USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 hydrogens (26 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 8 HYP H : A 8 HYP N : A 7 PHE C :(H bumps) USER MOD NoAdj-H: A 18 HYP H : A 18 HYP N : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 22 CY3 H2 : A 22 CY3 N : A 21 CYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.0743 (180deg=-0.191) USER MOD Single : A 10 SER OG : rot -80:sc= -0.0486 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0103 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.0128 (180deg=-0.307) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.32 F(o=-2.4!,f=-1.3) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.618 5.795 -1.413 1.00 0.00 N HETATM 2 CA PCA A 1 -5.156 5.706 -0.012 1.00 0.00 C HETATM 3 CB PCA A 1 -5.941 4.548 0.623 1.00 0.00 C HETATM 4 CG PCA A 1 -7.143 4.297 -0.278 1.00 0.00 C HETATM 5 CD PCA A 1 -6.705 4.841 -1.613 1.00 0.00 C HETATM 6 OE PCA A 1 -7.190 4.528 -2.683 1.00 0.00 O HETATM 7 C PCA A 1 -3.638 5.494 0.073 1.00 0.00 C HETATM 8 O PCA A 1 -3.065 4.867 -0.797 1.00 0.00 O HETATM 0 H2 PCA A 1 -6.648 5.938 -1.430 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.341 6.637 0.524 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.321 3.655 0.700 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.260 4.803 1.634 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.385 3.236 -0.337 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -8.033 4.807 0.090 1.00 0.00 H new ATOM 15 N ARG A 2 -3.057 6.026 1.119 1.00 0.00 N ATOM 16 CA ARG A 2 -1.581 5.898 1.333 1.00 0.00 C ATOM 17 C ARG A 2 -1.339 4.629 2.174 1.00 0.00 C ATOM 18 O ARG A 2 -0.869 4.688 3.294 1.00 0.00 O ATOM 19 CB ARG A 2 -1.078 7.172 2.073 1.00 0.00 C ATOM 20 CG ARG A 2 -1.434 8.463 1.283 1.00 0.00 C ATOM 21 CD ARG A 2 -0.788 8.487 -0.124 1.00 0.00 C ATOM 22 NE ARG A 2 0.706 8.461 0.005 1.00 0.00 N ATOM 23 CZ ARG A 2 1.399 9.549 0.244 1.00 0.00 C ATOM 24 NH1 ARG A 2 0.805 10.703 0.388 1.00 0.00 N ATOM 25 NH2 ARG A 2 2.697 9.444 0.328 1.00 0.00 N ATOM 0 H ARG A 2 -3.548 6.550 1.843 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.038 5.812 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.523 7.217 3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.002 7.113 2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.517 8.539 1.185 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.103 9.335 1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.127 7.630 -0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.101 9.381 -0.663 1.00 0.00 H new ATOM 0 HE ARG A 2 1.197 7.573 -0.096 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.210 10.767 0.315 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.356 11.541 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.144 8.535 0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.265 10.271 0.513 1.00 0.00 H new ATOM 39 N LEU A 3 -1.681 3.507 1.590 1.00 0.00 N ATOM 40 CA LEU A 3 -1.509 2.186 2.273 1.00 0.00 C ATOM 41 C LEU A 3 -0.040 1.905 2.648 1.00 0.00 C ATOM 42 O LEU A 3 0.268 1.634 3.791 1.00 0.00 O ATOM 43 CB LEU A 3 -2.073 1.062 1.326 1.00 0.00 C ATOM 44 CG LEU A 3 -1.344 0.858 -0.056 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.061 -0.284 -0.814 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.354 2.113 -0.959 1.00 0.00 C ATOM 0 H LEU A 3 -2.079 3.450 0.653 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.062 2.202 3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.043 0.116 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.122 1.282 1.126 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.301 0.631 0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.574 -0.444 -1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.011 -1.200 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.104 -0.014 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.834 1.894 -1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.384 2.397 -1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.852 2.934 -0.447 1.00 0.00 H new ATOM 58 N CYS A 4 0.808 1.980 1.658 1.00 0.00 N ATOM 59 CA CYS A 4 2.279 1.751 1.791 1.00 0.00 C ATOM 60 C CYS A 4 2.884 2.611 2.918 1.00 0.00 C ATOM 61 O CYS A 4 3.412 2.101 3.888 1.00 0.00 O ATOM 62 CB CYS A 4 2.954 2.117 0.457 1.00 0.00 C ATOM 63 SG CYS A 4 2.319 1.461 -1.106 1.00 0.00 S ATOM 0 H CYS A 4 0.522 2.204 0.705 1.00 0.00 H new ATOM 0 HA CYS A 4 2.448 0.703 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.942 3.204 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.999 1.815 0.532 1.00 0.00 H new ATOM 68 N CYS A 5 2.771 3.901 2.727 1.00 0.00 N ATOM 69 CA CYS A 5 3.301 4.907 3.700 1.00 0.00 C ATOM 70 C CYS A 5 2.660 4.764 5.087 1.00 0.00 C ATOM 71 O CYS A 5 3.340 4.722 6.095 1.00 0.00 O ATOM 72 CB CYS A 5 3.015 6.316 3.166 1.00 0.00 C ATOM 73 SG CYS A 5 3.496 6.721 1.474 1.00 0.00 S ATOM 0 H CYS A 5 2.319 4.312 1.910 1.00 0.00 H new ATOM 0 HA CYS A 5 4.372 4.736 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.943 6.491 3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.510 7.026 3.828 1.00 0.00 H new ATOM 78 N GLY A 6 1.354 4.692 5.071 1.00 0.00 N ATOM 79 CA GLY A 6 0.553 4.558 6.322 1.00 0.00 C ATOM 80 C GLY A 6 0.884 3.290 7.104 1.00 0.00 C ATOM 81 O GLY A 6 0.846 3.299 8.320 1.00 0.00 O ATOM 0 H GLY A 6 0.796 4.722 4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.730 5.427 6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.508 4.558 6.070 1.00 0.00 H new ATOM 85 N PHE A 7 1.198 2.238 6.389 1.00 0.00 N ATOM 86 CA PHE A 7 1.535 0.951 7.070 1.00 0.00 C ATOM 87 C PHE A 7 2.329 -0.076 6.224 1.00 0.00 C ATOM 88 O PHE A 7 2.130 -0.227 5.029 1.00 0.00 O ATOM 89 CB PHE A 7 0.202 0.326 7.576 1.00 0.00 C ATOM 90 CG PHE A 7 -0.832 0.188 6.449 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.713 -0.810 5.508 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.903 1.060 6.373 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.645 -0.944 4.502 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.837 0.931 5.369 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.710 -0.072 4.433 1.00 0.00 C ATOM 0 H PHE A 7 1.235 2.215 5.370 1.00 0.00 H new ATOM 0 HA PHE A 7 2.219 1.195 7.883 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.402 -0.655 8.007 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.210 0.946 8.372 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.120 -1.495 5.559 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.008 1.847 7.105 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.541 -1.731 3.769 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.670 1.617 5.315 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.443 -0.175 3.647 1.00 0.00 H new HETATM 105 N HYP A 8 3.221 -0.770 6.906 1.00 0.00 N HETATM 106 CA HYP A 8 4.255 -1.603 6.268 1.00 0.00 C HETATM 107 C HYP A 8 3.680 -2.815 5.524 1.00 0.00 C HETATM 108 O HYP A 8 4.416 -3.504 4.843 1.00 0.00 O HETATM 109 CB HYP A 8 5.191 -1.996 7.408 1.00 0.00 C HETATM 110 CG HYP A 8 4.300 -1.997 8.596 1.00 0.00 C HETATM 111 CD HYP A 8 3.348 -0.851 8.380 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.057 -1.802 9.782 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.737 0.077 8.800 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.385 -1.036 8.855 1.00 0.00 H new HETATM 0 HG HYP A 8 3.773 -2.944 8.710 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.457 -1.803 10.557 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.640 -2.975 7.241 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.010 -1.285 7.520 1.00 0.00 H new HETATM 0 HA HYP A 8 4.779 -1.058 5.483 1.00 0.00 H new ATOM 120 N LYS A 9 2.394 -3.024 5.681 1.00 0.00 N ATOM 121 CA LYS A 9 1.732 -4.177 5.005 1.00 0.00 C ATOM 122 C LYS A 9 1.861 -4.003 3.493 1.00 0.00 C ATOM 123 O LYS A 9 2.066 -4.988 2.807 1.00 0.00 O ATOM 124 CB LYS A 9 0.232 -4.227 5.405 1.00 0.00 C ATOM 125 CG LYS A 9 -0.582 -5.421 4.803 1.00 0.00 C ATOM 126 CD LYS A 9 -0.307 -6.839 5.402 1.00 0.00 C ATOM 127 CE LYS A 9 1.127 -7.370 5.232 1.00 0.00 C ATOM 128 NZ LYS A 9 1.192 -8.771 5.735 1.00 0.00 N ATOM 0 H LYS A 9 1.777 -2.444 6.249 1.00 0.00 H new ATOM 0 HA LYS A 9 2.209 -5.109 5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.164 -4.274 6.492 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.241 -3.295 5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.643 -5.202 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.383 -5.461 3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.542 -6.815 6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.994 -7.548 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.419 -7.334 4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.828 -6.741 5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.187 -9.060 5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.725 -8.829 6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.710 -9.403 5.064 1.00 0.00 H new ATOM 142 N SER A 10 1.747 -2.785 3.005 1.00 0.00 N ATOM 143 CA SER A 10 1.874 -2.612 1.526 1.00 0.00 C ATOM 144 C SER A 10 3.319 -2.253 1.153 1.00 0.00 C ATOM 145 O SER A 10 3.795 -2.651 0.109 1.00 0.00 O ATOM 146 CB SER A 10 0.895 -1.517 1.099 1.00 0.00 C ATOM 147 OG SER A 10 -0.373 -2.039 1.466 1.00 0.00 O ATOM 0 H SER A 10 1.578 -1.937 3.546 1.00 0.00 H new ATOM 0 HA SER A 10 1.633 -3.539 1.006 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.102 -0.575 1.606 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.954 -1.323 0.028 1.00 0.00 H new ATOM 0 HG SER A 10 -0.672 -2.679 0.787 1.00 0.00 H new ATOM 153 N CYS A 11 3.968 -1.519 2.022 1.00 0.00 N ATOM 154 CA CYS A 11 5.393 -1.074 1.819 1.00 0.00 C ATOM 155 C CYS A 11 6.373 -2.229 1.535 1.00 0.00 C ATOM 156 O CYS A 11 7.450 -2.013 1.013 1.00 0.00 O ATOM 157 CB CYS A 11 5.810 -0.339 3.077 1.00 0.00 C ATOM 158 SG CYS A 11 7.434 0.439 3.261 1.00 0.00 S ATOM 0 H CYS A 11 3.557 -1.196 2.898 1.00 0.00 H new ATOM 0 HA CYS A 11 5.432 -0.439 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.070 0.444 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.710 -1.048 3.899 1.00 0.00 H new ATOM 163 N ARG A 12 5.958 -3.418 1.889 1.00 0.00 N ATOM 164 CA ARG A 12 6.791 -4.645 1.687 1.00 0.00 C ATOM 165 C ARG A 12 6.730 -5.145 0.226 1.00 0.00 C ATOM 166 O ARG A 12 7.568 -5.916 -0.199 1.00 0.00 O ATOM 167 CB ARG A 12 6.253 -5.710 2.665 1.00 0.00 C ATOM 168 CG ARG A 12 7.075 -7.022 2.614 1.00 0.00 C ATOM 169 CD ARG A 12 6.451 -8.047 3.579 1.00 0.00 C ATOM 170 NE ARG A 12 5.066 -8.349 3.096 1.00 0.00 N ATOM 171 CZ ARG A 12 4.217 -9.046 3.809 1.00 0.00 C ATOM 172 NH1 ARG A 12 4.551 -9.507 4.984 1.00 0.00 N ATOM 173 NH2 ARG A 12 3.037 -9.262 3.301 1.00 0.00 N ATOM 0 H ARG A 12 5.051 -3.595 2.322 1.00 0.00 H new ATOM 0 HA ARG A 12 7.841 -4.429 1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.271 -5.311 3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.212 -5.926 2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.086 -7.419 1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.111 -6.827 2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.051 -8.956 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.423 -7.649 4.593 1.00 0.00 H new ATOM 0 HE ARG A 12 4.775 -8.001 2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.483 -9.326 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.880 -10.048 5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.803 -8.893 2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.347 -9.801 3.825 1.00 0.00 H new ATOM 187 N SER A 13 5.742 -4.682 -0.495 1.00 0.00 N ATOM 188 CA SER A 13 5.552 -5.081 -1.922 1.00 0.00 C ATOM 189 C SER A 13 6.323 -4.174 -2.885 1.00 0.00 C ATOM 190 O SER A 13 6.540 -3.008 -2.612 1.00 0.00 O ATOM 191 CB SER A 13 4.045 -5.025 -2.240 1.00 0.00 C ATOM 192 OG SER A 13 3.926 -5.416 -3.603 1.00 0.00 O ATOM 0 H SER A 13 5.042 -4.028 -0.145 1.00 0.00 H new ATOM 0 HA SER A 13 5.943 -6.090 -2.057 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.482 -5.695 -1.590 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.649 -4.022 -2.084 1.00 0.00 H new ATOM 0 HG SER A 13 2.982 -5.402 -3.866 1.00 0.00 H new ATOM 198 N ARG A 14 6.703 -4.768 -3.989 1.00 0.00 N ATOM 199 CA ARG A 14 7.464 -4.044 -5.053 1.00 0.00 C ATOM 200 C ARG A 14 6.624 -2.873 -5.576 1.00 0.00 C ATOM 201 O ARG A 14 7.156 -1.890 -6.050 1.00 0.00 O ATOM 202 CB ARG A 14 7.786 -5.050 -6.184 1.00 0.00 C ATOM 203 CG ARG A 14 8.529 -4.385 -7.378 1.00 0.00 C ATOM 204 CD ARG A 14 9.864 -3.740 -6.940 1.00 0.00 C ATOM 205 NE ARG A 14 10.744 -4.789 -6.331 1.00 0.00 N ATOM 206 CZ ARG A 14 11.483 -5.588 -7.062 1.00 0.00 C ATOM 207 NH1 ARG A 14 11.477 -5.500 -8.365 1.00 0.00 N ATOM 208 NH2 ARG A 14 12.221 -6.470 -6.446 1.00 0.00 N ATOM 0 H ARG A 14 6.513 -5.747 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 14 8.395 -3.638 -4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.398 -5.858 -5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.859 -5.499 -6.541 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.722 -5.133 -8.147 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.889 -3.625 -7.826 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.360 -3.286 -7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.677 -2.943 -6.220 1.00 0.00 H new ATOM 0 HE ARG A 14 10.769 -4.884 -5.316 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.892 -4.803 -8.826 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.057 -6.128 -8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.211 -6.522 -5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.808 -7.108 -6.983 1.00 0.00 H new ATOM 222 N GLN A 15 5.328 -3.029 -5.468 1.00 0.00 N ATOM 223 CA GLN A 15 4.373 -1.978 -5.928 1.00 0.00 C ATOM 224 C GLN A 15 4.593 -0.703 -5.095 1.00 0.00 C ATOM 225 O GLN A 15 4.502 0.396 -5.608 1.00 0.00 O ATOM 226 CB GLN A 15 2.943 -2.523 -5.743 1.00 0.00 C ATOM 227 CG GLN A 15 1.896 -1.489 -6.211 1.00 0.00 C ATOM 228 CD GLN A 15 0.489 -2.074 -6.024 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.271 -2.212 -6.962 1.00 0.00 O ATOM 230 NE2 GLN A 15 0.103 -2.432 -4.829 1.00 0.00 N ATOM 0 H GLN A 15 4.885 -3.858 -5.072 1.00 0.00 H new ATOM 0 HA GLN A 15 4.530 -1.730 -6.978 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.826 -3.447 -6.309 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.775 -2.768 -4.694 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.998 -0.566 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.061 -1.235 -7.258 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.733 -2.320 -4.035 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.829 -2.823 -4.690 1.00 0.00 H new ATOM 239 N CYS A 16 4.876 -0.905 -3.832 1.00 0.00 N ATOM 240 CA CYS A 16 5.115 0.237 -2.902 1.00 0.00 C ATOM 241 C CYS A 16 6.548 0.757 -2.851 1.00 0.00 C ATOM 242 O CYS A 16 6.749 1.901 -2.497 1.00 0.00 O ATOM 243 CB CYS A 16 4.725 -0.158 -1.504 1.00 0.00 C ATOM 244 SG CYS A 16 2.978 -0.441 -1.154 1.00 0.00 S ATOM 0 H CYS A 16 4.952 -1.827 -3.402 1.00 0.00 H new ATOM 0 HA CYS A 16 4.503 1.046 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.267 -1.070 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.078 0.620 -0.827 1.00 0.00 H new ATOM 249 N LYS A 17 7.506 -0.071 -3.187 1.00 0.00 N ATOM 250 CA LYS A 17 8.927 0.407 -3.153 1.00 0.00 C ATOM 251 C LYS A 17 9.194 1.721 -3.939 1.00 0.00 C ATOM 252 O LYS A 17 9.903 2.565 -3.428 1.00 0.00 O ATOM 253 CB LYS A 17 9.852 -0.706 -3.699 1.00 0.00 C ATOM 254 CG LYS A 17 9.792 -1.923 -2.742 1.00 0.00 C ATOM 255 CD LYS A 17 10.733 -3.066 -3.203 1.00 0.00 C ATOM 256 CE LYS A 17 12.208 -2.616 -3.218 1.00 0.00 C ATOM 257 NZ LYS A 17 12.623 -2.158 -1.861 1.00 0.00 N ATOM 0 H LYS A 17 7.373 -1.039 -3.478 1.00 0.00 H new ATOM 0 HA LYS A 17 9.138 0.636 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.539 -0.999 -4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.875 -0.340 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.069 -1.608 -1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.768 -2.294 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.620 -3.922 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.443 -3.397 -4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.844 -3.440 -3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.342 -1.809 -3.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.660 -2.084 -1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.202 -1.227 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.297 -2.842 -1.149 1.00 0.00 H new HETATM 271 N HYP A 18 8.650 1.891 -5.130 1.00 0.00 N HETATM 272 CA HYP A 18 8.807 3.153 -5.891 1.00 0.00 C HETATM 273 C HYP A 18 8.205 4.399 -5.203 1.00 0.00 C HETATM 274 O HYP A 18 8.353 5.490 -5.721 1.00 0.00 O HETATM 275 CB HYP A 18 8.170 2.863 -7.253 1.00 0.00 C HETATM 276 CG HYP A 18 7.198 1.776 -6.969 1.00 0.00 C HETATM 277 CD HYP A 18 7.839 0.932 -5.908 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.943 1.007 -8.136 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.457 0.146 -6.342 1.00 0.00 H new HETATM 0 HD22 HYP A 18 7.093 0.441 -5.283 1.00 0.00 H new HETATM 0 HG HYP A 18 6.236 2.173 -6.644 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.302 0.296 -7.926 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.675 3.745 -7.659 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.916 2.551 -7.984 1.00 0.00 H new HETATM 0 HA HYP A 18 9.860 3.424 -5.971 1.00 0.00 H new ATOM 286 N HIS A 19 7.557 4.208 -4.077 1.00 0.00 N ATOM 287 CA HIS A 19 6.946 5.369 -3.350 1.00 0.00 C ATOM 288 C HIS A 19 8.030 6.105 -2.566 1.00 0.00 C ATOM 289 O HIS A 19 9.012 5.511 -2.167 1.00 0.00 O ATOM 290 CB HIS A 19 5.866 4.890 -2.355 1.00 0.00 C ATOM 291 CG HIS A 19 4.685 4.242 -3.088 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.637 3.334 -4.130 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.444 4.473 -2.816 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.386 3.057 -4.440 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.685 3.781 -3.605 1.00 0.00 N flip ATOM 0 H HIS A 19 7.425 3.300 -3.631 1.00 0.00 H new ATOM 0 HA HIS A 19 6.488 6.029 -4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.302 4.174 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.512 5.735 -1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.092 5.143 -2.046 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.023 2.387 -5.206 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.665 3.798 -3.579 1.00 0.00 H new ATOM 303 N ARG A 20 7.818 7.380 -2.366 1.00 0.00 N ATOM 304 CA ARG A 20 8.803 8.217 -1.610 1.00 0.00 C ATOM 305 C ARG A 20 8.863 7.757 -0.141 1.00 0.00 C ATOM 306 O ARG A 20 9.809 8.042 0.566 1.00 0.00 O ATOM 307 CB ARG A 20 8.373 9.707 -1.677 1.00 0.00 C ATOM 308 CG ARG A 20 8.438 10.316 -3.117 1.00 0.00 C ATOM 309 CD ARG A 20 7.523 9.594 -4.128 1.00 0.00 C ATOM 310 NE ARG A 20 7.596 10.327 -5.430 1.00 0.00 N ATOM 311 CZ ARG A 20 7.269 9.751 -6.562 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.871 8.506 -6.590 1.00 0.00 N ATOM 313 NH2 ARG A 20 7.356 10.459 -7.654 1.00 0.00 N ATOM 0 H ARG A 20 6.996 7.884 -2.697 1.00 0.00 H new ATOM 0 HA ARG A 20 9.791 8.104 -2.057 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.355 9.800 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.013 10.291 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.158 11.368 -3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.467 10.275 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.840 8.559 -4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.497 9.570 -3.762 1.00 0.00 H new ATOM 0 HE ARG A 20 7.908 11.298 -5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.812 7.970 -5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.620 8.071 -7.478 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.670 11.428 -7.610 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.110 10.043 -8.552 1.00 0.00 H new ATOM 327 N CYS A 21 7.834 7.051 0.256 1.00 0.00 N ATOM 328 CA CYS A 21 7.723 6.521 1.648 1.00 0.00 C ATOM 329 C CYS A 21 8.481 5.208 1.854 1.00 0.00 C ATOM 330 O CYS A 21 8.893 4.894 2.955 1.00 0.00 O ATOM 331 CB CYS A 21 6.288 6.287 1.954 1.00 0.00 C ATOM 332 SG CYS A 21 5.203 7.722 1.835 1.00 0.00 S ATOM 0 H CYS A 21 7.045 6.814 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 21 8.168 7.263 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.915 5.518 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.215 5.885 2.965 1.00 0.00 H new HETATM 337 N CY3 A 22 8.636 4.488 0.772 1.00 0.00 N HETATM 338 CA CY3 A 22 9.343 3.174 0.800 1.00 0.00 C HETATM 339 C CY3 A 22 10.301 3.064 -0.381 1.00 0.00 C HETATM 340 O CY3 A 22 10.619 1.998 -0.866 1.00 0.00 O HETATM 341 CB CY3 A 22 8.219 2.119 0.806 1.00 0.00 C HETATM 342 SG CY3 A 22 7.237 2.217 2.325 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.781 4.177 -0.859 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.426 4.157 -1.649 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.512 5.069 -0.443 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.572 2.268 -0.059 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.651 1.123 0.713 1.00 0.00 H new HETATM 0 HA CY3 A 22 9.979 3.037 1.674 1.00 0.00 H new HETATM 0 H CY3 A 22 8.831 5.157 0.027 1.00 0.00 H new TER 350 CY3 A 22