A 13 -8.526 -6.638 6.262 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.247 -8.069 6.553 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.456 -2.732 3.474 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.022 -2.211 4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.613 -3.948 5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.010 -3.855 6.409 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.489 -4.662 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.173 -4.614 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.495 -6.919 4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.969 -6.374 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.030 -6.012 7.003 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.596 -6.450 6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.581 -8.300 7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.741 -8.667 5.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.223 -8.242 6.492 1.00 0.00 H new ATOM 220 N LYS A 14 -6.404 -0.848 6.114 1.00 0.00 N ATOM 221 CA LYS A 14 -5.968 0.162 7.107 1.00 0.00 C ATOM 222 C LYS A 14 -6.084 1.612 6.603 1.00 0.00 C ATOM 223 O LYS A 14 -6.081 2.539 7.413 1.00 0.00 O ATOM 224 CB LYS A 14 -4.547 -0.166 7.615 1.00 0.00 C ATOM 225 CG LYS A 14 -4.471 -1.254 8.701 1.00 0.00 C ATOM 226 CD LYS A 14 -4.948 -2.655 8.278 1.00 0.00 C ATOM 227 CE LYS A 14 -4.615 -3.727 9.328 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.372 -3.544 10.597 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.640 -1.187 5.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.660 0.102 7.947 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.939 -0.480 6.766 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.099 0.747 8.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.438 -1.330 9.042 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.066 -0.931 9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.025 -2.635 8.112 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.484 -2.923 7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.835 -4.712 8.917 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.546 -3.702 9.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.109 -4.293 11.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.144 -2.616 11.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.392 -3.595 10.403 1.00 0.00 H new ATOM 242 N GLY A 15 -6.200 1.821 5.290 1.00 0.00 N ATOM 243 CA GLY A 15 -6.362 3.140 4.653 1.00 0.00 C ATOM 244 C GLY A 15 -5.028 3.831 4.349 1.00 0.00 C ATOM 245 O GLY A 15 -4.957 5.059 4.277 1.00 0.00 O ATOM 0 H GLY A 15 -6.184 1.056 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.922 3.022 3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.956 3.781 5.305 1.00 0.00 H new ATOM 249 N LYS A 16 -3.954 3.040 4.233 1.00 0.00 N ATOM 250 CA LYS A 16 -2.550 3.459 4.159 1.00 0.00 C ATOM 251 C LYS A 16 -1.954 3.453 2.739 1.00 0.00 C ATOM 252 O LYS A 16 -0.761 3.711 2.583 1.00 0.00 O ATOM 253 CB LYS A 16 -1.758 2.550 5.114 1.00 0.00 C ATOM 254 CG LYS A 16 -2.161 2.591 6.600 1.00 0.00 C ATOM 255 CD LYS A 16 -1.959 3.938 7.315 1.00 0.00 C ATOM 256 CE LYS A 16 -3.184 4.858 7.206 1.00 0.00 C ATOM 257 NZ LYS A 16 -3.006 6.103 8.001 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.049 2.026 4.185 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.485 4.505 4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.854 1.522 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.703 2.815 5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.212 2.314 6.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.590 1.830 7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.739 3.757 8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.092 4.443 6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.355 5.115 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.070 4.327 7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.852 6.700 7.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.867 5.859 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.174 6.621 7.653 1.00 0.00 H new ATOM 271 N CYS A 17 -2.743 3.156 1.701 1.00 0.00 N ATOM 272 CA CYS A 17 -2.261 3.084 0.319 1.00 0.00 C ATOM 273 C CYS A 17 -1.963 4.488 -0.235 1.00 0.00 C ATOM 274 O CYS A 17 -2.875 5.297 -0.429 1.00 0.00 O ATOM 275 CB CYS A 17 -3.281 2.340 -0.546 1.00 0.00 C ATOM 276 SG CYS A 17 -2.623 1.835 -2.148 1.00 0.00 S ATOM 0 H CYS A 17 -3.739 2.958 1.797 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.324 2.528 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.628 1.457 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.150 2.980 -0.703 1.00 0.00 H new ATOM 281 N LYS A 18 -0.678 4.775 -0.468 1.00 0.00 N ATOM 282 CA LYS A 18 -0.154 6.112 -0.825 1.00 0.00 C ATOM 283 C LYS A 18 1.032 6.029 -1.787 1.00 0.00 C ATOM 284 O LYS A 18 1.635 4.967 -1.945 1.00 0.00 O ATOM 285 CB LYS A 18 0.260 6.873 0.457 1.00 0.00 C ATOM 286 CG LYS A 18 -0.923 7.262 1.362 1.00 0.00 C ATOM 287 CD LYS A 18 -0.496 8.049 2.613 1.00 0.00 C ATOM 288 CE LYS A 18 0.070 9.436 2.273 1.00 0.00 C ATOM 289 NZ LYS A 18 0.410 10.203 3.500 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.054 4.067 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.952 6.652 -1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.953 6.254 1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.800 7.776 0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.630 7.861 0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.448 6.358 1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.353 8.163 3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.255 7.478 3.158 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.960 9.325 1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.659 9.993 1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.789 11.134 3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.445 10.330 4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.124 9.682 4.048 1.00 0.00 H new ATOM 303 N GLY A 19 1.354 7.157 -2.426 1.00 0.00 N ATOM 304 CA GLY A 19 2.548 7.349 -3.260 1.00 0.00 C ATOM 305 C GLY A 19 2.753 6.226 -4.290 1.00 0.00 C ATOM 306 O GLY A 19 1.865 6.011 -5.124 1.00 0.00 O ATOM 0 H GLY A 19 0.771 7.992 -2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.469 8.303 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.426 7.409 -2.618 1.00 0.00 H new ATOM 310 N PRO A 20 3.878 5.482 -4.242 1.00 0.00 N ATOM 311 CA PRO A 20 4.140 4.400 -5.186 1.00 0.00 C ATOM 312 C PRO A 20 3.105 3.275 -5.083 1.00 0.00 C ATOM 313 O PRO A 20 2.620 2.819 -6.111 1.00 0.00 O ATOM 314 CB PRO A 20 5.563 3.918 -4.878 1.00 0.00 C ATOM 315 CG PRO A 20 5.755 4.272 -3.404 1.00 0.00 C ATOM 316 CD PRO A 20 4.949 5.562 -3.256 1.00 0.00 C ATOM 0 HA PRO A 20 4.058 4.746 -6.216 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.669 2.847 -5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.300 4.416 -5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.383 3.485 -2.748 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.806 4.422 -3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.545 5.656 -2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.576 6.436 -3.431 1.00 0.00 H new ATOM 324 N LEU A 21 2.679 2.859 -3.883 1.00 0.00 N ATOM 325 CA LEU A 21 1.710 1.763 -3.726 1.00 0.00 C ATOM 326 C LEU A 21 0.326 2.121 -4.299 1.00 0.00 C ATOM 327 O LEU A 21 -0.326 1.281 -4.918 1.00 0.00 O ATOM 328 CB LEU A 21 1.624 1.382 -2.239 1.00 0.00 C ATOM 329 CG LEU A 21 0.758 0.140 -1.955 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.304 -1.127 -2.604 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.702 -0.114 -0.455 1.00 0.00 C ATOM 0 H LEU A 21 2.991 3.267 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 21 2.058 0.905 -4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.631 1.203 -1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.221 2.227 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.226 0.353 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.651 -1.967 -2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.346 -0.993 -3.685 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.306 -1.328 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.089 -0.993 -0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.710 -0.282 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.267 0.752 0.045 1.00 0.00 H new ATOM 343 N LYS A 22 -0.089 3.384 -4.152 1.00 0.00 N ATOM 344 CA LYS A 22 -1.333 3.927 -4.729 1.00 0.00 C ATOM 345 C LYS A 22 -1.301 3.939 -6.253 1.00 0.00 C ATOM 346 O LYS A 22 -2.311 3.614 -6.869 1.00 0.00 O ATOM 347 CB LYS A 22 -1.622 5.314 -4.130 1.00 0.00 C ATOM 348 CG LYS A 22 -2.868 5.986 -4.732 1.00 0.00 C ATOM 349 CD LYS A 22 -3.349 7.154 -3.862 1.00 0.00 C ATOM 350 CE LYS A 22 -4.614 7.771 -4.469 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.140 8.881 -3.632 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.438 4.075 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.158 3.267 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.754 5.217 -3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.757 5.958 -4.288 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.640 6.347 -5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.667 5.251 -4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.554 6.805 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.566 7.909 -3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.394 8.143 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.379 7.002 -4.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.996 9.274 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.374 8.521 -2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.419 9.626 -3.551 1.00 0.00 H new ATOM 365 N LEU A 23 -0.149 4.227 -6.856 1.00 0.00 N ATOM 366 CA LEU A 23 0.067 4.106 -8.305 1.00 0.00 C ATOM 367 C LEU A 23 0.100 2.635 -8.768 1.00 0.00 C ATOM 368 O LEU A 23 -0.531 2.283 -9.765 1.00 0.00 O ATOM 369 CB LEU A 23 1.341 4.904 -8.656 1.00 0.00 C ATOM 370 CG LEU A 23 1.680 4.997 -10.159 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.516 6.254 -10.417 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.508 3.810 -10.665 1.00 0.00 C ATOM 0 H LEU A 23 0.673 4.555 -6.350 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.773 4.531 -8.855 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.234 5.915 -8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.186 4.449 -8.139 1.00 0.00 H new ATOM 0 HG LEU A 23 0.724 5.012 -10.683 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.756 6.320 -11.478 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.949 7.136 -10.117 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.439 6.202 -9.839 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.713 3.936 -11.728 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.449 3.763 -10.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.952 2.886 -10.510 1.00 0.00 H new ATOM 384 N VAL A 24 0.793 1.769 -8.025 1.00 0.00 N ATOM 385 CA VAL A 24 1.046 0.350 -8.354 1.00 0.00 C ATOM 386 C VAL A 24 -0.218 -0.506 -8.260 1.00 0.00 C ATOM 387 O VAL A 24 -0.465 -1.338 -9.134 1.00 0.00 O ATOM 388 CB VAL A 24 2.152 -0.184 -7.417 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.315 -1.711 -7.386 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.501 0.422 -7.822 1.00 0.00 C ATOM 0 H VAL A 24 1.215 2.042 -7.137 1.00 0.00 H new ATOM 0 HA VAL A 24 1.374 0.287 -9.392 1.00 0.00 H new ATOM 0 HB VAL A 24 1.835 0.114 -6.418 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.117 -1.977 -6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.384 -2.170 -7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.560 -2.071 -8.385 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.282 0.046 -7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.731 0.144 -8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.451 1.508 -7.742 1.00 0.00 H new ATOM 400 N CYS A 25 -1.032 -0.291 -7.224 1.00 0.00 N ATOM 401 CA CYS A 25 -2.252 -1.064 -6.964 1.00 0.00 C ATOM 402 C CYS A 25 -3.539 -0.358 -7.447 1.00 0.00 C ATOM 403 O CYS A 25 -4.624 -0.944 -7.452 1.00 0.00 O ATOM 404 CB CYS A 25 -2.293 -1.369 -5.466 1.00 0.00 C ATOM 405 SG CYS A 25 -3.473 -2.663 -5.008 1.00 0.00 S ATOM 0 H CYS A 25 -0.860 0.437 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.219 -1.988 -7.541 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.297 -1.668 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.544 -0.456 -4.927 1.00 0.00 H new ATOM 410 N LYS A 26 -3.411 0.911 -7.853 1.00 0.00 N ATOM 411 CA LYS A 26 -4.495 1.835 -8.222 1.00 0.00 C ATOM 412 C LYS A 26 -5.561 1.986 -7.124 1.00 0.00 C ATOM 413 O LYS A 26 -6.732 1.637 -7.293 1.00 0.00 O ATOM 414 CB LYS A 26 -5.004 1.557 -9.651 1.00 0.00 C ATOM 415 CG LYS A 26 -5.016 2.848 -10.485 1.00 0.00 C ATOM 416 CD LYS A 26 -5.977 3.938 -9.966 1.00 0.00 C ATOM 417 CE LYS A 26 -5.221 5.106 -9.311 1.00 0.00 C ATOM 418 NZ LYS A 26 -6.126 5.978 -8.519 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.493 1.348 -7.938 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.088 2.845 -8.276 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.367 0.814 -10.131 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.009 1.136 -9.609 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.006 3.256 -10.513 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.289 2.600 -11.511 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.580 4.314 -10.793 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.665 3.500 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.437 4.713 -8.663 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.730 5.699 -10.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.687 6.912 -8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.031 6.085 -9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.295 5.548 -7.587 1.00 0.00 H new ATOM 432 N CYS A 27 -5.111 2.512 -5.984 1.00 0.00 N ATOM 433 CA CYS A 27 -5.952 2.851 -4.826 1.00 0.00 C ATOM 434 C CYS A 27 -6.715 4.186 -5.016 1.00 0.00 C ATOM 435 O CYS A 27 -7.650 4.452 -4.226 1.00 0.00 O ATOM 436 CB CYS A 27 -5.092 2.829 -3.551 1.00 0.00 C ATOM 437 SG CYS A 27 -4.261 1.259 -3.199 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.388 4.955 -5.952 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.124 2.721 -5.832 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.733 2.097 -4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.336 3.611 -3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.726 3.083 -2.702 1.00 0.00 H new TER 443 CYS A 27