USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Set 1.1: A 1 ALA N :NH3+ 156:sc= -1.88 (180deg=-2.8) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -4.14! C(o=-4.1!,f=-6.2!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -9.29! C(o=-9.3!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.947 4.723 3.921 1.00 0.00 N ATOM 2 CA ALA A 1 -1.798 3.395 4.572 1.00 0.00 C ATOM 3 C ALA A 1 -2.415 2.293 3.717 1.00 0.00 C ATOM 4 O ALA A 1 -2.751 2.513 2.553 1.00 0.00 O ATOM 5 CB ALA A 1 -2.434 3.412 5.953 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.908 5.470 4.643 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.176 4.863 3.237 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.861 4.767 3.427 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.733 3.185 4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.318 2.434 6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.946 4.167 6.569 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.494 3.647 5.862 1.00 0.00 H new ATOM 13 N VAL A 2 -2.564 1.109 4.301 1.00 0.00 N ATOM 14 CA VAL A 2 -3.143 -0.025 3.592 1.00 0.00 C ATOM 15 C VAL A 2 -4.665 0.077 3.554 1.00 0.00 C ATOM 16 O VAL A 2 -5.299 -0.324 2.578 1.00 0.00 O ATOM 17 CB VAL A 2 -2.738 -1.363 4.242 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.241 -1.439 5.676 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.257 -2.536 3.423 1.00 0.00 C ATOM 0 H VAL A 2 -2.292 0.910 5.264 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.754 0.001 2.574 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.650 -1.418 4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.944 -2.391 6.116 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.812 -0.622 6.256 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.328 -1.358 5.685 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.961 -3.471 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.344 -2.487 3.366 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.838 -2.491 2.418 1.00 0.00 H new ATOM 29 N TYR A 3 -5.243 0.619 4.621 1.00 0.00 N ATOM 30 CA TYR A 3 -6.688 0.779 4.708 1.00 0.00 C ATOM 31 C TYR A 3 -7.176 1.819 3.704 1.00 0.00 C ATOM 32 O TYR A 3 -8.291 1.727 3.191 1.00 0.00 O ATOM 33 CB TYR A 3 -7.094 1.188 6.124 1.00 0.00 C ATOM 34 CG TYR A 3 -7.302 0.017 7.058 1.00 0.00 C ATOM 35 CD1 TYR A 3 -8.136 -1.037 6.706 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.663 -0.036 8.290 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.327 -2.110 7.557 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.849 -1.105 9.146 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.682 -2.139 8.775 1.00 0.00 C ATOM 40 OH TYR A 3 -7.871 -3.205 9.624 1.00 0.00 O ATOM 0 H TYR A 3 -4.732 0.955 5.437 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.152 -0.178 4.470 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.326 1.840 6.539 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.014 1.770 6.075 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.643 -1.018 5.753 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.010 0.772 8.584 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.979 -2.922 7.269 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.344 -1.130 10.101 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.344 -3.071 10.439 1.00 0.00 H new ATOM 50 N TYR A 4 -6.331 2.808 3.429 1.00 0.00 N ATOM 51 CA TYR A 4 -6.673 3.866 2.486 1.00 0.00 C ATOM 52 C TYR A 4 -6.029 3.614 1.124 1.00 0.00 C ATOM 53 O TYR A 4 -5.847 4.540 0.335 1.00 0.00 O ATOM 54 CB TYR A 4 -6.229 5.225 3.030 1.00 0.00 C ATOM 55 CG TYR A 4 -7.202 5.829 4.017 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.517 6.092 3.654 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.804 6.138 5.312 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.408 6.645 4.553 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.691 6.690 6.218 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.991 6.941 5.833 1.00 0.00 C ATOM 61 OH TYR A 4 -9.876 7.492 6.732 1.00 0.00 O ATOM 0 H TYR A 4 -5.405 2.898 3.846 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.756 3.869 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.257 5.114 3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.095 5.914 2.196 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.848 5.860 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.786 5.944 5.616 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.427 6.845 4.254 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.367 6.923 7.222 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.423 7.638 7.589 1.00 0.00 H new ATOM 71 N CYS A 5 -5.687 2.357 0.855 1.00 0.00 N ATOM 72 CA CYS A 5 -5.067 1.988 -0.412 1.00 0.00 C ATOM 73 C CYS A 5 -6.131 1.732 -1.476 1.00 0.00 C ATOM 74 O CYS A 5 -6.866 0.747 -1.409 1.00 0.00 O ATOM 75 CB CYS A 5 -4.188 0.745 -0.228 1.00 0.00 C ATOM 76 SG CYS A 5 -3.567 0.022 -1.784 1.00 0.00 S ATOM 0 H CYS A 5 -5.829 1.578 1.498 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.440 2.815 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.337 1.007 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.760 -0.013 0.308 1.00 0.00 H new ATOM 81 N ILE A 6 -6.208 2.627 -2.456 1.00 0.00 N ATOM 82 CA ILE A 6 -7.181 2.499 -3.534 1.00 0.00 C ATOM 83 C ILE A 6 -6.562 1.833 -4.759 1.00 0.00 C ATOM 84 O ILE A 6 -6.898 2.167 -5.896 1.00 0.00 O ATOM 85 CB ILE A 6 -7.755 3.871 -3.940 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.637 4.796 -4.431 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.498 4.501 -2.772 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.664 5.037 -5.925 1.00 0.00 C ATOM 0 H ILE A 6 -5.608 3.449 -2.525 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.990 1.874 -3.157 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.461 3.724 -4.757 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.716 5.753 -3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.674 4.365 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.897 5.469 -3.074 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.317 3.849 -2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.813 4.637 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.845 5.700 -6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.555 4.087 -6.449 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.612 5.497 -6.202 1.00 0.00 H new ATOM 100 N LEU A 7 -5.657 0.892 -4.519 1.00 0.00 N ATOM 101 CA LEU A 7 -4.989 0.178 -5.600 1.00 0.00 C ATOM 102 C LEU A 7 -4.969 -1.323 -5.327 1.00 0.00 C ATOM 103 O LEU A 7 -3.977 -1.859 -4.832 1.00 0.00 O ATOM 104 CB LEU A 7 -3.559 0.695 -5.772 1.00 0.00 C ATOM 105 CG LEU A 7 -2.922 0.409 -7.134 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.561 1.081 -7.237 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.795 -1.090 -7.359 1.00 0.00 C ATOM 0 H LEU A 7 -5.368 0.605 -3.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.546 0.356 -6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.557 1.772 -5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.934 0.252 -4.996 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.568 0.820 -7.910 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.122 0.867 -8.212 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.677 2.158 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.907 0.700 -6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.340 -1.275 -8.332 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.170 -1.523 -6.578 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.784 -1.548 -7.328 1.00 0.00 H new ATOM 119 N PRO A 8 -6.070 -2.027 -5.642 1.00 0.00 N ATOM 120 CA PRO A 8 -6.180 -3.475 -5.425 1.00 0.00 C ATOM 121 C PRO A 8 -5.264 -4.273 -6.353 1.00 0.00 C ATOM 122 O PRO A 8 -5.722 -5.135 -7.104 1.00 0.00 O ATOM 123 CB PRO A 8 -7.655 -3.785 -5.733 1.00 0.00 C ATOM 124 CG PRO A 8 -8.340 -2.459 -5.790 1.00 0.00 C ATOM 125 CD PRO A 8 -7.298 -1.473 -6.226 1.00 0.00 C ATOM 0 HA PRO A 8 -5.879 -3.753 -4.415 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.754 -4.319 -6.678 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.092 -4.419 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.174 -2.481 -6.491 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.749 -2.189 -4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.235 -1.403 -7.312 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.508 -0.470 -5.854 1.00 0.00 H new ATOM 133 N LYS A 9 -3.967 -3.982 -6.294 1.00 0.00 N ATOM 134 CA LYS A 9 -2.982 -4.671 -7.126 1.00 0.00 C ATOM 135 C LYS A 9 -1.607 -4.024 -6.981 1.00 0.00 C ATOM 136 O LYS A 9 -0.865 -3.892 -7.955 1.00 0.00 O ATOM 137 CB LYS A 9 -3.415 -4.656 -8.597 1.00 0.00 C ATOM 138 CG LYS A 9 -3.457 -6.039 -9.230 1.00 0.00 C ATOM 139 CD LYS A 9 -4.844 -6.372 -9.757 1.00 0.00 C ATOM 140 CE LYS A 9 -5.205 -7.825 -9.495 1.00 0.00 C ATOM 141 NZ LYS A 9 -4.378 -8.759 -10.309 1.00 0.00 N ATOM 0 H LYS A 9 -3.572 -3.272 -5.677 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.919 -5.706 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.402 -4.200 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.729 -4.026 -9.163 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.736 -6.088 -10.046 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.158 -6.786 -8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.580 -5.722 -9.284 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.885 -6.173 -10.828 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.069 -8.048 -8.437 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.260 -7.983 -9.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.655 -9.740 -10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.527 -8.564 -11.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.373 -8.626 -10.076 1.00 0.00 H new ATOM 155 N CYS A 10 -1.272 -3.621 -5.759 1.00 0.00 N ATOM 156 CA CYS A 10 0.013 -2.988 -5.490 1.00 0.00 C ATOM 157 C CYS A 10 0.923 -3.919 -4.692 1.00 0.00 C ATOM 158 O CYS A 10 2.125 -3.998 -4.947 1.00 0.00 O ATOM 159 CB CYS A 10 -0.192 -1.672 -4.731 1.00 0.00 C ATOM 160 SG CYS A 10 -0.717 -1.876 -2.997 1.00 0.00 S ATOM 0 H CYS A 10 -1.872 -3.722 -4.941 1.00 0.00 H new ATOM 0 HA CYS A 10 0.494 -2.775 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.739 -1.106 -4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.939 -1.076 -5.256 1.00 0.00 H new ATOM 165 N ALA A 11 0.340 -4.621 -3.726 1.00 0.00 N ATOM 166 CA ALA A 11 1.094 -5.547 -2.891 1.00 0.00 C ATOM 167 C ALA A 11 0.317 -6.841 -2.668 1.00 0.00 C ATOM 168 O ALA A 11 -0.756 -7.037 -3.240 1.00 0.00 O ATOM 169 CB ALA A 11 1.435 -4.897 -1.558 1.00 0.00 C ATOM 0 H ALA A 11 -0.654 -4.566 -3.502 1.00 0.00 H new ATOM 0 HA ALA A 11 2.020 -5.795 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.998 -5.600 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.036 -4.004 -1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.515 -4.621 -1.042 1.00 0.00 H new ATOM 175 N ALA A 12 0.865 -7.721 -1.837 1.00 0.00 N ATOM 176 CA ALA A 12 0.220 -8.995 -1.542 1.00 0.00 C ATOM 177 C ALA A 12 0.704 -9.562 -0.212 1.00 0.00 C ATOM 178 O ALA A 12 0.859 -10.774 -0.062 1.00 0.00 O ATOM 179 CB ALA A 12 0.476 -9.987 -2.665 1.00 0.00 C ATOM 0 H ALA A 12 1.753 -7.576 -1.356 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.853 -8.821 -1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.011 -10.934 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.074 -9.592 -3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.549 -10.147 -2.771 1.00 0.00 H new ATOM 185 N ALA A 13 0.943 -8.679 0.753 1.00 0.00 N ATOM 186 CA ALA A 13 1.410 -9.096 2.070 1.00 0.00 C ATOM 187 C ALA A 13 0.635 -8.398 3.187 1.00 0.00 C ATOM 188 O ALA A 13 1.010 -8.482 4.358 1.00 0.00 O ATOM 189 CB ALA A 13 2.900 -8.821 2.210 1.00 0.00 C ATOM 0 H ALA A 13 0.821 -7.672 0.648 1.00 0.00 H new ATOM 0 HA ALA A 13 1.234 -10.168 2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.237 -9.137 3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.446 -9.375 1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.086 -7.754 2.087 1.00 0.00 H new ATOM 195 N ALA A 14 -0.447 -7.712 2.825 1.00 0.00 N ATOM 196 CA ALA A 14 -1.269 -7.004 3.803 1.00 0.00 C ATOM 197 C ALA A 14 -0.425 -6.075 4.670 1.00 0.00 C ATOM 198 O ALA A 14 -0.795 -5.759 5.801 1.00 0.00 O ATOM 199 CB ALA A 14 -2.022 -7.999 4.672 1.00 0.00 C ATOM 0 H ALA A 14 -0.774 -7.632 1.862 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.987 -6.391 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.632 -7.460 5.397 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.665 -8.616 4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.310 -8.635 5.198 1.00 0.00 H new ATOM 205 N ASN A 15 0.713 -5.638 4.135 1.00 0.00 N ATOM 206 CA ASN A 15 1.606 -4.746 4.862 1.00 0.00 C ATOM 207 C ASN A 15 1.494 -3.322 4.341 1.00 0.00 C ATOM 208 O ASN A 15 1.174 -3.094 3.175 1.00 0.00 O ATOM 209 CB ASN A 15 3.052 -5.234 4.752 1.00 0.00 C ATOM 210 CG ASN A 15 3.411 -5.686 3.349 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.776 -5.286 2.373 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.434 -6.525 3.241 1.00 0.00 N ATOM 0 H ASN A 15 1.036 -5.888 3.201 1.00 0.00 H new ATOM 0 HA ASN A 15 1.309 -4.752 5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.726 -4.433 5.055 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.206 -6.060 5.446 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.721 -6.863 2.323 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.933 -6.831 4.076 1.00 0.00 H new ATOM 219 N VAL A 16 1.752 -2.369 5.225 1.00 0.00 N ATOM 220 CA VAL A 16 1.675 -0.960 4.879 1.00 0.00 C ATOM 221 C VAL A 16 3.060 -0.379 4.610 1.00 0.00 C ATOM 222 O VAL A 16 3.266 0.341 3.632 1.00 0.00 O ATOM 223 CB VAL A 16 0.969 -0.171 6.002 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.947 0.287 7.079 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.203 1.010 5.428 1.00 0.00 C ATOM 0 H VAL A 16 2.018 -2.549 6.193 1.00 0.00 H new ATOM 0 HA VAL A 16 1.091 -0.870 3.963 1.00 0.00 H new ATOM 0 HB VAL A 16 0.259 -0.847 6.478 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.408 0.838 7.849 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.430 -0.582 7.525 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.703 0.933 6.633 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.287 1.553 6.236 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.894 1.675 4.911 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.548 0.650 4.725 1.00 0.00 H new ATOM 235 N ALA A 17 4.005 -0.700 5.485 1.00 0.00 N ATOM 236 CA ALA A 17 5.374 -0.216 5.350 1.00 0.00 C ATOM 237 C ALA A 17 5.951 -0.572 3.983 1.00 0.00 C ATOM 238 O ALA A 17 6.868 0.088 3.494 1.00 0.00 O ATOM 239 CB ALA A 17 6.247 -0.785 6.457 1.00 0.00 C ATOM 0 H ALA A 17 3.848 -1.295 6.298 1.00 0.00 H new ATOM 0 HA ALA A 17 5.358 0.870 5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.266 -0.415 6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.854 -0.475 7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.247 -1.873 6.397 1.00 0.00 H new ATOM 245 N ALA A 18 5.408 -1.620 3.371 1.00 0.00 N ATOM 246 CA ALA A 18 5.868 -2.063 2.061 1.00 0.00 C ATOM 247 C ALA A 18 4.933 -1.586 0.952 1.00 0.00 C ATOM 248 O ALA A 18 5.307 -1.574 -0.220 1.00 0.00 O ATOM 249 CB ALA A 18 5.991 -3.579 2.033 1.00 0.00 C ATOM 0 H ALA A 18 4.649 -2.178 3.762 1.00 0.00 H new ATOM 0 HA ALA A 18 6.849 -1.623 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.335 -3.898 1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.707 -3.900 2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.019 -4.027 2.240 1.00 0.00 H new ATOM 255 N HIS A 19 3.716 -1.196 1.323 1.00 0.00 N ATOM 256 CA HIS A 19 2.739 -0.724 0.349 1.00 0.00 C ATOM 257 C HIS A 19 2.974 0.751 0.012 1.00 0.00 C ATOM 258 O HIS A 19 3.096 1.118 -1.153 1.00 0.00 O ATOM 259 CB HIS A 19 1.308 -0.947 0.877 1.00 0.00 C ATOM 260 CG HIS A 19 0.431 0.269 0.820 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.402 0.516 -0.247 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.327 1.292 1.705 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.978 1.672 0.004 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.572 2.182 1.177 1.00 0.00 N ATOM 0 H HIS A 19 3.385 -1.198 2.288 1.00 0.00 H new ATOM 0 HA HIS A 19 2.861 -1.299 -0.569 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.841 -1.745 0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.364 -1.292 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.851 1.387 2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.689 2.151 -0.653 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.874 3.062 1.595 1.00 0.00 H new ATOM 272 N THR A 20 3.030 1.595 1.037 1.00 0.00 N ATOM 273 CA THR A 20 3.240 3.029 0.840 1.00 0.00 C ATOM 274 C THR A 20 4.376 3.308 -0.145 1.00 0.00 C ATOM 275 O THR A 20 4.398 4.351 -0.798 1.00 0.00 O ATOM 276 CB THR A 20 3.536 3.709 2.178 1.00 0.00 C ATOM 277 OG1 THR A 20 3.811 5.086 1.991 1.00 0.00 O ATOM 278 CG2 THR A 20 4.711 3.100 2.911 1.00 0.00 C ATOM 0 H THR A 20 2.933 1.313 2.013 1.00 0.00 H new ATOM 0 HA THR A 20 2.322 3.438 0.417 1.00 0.00 H new ATOM 0 HB THR A 20 2.639 3.565 2.780 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.996 5.503 2.858 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.867 3.629 3.851 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.507 2.049 3.115 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.607 3.183 2.295 1.00 0.00 H new ATOM 286 N THR A 21 5.316 2.374 -0.249 1.00 0.00 N ATOM 287 CA THR A 21 6.452 2.526 -1.154 1.00 0.00 C ATOM 288 C THR A 21 5.994 2.885 -2.567 1.00 0.00 C ATOM 289 O THR A 21 6.618 3.703 -3.243 1.00 0.00 O ATOM 290 CB THR A 21 7.276 1.235 -1.184 1.00 0.00 C ATOM 291 OG1 THR A 21 8.542 1.462 -1.779 1.00 0.00 O ATOM 292 CG2 THR A 21 6.608 0.107 -1.943 1.00 0.00 C ATOM 0 H THR A 21 5.314 1.503 0.282 1.00 0.00 H new ATOM 0 HA THR A 21 7.071 3.342 -0.782 1.00 0.00 H new ATOM 0 HB THR A 21 7.375 0.936 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.054 0.626 -1.788 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.249 -0.775 -1.922 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.651 -0.129 -1.477 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.443 0.412 -2.976 1.00 0.00 H new ATOM 300 N HIS A 22 4.906 2.263 -3.008 1.00 0.00 N ATOM 301 CA HIS A 22 4.368 2.513 -4.344 1.00 0.00 C ATOM 302 C HIS A 22 3.127 3.391 -4.283 1.00 0.00 C ATOM 303 O HIS A 22 2.866 4.183 -5.189 1.00 0.00 O ATOM 304 CB HIS A 22 4.019 1.193 -5.038 1.00 0.00 C ATOM 305 CG HIS A 22 3.379 0.181 -4.133 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.913 -1.070 -3.921 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.249 0.238 -3.378 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.149 -1.739 -3.079 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.133 -0.969 -2.732 1.00 0.00 N ATOM 0 H HIS A 22 4.378 1.582 -2.462 1.00 0.00 H new ATOM 0 HA HIS A 22 5.138 3.032 -4.915 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.346 1.398 -5.871 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.928 0.765 -5.461 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.571 1.075 -3.301 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.324 -2.746 -2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.385 -1.228 -2.089 1.00 0.00 H new ATOM 318 N CYS A 23 2.360 3.228 -3.220 1.00 0.00 N ATOM 319 CA CYS A 23 1.136 3.977 -3.034 1.00 0.00 C ATOM 320 C CYS A 23 1.400 5.291 -2.305 1.00 0.00 C ATOM 321 O CYS A 23 2.185 5.341 -1.357 1.00 0.00 O ATOM 322 CB CYS A 23 0.157 3.120 -2.246 1.00 0.00 C ATOM 323 SG CYS A 23 -0.891 2.037 -3.275 1.00 0.00 S ATOM 0 H CYS A 23 2.569 2.574 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 23 0.714 4.224 -4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.717 2.503 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.486 3.773 -1.655 1.00 0.00 H new ATOM 328 N PHE A 24 0.738 6.353 -2.752 1.00 0.00 N ATOM 329 CA PHE A 24 0.900 7.668 -2.142 1.00 0.00 C ATOM 330 C PHE A 24 -0.189 7.925 -1.105 1.00 0.00 C ATOM 331 O PHE A 24 -0.770 9.010 -1.055 1.00 0.00 O ATOM 332 CB PHE A 24 0.870 8.758 -3.215 1.00 0.00 C ATOM 333 CG PHE A 24 -0.273 8.620 -4.180 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.503 9.198 -3.907 1.00 0.00 C ATOM 335 CD2 PHE A 24 -0.117 7.912 -5.362 1.00 0.00 C ATOM 336 CE1 PHE A 24 -2.555 9.072 -4.792 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.167 7.783 -6.252 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.387 8.363 -5.967 1.00 0.00 C ATOM 0 H PHE A 24 0.084 6.329 -3.535 1.00 0.00 H new ATOM 0 HA PHE A 24 1.867 7.692 -1.639 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.810 9.732 -2.730 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.808 8.736 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.640 9.754 -2.991 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.835 7.456 -5.590 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.508 9.527 -4.567 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.033 7.229 -7.169 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.209 8.263 -6.661 1.00 0.00 H new ATOM 348 N LYS A 25 -0.459 6.921 -0.278 1.00 0.00 N ATOM 349 CA LYS A 25 -1.478 7.038 0.759 1.00 0.00 C ATOM 350 C LYS A 25 -2.849 7.311 0.148 1.00 0.00 C ATOM 351 O LYS A 25 -3.841 7.327 0.905 1.00 0.00 O ATOM 352 CB LYS A 25 -1.111 8.155 1.739 1.00 0.00 C ATOM 353 CG LYS A 25 -1.439 7.826 3.186 1.00 0.00 C ATOM 354 CD LYS A 25 -0.219 7.305 3.930 1.00 0.00 C ATOM 355 CE LYS A 25 -0.398 7.409 5.436 1.00 0.00 C ATOM 356 NZ LYS A 25 0.231 6.264 6.150 1.00 0.00 N ATOM 357 OXT LYS A 25 -2.917 7.507 -1.084 1.00 1.00 O ATOM 0 H LYS A 25 0.013 6.017 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.523 6.091 1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.045 8.365 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.638 9.065 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.818 8.717 3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.233 7.080 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.040 6.266 3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.662 7.871 3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.040 8.342 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.461 7.445 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.087 6.372 7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.204 5.375 5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.250 6.244 5.944 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.276 0.138 -2.021 1.00 1.00 ZN