USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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+ -114:sc= 0.07 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0.77 (180deg=0.768) 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=-0.00765) USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0.947 (180deg=0.851) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 1.27 (180deg=1.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.339 -6.739 3.911 1.00 0.00 N ATOM 2 CA GLY A 1 8.980 -6.205 3.670 1.00 0.00 C ATOM 3 C GLY A 1 8.113 -7.180 2.883 1.00 0.00 C ATOM 4 O GLY A 1 8.617 -8.140 2.295 1.00 0.00 O ATOM 0 H1 GLY A 1 10.473 -6.900 4.930 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.454 -7.638 3.401 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.046 -6.055 3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.503 -5.985 4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.052 -5.263 3.126 1.00 0.00 H new ATOM 10 N LEU A 2 6.796 -6.943 2.860 1.00 0.00 N ATOM 11 CA LEU A 2 5.824 -7.761 2.117 1.00 0.00 C ATOM 12 C LEU A 2 5.901 -7.495 0.592 1.00 0.00 C ATOM 13 O LEU A 2 6.142 -6.348 0.196 1.00 0.00 O ATOM 14 CB LEU A 2 4.401 -7.486 2.646 1.00 0.00 C ATOM 15 CG LEU A 2 4.163 -7.877 4.119 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.778 -7.406 4.566 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.244 -9.389 4.337 1.00 0.00 C ATOM 0 H LEU A 2 6.367 -6.167 3.364 1.00 0.00 H new ATOM 0 HA LEU A 2 6.070 -8.811 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.186 -6.424 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.688 -8.026 2.023 1.00 0.00 H new ATOM 0 HG LEU A 2 4.948 -7.397 4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.617 -7.686 5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.713 -6.322 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.016 -7.874 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.070 -9.615 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.487 -9.885 3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.233 -9.746 4.048 1.00 0.00 H new ATOM 29 N PRO A 3 5.654 -8.501 -0.275 1.00 0.00 N ATOM 30 CA PRO A 3 5.556 -8.301 -1.726 1.00 0.00 C ATOM 31 C PRO A 3 4.406 -7.357 -2.104 1.00 0.00 C ATOM 32 O PRO A 3 3.378 -7.335 -1.424 1.00 0.00 O ATOM 33 CB PRO A 3 5.344 -9.694 -2.336 1.00 0.00 C ATOM 34 CG PRO A 3 5.849 -10.650 -1.258 1.00 0.00 C ATOM 35 CD PRO A 3 5.517 -9.915 0.038 1.00 0.00 C ATOM 0 HA PRO A 3 6.461 -7.828 -2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.294 -9.873 -2.568 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.900 -9.811 -3.266 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.351 -11.618 -1.312 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.919 -10.836 -1.353 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.506 -10.147 0.374 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.194 -10.207 0.840 1.00 0.00 H new ATOM 43 N ARG A 4 4.533 -6.619 -3.218 1.00 0.00 N ATOM 44 CA ARG A 4 3.558 -5.591 -3.649 1.00 0.00 C ATOM 45 C ARG A 4 2.121 -6.113 -3.777 1.00 0.00 C ATOM 46 O ARG A 4 1.188 -5.408 -3.398 1.00 0.00 O ATOM 47 CB ARG A 4 4.012 -4.955 -4.977 1.00 0.00 C ATOM 48 CG ARG A 4 5.214 -4.015 -4.791 1.00 0.00 C ATOM 49 CD ARG A 4 5.622 -3.383 -6.128 1.00 0.00 C ATOM 50 NE ARG A 4 6.691 -2.381 -5.948 1.00 0.00 N ATOM 51 CZ ARG A 4 7.183 -1.577 -6.875 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.763 -1.601 -8.110 1.00 0.00 N ATOM 53 NH2 ARG A 4 8.118 -0.721 -6.576 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.323 -6.716 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 4 3.538 -4.840 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.275 -5.742 -5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.182 -4.399 -5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.962 -3.232 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.055 -4.570 -4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.962 -4.161 -6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.754 -2.912 -6.589 1.00 0.00 H new ATOM 0 HE ARG A 4 7.091 -2.301 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.031 -2.255 -8.387 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.166 -0.965 -8.798 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.475 -0.668 -5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.493 -0.104 -7.296 1.00 0.00 H new ATOM 67 N LYS A 5 1.938 -7.356 -4.239 1.00 0.00 N ATOM 68 CA LYS A 5 0.625 -8.021 -4.369 1.00 0.00 C ATOM 69 C LYS A 5 -0.097 -8.157 -3.021 1.00 0.00 C ATOM 70 O LYS A 5 -1.263 -7.785 -2.897 1.00 0.00 O ATOM 71 CB LYS A 5 0.837 -9.388 -5.044 1.00 0.00 C ATOM 72 CG LYS A 5 -0.486 -10.098 -5.373 1.00 0.00 C ATOM 73 CD LYS A 5 -0.249 -11.436 -6.091 1.00 0.00 C ATOM 74 CE LYS A 5 0.266 -12.566 -5.184 1.00 0.00 C ATOM 75 NZ LYS A 5 -0.805 -13.122 -4.312 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.714 -7.945 -4.541 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.027 -7.404 -4.987 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.409 -9.251 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.433 -10.024 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.044 -10.272 -4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.100 -9.452 -6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.183 -11.756 -6.553 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.468 -11.279 -6.897 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.680 -13.364 -5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.078 -12.189 -4.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.411 -13.880 -3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.184 -12.368 -3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.569 -13.507 -4.903 1.00 0.00 H new ATOM 89 N ILE A 6 0.619 -8.642 -2.004 1.00 0.00 N ATOM 90 CA ILE A 6 0.124 -8.777 -0.624 1.00 0.00 C ATOM 91 C ILE A 6 -0.035 -7.387 0.010 1.00 0.00 C ATOM 92 O ILE A 6 -1.097 -7.065 0.543 1.00 0.00 O ATOM 93 CB ILE A 6 1.056 -9.695 0.214 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.962 -11.196 -0.158 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.724 -9.601 1.715 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.459 -11.579 -1.557 1.00 0.00 C ATOM 0 H ILE A 6 1.582 -8.960 -2.115 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.856 -9.254 -0.641 1.00 0.00 H new ATOM 0 HB ILE A 6 2.059 -9.332 -0.009 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.531 -11.767 0.576 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.079 -11.507 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.392 -10.254 2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.853 -8.573 2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.308 -9.910 1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.344 -12.653 -1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.876 -11.046 -2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.511 -11.310 -1.656 1.00 0.00 H new ATOM 108 N LEU A 7 0.992 -6.538 -0.086 1.00 0.00 N ATOM 109 CA LEU A 7 1.028 -5.212 0.540 1.00 0.00 C ATOM 110 C LEU A 7 -0.082 -4.282 0.019 1.00 0.00 C ATOM 111 O LEU A 7 -0.602 -3.471 0.779 1.00 0.00 O ATOM 112 CB LEU A 7 2.434 -4.625 0.322 1.00 0.00 C ATOM 113 CG LEU A 7 2.707 -3.289 1.040 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.548 -3.383 2.560 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.139 -2.844 0.741 1.00 0.00 C ATOM 0 H LEU A 7 1.839 -6.757 -0.611 1.00 0.00 H new ATOM 0 HA LEU A 7 0.831 -5.308 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.171 -5.356 0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.589 -4.482 -0.747 1.00 0.00 H new ATOM 0 HG LEU A 7 1.972 -2.575 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.753 -2.411 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.529 -3.686 2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.248 -4.119 2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.339 -1.899 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.837 -3.601 1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.263 -2.714 -0.334 1.00 0.00 H new ATOM 127 N CYS A 8 -0.507 -4.444 -1.235 1.00 0.00 N ATOM 128 CA CYS A 8 -1.659 -3.748 -1.810 1.00 0.00 C ATOM 129 C CYS A 8 -2.983 -4.094 -1.095 1.00 0.00 C ATOM 130 O CYS A 8 -3.799 -3.205 -0.836 1.00 0.00 O ATOM 131 CB CYS A 8 -1.706 -4.090 -3.307 1.00 0.00 C ATOM 132 SG CYS A 8 -3.151 -3.496 -4.225 1.00 0.00 S ATOM 0 H CYS A 8 -0.050 -5.076 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.541 -2.673 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.811 -3.684 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.657 -5.174 -3.411 1.00 0.00 H new ATOM 137 N ALA A 9 -3.183 -5.356 -0.703 1.00 0.00 N ATOM 138 CA ALA A 9 -4.369 -5.759 0.053 1.00 0.00 C ATOM 139 C ALA A 9 -4.340 -5.150 1.464 1.00 0.00 C ATOM 140 O ALA A 9 -5.329 -4.572 1.911 1.00 0.00 O ATOM 141 CB ALA A 9 -4.459 -7.290 0.075 1.00 0.00 C ATOM 0 H ALA A 9 -2.534 -6.118 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.268 -5.378 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.342 -7.595 0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.532 -7.665 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.567 -7.700 0.549 1.00 0.00 H new ATOM 147 N ILE A 10 -3.179 -5.189 2.128 1.00 0.00 N ATOM 148 CA ILE A 10 -2.953 -4.563 3.442 1.00 0.00 C ATOM 149 C ILE A 10 -3.224 -3.051 3.386 1.00 0.00 C ATOM 150 O ILE A 10 -3.963 -2.528 4.223 1.00 0.00 O ATOM 151 CB ILE A 10 -1.513 -4.863 3.926 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.204 -6.377 4.001 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.216 -4.187 5.277 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.025 -7.183 5.018 1.00 0.00 C ATOM 0 H ILE A 10 -2.354 -5.664 1.763 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.653 -4.989 4.161 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.852 -4.437 3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.362 -6.809 3.013 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.147 -6.500 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.197 -4.420 5.584 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.326 -3.107 5.176 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.915 -4.554 6.029 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.723 -8.230 4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.851 -6.789 6.020 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.085 -7.103 4.775 1.00 0.00 H new ATOM 166 N ALA A 11 -2.695 -2.356 2.373 1.00 0.00 N ATOM 167 CA ALA A 11 -2.828 -0.910 2.201 1.00 0.00 C ATOM 168 C ALA A 11 -4.297 -0.462 2.099 1.00 0.00 C ATOM 169 O ALA A 11 -4.690 0.506 2.753 1.00 0.00 O ATOM 170 CB ALA A 11 -2.028 -0.495 0.956 1.00 0.00 C ATOM 0 H ALA A 11 -2.149 -2.797 1.633 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.429 -0.412 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.115 0.582 0.810 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.979 -0.760 1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.422 -1.012 0.081 1.00 0.00 H new ATOM 176 N LYS A 12 -5.122 -1.184 1.329 1.00 0.00 N ATOM 177 CA LYS A 12 -6.550 -0.872 1.134 1.00 0.00 C ATOM 178 C LYS A 12 -7.459 -1.389 2.257 1.00 0.00 C ATOM 179 O LYS A 12 -8.484 -0.762 2.530 1.00 0.00 O ATOM 180 CB LYS A 12 -6.998 -1.339 -0.265 1.00 0.00 C ATOM 181 CG LYS A 12 -6.253 -0.534 -1.346 1.00 0.00 C ATOM 182 CD LYS A 12 -6.781 -0.713 -2.775 1.00 0.00 C ATOM 183 CE LYS A 12 -6.696 -2.153 -3.292 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.819 -2.193 -4.775 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.816 -2.011 0.817 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.659 0.211 1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.795 -2.403 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.074 -1.206 -0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.303 0.524 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.201 -0.818 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.820 -0.385 -2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.217 -0.063 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.747 -2.597 -2.990 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.487 -2.753 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.742 -3.177 -5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.742 -1.805 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.060 -1.625 -5.202 1.00 0.00 H new ATOM 198 N LYS A 13 -7.071 -2.455 2.973 1.00 0.00 N ATOM 199 CA LYS A 13 -7.769 -2.937 4.187 1.00 0.00 C ATOM 200 C LYS A 13 -7.572 -2.009 5.393 1.00 0.00 C ATOM 201 O LYS A 13 -8.525 -1.783 6.142 1.00 0.00 O ATOM 202 CB LYS A 13 -7.329 -4.374 4.520 1.00 0.00 C ATOM 203 CG LYS A 13 -7.957 -5.400 3.558 1.00 0.00 C ATOM 204 CD LYS A 13 -7.366 -6.812 3.719 1.00 0.00 C ATOM 205 CE LYS A 13 -7.587 -7.449 5.100 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.020 -7.759 5.362 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.256 -3.017 2.727 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.837 -2.933 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.242 -4.443 4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.614 -4.614 5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.033 -5.440 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.810 -5.065 2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.802 -7.462 2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.295 -6.767 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.001 -8.365 5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.218 -6.773 5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.116 -8.187 6.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.578 -6.882 5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.368 -8.425 4.643 1.00 0.00 H new ATOM 220 N LYS A 14 -6.370 -1.440 5.567 1.00 0.00 N ATOM 221 CA LYS A 14 -6.050 -0.467 6.638 1.00 0.00 C ATOM 222 C LYS A 14 -6.371 0.990 6.267 1.00 0.00 C ATOM 223 O LYS A 14 -6.417 1.845 7.152 1.00 0.00 O ATOM 224 CB LYS A 14 -4.577 -0.619 7.077 1.00 0.00 C ATOM 225 CG LYS A 14 -4.338 -1.701 8.146 1.00 0.00 C ATOM 226 CD LYS A 14 -4.567 -3.147 7.677 1.00 0.00 C ATOM 227 CE LYS A 14 -4.364 -4.174 8.804 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.965 -4.220 9.309 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.575 -1.642 4.961 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.703 -0.705 7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.972 -0.852 6.201 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.225 0.338 7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.314 -1.611 8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.994 -1.503 8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.579 -3.241 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.884 -3.372 6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.034 -3.935 9.630 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.645 -5.163 8.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.884 -4.953 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.320 -4.443 8.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.712 -3.296 9.714 1.00 0.00 H new ATOM 242 N GLY A 15 -6.583 1.290 4.981 1.00 0.00 N ATOM 243 CA GLY A 15 -6.781 2.658 4.477 1.00 0.00 C ATOM 244 C GLY A 15 -5.502 3.510 4.501 1.00 0.00 C ATOM 245 O GLY A 15 -5.572 4.733 4.643 1.00 0.00 O ATOM 0 H GLY A 15 -6.623 0.581 4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.157 2.610 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.547 3.150 5.076 1.00 0.00 H new ATOM 249 N LYS A 16 -4.331 2.863 4.396 1.00 0.00 N ATOM 250 CA LYS A 16 -2.984 3.448 4.550 1.00 0.00 C ATOM 251 C LYS A 16 -2.228 3.579 3.212 1.00 0.00 C ATOM 252 O LYS A 16 -0.994 3.578 3.179 1.00 0.00 O ATOM 253 CB LYS A 16 -2.218 2.622 5.605 1.00 0.00 C ATOM 254 CG LYS A 16 -1.083 3.421 6.277 1.00 0.00 C ATOM 255 CD LYS A 16 0.075 2.538 6.773 1.00 0.00 C ATOM 256 CE LYS A 16 0.802 1.753 5.666 1.00 0.00 C ATOM 257 NZ LYS A 16 1.346 2.635 4.597 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.293 1.865 4.191 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.074 4.476 4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.916 2.278 6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.800 1.733 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.695 4.152 5.568 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.491 3.979 7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.799 3.168 7.289 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.313 1.831 7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.617 1.180 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.112 1.035 5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.979 2.085 3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.562 3.020 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.878 3.417 5.029 1.00 0.00 H new ATOM 271 N CYS A 17 -2.956 3.629 2.098 1.00 0.00 N ATOM 272 CA CYS A 17 -2.408 3.650 0.745 1.00 0.00 C ATOM 273 C CYS A 17 -2.192 5.087 0.241 1.00 0.00 C ATOM 274 O CYS A 17 -3.148 5.855 0.092 1.00 0.00 O ATOM 275 CB CYS A 17 -3.357 2.878 -0.171 1.00 0.00 C ATOM 276 SG CYS A 17 -2.647 2.546 -1.791 1.00 0.00 S ATOM 0 H CYS A 17 -3.975 3.657 2.114 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.427 3.175 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.625 1.934 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.279 3.446 -0.293 1.00 0.00 H new ATOM 281 N LYS A 18 -0.931 5.446 -0.024 1.00 0.00 N ATOM 282 CA LYS A 18 -0.493 6.773 -0.498 1.00 0.00 C ATOM 283 C LYS A 18 0.872 6.713 -1.194 1.00 0.00 C ATOM 284 O LYS A 18 1.520 5.664 -1.204 1.00 0.00 O ATOM 285 CB LYS A 18 -0.495 7.771 0.685 1.00 0.00 C ATOM 286 CG LYS A 18 0.380 7.340 1.876 1.00 0.00 C ATOM 287 CD LYS A 18 0.380 8.418 2.968 1.00 0.00 C ATOM 288 CE LYS A 18 1.251 7.980 4.152 1.00 0.00 C ATOM 289 NZ LYS A 18 1.281 9.015 5.219 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.152 4.797 0.089 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.199 7.123 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.150 8.741 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.520 7.905 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.008 6.401 2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.400 7.159 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.754 9.357 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.640 8.601 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.867 7.045 4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.266 7.784 3.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.879 8.687 6.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.670 9.899 4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.315 9.184 5.566 1.00 0.00 H new ATOM 303 N GLY A 19 1.295 7.827 -1.796 1.00 0.00 N ATOM 304 CA GLY A 19 2.578 7.946 -2.498 1.00 0.00 C ATOM 305 C GLY A 19 2.716 6.911 -3.628 1.00 0.00 C ATOM 306 O GLY A 19 1.793 6.793 -4.442 1.00 0.00 O ATOM 0 H GLY A 19 0.747 8.687 -1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.673 8.950 -2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.394 7.817 -1.787 1.00 0.00 H new ATOM 310 N PRO A 20 3.812 6.129 -3.692 1.00 0.00 N ATOM 311 CA PRO A 20 3.980 5.105 -4.723 1.00 0.00 C ATOM 312 C PRO A 20 2.964 3.960 -4.592 1.00 0.00 C ATOM 313 O PRO A 20 2.533 3.422 -5.608 1.00 0.00 O ATOM 314 CB PRO A 20 5.424 4.613 -4.572 1.00 0.00 C ATOM 315 CG PRO A 20 5.729 4.844 -3.092 1.00 0.00 C ATOM 316 CD PRO A 20 4.947 6.118 -2.775 1.00 0.00 C ATOM 0 HA PRO A 20 3.795 5.514 -5.716 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.520 3.561 -4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.107 5.170 -5.214 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.402 4.006 -2.477 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.797 4.971 -2.915 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.611 6.122 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.569 7.003 -2.913 1.00 0.00 H new ATOM 324 N LEU A 21 2.513 3.610 -3.379 1.00 0.00 N ATOM 325 CA LEU A 21 1.586 2.486 -3.167 1.00 0.00 C ATOM 326 C LEU A 21 0.231 2.739 -3.852 1.00 0.00 C ATOM 327 O LEU A 21 -0.324 1.845 -4.486 1.00 0.00 O ATOM 328 CB LEU A 21 1.440 2.217 -1.651 1.00 0.00 C ATOM 329 CG LEU A 21 1.378 0.734 -1.224 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.296 -0.080 -1.931 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.715 0.025 -1.445 1.00 0.00 C ATOM 0 H LEU A 21 2.778 4.094 -2.521 1.00 0.00 H new ATOM 0 HA LEU A 21 1.996 1.590 -3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.279 2.686 -1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.534 2.712 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 21 1.131 0.778 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.322 -1.109 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.682 0.353 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.474 -0.066 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.631 -1.016 -1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.979 0.067 -2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.490 0.518 -0.858 1.00 0.00 H new ATOM 343 N LYS A 22 -0.258 3.985 -3.821 1.00 0.00 N ATOM 344 CA LYS A 22 -1.482 4.429 -4.519 1.00 0.00 C ATOM 345 C LYS A 22 -1.396 4.234 -6.035 1.00 0.00 C ATOM 346 O LYS A 22 -2.378 3.815 -6.643 1.00 0.00 O ATOM 347 CB LYS A 22 -1.769 5.888 -4.121 1.00 0.00 C ATOM 348 CG LYS A 22 -2.988 6.505 -4.827 1.00 0.00 C ATOM 349 CD LYS A 22 -3.245 7.921 -4.295 1.00 0.00 C ATOM 350 CE LYS A 22 -4.367 8.648 -5.051 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.720 8.177 -4.658 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.194 4.735 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.320 3.805 -4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.925 5.935 -3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.890 6.493 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.817 6.538 -5.903 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.867 5.882 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.503 7.865 -3.237 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.327 8.504 -4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.291 9.719 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.232 8.501 -6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.440 8.711 -5.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.812 7.164 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.856 8.325 -3.638 1.00 0.00 H new ATOM 365 N LEU A 23 -0.221 4.457 -6.624 1.00 0.00 N ATOM 366 CA LEU A 23 0.057 4.184 -8.042 1.00 0.00 C ATOM 367 C LEU A 23 0.138 2.671 -8.335 1.00 0.00 C ATOM 368 O LEU A 23 -0.446 2.199 -9.311 1.00 0.00 O ATOM 369 CB LEU A 23 1.322 4.973 -8.442 1.00 0.00 C ATOM 370 CG LEU A 23 1.689 4.929 -9.941 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.500 6.175 -10.307 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.552 3.718 -10.315 1.00 0.00 C ATOM 0 H LEU A 23 0.581 4.839 -6.124 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.769 4.527 -8.665 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.187 6.014 -8.150 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.165 4.588 -7.868 1.00 0.00 H new ATOM 0 HG LEU A 23 0.744 4.871 -10.481 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.759 6.143 -11.365 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.907 7.067 -10.105 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.412 6.203 -9.711 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.775 3.746 -11.382 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.483 3.746 -9.749 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.012 2.800 -10.081 1.00 0.00 H new ATOM 384 N VAL A 24 0.809 1.900 -7.470 1.00 0.00 N ATOM 385 CA VAL A 24 0.985 0.434 -7.585 1.00 0.00 C ATOM 386 C VAL A 24 -0.340 -0.337 -7.461 1.00 0.00 C ATOM 387 O VAL A 24 -0.540 -1.352 -8.129 1.00 0.00 O ATOM 388 CB VAL A 24 1.979 -0.045 -6.500 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.097 -1.568 -6.359 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.391 0.484 -6.779 1.00 0.00 C ATOM 0 H VAL A 24 1.262 2.285 -6.641 1.00 0.00 H new ATOM 0 HA VAL A 24 1.377 0.227 -8.581 1.00 0.00 H new ATOM 0 HB VAL A 24 1.563 0.351 -5.574 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.816 -1.806 -5.575 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.124 -1.986 -6.099 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.435 -1.996 -7.303 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.071 0.134 -6.002 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.730 0.121 -7.749 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.377 1.574 -6.784 1.00 0.00 H new ATOM 400 N CYS A 25 -1.240 0.139 -6.599 1.00 0.00 N ATOM 401 CA CYS A 25 -2.394 -0.603 -6.072 1.00 0.00 C ATOM 402 C CYS A 25 -3.757 -0.006 -6.483 1.00 0.00 C ATOM 403 O CYS A 25 -4.811 -0.599 -6.230 1.00 0.00 O ATOM 404 CB CYS A 25 -2.202 -0.624 -4.555 1.00 0.00 C ATOM 405 SG CYS A 25 -3.377 -1.582 -3.586 1.00 0.00 S ATOM 0 H CYS A 25 -1.186 1.089 -6.232 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.426 -1.608 -6.492 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.203 -1.006 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.230 0.405 -4.197 1.00 0.00 H new ATOM 410 N LYS A 26 -3.720 1.168 -7.124 1.00 0.00 N ATOM 411 CA LYS A 26 -4.860 1.964 -7.607 1.00 0.00 C ATOM 412 C LYS A 26 -5.897 2.239 -6.506 1.00 0.00 C ATOM 413 O LYS A 26 -7.030 1.752 -6.539 1.00 0.00 O ATOM 414 CB LYS A 26 -5.397 1.371 -8.927 1.00 0.00 C ATOM 415 CG LYS A 26 -5.697 2.469 -9.955 1.00 0.00 C ATOM 416 CD LYS A 26 -6.879 3.373 -9.571 1.00 0.00 C ATOM 417 CE LYS A 26 -7.051 4.474 -10.621 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.230 5.331 -10.331 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.831 1.621 -7.335 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.526 2.970 -7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.666 0.675 -9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.304 0.800 -8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.807 3.085 -10.084 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.905 2.004 -10.919 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.792 2.782 -9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.706 3.816 -8.590 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.152 5.090 -10.653 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.163 4.022 -11.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.314 6.065 -11.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.091 4.747 -10.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.111 5.782 -9.401 1.00 0.00 H new ATOM 432 N CYS A 27 -5.458 3.005 -5.507 1.00 0.00 N ATOM 433 CA CYS A 27 -6.207 3.327 -4.287 1.00 0.00 C ATOM 434 C CYS A 27 -7.067 4.598 -4.441 1.00 0.00 C ATOM 435 O CYS A 27 -6.571 5.591 -5.024 1.00 0.00 O ATOM 436 CB CYS A 27 -5.215 3.417 -3.119 1.00 0.00 C ATOM 437 SG CYS A 27 -4.238 1.913 -2.867 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.226 4.604 -3.967 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.534 3.437 -5.524 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.925 2.532 -4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.538 4.253 -3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.765 3.638 -2.204 1.00 0.00 H new TER 443 CYS A 27