USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 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+ 141:sc= 0.0462 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -168:sc= 0.247 USER MOD Single : A 7 SER OG : rot 94:sc= 0.0991 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.194 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 -119:sc= -0.0101 (180deg=-0.52) USER MOD Single : A 20 SER OG : rot 6:sc= -2.51! USER MOD Single : A 23 LYS NZ :NH3+ -160:sc=-0.00996 (180deg=-0.203) USER MOD Single : A 26 SER OG : rot 180:sc= 0.21 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.715 4.024 18.679 1.00 0.00 N ATOM 2 CA SER A 1 -11.344 3.484 17.340 1.00 0.00 C ATOM 3 C SER A 1 -10.582 2.165 17.507 1.00 0.00 C ATOM 4 O SER A 1 -9.867 1.976 18.472 1.00 0.00 O ATOM 5 CB SER A 1 -10.451 4.488 16.593 1.00 0.00 C ATOM 6 OG SER A 1 -11.308 5.597 16.355 1.00 0.00 O ATOM 0 H1 SER A 1 -11.603 5.058 18.679 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.705 3.783 18.889 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.096 3.609 19.404 1.00 0.00 H new ATOM 0 HA SER A 1 -12.256 3.314 16.767 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.585 4.773 17.190 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.072 4.069 15.661 1.00 0.00 H new ATOM 0 HG SER A 1 -10.814 6.296 15.878 1.00 0.00 H new ATOM 14 N CYS A 2 -10.767 1.292 16.548 1.00 0.00 N ATOM 15 CA CYS A 2 -10.094 -0.044 16.567 1.00 0.00 C ATOM 16 C CYS A 2 -9.984 -0.597 15.140 1.00 0.00 C ATOM 17 O CYS A 2 -10.700 -0.175 14.251 1.00 0.00 O ATOM 18 CB CYS A 2 -10.915 -1.007 17.434 1.00 0.00 C ATOM 19 SG CYS A 2 -12.588 -1.406 16.867 1.00 0.00 S ATOM 0 H CYS A 2 -11.367 1.452 15.739 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.091 0.060 16.981 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.357 -1.939 17.525 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.990 -0.581 18.435 1.00 0.00 H new ATOM 24 N SER A 3 -9.086 -1.534 14.969 1.00 0.00 N ATOM 25 CA SER A 3 -8.866 -2.167 13.636 1.00 0.00 C ATOM 26 C SER A 3 -9.938 -3.262 13.443 1.00 0.00 C ATOM 27 O SER A 3 -9.843 -4.334 14.005 1.00 0.00 O ATOM 28 CB SER A 3 -7.427 -2.757 13.626 1.00 0.00 C ATOM 29 OG SER A 3 -6.584 -1.757 13.073 1.00 0.00 O ATOM 0 H SER A 3 -8.486 -1.892 15.712 1.00 0.00 H new ATOM 0 HA SER A 3 -8.956 -1.453 12.817 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.108 -3.018 14.635 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.386 -3.670 13.032 1.00 0.00 H new ATOM 0 HG SER A 3 -5.706 -2.143 12.873 1.00 0.00 H new ATOM 35 N GLY A 4 -10.946 -2.972 12.659 1.00 0.00 N ATOM 36 CA GLY A 4 -12.027 -3.969 12.412 1.00 0.00 C ATOM 37 C GLY A 4 -11.531 -4.981 11.365 1.00 0.00 C ATOM 38 O GLY A 4 -10.391 -4.913 10.951 1.00 0.00 O ATOM 0 H GLY A 4 -11.065 -2.081 12.177 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.289 -4.480 13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.929 -3.469 12.058 1.00 0.00 H new ATOM 42 N ARG A 5 -12.379 -5.890 10.958 1.00 0.00 N ATOM 43 CA ARG A 5 -11.984 -6.919 9.946 1.00 0.00 C ATOM 44 C ARG A 5 -11.099 -6.425 8.786 1.00 0.00 C ATOM 45 O ARG A 5 -11.449 -5.526 8.047 1.00 0.00 O ATOM 46 CB ARG A 5 -13.272 -7.546 9.378 1.00 0.00 C ATOM 47 CG ARG A 5 -13.791 -8.614 10.370 1.00 0.00 C ATOM 48 CD ARG A 5 -15.122 -9.194 9.878 1.00 0.00 C ATOM 49 NE ARG A 5 -16.178 -8.130 9.908 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.556 -7.478 8.834 1.00 0.00 C ATOM 51 NH1 ARG A 5 -16.020 -7.725 7.667 1.00 0.00 N ATOM 52 NH2 ARG A 5 -17.489 -6.577 8.968 1.00 0.00 N ATOM 0 H ARG A 5 -13.341 -5.965 11.288 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.358 -7.636 10.477 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.029 -6.777 9.223 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.074 -7.999 8.407 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.055 -9.411 10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.922 -8.170 11.357 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.009 -9.580 8.865 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.419 -10.033 10.507 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.620 -7.904 10.799 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.294 -8.436 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.328 -7.207 6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.899 -6.400 9.885 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.809 -6.050 8.156 1.00 0.00 H new ATOM 66 N ASP A 6 -9.964 -7.078 8.719 1.00 0.00 N ATOM 67 CA ASP A 6 -8.882 -6.850 7.703 1.00 0.00 C ATOM 68 C ASP A 6 -7.928 -5.682 7.981 1.00 0.00 C ATOM 69 O ASP A 6 -7.030 -5.428 7.200 1.00 0.00 O ATOM 70 CB ASP A 6 -9.520 -6.639 6.306 1.00 0.00 C ATOM 71 CG ASP A 6 -8.575 -7.211 5.230 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.606 -8.421 5.069 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.874 -6.413 4.630 1.00 0.00 O ATOM 0 H ASP A 6 -9.728 -7.817 9.381 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.268 -7.749 7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.490 -7.134 6.257 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.694 -5.578 6.128 1.00 0.00 H new ATOM 78 N SER A 7 -8.130 -5.001 9.076 1.00 0.00 N ATOM 79 CA SER A 7 -7.240 -3.844 9.425 1.00 0.00 C ATOM 80 C SER A 7 -5.917 -4.348 10.034 1.00 0.00 C ATOM 81 O SER A 7 -5.878 -5.420 10.605 1.00 0.00 O ATOM 82 CB SER A 7 -7.993 -2.960 10.418 1.00 0.00 C ATOM 83 OG SER A 7 -9.101 -2.475 9.676 1.00 0.00 O ATOM 0 H SER A 7 -8.873 -5.192 9.748 1.00 0.00 H new ATOM 0 HA SER A 7 -6.990 -3.273 8.531 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.315 -3.526 11.292 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.367 -2.144 10.780 1.00 0.00 H new ATOM 0 HG SER A 7 -9.876 -3.054 9.830 1.00 0.00 H new ATOM 89 N ARG A 8 -4.876 -3.557 9.891 1.00 0.00 N ATOM 90 CA ARG A 8 -3.525 -3.923 10.433 1.00 0.00 C ATOM 91 C ARG A 8 -3.583 -4.254 11.934 1.00 0.00 C ATOM 92 O ARG A 8 -4.160 -3.506 12.697 1.00 0.00 O ATOM 93 CB ARG A 8 -2.555 -2.738 10.167 1.00 0.00 C ATOM 94 CG ARG A 8 -3.008 -1.437 10.891 1.00 0.00 C ATOM 95 CD ARG A 8 -2.306 -1.307 12.269 1.00 0.00 C ATOM 96 NE ARG A 8 -1.558 -0.013 12.315 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.148 1.121 12.601 1.00 0.00 C ATOM 98 NH1 ARG A 8 -3.428 1.168 12.862 1.00 0.00 N ATOM 99 NH2 ARG A 8 -1.413 2.198 12.617 1.00 0.00 N ATOM 0 H ARG A 8 -4.907 -2.657 9.412 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.169 -4.821 9.929 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.553 -3.008 10.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.495 -2.553 9.094 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.773 -0.570 10.274 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.089 -1.448 11.027 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.043 -1.345 13.072 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.623 -2.142 12.424 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.557 -0.013 12.118 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.984 0.313 12.845 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.871 2.060 13.083 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.416 2.138 12.411 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.835 3.100 12.835 1.00 0.00 H new ATOM 113 N CYS A 9 -2.995 -5.373 12.284 1.00 0.00 N ATOM 114 CA CYS A 9 -2.958 -5.855 13.695 1.00 0.00 C ATOM 115 C CYS A 9 -1.842 -6.904 13.910 1.00 0.00 C ATOM 116 O CYS A 9 -1.161 -7.248 12.963 1.00 0.00 O ATOM 117 CB CYS A 9 -4.281 -6.468 13.944 1.00 0.00 C ATOM 118 SG CYS A 9 -4.985 -7.316 12.507 1.00 0.00 S ATOM 0 H CYS A 9 -2.524 -5.991 11.623 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.747 -5.032 14.378 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.191 -7.180 14.764 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.974 -5.692 14.270 1.00 0.00 H new HETATM 123 N HYP A 10 -1.661 -7.387 15.127 1.00 0.00 N HETATM 124 CA HYP A 10 -2.297 -6.944 16.416 1.00 0.00 C HETATM 125 C HYP A 10 -1.299 -6.024 17.180 1.00 0.00 C HETATM 126 O HYP A 10 -0.249 -5.738 16.637 1.00 0.00 O HETATM 127 CB HYP A 10 -2.567 -8.232 17.145 1.00 0.00 C HETATM 128 CG HYP A 10 -1.519 -9.248 16.563 1.00 0.00 C HETATM 129 CD HYP A 10 -0.791 -8.562 15.380 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.297 -10.287 15.982 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.722 -9.214 14.509 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.226 -8.269 15.641 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.814 -9.588 17.322 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.703 -10.963 15.594 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.445 -8.111 18.221 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.588 -8.576 16.976 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.212 -6.364 16.294 1.00 0.00 H new HETATM 138 N HYP A 11 -1.606 -5.573 18.387 1.00 0.00 N HETATM 139 CA HYP A 11 -2.871 -5.767 19.170 1.00 0.00 C HETATM 140 C HYP A 11 -3.747 -4.536 18.898 1.00 0.00 C HETATM 141 O HYP A 11 -4.257 -3.897 19.800 1.00 0.00 O HETATM 142 CB HYP A 11 -2.408 -5.877 20.619 1.00 0.00 C HETATM 143 CG HYP A 11 -1.018 -5.170 20.641 1.00 0.00 C HETATM 144 CD HYP A 11 -0.645 -4.778 19.194 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.087 -6.184 20.997 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.389 -5.031 18.959 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.758 -3.708 19.022 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.023 -4.305 21.305 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.816 -5.803 21.027 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.110 -5.393 21.298 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.329 -6.918 20.932 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.461 -6.647 18.913 1.00 0.00 H new ATOM 153 N VAL A 12 -3.882 -4.256 17.634 1.00 0.00 N ATOM 154 CA VAL A 12 -4.688 -3.087 17.178 1.00 0.00 C ATOM 155 C VAL A 12 -6.159 -3.413 16.931 1.00 0.00 C ATOM 156 O VAL A 12 -7.019 -2.565 17.085 1.00 0.00 O ATOM 157 CB VAL A 12 -4.086 -2.530 15.871 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.612 -1.092 15.627 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.539 -2.488 15.954 1.00 0.00 C ATOM 0 H VAL A 12 -3.460 -4.798 16.881 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.650 -2.356 17.986 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.382 -3.185 15.051 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.186 -0.700 14.703 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.699 -1.111 15.545 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.322 -0.452 16.460 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.135 -2.092 15.022 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.236 -1.847 16.782 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.156 -3.495 16.116 1.00 0.00 H new ATOM 169 N CYS A 13 -6.410 -4.634 16.545 1.00 0.00 N ATOM 170 CA CYS A 13 -7.812 -5.049 16.269 1.00 0.00 C ATOM 171 C CYS A 13 -8.842 -4.859 17.374 1.00 0.00 C ATOM 172 O CYS A 13 -8.545 -4.763 18.549 1.00 0.00 O ATOM 173 CB CYS A 13 -7.822 -6.504 15.864 1.00 0.00 C ATOM 174 SG CYS A 13 -7.021 -6.896 14.297 1.00 0.00 S ATOM 0 H CYS A 13 -5.706 -5.360 16.409 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.129 -4.364 15.482 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.338 -7.083 16.651 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.858 -6.839 15.813 1.00 0.00 H new ATOM 179 N CYS A 14 -10.048 -4.820 16.877 1.00 0.00 N ATOM 180 CA CYS A 14 -11.271 -4.646 17.698 1.00 0.00 C ATOM 181 C CYS A 14 -11.502 -5.877 18.582 1.00 0.00 C ATOM 182 O CYS A 14 -10.851 -6.892 18.417 1.00 0.00 O ATOM 183 CB CYS A 14 -12.427 -4.416 16.717 1.00 0.00 C ATOM 184 SG CYS A 14 -12.301 -2.976 15.631 1.00 0.00 S ATOM 0 H CYS A 14 -10.239 -4.907 15.879 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.183 -3.798 18.377 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.525 -5.304 16.093 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.348 -4.328 17.293 1.00 0.00 H new ATOM 189 N MET A 15 -12.425 -5.741 19.498 1.00 0.00 N ATOM 190 CA MET A 15 -12.753 -6.859 20.429 1.00 0.00 C ATOM 191 C MET A 15 -13.368 -8.034 19.650 1.00 0.00 C ATOM 192 O MET A 15 -14.497 -7.958 19.204 1.00 0.00 O ATOM 193 CB MET A 15 -13.740 -6.327 21.494 1.00 0.00 C ATOM 194 CG MET A 15 -13.872 -7.339 22.647 1.00 0.00 C ATOM 195 SD MET A 15 -15.118 -6.987 23.913 1.00 0.00 S ATOM 196 CE MET A 15 -14.118 -5.913 24.975 1.00 0.00 C ATOM 0 H MET A 15 -12.972 -4.892 19.641 1.00 0.00 H new ATOM 0 HA MET A 15 -11.849 -7.223 20.917 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.390 -5.369 21.879 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.716 -6.151 21.041 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.093 -8.316 22.217 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.903 -7.420 23.139 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.715 -5.585 25.826 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.248 -6.463 25.333 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.789 -5.044 24.406 1.00 0.00 H new ATOM 206 N GLY A 16 -12.592 -9.080 19.514 1.00 0.00 N ATOM 207 CA GLY A 16 -13.047 -10.300 18.782 1.00 0.00 C ATOM 208 C GLY A 16 -12.167 -10.531 17.550 1.00 0.00 C ATOM 209 O GLY A 16 -12.250 -11.573 16.936 1.00 0.00 O ATOM 0 H GLY A 16 -11.645 -9.140 19.887 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.000 -11.168 19.440 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.088 -10.185 18.479 1.00 0.00 H new ATOM 213 N LEU A 17 -11.354 -9.556 17.229 1.00 0.00 N ATOM 214 CA LEU A 17 -10.435 -9.630 16.059 1.00 0.00 C ATOM 215 C LEU A 17 -8.959 -9.682 16.513 1.00 0.00 C ATOM 216 O LEU A 17 -8.596 -9.071 17.500 1.00 0.00 O ATOM 217 CB LEU A 17 -10.666 -8.387 15.204 1.00 0.00 C ATOM 218 CG LEU A 17 -11.953 -8.468 14.353 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.306 -7.050 13.854 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.724 -9.359 13.123 1.00 0.00 C ATOM 0 H LEU A 17 -11.290 -8.682 17.751 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.639 -10.538 15.492 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.720 -7.512 15.852 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.810 -8.242 14.545 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.755 -8.884 14.963 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.213 -7.092 13.251 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.468 -6.393 14.709 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.486 -6.663 13.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.639 -9.407 12.533 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.922 -8.941 12.515 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.448 -10.363 13.447 1.00 0.00 H new ATOM 232 N MET A 18 -8.165 -10.416 15.770 1.00 0.00 N ATOM 233 CA MET A 18 -6.700 -10.574 16.051 1.00 0.00 C ATOM 234 C MET A 18 -6.040 -10.345 14.683 1.00 0.00 C ATOM 235 O MET A 18 -6.452 -9.421 14.019 1.00 0.00 O ATOM 236 CB MET A 18 -6.427 -12.004 16.604 1.00 0.00 C ATOM 237 CG MET A 18 -6.684 -13.115 15.569 1.00 0.00 C ATOM 238 SD MET A 18 -5.336 -14.294 15.307 1.00 0.00 S ATOM 239 CE MET A 18 -5.611 -15.369 16.740 1.00 0.00 C ATOM 0 H MET A 18 -8.484 -10.931 14.950 1.00 0.00 H new ATOM 0 HA MET A 18 -6.314 -9.884 16.802 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.393 -12.064 16.942 1.00 0.00 H new ATOM 0 HB3 MET A 18 -7.058 -12.176 17.476 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.570 -13.671 15.877 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.918 -12.645 14.614 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.731 -15.350 17.383 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.477 -15.015 17.299 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.790 -16.389 16.400 1.00 0.00 H new ATOM 249 N CYS A 19 -5.069 -11.117 14.256 1.00 0.00 N ATOM 250 CA CYS A 19 -4.475 -10.834 12.906 1.00 0.00 C ATOM 251 C CYS A 19 -3.901 -12.003 12.108 1.00 0.00 C ATOM 252 O CYS A 19 -3.098 -12.781 12.585 1.00 0.00 O ATOM 253 CB CYS A 19 -3.386 -9.782 13.079 1.00 0.00 C ATOM 254 SG CYS A 19 -3.442 -8.448 11.865 1.00 0.00 S ATOM 0 H CYS A 19 -4.671 -11.907 14.763 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.326 -10.511 12.306 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.468 -9.352 14.077 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.413 -10.270 13.020 1.00 0.00 H new ATOM 259 N SER A 20 -4.378 -12.052 10.888 1.00 0.00 N ATOM 260 CA SER A 20 -3.973 -13.080 9.896 1.00 0.00 C ATOM 261 C SER A 20 -2.763 -12.476 9.164 1.00 0.00 C ATOM 262 O SER A 20 -2.806 -12.223 7.977 1.00 0.00 O ATOM 263 CB SER A 20 -5.142 -13.337 8.909 1.00 0.00 C ATOM 264 OG SER A 20 -5.900 -14.382 9.494 1.00 0.00 O ATOM 0 H SER A 20 -5.063 -11.386 10.531 1.00 0.00 H new ATOM 0 HA SER A 20 -3.724 -14.036 10.358 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.747 -12.440 8.773 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.771 -13.623 7.925 1.00 0.00 H new ATOM 0 HG SER A 20 -5.544 -14.586 10.384 1.00 0.00 H new ATOM 270 N ARG A 21 -1.723 -12.266 9.937 1.00 0.00 N ATOM 271 CA ARG A 21 -0.421 -11.687 9.474 1.00 0.00 C ATOM 272 C ARG A 21 -0.462 -10.161 9.245 1.00 0.00 C ATOM 273 O ARG A 21 0.531 -9.597 8.827 1.00 0.00 O ATOM 274 CB ARG A 21 0.022 -12.449 8.155 1.00 0.00 C ATOM 275 CG ARG A 21 -0.251 -11.645 6.846 1.00 0.00 C ATOM 276 CD ARG A 21 -0.605 -12.588 5.679 1.00 0.00 C ATOM 277 NE ARG A 21 0.496 -13.590 5.504 1.00 0.00 N ATOM 278 CZ ARG A 21 0.382 -14.842 5.882 1.00 0.00 C ATOM 279 NH1 ARG A 21 -0.712 -15.289 6.442 1.00 0.00 N ATOM 280 NH2 ARG A 21 1.402 -15.630 5.680 1.00 0.00 N ATOM 0 H ARG A 21 -1.728 -12.488 10.933 1.00 0.00 H new ATOM 0 HA ARG A 21 0.310 -11.831 10.270 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.086 -12.676 8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.504 -13.402 8.102 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.068 -10.943 7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.629 -11.056 6.587 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.548 -13.097 5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.741 -12.016 4.762 1.00 0.00 H new ATOM 0 HE ARG A 21 1.370 -13.287 5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.501 -14.660 6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.776 -16.266 6.727 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.249 -15.266 5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.353 -16.610 5.960 1.00 0.00 H new ATOM 294 N GLY A 22 -1.581 -9.528 9.522 1.00 0.00 N ATOM 295 CA GLY A 22 -1.664 -8.040 9.312 1.00 0.00 C ATOM 296 C GLY A 22 -3.045 -7.586 8.825 1.00 0.00 C ATOM 297 O GLY A 22 -3.186 -6.508 8.282 1.00 0.00 O ATOM 0 H GLY A 22 -2.429 -9.968 9.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.428 -7.532 10.247 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.910 -7.737 8.586 1.00 0.00 H new ATOM 301 N LYS A 23 -4.018 -8.431 9.038 1.00 0.00 N ATOM 302 CA LYS A 23 -5.426 -8.142 8.627 1.00 0.00 C ATOM 303 C LYS A 23 -6.288 -8.752 9.728 1.00 0.00 C ATOM 304 O LYS A 23 -6.098 -9.907 10.048 1.00 0.00 O ATOM 305 CB LYS A 23 -5.710 -8.820 7.285 1.00 0.00 C ATOM 306 CG LYS A 23 -5.104 -7.985 6.142 1.00 0.00 C ATOM 307 CD LYS A 23 -5.241 -8.749 4.805 1.00 0.00 C ATOM 308 CE LYS A 23 -3.959 -9.561 4.532 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.853 -8.645 4.131 1.00 0.00 N ATOM 0 H LYS A 23 -3.893 -9.335 9.493 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.623 -7.077 8.504 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.287 -9.825 7.278 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.785 -8.926 7.140 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.611 -7.022 6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.054 -7.779 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.103 -9.415 4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.417 -8.046 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.675 -10.119 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.142 -10.291 3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.118 -9.186 3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.226 -7.906 3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.443 -8.204 4.979 1.00 0.00 H new ATOM 323 N CYS A 24 -7.201 -7.994 10.280 1.00 0.00 N ATOM 324 CA CYS A 24 -8.048 -8.568 11.361 1.00 0.00 C ATOM 325 C CYS A 24 -8.948 -9.699 10.891 1.00 0.00 C ATOM 326 O CYS A 24 -9.499 -9.694 9.808 1.00 0.00 O ATOM 327 CB CYS A 24 -8.907 -7.460 11.981 1.00 0.00 C ATOM 328 SG CYS A 24 -8.036 -6.077 12.754 1.00 0.00 S ATOM 0 H CYS A 24 -7.392 -7.023 10.034 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.367 -8.993 12.098 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.555 -7.059 11.202 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.554 -7.914 12.731 1.00 0.00 H new ATOM 333 N VAL A 25 -9.041 -10.646 11.781 1.00 0.00 N ATOM 334 CA VAL A 25 -9.853 -11.864 11.573 1.00 0.00 C ATOM 335 C VAL A 25 -10.298 -12.338 12.952 1.00 0.00 C ATOM 336 O VAL A 25 -9.576 -12.181 13.917 1.00 0.00 O ATOM 337 CB VAL A 25 -8.999 -12.947 10.917 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.947 -12.756 9.387 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.562 -12.947 11.501 1.00 0.00 C ATOM 0 H VAL A 25 -8.563 -10.618 12.682 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.708 -11.659 10.929 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.463 -13.910 11.132 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.333 -13.540 8.943 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.956 -12.811 8.979 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.515 -11.782 9.156 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.973 -13.727 11.018 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.097 -11.978 11.322 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.605 -13.137 12.574 1.00 0.00 H new ATOM 349 N SER A 26 -11.477 -12.891 12.988 1.00 0.00 N ATOM 350 CA SER A 26 -12.052 -13.410 14.264 1.00 0.00 C ATOM 351 C SER A 26 -11.080 -14.347 14.975 1.00 0.00 C ATOM 352 O SER A 26 -10.493 -15.217 14.368 1.00 0.00 O ATOM 353 CB SER A 26 -13.351 -14.164 13.969 1.00 0.00 C ATOM 354 OG SER A 26 -13.696 -14.819 15.185 1.00 0.00 O ATOM 0 H SER A 26 -12.079 -13.008 12.173 1.00 0.00 H new ATOM 0 HA SER A 26 -12.247 -12.559 14.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.139 -13.480 13.655 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.213 -14.883 13.162 1.00 0.00 H new ATOM 0 HG SER A 26 -14.528 -15.322 15.061 1.00 0.00 H new ATOM 360 N ILE A 27 -10.966 -14.118 16.254 1.00 0.00 N ATOM 361 CA ILE A 27 -10.062 -14.941 17.115 1.00 0.00 C ATOM 362 C ILE A 27 -10.425 -16.431 17.012 1.00 0.00 C ATOM 363 O ILE A 27 -9.611 -17.289 17.290 1.00 0.00 O ATOM 364 CB ILE A 27 -10.167 -14.492 18.619 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.507 -13.837 19.043 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.070 -13.457 18.903 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.706 -14.662 18.613 1.00 0.00 C ATOM 0 H ILE A 27 -11.469 -13.382 16.750 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.041 -14.791 16.763 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.073 -15.418 19.187 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.523 -13.712 20.126 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.577 -12.841 18.606 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.132 -13.137 19.943 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.093 -13.903 18.718 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.205 -12.595 18.250 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.623 -14.165 18.931 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.707 -14.765 17.528 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.651 -15.650 19.071 1.00 0.00 H new ATOM 379 N TYR A 28 -11.645 -16.673 16.606 1.00 0.00 N ATOM 380 CA TYR A 28 -12.162 -18.063 16.448 1.00 0.00 C ATOM 381 C TYR A 28 -11.840 -18.529 15.029 1.00 0.00 C ATOM 382 O TYR A 28 -11.342 -19.622 14.840 1.00 0.00 O ATOM 383 CB TYR A 28 -13.685 -18.072 16.675 1.00 0.00 C ATOM 384 CG TYR A 28 -14.037 -17.645 18.114 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.349 -18.146 19.207 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.057 -16.737 18.334 1.00 0.00 C ATOM 387 CE1 TYR A 28 -13.675 -17.747 20.486 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.381 -16.340 19.615 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.692 -16.842 20.699 1.00 0.00 C ATOM 390 OH TYR A 28 -15.018 -16.445 21.980 1.00 0.00 O ATOM 0 H TYR A 28 -12.320 -15.945 16.372 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.698 -18.731 17.174 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.165 -17.398 15.965 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.078 -19.070 16.483 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.549 -18.856 19.056 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.605 -16.335 17.495 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.129 -18.147 21.328 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.180 -15.631 19.770 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.757 -15.802 21.945 1.00 0.00 H new ATOM 400 N GLY A 29 -12.141 -17.676 14.077 1.00 0.00 N ATOM 401 CA GLY A 29 -11.879 -17.994 12.636 1.00 0.00 C ATOM 402 C GLY A 29 -10.415 -18.429 12.469 1.00 0.00 C ATOM 403 O GLY A 29 -10.115 -19.445 11.871 1.00 0.00 O ATOM 0 H GLY A 29 -12.562 -16.762 14.240 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.547 -18.787 12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.084 -17.121 12.016 1.00 0.00 H new ATOM 407 N GLU A 30 -9.563 -17.610 13.026 1.00 0.00 N ATOM 408 CA GLU A 30 -8.094 -17.816 13.006 1.00 0.00 C ATOM 409 C GLU A 30 -7.564 -17.406 14.396 1.00 0.00 C ATOM 410 O GLU A 30 -6.867 -18.220 14.978 1.00 0.00 O ATOM 411 CB GLU A 30 -7.492 -16.934 11.905 1.00 0.00 C ATOM 412 CG GLU A 30 -5.987 -17.234 11.782 1.00 0.00 C ATOM 413 CD GLU A 30 -5.167 -16.278 12.669 1.00 0.00 C ATOM 414 OE1 GLU A 30 -5.072 -15.130 12.269 1.00 0.00 O ATOM 415 OE2 GLU A 30 -4.685 -16.746 13.687 1.00 0.00 O ATOM 416 OXT GLU A 30 -7.886 -16.299 14.800 1.00 0.00 O ATOM 0 H GLU A 30 -9.848 -16.764 13.519 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.825 -18.852 12.798 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.992 -17.125 10.955 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.647 -15.881 12.141 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.792 -18.266 12.074 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.674 -17.132 10.743 1.00 0.00 H new TER 423 GLU A 30