USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 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+ -113:sc= 0.0683 (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+ 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+ -179:sc= 1.29 (180deg=1.29) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.193 -8.735 3.491 1.00 0.00 N ATOM 2 CA GLY A 1 8.998 -7.870 3.367 1.00 0.00 C ATOM 3 C GLY A 1 7.924 -8.502 2.490 1.00 0.00 C ATOM 4 O GLY A 1 8.185 -9.467 1.768 1.00 0.00 O ATOM 0 H1 GLY A 1 10.278 -9.071 4.472 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.099 -9.551 2.853 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.043 -8.192 3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.588 -7.674 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.289 -6.907 2.947 1.00 0.00 H new ATOM 10 N LEU A 2 6.701 -7.962 2.541 1.00 0.00 N ATOM 11 CA LEU A 2 5.561 -8.428 1.733 1.00 0.00 C ATOM 12 C LEU A 2 5.701 -8.000 0.251 1.00 0.00 C ATOM 13 O LEU A 2 6.117 -6.864 -0.004 1.00 0.00 O ATOM 14 CB LEU A 2 4.245 -7.882 2.324 1.00 0.00 C ATOM 15 CG LEU A 2 3.916 -8.332 3.761 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.650 -7.625 4.248 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.697 -9.842 3.864 1.00 0.00 C ATOM 0 H LEU A 2 6.469 -7.179 3.152 1.00 0.00 H new ATOM 0 HA LEU A 2 5.548 -9.518 1.762 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.285 -6.793 2.305 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.424 -8.183 1.673 1.00 0.00 H new ATOM 0 HG LEU A 2 4.774 -8.068 4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.422 -7.947 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.808 -6.547 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.817 -7.877 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.468 -10.107 4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.866 -10.134 3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.600 -10.363 3.547 1.00 0.00 H new ATOM 29 N PRO A 3 5.314 -8.843 -0.731 1.00 0.00 N ATOM 30 CA PRO A 3 5.207 -8.437 -2.137 1.00 0.00 C ATOM 31 C PRO A 3 4.169 -7.323 -2.331 1.00 0.00 C ATOM 32 O PRO A 3 3.183 -7.266 -1.595 1.00 0.00 O ATOM 33 CB PRO A 3 4.812 -9.699 -2.916 1.00 0.00 C ATOM 34 CG PRO A 3 5.206 -10.847 -1.989 1.00 0.00 C ATOM 35 CD PRO A 3 4.998 -10.256 -0.597 1.00 0.00 C ATOM 0 HA PRO A 3 6.152 -8.027 -2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.745 -9.713 -3.137 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.336 -9.759 -3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.583 -11.727 -2.150 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.240 -11.155 -2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.972 -10.400 -0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.646 -10.737 0.136 1.00 0.00 H new ATOM 43 N ARG A 4 4.337 -6.466 -3.348 1.00 0.00 N ATOM 44 CA ARG A 4 3.491 -5.270 -3.579 1.00 0.00 C ATOM 45 C ARG A 4 1.992 -5.583 -3.681 1.00 0.00 C ATOM 46 O ARG A 4 1.181 -4.825 -3.151 1.00 0.00 O ATOM 47 CB ARG A 4 3.973 -4.525 -4.842 1.00 0.00 C ATOM 48 CG ARG A 4 5.347 -3.848 -4.685 1.00 0.00 C ATOM 49 CD ARG A 4 5.287 -2.588 -3.806 1.00 0.00 C ATOM 50 NE ARG A 4 6.629 -2.016 -3.566 1.00 0.00 N ATOM 51 CZ ARG A 4 7.351 -1.260 -4.375 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.955 -0.936 -5.574 1.00 0.00 N ATOM 53 NH2 ARG A 4 8.508 -0.809 -3.988 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.072 -6.579 -4.046 1.00 0.00 H new ATOM 0 HA ARG A 4 3.604 -4.634 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.020 -5.231 -5.672 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.235 -3.768 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.050 -4.558 -4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.732 -3.582 -5.670 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.655 -1.841 -4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.822 -2.834 -2.851 1.00 0.00 H new ATOM 0 HE ARG A 4 7.051 -2.232 -2.663 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.055 -1.269 -5.921 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.545 -0.350 -6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.860 -1.039 -3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.063 -0.226 -4.614 1.00 0.00 H new ATOM 67 N LYS A 5 1.622 -6.719 -4.283 1.00 0.00 N ATOM 68 CA LYS A 5 0.230 -7.204 -4.390 1.00 0.00 C ATOM 69 C LYS A 5 -0.400 -7.474 -3.016 1.00 0.00 C ATOM 70 O LYS A 5 -1.479 -6.965 -2.716 1.00 0.00 O ATOM 71 CB LYS A 5 0.222 -8.456 -5.286 1.00 0.00 C ATOM 72 CG LYS A 5 -1.192 -9.023 -5.498 1.00 0.00 C ATOM 73 CD LYS A 5 -1.206 -10.215 -6.466 1.00 0.00 C ATOM 74 CE LYS A 5 -0.505 -11.455 -5.894 1.00 0.00 C ATOM 75 NZ LYS A 5 -0.582 -12.605 -6.833 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.295 -7.347 -4.722 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.388 -6.428 -4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.659 -8.209 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.854 -9.223 -4.838 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.604 -9.334 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.841 -8.237 -5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.238 -10.467 -6.710 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.720 -9.926 -7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.540 -11.221 -5.688 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.964 -11.728 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.099 -13.426 -6.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.579 -12.843 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.122 -12.352 -7.731 1.00 0.00 H new ATOM 89 N ILE A 6 0.298 -8.232 -2.168 1.00 0.00 N ATOM 90 CA ILE A 6 -0.137 -8.569 -0.801 1.00 0.00 C ATOM 91 C ILE A 6 -0.106 -7.316 0.088 1.00 0.00 C ATOM 92 O ILE A 6 -1.071 -7.030 0.795 1.00 0.00 O ATOM 93 CB ILE A 6 0.721 -9.722 -0.219 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.419 -11.108 -0.843 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.488 -9.869 1.296 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.788 -11.280 -2.321 1.00 0.00 C ATOM 0 H ILE A 6 1.201 -8.640 -2.412 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.167 -8.925 -0.832 1.00 0.00 H new ATOM 0 HB ILE A 6 1.748 -9.441 -0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.950 -11.866 -0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.646 -11.310 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.101 -10.684 1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.762 -8.941 1.798 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.564 -10.086 1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.531 -12.288 -2.645 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.238 -10.555 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.858 -11.120 -2.450 1.00 0.00 H new ATOM 108 N LEU A 7 0.965 -6.520 0.006 1.00 0.00 N ATOM 109 CA LEU A 7 1.126 -5.270 0.754 1.00 0.00 C ATOM 110 C LEU A 7 0.017 -4.257 0.428 1.00 0.00 C ATOM 111 O LEU A 7 -0.427 -3.532 1.313 1.00 0.00 O ATOM 112 CB LEU A 7 2.527 -4.708 0.447 1.00 0.00 C ATOM 113 CG LEU A 7 2.914 -3.435 1.223 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.873 -3.624 2.741 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.337 -3.027 0.837 1.00 0.00 C ATOM 0 H LEU A 7 1.761 -6.732 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 7 1.036 -5.468 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.265 -5.481 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.588 -4.495 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 7 2.184 -2.670 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.155 -2.692 3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.864 -3.903 3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.570 -4.411 3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.618 -2.126 1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.027 -3.833 1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.381 -2.831 -0.234 1.00 0.00 H new ATOM 127 N CYS A 8 -0.495 -4.251 -0.805 1.00 0.00 N ATOM 128 CA CYS A 8 -1.628 -3.412 -1.200 1.00 0.00 C ATOM 129 C CYS A 8 -2.949 -3.814 -0.521 1.00 0.00 C ATOM 130 O CYS A 8 -3.777 -2.948 -0.235 1.00 0.00 O ATOM 131 CB CYS A 8 -1.763 -3.433 -2.724 1.00 0.00 C ATOM 132 SG CYS A 8 -3.010 -2.274 -3.337 1.00 0.00 S ATOM 0 H CYS A 8 -0.133 -4.832 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.421 -2.398 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.799 -3.192 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.022 -4.441 -3.047 1.00 0.00 H new ATOM 137 N ALA A 9 -3.148 -5.096 -0.196 1.00 0.00 N ATOM 138 CA ALA A 9 -4.338 -5.531 0.541 1.00 0.00 C ATOM 139 C ALA A 9 -4.318 -4.967 1.972 1.00 0.00 C ATOM 140 O ALA A 9 -5.325 -4.444 2.450 1.00 0.00 O ATOM 141 CB ALA A 9 -4.427 -7.062 0.512 1.00 0.00 C ATOM 0 H ALA A 9 -2.501 -5.849 -0.431 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.236 -5.139 0.063 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.312 -7.385 1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.495 -7.403 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.537 -7.487 0.976 1.00 0.00 H new ATOM 147 N ILE A 10 -3.143 -4.967 2.612 1.00 0.00 N ATOM 148 CA ILE A 10 -2.907 -4.301 3.902 1.00 0.00 C ATOM 149 C ILE A 10 -3.115 -2.787 3.766 1.00 0.00 C ATOM 150 O ILE A 10 -3.868 -2.195 4.538 1.00 0.00 O ATOM 151 CB ILE A 10 -1.485 -4.617 4.427 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.135 -6.123 4.398 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.291 -4.027 5.836 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.018 -7.028 5.269 1.00 0.00 C ATOM 0 H ILE A 10 -2.316 -5.436 2.244 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.627 -4.682 4.626 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.787 -4.140 3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.195 -6.471 3.367 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.099 -6.243 4.715 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.287 -4.257 6.192 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.424 -2.946 5.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.025 -4.460 6.516 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.685 -8.062 5.174 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.942 -6.717 6.311 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.055 -6.949 4.942 1.00 0.00 H new ATOM 166 N ALA A 11 -2.507 -2.165 2.750 1.00 0.00 N ATOM 167 CA ALA A 11 -2.558 -0.722 2.517 1.00 0.00 C ATOM 168 C ALA A 11 -3.995 -0.195 2.359 1.00 0.00 C ATOM 169 O ALA A 11 -4.320 0.870 2.885 1.00 0.00 O ATOM 170 CB ALA A 11 -1.712 -0.405 1.274 1.00 0.00 C ATOM 0 H ALA A 11 -1.954 -2.664 2.053 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.153 -0.213 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.736 0.668 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.683 -0.720 1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.117 -0.937 0.413 1.00 0.00 H new ATOM 176 N LYS A 12 -4.872 -0.944 1.680 1.00 0.00 N ATOM 177 CA LYS A 12 -6.279 -0.568 1.461 1.00 0.00 C ATOM 178 C LYS A 12 -7.189 -0.904 2.649 1.00 0.00 C ATOM 179 O LYS A 12 -8.119 -0.144 2.923 1.00 0.00 O ATOM 180 CB LYS A 12 -6.772 -1.194 0.146 1.00 0.00 C ATOM 181 CG LYS A 12 -6.022 -0.589 -1.057 1.00 0.00 C ATOM 182 CD LYS A 12 -6.479 -1.127 -2.419 1.00 0.00 C ATOM 183 CE LYS A 12 -6.394 -2.656 -2.521 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.706 -3.123 -3.899 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.624 -1.840 1.261 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.330 0.518 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.620 -2.273 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.843 -1.026 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.152 0.493 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.956 -0.784 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.507 -0.813 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.866 -0.682 -3.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.394 -2.987 -2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.090 -3.109 -1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.641 -4.160 -3.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.669 -2.827 -4.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.026 -2.708 -4.568 1.00 0.00 H new ATOM 198 N LYS A 13 -6.897 -1.968 3.411 1.00 0.00 N ATOM 199 CA LYS A 13 -7.613 -2.314 4.661 1.00 0.00 C ATOM 200 C LYS A 13 -7.309 -1.346 5.813 1.00 0.00 C ATOM 201 O LYS A 13 -8.212 -1.014 6.582 1.00 0.00 O ATOM 202 CB LYS A 13 -7.297 -3.765 5.065 1.00 0.00 C ATOM 203 CG LYS A 13 -8.039 -4.775 4.176 1.00 0.00 C ATOM 204 CD LYS A 13 -7.628 -6.215 4.513 1.00 0.00 C ATOM 205 CE LYS A 13 -8.383 -7.199 3.613 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.045 -8.611 3.939 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.150 -2.623 3.180 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.680 -2.219 4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.223 -3.937 4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.577 -3.922 6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.115 -4.660 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.824 -4.568 3.128 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.553 -6.336 4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.843 -6.428 5.560 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.456 -7.046 3.726 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.140 -6.998 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.574 -9.249 3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.025 -8.763 3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.300 -8.810 4.928 1.00 0.00 H new ATOM 220 N LYS A 14 -6.063 -0.862 5.916 1.00 0.00 N ATOM 221 CA LYS A 14 -5.617 0.129 6.922 1.00 0.00 C ATOM 222 C LYS A 14 -5.840 1.590 6.491 1.00 0.00 C ATOM 223 O LYS A 14 -5.701 2.493 7.317 1.00 0.00 O ATOM 224 CB LYS A 14 -4.138 -0.130 7.291 1.00 0.00 C ATOM 225 CG LYS A 14 -3.922 -1.214 8.366 1.00 0.00 C ATOM 226 CD LYS A 14 -4.433 -2.618 7.998 1.00 0.00 C ATOM 227 CE LYS A 14 -3.994 -3.686 9.012 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.642 -3.514 10.342 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.313 -1.153 5.288 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.242 -0.009 7.804 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.598 -0.419 6.389 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.696 0.803 7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.856 -1.279 8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.416 -0.895 9.284 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.521 -2.602 7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.065 -2.888 7.008 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.234 -4.674 8.620 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.911 -3.645 9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.312 -4.259 10.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.393 -2.583 10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.675 -3.580 10.236 1.00 0.00 H new ATOM 242 N GLY A 15 -6.168 1.841 5.220 1.00 0.00 N ATOM 243 CA GLY A 15 -6.305 3.192 4.650 1.00 0.00 C ATOM 244 C GLY A 15 -4.969 3.936 4.490 1.00 0.00 C ATOM 245 O GLY A 15 -4.939 5.169 4.490 1.00 0.00 O ATOM 0 H GLY A 15 -6.350 1.100 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.788 3.118 3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.964 3.781 5.288 1.00 0.00 H new ATOM 249 N LYS A 16 -3.860 3.189 4.390 1.00 0.00 N ATOM 250 CA LYS A 16 -2.468 3.676 4.364 1.00 0.00 C ATOM 251 C LYS A 16 -1.871 3.767 2.945 1.00 0.00 C ATOM 252 O LYS A 16 -0.733 4.203 2.787 1.00 0.00 O ATOM 253 CB LYS A 16 -1.652 2.786 5.328 1.00 0.00 C ATOM 254 CG LYS A 16 -0.308 3.399 5.760 1.00 0.00 C ATOM 255 CD LYS A 16 0.355 2.644 6.923 1.00 0.00 C ATOM 256 CE LYS A 16 0.748 1.209 6.542 1.00 0.00 C ATOM 257 NZ LYS A 16 1.471 0.532 7.652 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.910 2.173 4.321 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.433 4.711 4.704 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.251 2.586 6.217 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.464 1.826 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.371 3.408 4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.467 4.437 6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.243 3.187 7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.328 2.617 7.772 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.147 0.640 6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.378 1.226 5.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.723 -0.435 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.337 1.063 7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.860 0.495 8.493 1.00 0.00 H new ATOM 271 N CYS A 17 -2.611 3.373 1.902 1.00 0.00 N ATOM 272 CA CYS A 17 -2.124 3.385 0.522 1.00 0.00 C ATOM 273 C CYS A 17 -1.956 4.821 -0.010 1.00 0.00 C ATOM 274 O CYS A 17 -2.936 5.533 -0.242 1.00 0.00 O ATOM 275 CB CYS A 17 -3.066 2.569 -0.364 1.00 0.00 C ATOM 276 SG CYS A 17 -2.340 2.201 -1.975 1.00 0.00 S ATOM 0 H CYS A 17 -3.569 3.036 1.995 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.136 2.926 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.319 1.636 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.997 3.118 -0.504 1.00 0.00 H new ATOM 281 N LYS A 18 -0.699 5.235 -0.199 1.00 0.00 N ATOM 282 CA LYS A 18 -0.271 6.588 -0.606 1.00 0.00 C ATOM 283 C LYS A 18 0.945 6.516 -1.536 1.00 0.00 C ATOM 284 O LYS A 18 1.598 5.474 -1.622 1.00 0.00 O ATOM 285 CB LYS A 18 0.075 7.422 0.651 1.00 0.00 C ATOM 286 CG LYS A 18 -1.091 7.716 1.615 1.00 0.00 C ATOM 287 CD LYS A 18 -2.196 8.630 1.057 1.00 0.00 C ATOM 288 CE LYS A 18 -1.689 10.060 0.811 1.00 0.00 C ATOM 289 NZ LYS A 18 -2.793 10.970 0.405 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.093 4.606 -0.067 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.088 7.065 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.854 6.899 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.498 8.372 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.542 6.769 1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.687 8.173 2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.574 8.214 0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.032 8.657 1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.218 10.440 1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.924 10.047 0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.415 11.926 0.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.226 10.620 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.511 11.001 1.157 1.00 0.00 H new ATOM 303 N GLY A 19 1.242 7.624 -2.220 1.00 0.00 N ATOM 304 CA GLY A 19 2.468 7.832 -3.006 1.00 0.00 C ATOM 305 C GLY A 19 2.806 6.659 -3.941 1.00 0.00 C ATOM 306 O GLY A 19 2.027 6.385 -4.860 1.00 0.00 O ATOM 0 H GLY A 19 0.617 8.430 -2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.359 8.739 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.303 7.995 -2.325 1.00 0.00 H new ATOM 310 N PRO A 20 3.927 5.941 -3.721 1.00 0.00 N ATOM 311 CA PRO A 20 4.326 4.825 -4.574 1.00 0.00 C ATOM 312 C PRO A 20 3.312 3.674 -4.554 1.00 0.00 C ATOM 313 O PRO A 20 2.953 3.182 -5.616 1.00 0.00 O ATOM 314 CB PRO A 20 5.709 4.394 -4.072 1.00 0.00 C ATOM 315 CG PRO A 20 5.713 4.821 -2.605 1.00 0.00 C ATOM 316 CD PRO A 20 4.872 6.097 -2.621 1.00 0.00 C ATOM 0 HA PRO A 20 4.362 5.127 -5.621 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.855 3.319 -4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.508 4.880 -4.632 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.277 4.058 -1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.723 5.007 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.350 6.232 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.499 6.976 -2.767 1.00 0.00 H new ATOM 324 N LEU A 21 2.775 3.268 -3.396 1.00 0.00 N ATOM 325 CA LEU A 21 1.840 2.130 -3.313 1.00 0.00 C ATOM 326 C LEU A 21 0.530 2.423 -4.074 1.00 0.00 C ATOM 327 O LEU A 21 0.014 1.577 -4.807 1.00 0.00 O ATOM 328 CB LEU A 21 1.579 1.796 -1.825 1.00 0.00 C ATOM 329 CG LEU A 21 1.457 0.298 -1.473 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.496 -0.491 -2.359 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.818 -0.396 -1.533 1.00 0.00 C ATOM 0 H LEU A 21 2.971 3.711 -2.498 1.00 0.00 H new ATOM 0 HA LEU A 21 2.288 1.260 -3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.388 2.222 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.660 2.296 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 21 1.051 0.298 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.476 -1.532 -2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.505 -0.067 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.830 -0.438 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.701 -1.450 -1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.227 -0.308 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.498 0.074 -0.822 1.00 0.00 H new ATOM 343 N LYS A 22 0.051 3.669 -3.965 1.00 0.00 N ATOM 344 CA LYS A 22 -1.122 4.198 -4.683 1.00 0.00 C ATOM 345 C LYS A 22 -0.895 4.160 -6.196 1.00 0.00 C ATOM 346 O LYS A 22 -1.735 3.648 -6.927 1.00 0.00 O ATOM 347 CB LYS A 22 -1.419 5.615 -4.160 1.00 0.00 C ATOM 348 CG LYS A 22 -2.604 6.307 -4.852 1.00 0.00 C ATOM 349 CD LYS A 22 -2.804 7.721 -4.282 1.00 0.00 C ATOM 350 CE LYS A 22 -3.913 8.498 -5.007 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.275 8.061 -4.603 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.483 4.363 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.996 3.574 -4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.619 5.561 -3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.529 6.231 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.425 6.362 -5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.511 5.719 -4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.048 7.650 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.868 8.275 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.801 9.562 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.798 8.369 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.986 8.604 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.390 7.048 -4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.404 8.224 -3.584 1.00 0.00 H new ATOM 365 N LEU A 23 0.260 4.630 -6.658 1.00 0.00 N ATOM 366 CA LEU A 23 0.665 4.604 -8.072 1.00 0.00 C ATOM 367 C LEU A 23 0.853 3.172 -8.626 1.00 0.00 C ATOM 368 O LEU A 23 0.473 2.895 -9.764 1.00 0.00 O ATOM 369 CB LEU A 23 1.949 5.448 -8.205 1.00 0.00 C ATOM 370 CG LEU A 23 2.503 5.586 -9.636 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.523 6.287 -10.581 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.797 6.401 -9.604 1.00 0.00 C ATOM 0 H LEU A 23 0.962 5.051 -6.050 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.134 5.029 -8.680 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.750 6.445 -7.813 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.721 5.006 -7.576 1.00 0.00 H new ATOM 0 HG LEU A 23 2.675 4.576 -10.009 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.964 6.358 -11.575 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.597 5.715 -10.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.310 7.288 -10.207 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.190 6.499 -10.616 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.593 7.391 -9.196 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.531 5.894 -8.977 1.00 0.00 H new ATOM 384 N VAL A 24 1.408 2.257 -7.825 1.00 0.00 N ATOM 385 CA VAL A 24 1.729 0.863 -8.205 1.00 0.00 C ATOM 386 C VAL A 24 0.479 -0.010 -8.346 1.00 0.00 C ATOM 387 O VAL A 24 0.378 -0.797 -9.290 1.00 0.00 O ATOM 388 CB VAL A 24 2.691 0.255 -7.158 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.884 -1.265 -7.260 1.00 0.00 C ATOM 390 CG2 VAL A 24 4.081 0.888 -7.277 1.00 0.00 C ATOM 0 H VAL A 24 1.658 2.466 -6.859 1.00 0.00 H new ATOM 0 HA VAL A 24 2.207 0.888 -9.184 1.00 0.00 H new ATOM 0 HB VAL A 24 2.213 0.469 -6.202 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.575 -1.597 -6.485 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.924 -1.763 -7.128 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.291 -1.515 -8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.746 0.449 -6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.481 0.704 -8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.007 1.962 -7.108 1.00 0.00 H new ATOM 400 N CYS A 25 -0.467 0.114 -7.413 1.00 0.00 N ATOM 401 CA CYS A 25 -1.600 -0.802 -7.264 1.00 0.00 C ATOM 402 C CYS A 25 -2.930 -0.206 -7.764 1.00 0.00 C ATOM 403 O CYS A 25 -3.855 -0.957 -8.074 1.00 0.00 O ATOM 404 CB CYS A 25 -1.676 -1.167 -5.777 1.00 0.00 C ATOM 405 SG CYS A 25 -2.897 -2.434 -5.354 1.00 0.00 S ATOM 0 H CYS A 25 -0.467 0.868 -6.727 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.441 -1.684 -7.884 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.693 -1.510 -5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.902 -0.264 -5.209 1.00 0.00 H new ATOM 410 N LYS A 26 -3.001 1.133 -7.849 1.00 0.00 N ATOM 411 CA LYS A 26 -4.198 1.992 -7.810 1.00 0.00 C ATOM 412 C LYS A 26 -4.960 1.872 -6.476 1.00 0.00 C ATOM 413 O LYS A 26 -5.437 0.800 -6.095 1.00 0.00 O ATOM 414 CB LYS A 26 -5.020 1.927 -9.117 1.00 0.00 C ATOM 415 CG LYS A 26 -6.223 0.975 -9.108 1.00 0.00 C ATOM 416 CD LYS A 26 -7.518 1.665 -8.648 1.00 0.00 C ATOM 417 CE LYS A 26 -8.612 0.617 -8.423 1.00 0.00 C ATOM 418 NZ LYS A 26 -9.904 1.244 -8.039 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.153 1.689 -7.956 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.880 3.035 -7.800 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.378 2.930 -9.348 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.354 1.631 -9.928 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.368 0.569 -10.109 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.011 0.133 -8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.338 2.220 -7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.842 2.387 -9.397 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.748 0.032 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.297 -0.076 -7.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.620 0.504 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.780 1.782 -7.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.217 1.886 -8.795 1.00 0.00 H new ATOM 432 N CYS A 27 -5.066 2.997 -5.768 1.00 0.00 N ATOM 433 CA CYS A 27 -5.816 3.153 -4.513 1.00 0.00 C ATOM 434 C CYS A 27 -6.679 4.430 -4.529 1.00 0.00 C ATOM 435 O CYS A 27 -6.167 5.489 -4.960 1.00 0.00 O ATOM 436 CB CYS A 27 -4.843 3.131 -3.322 1.00 0.00 C ATOM 437 SG CYS A 27 -3.913 1.592 -3.097 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.859 4.364 -4.117 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.614 3.863 -6.062 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.505 2.315 -4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.133 3.949 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.408 3.329 -2.411 1.00 0.00 H new TER 443 CYS A 27