USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.3 K(o=0.3,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ -106:sc= 0.00258 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 30:sc= 0.223 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=0.000976 X(o=0.00098,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.750 10.010 -2.245 1.00 0.00 N ATOM 2 CA HIS A 1 -3.836 8.617 -2.741 1.00 0.00 C ATOM 3 C HIS A 1 -5.150 7.886 -2.360 1.00 0.00 C ATOM 4 O HIS A 1 -5.750 8.177 -1.319 1.00 0.00 O ATOM 5 CB HIS A 1 -2.547 7.801 -2.454 1.00 0.00 C ATOM 6 CG HIS A 1 -2.042 7.581 -1.024 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.563 6.648 -0.140 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.812 8.067 -0.535 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.584 6.647 0.817 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.507 7.481 0.682 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.888 10.670 -3.037 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.487 10.170 -1.529 1.00 0.00 H new ATOM 0 H3 HIS A 1 -2.814 10.170 -1.820 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.895 8.697 -3.826 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.692 6.815 -2.894 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.739 8.281 -3.005 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.430 6.114 -0.189 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.194 8.795 -1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.661 5.993 1.673 1.00 0.00 H new HETATM 21 N HYP A 2 -5.589 6.884 -3.178 1.00 0.00 N HETATM 22 CA HYP A 2 -6.592 5.847 -2.796 1.00 0.00 C HETATM 23 C HYP A 2 -6.278 5.059 -1.475 1.00 0.00 C HETATM 24 O HYP A 2 -5.294 5.396 -0.804 1.00 0.00 O HETATM 25 CB HYP A 2 -6.526 4.937 -4.054 1.00 0.00 C HETATM 26 CG HYP A 2 -5.957 5.770 -5.187 1.00 0.00 C HETATM 27 CD HYP A 2 -4.893 6.463 -4.409 1.00 0.00 C HETATM 28 OD1 HYP A 2 -6.913 6.650 -5.775 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.488 7.316 -4.953 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -4.057 5.798 -4.191 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.617 5.223 -6.066 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.488 7.160 -6.496 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -5.898 4.066 -3.865 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.518 4.565 -4.311 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.569 6.267 -2.557 1.00 0.00 H new HETATM 36 N HYP A 3 -6.984 3.964 -1.075 1.00 0.00 N HETATM 37 CA HYP A 3 -6.471 3.038 -0.036 1.00 0.00 C HETATM 38 C HYP A 3 -5.146 2.376 -0.451 1.00 0.00 C HETATM 39 O HYP A 3 -5.104 1.738 -1.514 1.00 0.00 O HETATM 40 CB HYP A 3 -7.567 1.978 0.105 1.00 0.00 C HETATM 41 CG HYP A 3 -8.819 2.618 -0.510 1.00 0.00 C HETATM 42 CD HYP A 3 -8.292 3.553 -1.621 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.519 3.369 0.480 1.00 0.00 O HETATM 0 HD23 HYP A 3 -8.952 4.405 -1.786 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.193 3.037 -2.576 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.513 1.874 -0.901 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.316 3.776 0.079 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.297 1.059 -0.416 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.731 1.716 1.150 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.259 3.566 0.894 1.00 0.00 H new ATOM 51 N CYS A 4 -4.073 2.537 0.347 1.00 0.00 N ATOM 52 CA CYS A 4 -2.809 1.879 -0.025 1.00 0.00 C ATOM 53 C CYS A 4 -2.753 0.368 0.273 1.00 0.00 C ATOM 54 O CYS A 4 -2.064 -0.332 -0.478 1.00 0.00 O ATOM 55 CB CYS A 4 -1.580 2.536 0.566 1.00 0.00 C ATOM 56 SG CYS A 4 -0.294 1.832 -0.460 1.00 0.00 S ATOM 0 H CYS A 4 -4.052 3.085 1.207 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.796 2.008 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.618 3.623 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.448 2.291 1.620 1.00 0.00 H new ATOM 61 N CYS A 5 -3.444 -0.151 1.314 1.00 0.00 N ATOM 62 CA CYS A 5 -3.630 -1.588 1.437 1.00 0.00 C ATOM 63 C CYS A 5 -5.042 -1.859 0.902 1.00 0.00 C ATOM 64 O CYS A 5 -6.061 -1.705 1.587 1.00 0.00 O ATOM 65 CB CYS A 5 -3.468 -2.016 2.895 1.00 0.00 C ATOM 66 SG CYS A 5 -2.019 -1.288 3.682 1.00 0.00 S ATOM 0 H CYS A 5 -3.868 0.402 2.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.891 -2.160 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.360 -1.732 3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.394 -3.102 2.944 1.00 0.00 H new ATOM 71 N LEU A 6 -5.050 -2.202 -0.384 1.00 0.00 N ATOM 72 CA LEU A 6 -6.244 -2.592 -1.094 1.00 0.00 C ATOM 73 C LEU A 6 -6.079 -4.097 -1.265 1.00 0.00 C ATOM 74 O LEU A 6 -5.052 -4.628 -1.712 1.00 0.00 O ATOM 75 CB LEU A 6 -6.263 -1.966 -2.484 1.00 0.00 C ATOM 76 CG LEU A 6 -7.602 -2.012 -3.209 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.792 -1.329 -2.502 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.475 -1.532 -4.644 1.00 0.00 C ATOM 0 H LEU A 6 -4.210 -2.214 -0.962 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.152 -2.290 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.952 -0.925 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.519 -2.471 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.859 -3.071 -3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.687 -1.429 -3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.961 -1.802 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.570 -0.272 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.449 -1.578 -5.131 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.113 -0.504 -4.653 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.771 -2.169 -5.180 1.00 0.00 H new ATOM 90 N TYR A 7 -7.171 -4.746 -0.908 1.00 0.00 N ATOM 91 CA TYR A 7 -7.256 -6.213 -0.777 1.00 0.00 C ATOM 92 C TYR A 7 -6.347 -6.839 0.363 1.00 0.00 C ATOM 93 O TYR A 7 -5.925 -7.998 0.313 1.00 0.00 O ATOM 94 CB TYR A 7 -6.975 -6.848 -2.158 1.00 0.00 C ATOM 95 CG TYR A 7 -7.498 -6.262 -3.500 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.830 -5.883 -3.683 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.556 -5.942 -4.493 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.212 -5.192 -4.832 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.940 -5.257 -5.639 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.270 -4.886 -5.811 1.00 0.00 C ATOM 101 OH TYR A 7 -8.640 -4.171 -6.921 1.00 0.00 O ATOM 0 H TYR A 7 -8.048 -4.272 -0.694 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.268 -6.449 -0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.891 -6.908 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.347 -7.871 -2.105 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.567 -6.126 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.524 -6.231 -4.364 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.241 -4.893 -4.963 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.208 -5.013 -6.395 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.862 -4.044 -7.503 1.00 0.00 H new ATOM 111 N GLY A 8 -6.036 -5.997 1.355 1.00 0.00 N ATOM 112 CA GLY A 8 -4.895 -6.122 2.265 1.00 0.00 C ATOM 113 C GLY A 8 -3.482 -5.676 1.857 1.00 0.00 C ATOM 114 O GLY A 8 -2.634 -5.577 2.746 1.00 0.00 O ATOM 0 H GLY A 8 -6.601 -5.171 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.151 -5.570 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.826 -7.174 2.542 1.00 0.00 H new ATOM 118 N LYS A 9 -3.189 -5.512 0.559 1.00 0.00 N ATOM 119 CA LYS A 9 -1.835 -5.692 0.020 1.00 0.00 C ATOM 120 C LYS A 9 -1.322 -4.393 -0.617 1.00 0.00 C ATOM 121 O LYS A 9 -2.017 -3.462 -1.035 1.00 0.00 O ATOM 122 CB LYS A 9 -1.886 -6.835 -1.049 1.00 0.00 C ATOM 123 CG LYS A 9 -2.201 -8.254 -0.525 1.00 0.00 C ATOM 124 CD LYS A 9 -2.686 -9.265 -1.588 1.00 0.00 C ATOM 125 CE LYS A 9 -1.605 -9.620 -2.653 1.00 0.00 C ATOM 126 NZ LYS A 9 -2.123 -10.614 -3.608 1.00 0.00 N ATOM 0 H LYS A 9 -3.881 -5.252 -0.143 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.150 -5.956 0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.636 -6.572 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.925 -6.866 -1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.305 -8.654 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.963 -8.175 0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.005 -10.180 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.561 -8.856 -2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.303 -8.719 -3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.716 -10.011 -2.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.388 -10.837 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.389 -11.480 -3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.958 -10.227 -4.093 1.00 0.00 H new ATOM 140 N CYS A 10 -0.002 -4.435 -0.631 1.00 0.00 N ATOM 141 CA CYS A 10 0.864 -3.251 -0.688 1.00 0.00 C ATOM 142 C CYS A 10 1.116 -2.797 -2.130 1.00 0.00 C ATOM 143 O CYS A 10 1.974 -3.323 -2.847 1.00 0.00 O ATOM 144 CB CYS A 10 2.098 -3.638 0.102 1.00 0.00 C ATOM 145 SG CYS A 10 3.509 -2.542 -0.213 1.00 0.00 S ATOM 0 H CYS A 10 0.519 -5.311 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 10 0.413 -2.363 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.862 -3.622 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.377 -4.662 -0.147 1.00 0.00 H new ATOM 150 N ARG A 11 0.312 -1.804 -2.518 1.00 0.00 N ATOM 151 CA ARG A 11 0.323 -1.220 -3.851 1.00 0.00 C ATOM 152 C ARG A 11 1.022 0.159 -3.803 1.00 0.00 C ATOM 153 O ARG A 11 0.839 0.969 -2.888 1.00 0.00 O ATOM 154 CB ARG A 11 -1.086 -1.135 -4.435 1.00 0.00 C ATOM 155 CG ARG A 11 -2.325 -0.834 -3.563 1.00 0.00 C ATOM 156 CD ARG A 11 -3.563 -0.645 -4.410 1.00 0.00 C ATOM 157 NE ARG A 11 -3.879 -1.832 -5.240 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.362 -1.801 -6.496 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.861 -0.715 -7.076 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.350 -2.923 -7.191 1.00 0.00 N ATOM 0 H ARG A 11 -0.377 -1.379 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 11 0.890 -1.867 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.057 -0.371 -5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.277 -2.087 -4.931 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.485 -1.652 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.146 0.064 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.411 -0.425 -3.762 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.425 0.220 -5.059 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.717 -2.749 -4.824 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.895 0.167 -6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.211 -0.763 -8.033 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.982 -3.778 -6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.708 -2.935 -8.146 1.00 0.00 H new ATOM 174 N ARG A 12 1.821 0.393 -4.847 1.00 0.00 N ATOM 175 CA ARG A 12 2.824 1.480 -4.872 1.00 0.00 C ATOM 176 C ARG A 12 2.273 2.789 -5.514 1.00 0.00 C ATOM 177 O ARG A 12 2.721 3.266 -6.561 1.00 0.00 O ATOM 178 CB ARG A 12 4.191 1.039 -5.451 1.00 0.00 C ATOM 179 CG ARG A 12 4.841 -0.232 -4.855 1.00 0.00 C ATOM 180 CD ARG A 12 5.257 -0.068 -3.374 1.00 0.00 C ATOM 181 NE ARG A 12 5.796 -1.344 -2.854 1.00 0.00 N ATOM 182 CZ ARG A 12 6.417 -1.484 -1.666 1.00 0.00 C ATOM 183 NH1 ARG A 12 6.656 -0.478 -0.826 1.00 0.00 N ATOM 184 NH2 ARG A 12 6.811 -2.693 -1.310 1.00 0.00 N ATOM 0 H ARG A 12 1.797 -0.161 -5.703 1.00 0.00 H new ATOM 0 HA ARG A 12 3.026 1.724 -3.829 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.068 0.883 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.891 1.865 -5.327 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.141 -1.063 -4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.719 -0.494 -5.445 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.008 0.717 -3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.398 0.243 -2.779 1.00 0.00 H new ATOM 0 HE ARG A 12 5.690 -2.176 -3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.363 0.469 -1.068 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.132 -0.655 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.642 -3.487 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.284 -2.833 -0.417 1.00 0.00 H new ATOM 198 N TYR A 13 1.318 3.381 -4.789 1.00 0.00 N ATOM 199 CA TYR A 13 0.880 4.778 -4.953 1.00 0.00 C ATOM 200 C TYR A 13 1.884 5.780 -4.290 1.00 0.00 C ATOM 201 O TYR A 13 2.721 5.345 -3.489 1.00 0.00 O ATOM 202 CB TYR A 13 -0.523 4.939 -4.327 1.00 0.00 C ATOM 203 CG TYR A 13 -1.710 4.179 -4.934 1.00 0.00 C ATOM 204 CD1 TYR A 13 -2.028 4.272 -6.294 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.525 3.421 -4.087 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.143 3.607 -6.797 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.650 2.784 -4.588 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.960 2.872 -5.943 1.00 0.00 C ATOM 209 OH TYR A 13 -5.101 2.286 -6.420 1.00 0.00 O ATOM 0 H TYR A 13 0.812 2.891 -4.051 1.00 0.00 H new ATOM 0 HA TYR A 13 0.846 5.009 -6.018 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.449 4.648 -3.279 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.770 6.000 -4.346 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.408 4.860 -6.954 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.277 3.332 -3.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.374 3.662 -7.851 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.288 2.218 -3.925 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.979 2.054 -7.364 1.00 0.00 H new HETATM 219 N HYP A 14 1.863 7.117 -4.586 1.00 0.00 N HETATM 220 CA HYP A 14 3.035 7.980 -4.338 1.00 0.00 C HETATM 221 C HYP A 14 3.177 8.365 -2.838 1.00 0.00 C HETATM 222 O HYP A 14 2.442 9.203 -2.303 1.00 0.00 O HETATM 223 CB HYP A 14 2.854 9.197 -5.264 1.00 0.00 C HETATM 224 CG HYP A 14 1.393 9.169 -5.676 1.00 0.00 C HETATM 225 CD HYP A 14 0.969 7.722 -5.585 1.00 0.00 C HETATM 226 OD1 HYP A 14 1.165 9.724 -6.965 1.00 0.00 O HETATM 0 HD23 HYP A 14 1.063 7.223 -6.550 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.075 7.636 -5.282 1.00 0.00 H new HETATM 0 HG HYP A 14 0.795 9.799 -5.017 1.00 0.00 H new HETATM 0 HD1 HYP A 14 0.209 9.677 -7.177 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.100 10.125 -4.748 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.509 9.132 -6.132 1.00 0.00 H new HETATM 0 HA HYP A 14 3.969 7.464 -4.560 1.00 0.00 H new ATOM 234 N GLY A 15 4.134 7.692 -2.199 1.00 0.00 N ATOM 235 CA GLY A 15 4.389 7.825 -0.741 1.00 0.00 C ATOM 236 C GLY A 15 3.815 6.728 0.202 1.00 0.00 C ATOM 237 O GLY A 15 3.698 6.975 1.405 1.00 0.00 O ATOM 0 H GLY A 15 4.761 7.036 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.468 7.862 -0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.989 8.786 -0.418 1.00 0.00 H new ATOM 241 N CYS A 16 3.498 5.531 -0.322 1.00 0.00 N ATOM 242 CA CYS A 16 3.095 4.338 0.438 1.00 0.00 C ATOM 243 C CYS A 16 4.212 3.253 0.648 1.00 0.00 C ATOM 244 O CYS A 16 3.950 2.183 1.205 1.00 0.00 O ATOM 245 CB CYS A 16 1.946 3.765 -0.404 1.00 0.00 C ATOM 246 SG CYS A 16 1.432 2.224 0.307 1.00 0.00 S ATOM 0 H CYS A 16 3.517 5.363 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 16 2.836 4.615 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.111 4.466 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.270 3.616 -1.434 1.00 0.00 H new ATOM 251 N SER A 17 5.488 3.554 0.355 1.00 0.00 N ATOM 252 CA SER A 17 6.642 3.011 1.140 1.00 0.00 C ATOM 253 C SER A 17 6.569 3.134 2.708 1.00 0.00 C ATOM 254 O SER A 17 7.268 2.391 3.398 1.00 0.00 O ATOM 255 CB SER A 17 7.952 3.624 0.594 1.00 0.00 C ATOM 256 OG SER A 17 8.021 5.030 0.819 1.00 0.00 O ATOM 0 H SER A 17 5.760 4.167 -0.414 1.00 0.00 H new ATOM 0 HA SER A 17 6.603 1.932 0.987 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.804 3.139 1.070 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.027 3.424 -0.475 1.00 0.00 H new ATOM 0 HG SER A 17 8.864 5.378 0.461 1.00 0.00 H new ATOM 262 N SER A 18 5.715 4.035 3.240 1.00 0.00 N ATOM 263 CA SER A 18 5.258 4.057 4.645 1.00 0.00 C ATOM 264 C SER A 18 3.750 3.750 4.888 1.00 0.00 C ATOM 265 O SER A 18 3.214 4.118 5.939 1.00 0.00 O ATOM 266 CB SER A 18 5.705 5.416 5.216 1.00 0.00 C ATOM 267 OG SER A 18 4.897 6.496 4.751 1.00 0.00 O ATOM 0 H SER A 18 5.312 4.790 2.685 1.00 0.00 H new ATOM 0 HA SER A 18 5.717 3.222 5.174 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.666 5.380 6.305 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.744 5.598 4.940 1.00 0.00 H new ATOM 0 HG SER A 18 5.218 7.336 5.141 1.00 0.00 H new ATOM 273 N ALA A 19 3.107 2.944 4.018 1.00 0.00 N ATOM 274 CA ALA A 19 2.047 2.015 4.452 1.00 0.00 C ATOM 275 C ALA A 19 2.635 0.838 5.266 1.00 0.00 C ATOM 276 O ALA A 19 3.822 0.501 5.232 1.00 0.00 O ATOM 277 CB ALA A 19 1.205 1.519 3.268 1.00 0.00 C ATOM 0 H ALA A 19 3.303 2.919 3.017 1.00 0.00 H new ATOM 0 HA ALA A 19 1.376 2.568 5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.435 0.837 3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.734 2.369 2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.847 0.998 2.558 1.00 0.00 H new ATOM 283 N SER A 20 1.736 0.267 6.049 1.00 0.00 N ATOM 284 CA SER A 20 2.043 -0.818 6.979 1.00 0.00 C ATOM 285 C SER A 20 1.953 -2.279 6.456 1.00 0.00 C ATOM 286 O SER A 20 2.790 -3.107 6.820 1.00 0.00 O ATOM 287 CB SER A 20 1.127 -0.574 8.157 1.00 0.00 C ATOM 288 OG SER A 20 -0.269 -0.680 7.875 1.00 0.00 O ATOM 0 H SER A 20 0.755 0.545 6.060 1.00 0.00 H new ATOM 0 HA SER A 20 3.106 -0.774 7.215 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.377 -1.285 8.944 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.327 0.422 8.552 1.00 0.00 H new ATOM 0 HG SER A 20 -0.782 -0.509 8.692 1.00 0.00 H new ATOM 294 N CYS A 21 0.981 -2.588 5.578 1.00 0.00 N ATOM 295 CA CYS A 21 1.089 -3.759 4.640 1.00 0.00 C ATOM 296 C CYS A 21 2.375 -3.871 3.732 1.00 0.00 C ATOM 297 O CYS A 21 2.772 -4.964 3.321 1.00 0.00 O ATOM 298 CB CYS A 21 -0.176 -3.768 3.762 1.00 0.00 C ATOM 299 SG CYS A 21 -0.416 -2.197 2.901 1.00 0.00 S ATOM 0 H CYS A 21 0.114 -2.059 5.486 1.00 0.00 H new ATOM 0 HA CYS A 21 1.186 -4.630 5.288 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.104 -4.574 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.047 -3.977 4.383 1.00 0.00 H new ATOM 304 N CYS A 22 3.019 -2.723 3.488 1.00 0.00 N ATOM 305 CA CYS A 22 4.354 -2.552 2.879 1.00 0.00 C ATOM 306 C CYS A 22 5.598 -2.935 3.733 1.00 0.00 C ATOM 307 O CYS A 22 6.640 -3.306 3.186 1.00 0.00 O ATOM 308 CB CYS A 22 4.362 -1.067 2.435 1.00 0.00 C ATOM 309 SG CYS A 22 3.464 -0.864 0.876 1.00 0.00 S ATOM 0 H CYS A 22 2.597 -1.825 3.725 1.00 0.00 H new ATOM 0 HA CYS A 22 4.474 -3.270 2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.905 -0.448 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.389 -0.723 2.317 1.00 0.00 H new ATOM 314 N GLN A 23 5.450 -2.892 5.054 1.00 0.00 N ATOM 315 CA GLN A 23 6.438 -3.317 6.047 1.00 0.00 C ATOM 316 C GLN A 23 6.635 -4.850 6.272 1.00 0.00 C ATOM 317 O GLN A 23 7.763 -5.266 6.554 1.00 0.00 O ATOM 318 CB GLN A 23 6.028 -2.583 7.341 1.00 0.00 C ATOM 319 CG GLN A 23 6.078 -1.026 7.405 1.00 0.00 C ATOM 320 CD GLN A 23 7.268 -0.330 6.701 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.418 -0.750 6.833 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.035 0.695 5.885 1.00 0.00 N ATOM 0 H GLN A 23 4.594 -2.542 5.485 1.00 0.00 H new ATOM 0 HA GLN A 23 7.429 -3.055 5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.007 -2.884 7.574 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.663 -2.961 8.143 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.155 -0.640 6.972 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.086 -0.730 8.454 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.086 1.049 5.770 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.806 1.126 5.375 1.00 0.00 H new ATOM 331 N ARG A 24 5.560 -5.660 6.215 1.00 0.00 N ATOM 332 CA ARG A 24 5.563 -7.062 6.732 1.00 0.00 C ATOM 333 C ARG A 24 5.407 -8.085 5.548 1.00 0.00 C ATOM 334 O ARG A 24 4.333 -8.644 5.319 1.00 0.00 O ATOM 335 CB ARG A 24 4.403 -7.168 7.782 1.00 0.00 C ATOM 336 CG ARG A 24 4.305 -8.493 8.583 1.00 0.00 C ATOM 337 CD ARG A 24 5.559 -8.937 9.377 1.00 0.00 C ATOM 338 NE ARG A 24 5.296 -10.147 10.198 1.00 0.00 N ATOM 339 CZ ARG A 24 5.457 -11.419 9.775 1.00 0.00 C ATOM 340 NH1 ARG A 24 5.858 -11.754 8.550 1.00 0.00 N ATOM 341 NH2 ARG A 24 5.196 -12.392 10.628 1.00 0.00 N ATOM 0 H ARG A 24 4.667 -5.373 5.814 1.00 0.00 H new ATOM 0 HA ARG A 24 6.508 -7.309 7.215 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.512 -6.349 8.492 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.458 -7.015 7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.476 -8.403 9.285 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.047 -9.290 7.886 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.375 -9.140 8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.886 -8.123 10.024 1.00 0.00 H new ATOM 0 HE ARG A 24 4.969 -10.006 11.154 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.065 -11.027 7.865 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.959 -12.737 8.297 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.883 -12.171 11.573 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.307 -13.365 10.342 1.00 0.00 H new HETATM 355 N NH2 A 25 6.439 -8.403 4.765 1.00 0.00 N TER 358 NH2 A 25