USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 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= 0.0737 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 0.965 (180deg=0.707) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0122) 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+ -158:sc= 1.29 (180deg=1.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.869 -7.670 4.031 1.00 0.00 N ATOM 2 CA GLY A 1 9.537 -7.035 4.147 1.00 0.00 C ATOM 3 C GLY A 1 8.542 -7.606 3.146 1.00 0.00 C ATOM 4 O GLY A 1 8.917 -8.333 2.224 1.00 0.00 O ATOM 0 H1 GLY A 1 11.073 -8.210 4.896 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.878 -8.312 3.213 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.594 -6.935 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.155 -7.176 5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.633 -5.961 3.990 1.00 0.00 H new ATOM 10 N LEU A 2 7.255 -7.281 3.317 1.00 0.00 N ATOM 11 CA LEU A 2 6.165 -7.725 2.433 1.00 0.00 C ATOM 12 C LEU A 2 6.249 -7.029 1.052 1.00 0.00 C ATOM 13 O LEU A 2 6.542 -5.829 0.999 1.00 0.00 O ATOM 14 CB LEU A 2 4.801 -7.445 3.100 1.00 0.00 C ATOM 15 CG LEU A 2 4.331 -8.472 4.150 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.293 -8.664 5.326 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.989 -8.021 4.729 1.00 0.00 C ATOM 0 H LEU A 2 6.934 -6.692 4.086 1.00 0.00 H new ATOM 0 HA LEU A 2 6.267 -8.798 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.847 -6.466 3.576 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.044 -7.384 2.318 1.00 0.00 H new ATOM 0 HG LEU A 2 4.268 -9.423 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.883 -9.403 6.015 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.257 -9.010 4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.424 -7.716 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.652 -8.744 5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.105 -7.045 5.199 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.252 -7.953 3.929 1.00 0.00 H new ATOM 29 N PRO A 3 5.976 -7.733 -0.066 1.00 0.00 N ATOM 30 CA PRO A 3 5.995 -7.154 -1.409 1.00 0.00 C ATOM 31 C PRO A 3 4.712 -6.364 -1.718 1.00 0.00 C ATOM 32 O PRO A 3 3.653 -6.596 -1.124 1.00 0.00 O ATOM 33 CB PRO A 3 6.179 -8.350 -2.348 1.00 0.00 C ATOM 34 CG PRO A 3 5.407 -9.450 -1.623 1.00 0.00 C ATOM 35 CD PRO A 3 5.685 -9.159 -0.147 1.00 0.00 C ATOM 0 HA PRO A 3 6.796 -6.424 -1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.774 -8.154 -3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.230 -8.608 -2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.341 -9.409 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.755 -10.442 -1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.825 -9.417 0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.526 -9.750 0.215 1.00 0.00 H new ATOM 43 N ARG A 4 4.781 -5.465 -2.710 1.00 0.00 N ATOM 44 CA ARG A 4 3.683 -4.552 -3.091 1.00 0.00 C ATOM 45 C ARG A 4 2.371 -5.252 -3.462 1.00 0.00 C ATOM 46 O ARG A 4 1.304 -4.716 -3.175 1.00 0.00 O ATOM 47 CB ARG A 4 4.165 -3.565 -4.157 1.00 0.00 C ATOM 48 CG ARG A 4 4.489 -4.188 -5.522 1.00 0.00 C ATOM 49 CD ARG A 4 4.982 -3.078 -6.451 1.00 0.00 C ATOM 50 NE ARG A 4 6.391 -2.709 -6.200 1.00 0.00 N ATOM 51 CZ ARG A 4 7.085 -1.779 -6.831 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.576 -1.068 -7.798 1.00 0.00 N ATOM 53 NH2 ARG A 4 8.323 -1.543 -6.502 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.616 -5.346 -3.284 1.00 0.00 H new ATOM 0 HA ARG A 4 3.418 -3.988 -2.197 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.399 -2.802 -4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.056 -3.059 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.251 -4.960 -5.416 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.604 -4.668 -5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.874 -3.402 -7.486 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.352 -2.198 -6.325 1.00 0.00 H new ATOM 0 HE ARG A 4 6.876 -3.224 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.611 -1.221 -8.090 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.143 -0.358 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.762 -2.078 -5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.853 -0.823 -6.994 1.00 0.00 H new ATOM 67 N LYS A 5 2.428 -6.468 -4.021 1.00 0.00 N ATOM 68 CA LYS A 5 1.246 -7.270 -4.406 1.00 0.00 C ATOM 69 C LYS A 5 0.460 -7.780 -3.187 1.00 0.00 C ATOM 70 O LYS A 5 -0.768 -7.773 -3.201 1.00 0.00 O ATOM 71 CB LYS A 5 1.692 -8.422 -5.338 1.00 0.00 C ATOM 72 CG LYS A 5 0.757 -8.673 -6.538 1.00 0.00 C ATOM 73 CD LYS A 5 -0.709 -9.010 -6.220 1.00 0.00 C ATOM 74 CE LYS A 5 -0.854 -10.277 -5.366 1.00 0.00 C ATOM 75 NZ LYS A 5 -2.276 -10.537 -5.022 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.311 -6.936 -4.225 1.00 0.00 H new ATOM 0 HA LYS A 5 0.553 -6.627 -4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.692 -8.203 -5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.765 -9.339 -4.752 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.771 -7.785 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.173 -9.491 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.165 -8.170 -5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.258 -9.141 -7.153 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.447 -11.131 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.270 -10.171 -4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.341 -11.400 -4.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.656 -9.731 -4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.827 -10.662 -5.895 1.00 0.00 H new ATOM 89 N ILE A 6 1.153 -8.176 -2.116 1.00 0.00 N ATOM 90 CA ILE A 6 0.552 -8.595 -0.838 1.00 0.00 C ATOM 91 C ILE A 6 0.082 -7.365 -0.047 1.00 0.00 C ATOM 92 O ILE A 6 -1.042 -7.346 0.458 1.00 0.00 O ATOM 93 CB ILE A 6 1.554 -9.486 -0.061 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.532 -10.956 -0.542 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.279 -9.511 1.454 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.807 -11.212 -2.029 1.00 0.00 C ATOM 0 H ILE A 6 2.172 -8.217 -2.109 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.337 -9.201 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 6 2.525 -9.033 -0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.268 -11.512 0.038 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.555 -11.375 -0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.012 -10.151 1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.353 -8.500 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.277 -9.900 1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.761 -12.283 -2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.058 -10.698 -2.631 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.798 -10.837 -2.286 1.00 0.00 H new ATOM 108 N LEU A 7 0.890 -6.298 -0.013 1.00 0.00 N ATOM 109 CA LEU A 7 0.506 -5.015 0.591 1.00 0.00 C ATOM 110 C LEU A 7 -0.732 -4.393 -0.076 1.00 0.00 C ATOM 111 O LEU A 7 -1.467 -3.662 0.578 1.00 0.00 O ATOM 112 CB LEU A 7 1.692 -4.034 0.541 1.00 0.00 C ATOM 113 CG LEU A 7 2.882 -4.401 1.450 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.021 -3.411 1.208 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.512 -4.353 2.935 1.00 0.00 C ATOM 0 H LEU A 7 1.832 -6.300 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 7 0.238 -5.214 1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.047 -3.969 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.335 -3.042 0.818 1.00 0.00 H new ATOM 0 HG LEU A 7 3.180 -5.420 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.866 -3.665 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.329 -3.459 0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.681 -2.402 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.382 -4.619 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.185 -3.347 3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.706 -5.059 3.132 1.00 0.00 H new ATOM 127 N CYS A 8 -1.020 -4.727 -1.336 1.00 0.00 N ATOM 128 CA CYS A 8 -2.168 -4.224 -2.093 1.00 0.00 C ATOM 129 C CYS A 8 -3.526 -4.573 -1.458 1.00 0.00 C ATOM 130 O CYS A 8 -4.478 -3.797 -1.566 1.00 0.00 O ATOM 131 CB CYS A 8 -2.072 -4.804 -3.514 1.00 0.00 C ATOM 132 SG CYS A 8 -2.618 -3.732 -4.860 1.00 0.00 S ATOM 0 H CYS A 8 -0.443 -5.374 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.127 -3.135 -2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.035 -5.083 -3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.660 -5.721 -3.549 1.00 0.00 H new ATOM 137 N ALA A 9 -3.608 -5.713 -0.759 1.00 0.00 N ATOM 138 CA ALA A 9 -4.780 -6.105 0.023 1.00 0.00 C ATOM 139 C ALA A 9 -4.863 -5.326 1.348 1.00 0.00 C ATOM 140 O ALA A 9 -5.916 -4.824 1.743 1.00 0.00 O ATOM 141 CB ALA A 9 -4.673 -7.613 0.287 1.00 0.00 C ATOM 0 H ALA A 9 -2.851 -6.395 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.689 -5.873 -0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.533 -7.942 0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.652 -8.148 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.758 -7.821 0.841 1.00 0.00 H new ATOM 147 N ILE A 10 -3.718 -5.222 2.025 1.00 0.00 N ATOM 148 CA ILE A 10 -3.570 -4.728 3.399 1.00 0.00 C ATOM 149 C ILE A 10 -3.739 -3.207 3.461 1.00 0.00 C ATOM 150 O ILE A 10 -4.385 -2.693 4.373 1.00 0.00 O ATOM 151 CB ILE A 10 -2.191 -5.187 3.930 1.00 0.00 C ATOM 152 CG1 ILE A 10 -2.119 -6.736 3.954 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.903 -4.610 5.328 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.699 -7.297 4.066 1.00 0.00 C ATOM 0 H ILE A 10 -2.825 -5.492 1.612 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.353 -5.142 4.035 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.425 -4.806 3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.710 -7.103 4.793 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.580 -7.124 3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.926 -4.953 5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.909 -3.521 5.280 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.670 -4.947 6.026 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.738 -8.386 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.108 -6.963 3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.239 -6.942 4.988 1.00 0.00 H new ATOM 166 N ALA A 11 -3.210 -2.490 2.472 1.00 0.00 N ATOM 167 CA ALA A 11 -3.200 -1.032 2.407 1.00 0.00 C ATOM 168 C ALA A 11 -4.617 -0.441 2.410 1.00 0.00 C ATOM 169 O ALA A 11 -4.930 0.458 3.192 1.00 0.00 O ATOM 170 CB ALA A 11 -2.435 -0.666 1.133 1.00 0.00 C ATOM 0 H ALA A 11 -2.761 -2.924 1.666 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.717 -0.611 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.395 0.419 1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.421 -1.062 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.943 -1.093 0.268 1.00 0.00 H new ATOM 176 N LYS A 12 -5.499 -1.005 1.581 1.00 0.00 N ATOM 177 CA LYS A 12 -6.925 -0.649 1.477 1.00 0.00 C ATOM 178 C LYS A 12 -7.702 -1.064 2.726 1.00 0.00 C ATOM 179 O LYS A 12 -8.492 -0.281 3.254 1.00 0.00 O ATOM 180 CB LYS A 12 -7.517 -1.332 0.237 1.00 0.00 C ATOM 181 CG LYS A 12 -6.792 -0.911 -1.047 1.00 0.00 C ATOM 182 CD LYS A 12 -7.248 -1.773 -2.222 1.00 0.00 C ATOM 183 CE LYS A 12 -6.341 -1.441 -3.399 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.808 -2.067 -4.662 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.234 -1.751 0.938 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.008 0.434 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.452 -2.414 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.575 -1.083 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.993 0.139 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.715 -1.008 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.182 -2.832 -1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.290 -1.568 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.296 -0.359 -3.527 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.328 -1.779 -3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.378 -1.577 -5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.530 -3.069 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.844 -1.994 -4.723 1.00 0.00 H new ATOM 198 N LYS A 13 -7.423 -2.272 3.230 1.00 0.00 N ATOM 199 CA LYS A 13 -8.042 -2.845 4.444 1.00 0.00 C ATOM 200 C LYS A 13 -7.769 -2.007 5.704 1.00 0.00 C ATOM 201 O LYS A 13 -8.683 -1.794 6.503 1.00 0.00 O ATOM 202 CB LYS A 13 -7.569 -4.303 4.596 1.00 0.00 C ATOM 203 CG LYS A 13 -8.281 -5.061 5.729 1.00 0.00 C ATOM 204 CD LYS A 13 -7.780 -6.509 5.879 1.00 0.00 C ATOM 205 CE LYS A 13 -8.015 -7.408 4.654 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.459 -7.665 4.405 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.744 -2.899 2.798 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.126 -2.828 4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.734 -4.830 3.656 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.495 -4.311 4.782 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.130 -4.529 6.668 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.354 -5.070 5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.712 -6.487 6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.271 -6.960 6.741 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.576 -6.939 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.500 -8.358 4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.564 -8.275 3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.875 -8.137 5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.949 -6.763 4.238 1.00 0.00 H new ATOM 220 N LYS A 14 -6.540 -1.498 5.865 1.00 0.00 N ATOM 221 CA LYS A 14 -6.115 -0.626 6.984 1.00 0.00 C ATOM 222 C LYS A 14 -6.317 0.877 6.719 1.00 0.00 C ATOM 223 O LYS A 14 -6.174 1.683 7.640 1.00 0.00 O ATOM 224 CB LYS A 14 -4.656 -0.944 7.379 1.00 0.00 C ATOM 225 CG LYS A 14 -4.509 -2.082 8.406 1.00 0.00 C ATOM 226 CD LYS A 14 -4.979 -3.463 7.920 1.00 0.00 C ATOM 227 CE LYS A 14 -4.831 -4.551 8.997 1.00 0.00 C ATOM 228 NZ LYS A 14 -3.414 -4.822 9.362 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.786 -1.684 5.203 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.772 -0.853 7.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.098 -1.208 6.480 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.198 -0.042 7.786 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.461 -2.154 8.698 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.072 -1.818 9.301 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.023 -3.400 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.405 -3.749 7.039 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.378 -4.247 9.889 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.291 -5.473 8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.375 -5.609 10.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.878 -5.074 8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.998 -3.972 9.793 1.00 0.00 H new ATOM 242 N GLY A 15 -6.652 1.266 5.486 1.00 0.00 N ATOM 243 CA GLY A 15 -6.866 2.662 5.081 1.00 0.00 C ATOM 244 C GLY A 15 -5.581 3.488 4.911 1.00 0.00 C ATOM 245 O GLY A 15 -5.629 4.716 5.021 1.00 0.00 O ATOM 0 H GLY A 15 -6.786 0.604 4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.415 2.672 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.498 3.148 5.824 1.00 0.00 H new ATOM 249 N LYS A 16 -4.433 2.837 4.663 1.00 0.00 N ATOM 250 CA LYS A 16 -3.115 3.469 4.468 1.00 0.00 C ATOM 251 C LYS A 16 -2.440 2.946 3.193 1.00 0.00 C ATOM 252 O LYS A 16 -1.807 1.891 3.198 1.00 0.00 O ATOM 253 CB LYS A 16 -2.266 3.248 5.734 1.00 0.00 C ATOM 254 CG LYS A 16 -0.945 4.032 5.685 1.00 0.00 C ATOM 255 CD LYS A 16 -0.130 3.824 6.968 1.00 0.00 C ATOM 256 CE LYS A 16 1.184 4.609 6.879 1.00 0.00 C ATOM 257 NZ LYS A 16 2.010 4.435 8.104 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.394 1.820 4.590 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.230 4.543 4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.837 3.553 6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.053 2.185 5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.360 3.711 4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.153 5.093 5.551 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.705 4.155 7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.078 2.763 7.110 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.749 4.276 6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.967 5.667 6.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.891 4.980 8.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.480 4.776 8.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.237 3.428 8.229 1.00 0.00 H new ATOM 271 N CYS A 17 -2.573 3.703 2.105 1.00 0.00 N ATOM 272 CA CYS A 17 -1.986 3.431 0.788 1.00 0.00 C ATOM 273 C CYS A 17 -1.467 4.744 0.173 1.00 0.00 C ATOM 274 O CYS A 17 -2.243 5.685 -0.014 1.00 0.00 O ATOM 275 CB CYS A 17 -3.064 2.794 -0.095 1.00 0.00 C ATOM 276 SG CYS A 17 -2.464 2.161 -1.677 1.00 0.00 S ATOM 0 H CYS A 17 -3.119 4.565 2.115 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.142 2.746 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.529 1.976 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.842 3.533 -0.286 1.00 0.00 H new ATOM 281 N LYS A 18 -0.157 4.831 -0.101 1.00 0.00 N ATOM 282 CA LYS A 18 0.548 6.084 -0.458 1.00 0.00 C ATOM 283 C LYS A 18 1.738 5.847 -1.395 1.00 0.00 C ATOM 284 O LYS A 18 2.175 4.711 -1.579 1.00 0.00 O ATOM 285 CB LYS A 18 1.024 6.802 0.830 1.00 0.00 C ATOM 286 CG LYS A 18 -0.099 7.563 1.556 1.00 0.00 C ATOM 287 CD LYS A 18 0.456 8.390 2.727 1.00 0.00 C ATOM 288 CE LYS A 18 -0.573 9.375 3.303 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.724 8.696 3.957 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.460 4.019 -0.082 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.162 6.712 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.453 6.066 1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.820 7.501 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.610 8.221 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.841 6.855 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.788 7.716 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.333 8.943 2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.081 10.023 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.943 10.015 2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.384 9.410 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.214 8.097 3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.379 8.105 4.741 1.00 0.00 H new ATOM 303 N GLY A 19 2.260 6.927 -1.980 1.00 0.00 N ATOM 304 CA GLY A 19 3.493 6.921 -2.779 1.00 0.00 C ATOM 305 C GLY A 19 3.410 5.970 -3.984 1.00 0.00 C ATOM 306 O GLY A 19 2.393 5.974 -4.685 1.00 0.00 O ATOM 0 H GLY A 19 1.831 7.850 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.698 7.932 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.331 6.628 -2.146 1.00 0.00 H new ATOM 310 N PRO A 20 4.428 5.120 -4.223 1.00 0.00 N ATOM 311 CA PRO A 20 4.376 4.099 -5.268 1.00 0.00 C ATOM 312 C PRO A 20 3.178 3.148 -5.132 1.00 0.00 C ATOM 313 O PRO A 20 2.565 2.802 -6.136 1.00 0.00 O ATOM 314 CB PRO A 20 5.706 3.341 -5.170 1.00 0.00 C ATOM 315 CG PRO A 20 6.653 4.371 -4.557 1.00 0.00 C ATOM 316 CD PRO A 20 5.741 5.123 -3.592 1.00 0.00 C ATOM 0 HA PRO A 20 4.238 4.566 -6.243 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.618 2.453 -4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.052 3.008 -6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.488 3.898 -4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.078 5.032 -5.312 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.710 4.634 -2.618 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.096 6.140 -3.427 1.00 0.00 H new ATOM 324 N LEU A 21 2.785 2.759 -3.912 1.00 0.00 N ATOM 325 CA LEU A 21 1.721 1.769 -3.697 1.00 0.00 C ATOM 326 C LEU A 21 0.348 2.275 -4.170 1.00 0.00 C ATOM 327 O LEU A 21 -0.369 1.555 -4.860 1.00 0.00 O ATOM 328 CB LEU A 21 1.704 1.369 -2.211 1.00 0.00 C ATOM 329 CG LEU A 21 0.850 0.128 -1.900 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.428 -1.140 -2.522 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.807 -0.091 -0.392 1.00 0.00 C ATOM 0 H LEU A 21 3.193 3.120 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 21 1.934 0.889 -4.303 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.727 1.183 -1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.331 2.209 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.141 0.312 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.791 -1.989 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.476 -1.025 -3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.431 -1.313 -2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.202 -0.970 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.819 -0.242 -0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.369 0.783 0.090 1.00 0.00 H new ATOM 343 N LYS A 22 0.026 3.542 -3.890 1.00 0.00 N ATOM 344 CA LYS A 22 -1.190 4.257 -4.348 1.00 0.00 C ATOM 345 C LYS A 22 -1.356 4.168 -5.870 1.00 0.00 C ATOM 346 O LYS A 22 -2.450 3.899 -6.364 1.00 0.00 O ATOM 347 CB LYS A 22 -1.074 5.713 -3.853 1.00 0.00 C ATOM 348 CG LYS A 22 -2.060 6.748 -4.417 1.00 0.00 C ATOM 349 CD LYS A 22 -3.507 6.543 -3.959 1.00 0.00 C ATOM 350 CE LYS A 22 -4.356 7.728 -4.436 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.739 7.664 -3.903 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.626 4.131 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.087 3.796 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.181 5.706 -2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.064 6.060 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.734 7.745 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.026 6.712 -5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.901 5.611 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.550 6.462 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.888 8.661 -4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.386 7.738 -5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.370 8.228 -4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.061 6.675 -3.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.756 8.044 -2.935 1.00 0.00 H new ATOM 365 N LEU A 23 -0.246 4.326 -6.591 1.00 0.00 N ATOM 366 CA LEU A 23 -0.149 4.247 -8.054 1.00 0.00 C ATOM 367 C LEU A 23 -0.209 2.798 -8.591 1.00 0.00 C ATOM 368 O LEU A 23 -0.666 2.583 -9.714 1.00 0.00 O ATOM 369 CB LEU A 23 1.141 5.014 -8.438 1.00 0.00 C ATOM 370 CG LEU A 23 1.469 5.290 -9.921 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.156 4.120 -10.628 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.258 5.748 -10.734 1.00 0.00 C ATOM 0 H LEU A 23 0.654 4.522 -6.153 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.014 4.708 -8.531 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.107 5.978 -7.930 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.982 4.462 -8.019 1.00 0.00 H new ATOM 0 HG LEU A 23 2.180 6.115 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.355 4.388 -11.666 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.096 3.892 -10.125 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.507 3.245 -10.597 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.559 5.924 -11.767 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.511 4.976 -10.707 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.138 6.670 -10.309 1.00 0.00 H new ATOM 384 N VAL A 24 0.169 1.790 -7.795 1.00 0.00 N ATOM 385 CA VAL A 24 0.244 0.373 -8.211 1.00 0.00 C ATOM 386 C VAL A 24 -1.119 -0.285 -8.022 1.00 0.00 C ATOM 387 O VAL A 24 -1.584 -1.058 -8.862 1.00 0.00 O ATOM 388 CB VAL A 24 1.331 -0.350 -7.380 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.299 -1.883 -7.467 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.727 0.104 -7.817 1.00 0.00 C ATOM 0 H VAL A 24 0.438 1.934 -6.822 1.00 0.00 H new ATOM 0 HA VAL A 24 0.515 0.306 -9.265 1.00 0.00 H new ATOM 0 HB VAL A 24 1.110 -0.075 -6.349 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.097 -2.299 -6.852 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.337 -2.248 -7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.440 -2.192 -8.503 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.480 -0.414 -7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.872 -0.130 -8.872 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.823 1.179 -7.668 1.00 0.00 H new ATOM 400 N CYS A 25 -1.765 0.059 -6.911 1.00 0.00 N ATOM 401 CA CYS A 25 -2.954 -0.574 -6.388 1.00 0.00 C ATOM 402 C CYS A 25 -4.256 0.199 -6.654 1.00 0.00 C ATOM 403 O CYS A 25 -5.332 -0.324 -6.355 1.00 0.00 O ATOM 404 CB CYS A 25 -2.644 -0.736 -4.903 1.00 0.00 C ATOM 405 SG CYS A 25 -1.470 -2.074 -4.599 1.00 0.00 S ATOM 0 H CYS A 25 -1.448 0.831 -6.325 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.157 -1.522 -6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.238 0.198 -4.513 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.568 -0.934 -4.359 1.00 0.00 H new ATOM 410 N LYS A 26 -4.169 1.421 -7.205 1.00 0.00 N ATOM 411 CA LYS A 26 -5.300 2.320 -7.526 1.00 0.00 C ATOM 412 C LYS A 26 -6.253 2.490 -6.339 1.00 0.00 C ATOM 413 O LYS A 26 -7.473 2.326 -6.431 1.00 0.00 O ATOM 414 CB LYS A 26 -5.957 1.910 -8.858 1.00 0.00 C ATOM 415 CG LYS A 26 -4.976 2.119 -10.023 1.00 0.00 C ATOM 416 CD LYS A 26 -4.892 3.588 -10.472 1.00 0.00 C ATOM 417 CE LYS A 26 -3.562 3.824 -11.192 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.496 5.184 -11.791 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.269 1.832 -7.452 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.924 3.329 -7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.263 0.865 -8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.859 2.499 -9.023 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.985 1.778 -9.724 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.284 1.502 -10.867 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.724 3.825 -11.135 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.973 4.249 -9.609 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.739 3.696 -10.489 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.433 3.075 -11.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.581 5.308 -12.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.266 5.297 -12.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.594 5.898 -11.042 1.00 0.00 H new ATOM 432 N CYS A 27 -5.614 2.774 -5.207 1.00 0.00 N ATOM 433 CA CYS A 27 -6.221 2.925 -3.882 1.00 0.00 C ATOM 434 C CYS A 27 -7.193 4.124 -3.803 1.00 0.00 C ATOM 435 O CYS A 27 -8.261 3.989 -3.163 1.00 0.00 O ATOM 436 CB CYS A 27 -5.094 3.025 -2.845 1.00 0.00 C ATOM 437 SG CYS A 27 -4.161 1.497 -2.574 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.870 5.201 -4.357 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.604 2.913 -5.186 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.837 2.051 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.400 3.805 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.523 3.344 -1.895 1.00 0.00 H new TER 443 CYS A 27