USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -104:sc= 0.112 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0236 USER MOD Single : A 3 SER OG : rot -39:sc= -1.83! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.0958 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 168:sc= 0 (180deg=-0.136) USER MOD Single : A 20 SER OG : rot -139:sc= -3.17! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.172 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.399 3.636 16.177 1.00 0.00 N ATOM 2 CA SER A 1 -12.171 3.254 16.933 1.00 0.00 C ATOM 3 C SER A 1 -11.784 1.805 16.604 1.00 0.00 C ATOM 4 O SER A 1 -12.533 1.096 15.960 1.00 0.00 O ATOM 5 CB SER A 1 -12.430 3.384 18.448 1.00 0.00 C ATOM 6 OG SER A 1 -11.133 3.483 19.022 1.00 0.00 O ATOM 0 H1 SER A 1 -13.138 4.249 15.378 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.866 2.779 15.818 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.050 4.147 16.807 1.00 0.00 H new ATOM 0 HA SER A 1 -11.357 3.919 16.645 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.033 4.264 18.674 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.970 2.520 18.834 1.00 0.00 H new ATOM 0 HG SER A 1 -11.212 3.571 19.995 1.00 0.00 H new ATOM 14 N CYS A 2 -10.616 1.433 17.073 1.00 0.00 N ATOM 15 CA CYS A 2 -10.029 0.065 16.876 1.00 0.00 C ATOM 16 C CYS A 2 -9.928 -0.390 15.409 1.00 0.00 C ATOM 17 O CYS A 2 -10.552 0.154 14.518 1.00 0.00 O ATOM 18 CB CYS A 2 -10.877 -0.952 17.685 1.00 0.00 C ATOM 19 SG CYS A 2 -12.505 -1.443 17.064 1.00 0.00 S ATOM 0 H CYS A 2 -10.015 2.056 17.613 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.999 0.112 17.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.282 -1.859 17.796 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.019 -0.539 18.684 1.00 0.00 H new ATOM 24 N SER A 3 -9.116 -1.396 15.222 1.00 0.00 N ATOM 25 CA SER A 3 -8.873 -1.988 13.876 1.00 0.00 C ATOM 26 C SER A 3 -9.854 -3.167 13.673 1.00 0.00 C ATOM 27 O SER A 3 -9.648 -4.262 14.155 1.00 0.00 O ATOM 28 CB SER A 3 -7.350 -2.354 13.904 1.00 0.00 C ATOM 29 OG SER A 3 -7.132 -3.583 13.241 1.00 0.00 O ATOM 0 H SER A 3 -8.594 -1.846 15.974 1.00 0.00 H new ATOM 0 HA SER A 3 -9.063 -1.340 13.020 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.770 -1.566 13.424 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.004 -2.422 14.935 1.00 0.00 H new ATOM 0 HG SER A 3 -7.860 -4.203 13.454 1.00 0.00 H new ATOM 35 N GLY A 4 -10.920 -2.904 12.958 1.00 0.00 N ATOM 36 CA GLY A 4 -11.946 -3.951 12.687 1.00 0.00 C ATOM 37 C GLY A 4 -11.453 -4.926 11.608 1.00 0.00 C ATOM 38 O GLY A 4 -10.315 -4.853 11.189 1.00 0.00 O ATOM 0 H GLY A 4 -11.123 -1.993 12.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.167 -4.497 13.604 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.875 -3.482 12.363 1.00 0.00 H new ATOM 42 N ARG A 5 -12.311 -5.818 11.180 1.00 0.00 N ATOM 43 CA ARG A 5 -11.928 -6.815 10.135 1.00 0.00 C ATOM 44 C ARG A 5 -11.075 -6.286 8.971 1.00 0.00 C ATOM 45 O ARG A 5 -11.446 -5.366 8.269 1.00 0.00 O ATOM 46 CB ARG A 5 -13.219 -7.455 9.571 1.00 0.00 C ATOM 47 CG ARG A 5 -13.646 -8.613 10.504 1.00 0.00 C ATOM 48 CD ARG A 5 -14.576 -9.589 9.761 1.00 0.00 C ATOM 49 NE ARG A 5 -13.786 -10.811 9.394 1.00 0.00 N ATOM 50 CZ ARG A 5 -13.460 -11.718 10.285 1.00 0.00 C ATOM 51 NH1 ARG A 5 -13.825 -11.582 11.532 1.00 0.00 N ATOM 52 NH2 ARG A 5 -12.769 -12.752 9.892 1.00 0.00 N ATOM 0 H ARG A 5 -13.271 -5.898 11.514 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.284 -7.533 10.643 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.012 -6.710 9.505 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.046 -7.827 8.561 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.764 -9.144 10.862 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.155 -8.213 11.381 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.423 -9.860 10.392 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.983 -9.118 8.866 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.494 -10.940 8.425 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.367 -10.767 11.819 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.568 -12.291 12.219 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.496 -12.841 8.913 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.502 -13.472 10.563 1.00 0.00 H new ATOM 66 N ASP A 6 -9.942 -6.934 8.858 1.00 0.00 N ATOM 67 CA ASP A 6 -8.887 -6.675 7.824 1.00 0.00 C ATOM 68 C ASP A 6 -7.912 -5.531 8.128 1.00 0.00 C ATOM 69 O ASP A 6 -7.012 -5.280 7.350 1.00 0.00 O ATOM 70 CB ASP A 6 -9.560 -6.393 6.454 1.00 0.00 C ATOM 71 CG ASP A 6 -8.663 -6.951 5.333 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.799 -8.136 5.071 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.893 -6.167 4.804 1.00 0.00 O ATOM 0 H ASP A 6 -9.689 -7.691 9.493 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.284 -7.583 7.818 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.545 -6.858 6.415 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.708 -5.321 6.320 1.00 0.00 H new ATOM 78 N SER A 7 -8.094 -4.865 9.235 1.00 0.00 N ATOM 79 CA SER A 7 -7.172 -3.735 9.591 1.00 0.00 C ATOM 80 C SER A 7 -5.860 -4.283 10.180 1.00 0.00 C ATOM 81 O SER A 7 -5.847 -5.362 10.741 1.00 0.00 O ATOM 82 CB SER A 7 -7.899 -2.838 10.601 1.00 0.00 C ATOM 83 OG SER A 7 -8.856 -2.145 9.814 1.00 0.00 O ATOM 0 H SER A 7 -8.836 -5.049 9.910 1.00 0.00 H new ATOM 0 HA SER A 7 -6.912 -3.157 8.704 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.376 -3.425 11.386 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.211 -2.150 11.092 1.00 0.00 H new ATOM 0 HG SER A 7 -9.375 -1.542 10.386 1.00 0.00 H new ATOM 89 N ARG A 8 -4.799 -3.521 10.029 1.00 0.00 N ATOM 90 CA ARG A 8 -3.449 -3.927 10.550 1.00 0.00 C ATOM 91 C ARG A 8 -3.494 -4.309 12.038 1.00 0.00 C ATOM 92 O ARG A 8 -4.082 -3.612 12.840 1.00 0.00 O ATOM 93 CB ARG A 8 -2.458 -2.751 10.313 1.00 0.00 C ATOM 94 CG ARG A 8 -2.829 -1.499 11.155 1.00 0.00 C ATOM 95 CD ARG A 8 -1.930 -1.430 12.409 1.00 0.00 C ATOM 96 NE ARG A 8 -0.648 -0.758 12.027 1.00 0.00 N ATOM 97 CZ ARG A 8 0.415 -0.817 12.793 1.00 0.00 C ATOM 98 NH1 ARG A 8 0.392 -1.471 13.924 1.00 0.00 N ATOM 99 NH2 ARG A 8 1.492 -0.203 12.387 1.00 0.00 N ATOM 0 H ARG A 8 -4.812 -2.617 9.557 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.117 -4.816 10.014 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.447 -3.072 10.566 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.453 -2.488 9.255 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.705 -0.596 10.557 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.878 -1.544 11.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.428 -0.875 13.204 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.735 -2.431 12.793 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.600 -0.241 11.149 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.461 -1.945 14.222 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.227 -1.508 14.509 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.488 0.301 11.500 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.338 -0.227 12.956 1.00 0.00 H new ATOM 113 N CYS A 9 -2.886 -5.429 12.345 1.00 0.00 N ATOM 114 CA CYS A 9 -2.838 -5.947 13.741 1.00 0.00 C ATOM 115 C CYS A 9 -1.722 -6.995 13.938 1.00 0.00 C ATOM 116 O CYS A 9 -1.050 -7.334 12.983 1.00 0.00 O ATOM 117 CB CYS A 9 -4.153 -6.566 13.979 1.00 0.00 C ATOM 118 SG CYS A 9 -4.864 -7.365 12.518 1.00 0.00 S ATOM 0 H CYS A 9 -2.409 -6.019 11.664 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.620 -5.138 14.438 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.057 -7.305 14.774 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.844 -5.802 14.335 1.00 0.00 H new HETATM 123 N HYP A 10 -1.534 -7.482 15.153 1.00 0.00 N HETATM 124 CA HYP A 10 -2.150 -7.033 16.448 1.00 0.00 C HETATM 125 C HYP A 10 -1.131 -6.119 17.192 1.00 0.00 C HETATM 126 O HYP A 10 -0.096 -5.830 16.619 1.00 0.00 O HETATM 127 CB HYP A 10 -2.417 -8.314 17.187 1.00 0.00 C HETATM 128 CG HYP A 10 -1.406 -9.351 16.578 1.00 0.00 C HETATM 129 CD HYP A 10 -0.682 -8.671 15.390 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.212 -10.373 16.004 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.634 -9.320 14.516 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.343 -8.396 15.640 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.699 -9.714 17.324 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.636 -11.057 15.602 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.260 -8.192 18.259 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.448 -8.641 17.051 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.065 -6.450 16.337 1.00 0.00 H new HETATM 138 N HYP A 11 -1.401 -5.675 18.410 1.00 0.00 N HETATM 139 CA HYP A 11 -2.645 -5.868 19.226 1.00 0.00 C HETATM 140 C HYP A 11 -3.517 -4.627 18.985 1.00 0.00 C HETATM 141 O HYP A 11 -4.013 -4.004 19.903 1.00 0.00 O HETATM 142 CB HYP A 11 -2.144 -5.985 20.663 1.00 0.00 C HETATM 143 CG HYP A 11 -0.749 -5.289 20.651 1.00 0.00 C HETATM 144 CD HYP A 11 -0.413 -4.891 19.195 1.00 0.00 C HETATM 145 OD1 HYP A 11 0.181 -6.314 20.974 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.612 -5.149 18.930 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.524 -3.819 19.032 1.00 0.00 H new HETATM 0 HG HYP A 11 -0.727 -4.428 21.319 1.00 0.00 H new HETATM 0 HD1 HYP A 11 1.088 -5.942 20.982 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -2.824 -5.497 21.361 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.064 -7.027 20.971 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.246 -6.744 18.981 1.00 0.00 H new ATOM 153 N VAL A 12 -3.665 -4.321 17.727 1.00 0.00 N ATOM 154 CA VAL A 12 -4.474 -3.136 17.315 1.00 0.00 C ATOM 155 C VAL A 12 -5.948 -3.448 17.085 1.00 0.00 C ATOM 156 O VAL A 12 -6.803 -2.619 17.337 1.00 0.00 O ATOM 157 CB VAL A 12 -3.896 -2.540 16.013 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.464 -1.114 15.784 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.356 -2.448 16.098 1.00 0.00 C ATOM 0 H VAL A 12 -3.255 -4.847 16.955 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.415 -2.430 18.143 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.178 -3.192 15.187 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.051 -0.701 14.864 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.550 -1.163 15.704 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.191 -0.474 16.623 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.965 -2.026 15.172 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.075 -1.809 16.935 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.940 -3.444 16.247 1.00 0.00 H new ATOM 169 N CYS A 13 -6.209 -4.636 16.607 1.00 0.00 N ATOM 170 CA CYS A 13 -7.619 -5.018 16.342 1.00 0.00 C ATOM 171 C CYS A 13 -8.610 -4.872 17.488 1.00 0.00 C ATOM 172 O CYS A 13 -8.276 -4.830 18.656 1.00 0.00 O ATOM 173 CB CYS A 13 -7.679 -6.456 15.874 1.00 0.00 C ATOM 174 SG CYS A 13 -6.897 -6.832 14.294 1.00 0.00 S ATOM 0 H CYS A 13 -5.512 -5.349 16.392 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.933 -4.295 15.589 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.217 -7.081 16.638 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.727 -6.749 15.812 1.00 0.00 H new ATOM 179 N CYS A 14 -9.829 -4.805 17.031 1.00 0.00 N ATOM 180 CA CYS A 14 -11.023 -4.663 17.899 1.00 0.00 C ATOM 181 C CYS A 14 -11.200 -5.908 18.779 1.00 0.00 C ATOM 182 O CYS A 14 -10.567 -6.921 18.556 1.00 0.00 O ATOM 183 CB CYS A 14 -12.215 -4.448 16.967 1.00 0.00 C ATOM 184 SG CYS A 14 -12.122 -3.020 15.861 1.00 0.00 S ATOM 0 H CYS A 14 -10.052 -4.846 16.036 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.924 -3.820 18.583 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.339 -5.344 16.359 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.113 -4.350 17.577 1.00 0.00 H new ATOM 189 N MET A 15 -12.062 -5.789 19.758 1.00 0.00 N ATOM 190 CA MET A 15 -12.329 -6.923 20.689 1.00 0.00 C ATOM 191 C MET A 15 -13.044 -8.052 19.930 1.00 0.00 C ATOM 192 O MET A 15 -14.214 -7.947 19.616 1.00 0.00 O ATOM 193 CB MET A 15 -13.196 -6.396 21.856 1.00 0.00 C ATOM 194 CG MET A 15 -13.348 -7.474 22.948 1.00 0.00 C ATOM 195 SD MET A 15 -13.504 -6.892 24.656 1.00 0.00 S ATOM 196 CE MET A 15 -15.293 -6.617 24.673 1.00 0.00 C ATOM 0 H MET A 15 -12.597 -4.943 19.952 1.00 0.00 H new ATOM 0 HA MET A 15 -11.398 -7.326 21.088 1.00 0.00 H new ATOM 0 HB2 MET A 15 -12.739 -5.502 22.281 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.179 -6.106 21.484 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.227 -8.074 22.712 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.485 -8.137 22.893 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.595 -6.251 25.654 1.00 0.00 H new ATOM 0 HE2 MET A 15 -15.555 -5.880 23.914 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.807 -7.554 24.461 1.00 0.00 H new ATOM 206 N GLY A 16 -12.301 -9.098 19.663 1.00 0.00 N ATOM 207 CA GLY A 16 -12.846 -10.281 18.929 1.00 0.00 C ATOM 208 C GLY A 16 -12.038 -10.517 17.648 1.00 0.00 C ATOM 209 O GLY A 16 -12.226 -11.517 16.987 1.00 0.00 O ATOM 0 H GLY A 16 -11.320 -9.182 19.929 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.803 -11.166 19.564 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.895 -10.116 18.683 1.00 0.00 H new ATOM 213 N LEU A 17 -11.170 -9.582 17.346 1.00 0.00 N ATOM 214 CA LEU A 17 -10.296 -9.635 16.143 1.00 0.00 C ATOM 215 C LEU A 17 -8.807 -9.700 16.553 1.00 0.00 C ATOM 216 O LEU A 17 -8.410 -9.078 17.520 1.00 0.00 O ATOM 217 CB LEU A 17 -10.553 -8.373 15.325 1.00 0.00 C ATOM 218 CG LEU A 17 -11.852 -8.451 14.496 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.220 -7.036 14.017 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.626 -9.320 13.257 1.00 0.00 C ATOM 0 H LEU A 17 -11.030 -8.748 17.916 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.521 -10.527 15.559 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.607 -7.516 15.996 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.710 -8.202 14.656 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.644 -8.876 15.112 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.137 -7.078 13.429 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.371 -6.388 14.880 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.413 -6.639 13.402 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.547 -9.371 12.676 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.835 -8.884 12.646 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.335 -10.324 13.565 1.00 0.00 H new ATOM 232 N MET A 18 -8.044 -10.455 15.799 1.00 0.00 N ATOM 233 CA MET A 18 -6.573 -10.623 16.048 1.00 0.00 C ATOM 234 C MET A 18 -5.925 -10.357 14.678 1.00 0.00 C ATOM 235 O MET A 18 -6.272 -9.363 14.081 1.00 0.00 O ATOM 236 CB MET A 18 -6.290 -12.068 16.559 1.00 0.00 C ATOM 237 CG MET A 18 -6.705 -13.148 15.543 1.00 0.00 C ATOM 238 SD MET A 18 -5.490 -14.440 15.175 1.00 0.00 S ATOM 239 CE MET A 18 -5.670 -15.407 16.696 1.00 0.00 C ATOM 0 H MET A 18 -8.390 -10.979 14.995 1.00 0.00 H new ATOM 0 HA MET A 18 -6.178 -9.951 16.810 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.227 -12.170 16.778 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.825 -12.230 17.495 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.611 -13.630 15.911 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.966 -12.652 14.608 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.163 -16.365 16.580 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.227 -14.861 17.529 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.728 -15.578 16.895 1.00 0.00 H new ATOM 249 N CYS A 19 -5.030 -11.181 14.183 1.00 0.00 N ATOM 250 CA CYS A 19 -4.434 -10.874 12.842 1.00 0.00 C ATOM 251 C CYS A 19 -3.895 -12.048 12.031 1.00 0.00 C ATOM 252 O CYS A 19 -3.067 -12.816 12.482 1.00 0.00 O ATOM 253 CB CYS A 19 -3.316 -9.856 13.035 1.00 0.00 C ATOM 254 SG CYS A 19 -3.336 -8.498 11.847 1.00 0.00 S ATOM 0 H CYS A 19 -4.693 -12.031 14.635 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.270 -10.502 12.249 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.385 -9.444 14.042 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.357 -10.369 12.966 1.00 0.00 H new ATOM 259 N SER A 20 -4.419 -12.120 10.834 1.00 0.00 N ATOM 260 CA SER A 20 -4.043 -13.169 9.854 1.00 0.00 C ATOM 261 C SER A 20 -2.878 -12.567 9.054 1.00 0.00 C ATOM 262 O SER A 20 -3.003 -12.243 7.890 1.00 0.00 O ATOM 263 CB SER A 20 -5.254 -13.473 8.940 1.00 0.00 C ATOM 264 OG SER A 20 -5.935 -14.515 9.618 1.00 0.00 O ATOM 0 H SER A 20 -5.120 -11.465 10.488 1.00 0.00 H new ATOM 0 HA SER A 20 -3.754 -14.109 10.324 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.889 -12.596 8.813 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.936 -13.784 7.945 1.00 0.00 H new ATOM 0 HG SER A 20 -6.244 -15.181 8.969 1.00 0.00 H new ATOM 270 N ARG A 21 -1.781 -12.444 9.761 1.00 0.00 N ATOM 271 CA ARG A 21 -0.486 -11.891 9.253 1.00 0.00 C ATOM 272 C ARG A 21 -0.498 -10.367 9.013 1.00 0.00 C ATOM 273 O ARG A 21 0.459 -9.847 8.472 1.00 0.00 O ATOM 274 CB ARG A 21 -0.094 -12.680 7.935 1.00 0.00 C ATOM 275 CG ARG A 21 -0.505 -11.967 6.608 1.00 0.00 C ATOM 276 CD ARG A 21 -1.086 -12.991 5.593 1.00 0.00 C ATOM 277 NE ARG A 21 -0.223 -13.022 4.369 1.00 0.00 N ATOM 278 CZ ARG A 21 -0.283 -12.085 3.456 1.00 0.00 C ATOM 279 NH1 ARG A 21 -1.105 -11.077 3.589 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.499 -12.193 2.418 1.00 0.00 N ATOM 0 H ARG A 21 -1.732 -12.726 10.740 1.00 0.00 H new ATOM 0 HA ARG A 21 0.265 -12.036 10.030 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.984 -12.839 7.929 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.561 -13.665 7.963 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.245 -11.195 6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.361 -11.468 6.174 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.131 -13.982 6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.106 -12.716 5.325 1.00 0.00 H new ATOM 0 HE ARG A 21 0.430 -13.795 4.243 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.707 -11.015 4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.144 -10.353 2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.131 -12.989 2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.478 -11.481 1.688 1.00 0.00 H new ATOM 294 N GLY A 22 -1.555 -9.691 9.411 1.00 0.00 N ATOM 295 CA GLY A 22 -1.607 -8.202 9.196 1.00 0.00 C ATOM 296 C GLY A 22 -2.996 -7.684 8.809 1.00 0.00 C ATOM 297 O GLY A 22 -3.128 -6.560 8.364 1.00 0.00 O ATOM 0 H GLY A 22 -2.372 -10.096 9.868 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.283 -7.701 10.108 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.897 -7.932 8.414 1.00 0.00 H new ATOM 301 N LYS A 23 -3.988 -8.516 8.986 1.00 0.00 N ATOM 302 CA LYS A 23 -5.397 -8.140 8.650 1.00 0.00 C ATOM 303 C LYS A 23 -6.265 -8.764 9.738 1.00 0.00 C ATOM 304 O LYS A 23 -6.122 -9.940 10.003 1.00 0.00 O ATOM 305 CB LYS A 23 -5.753 -8.716 7.272 1.00 0.00 C ATOM 306 CG LYS A 23 -5.136 -7.834 6.165 1.00 0.00 C ATOM 307 CD LYS A 23 -5.428 -8.443 4.770 1.00 0.00 C ATOM 308 CE LYS A 23 -4.225 -9.285 4.311 1.00 0.00 C ATOM 309 NZ LYS A 23 -4.451 -9.777 2.924 1.00 0.00 N ATOM 0 H LYS A 23 -3.881 -9.460 9.357 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.544 -7.061 8.608 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.381 -9.737 7.187 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.836 -8.760 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.546 -6.826 6.223 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.060 -7.750 6.315 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.323 -9.063 4.813 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.625 -7.649 4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.315 -8.686 4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.081 -10.128 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.635 -10.345 2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.310 -10.363 2.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.567 -8.966 2.283 1.00 0.00 H new ATOM 323 N CYS A 24 -7.132 -7.991 10.343 1.00 0.00 N ATOM 324 CA CYS A 24 -7.989 -8.570 11.414 1.00 0.00 C ATOM 325 C CYS A 24 -8.913 -9.667 10.916 1.00 0.00 C ATOM 326 O CYS A 24 -9.467 -9.620 9.835 1.00 0.00 O ATOM 327 CB CYS A 24 -8.838 -7.476 12.059 1.00 0.00 C ATOM 328 SG CYS A 24 -7.976 -6.061 12.773 1.00 0.00 S ATOM 0 H CYS A 24 -7.280 -7.002 10.144 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.306 -9.014 12.139 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.532 -7.102 11.306 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.438 -7.936 12.845 1.00 0.00 H new ATOM 333 N VAL A 25 -9.021 -10.630 11.785 1.00 0.00 N ATOM 334 CA VAL A 25 -9.854 -11.830 11.561 1.00 0.00 C ATOM 335 C VAL A 25 -10.311 -12.286 12.939 1.00 0.00 C ATOM 336 O VAL A 25 -9.587 -12.145 13.906 1.00 0.00 O ATOM 337 CB VAL A 25 -9.021 -12.936 10.914 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.962 -12.739 9.386 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.586 -12.960 11.510 1.00 0.00 C ATOM 0 H VAL A 25 -8.539 -10.627 12.684 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.694 -11.610 10.902 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.498 -13.893 11.125 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.365 -13.534 8.939 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.972 -12.769 8.976 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.507 -11.774 9.161 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.009 -13.754 11.037 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.101 -12.001 11.329 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.641 -13.142 12.583 1.00 0.00 H new ATOM 349 N SER A 26 -11.502 -12.807 12.970 1.00 0.00 N ATOM 350 CA SER A 26 -12.091 -13.306 14.239 1.00 0.00 C ATOM 351 C SER A 26 -11.165 -14.306 14.926 1.00 0.00 C ATOM 352 O SER A 26 -10.614 -15.181 14.291 1.00 0.00 O ATOM 353 CB SER A 26 -13.433 -13.979 13.950 1.00 0.00 C ATOM 354 OG SER A 26 -13.803 -14.554 15.195 1.00 0.00 O ATOM 0 H SER A 26 -12.104 -12.910 12.153 1.00 0.00 H new ATOM 0 HA SER A 26 -12.232 -12.454 14.904 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.175 -13.258 13.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.340 -14.737 13.172 1.00 0.00 H new ATOM 0 HG SER A 26 -14.665 -15.011 15.101 1.00 0.00 H new ATOM 360 N ILE A 27 -11.045 -14.123 16.213 1.00 0.00 N ATOM 361 CA ILE A 27 -10.178 -15.015 17.043 1.00 0.00 C ATOM 362 C ILE A 27 -10.603 -16.483 16.893 1.00 0.00 C ATOM 363 O ILE A 27 -9.827 -17.383 17.149 1.00 0.00 O ATOM 364 CB ILE A 27 -10.258 -14.619 18.561 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.554 -13.907 19.006 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.106 -13.664 18.886 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.784 -14.704 18.630 1.00 0.00 C ATOM 0 H ILE A 27 -11.517 -13.384 16.734 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.154 -14.894 16.689 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.217 -15.570 19.093 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.534 -13.755 20.085 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.604 -12.920 18.546 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.152 -13.383 19.938 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.156 -14.158 18.684 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.189 -12.770 18.268 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.677 -14.172 18.959 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.817 -14.834 17.548 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.746 -15.681 19.112 1.00 0.00 H new ATOM 379 N TYR A 28 -11.831 -16.664 16.474 1.00 0.00 N ATOM 380 CA TYR A 28 -12.390 -18.035 16.278 1.00 0.00 C ATOM 381 C TYR A 28 -11.997 -18.521 14.882 1.00 0.00 C ATOM 382 O TYR A 28 -11.493 -19.616 14.725 1.00 0.00 O ATOM 383 CB TYR A 28 -13.922 -17.992 16.394 1.00 0.00 C ATOM 384 CG TYR A 28 -14.359 -17.492 17.781 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.845 -18.049 18.940 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.276 -16.464 17.886 1.00 0.00 C ATOM 387 CE1 TYR A 28 -14.242 -17.584 20.176 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.673 -16.002 19.122 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.158 -16.559 20.275 1.00 0.00 C ATOM 390 OH TYR A 28 -15.555 -16.093 21.511 1.00 0.00 O ATOM 0 H TYR A 28 -12.479 -15.907 16.256 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.997 -18.711 17.037 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.330 -17.338 15.623 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.331 -18.987 16.217 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.128 -18.854 18.875 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.685 -16.019 16.991 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.832 -18.026 21.072 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.392 -15.199 19.189 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.204 -15.368 21.394 1.00 0.00 H new ATOM 400 N GLY A 29 -12.248 -17.672 13.914 1.00 0.00 N ATOM 401 CA GLY A 29 -11.921 -17.996 12.493 1.00 0.00 C ATOM 402 C GLY A 29 -10.444 -18.384 12.363 1.00 0.00 C ATOM 403 O GLY A 29 -10.103 -19.393 11.779 1.00 0.00 O ATOM 0 H GLY A 29 -12.672 -16.755 14.053 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.551 -18.815 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.136 -17.136 11.858 1.00 0.00 H new ATOM 407 N GLU A 30 -9.627 -17.539 12.932 1.00 0.00 N ATOM 408 CA GLU A 30 -8.150 -17.711 12.937 1.00 0.00 C ATOM 409 C GLU A 30 -7.641 -17.372 14.351 1.00 0.00 C ATOM 410 O GLU A 30 -8.089 -16.356 14.860 1.00 0.00 O ATOM 411 CB GLU A 30 -7.557 -16.756 11.905 1.00 0.00 C ATOM 412 CG GLU A 30 -7.755 -17.317 10.473 1.00 0.00 C ATOM 413 CD GLU A 30 -8.788 -16.469 9.703 1.00 0.00 C ATOM 414 OE1 GLU A 30 -9.908 -16.375 10.182 1.00 0.00 O ATOM 415 OE2 GLU A 30 -8.394 -15.958 8.668 1.00 0.00 O ATOM 416 OXT GLU A 30 -6.837 -18.143 14.847 1.00 0.00 O ATOM 0 H GLU A 30 -9.943 -16.698 13.415 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.859 -18.731 12.684 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.033 -15.779 11.989 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.495 -16.611 12.102 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.804 -17.316 9.940 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.091 -18.353 10.524 1.00 0.00 H new TER 423 GLU A 30