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= 0.0301 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00369 USER MOD Single : A 3 SER OG : rot -171:sc= -0.212 USER MOD Single : A 7 SER OG : rot 94:sc= 0.169 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.189 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 178:sc= -0.398 (180deg=-0.451) USER MOD Single : A 20 SER OG : rot -160:sc= -2.42! USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -1.22 (180deg=-2.27) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.759 3.828 18.863 1.00 0.00 N ATOM 2 CA SER A 1 -11.236 3.430 17.525 1.00 0.00 C ATOM 3 C SER A 1 -10.513 2.082 17.637 1.00 0.00 C ATOM 4 O SER A 1 -9.818 1.829 18.603 1.00 0.00 O ATOM 5 CB SER A 1 -10.251 4.490 17.005 1.00 0.00 C ATOM 6 OG SER A 1 -11.042 5.662 16.879 1.00 0.00 O ATOM 0 H1 SER A 1 -11.638 4.853 18.992 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.769 3.588 18.926 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.236 3.321 19.605 1.00 0.00 H new ATOM 0 HA SER A 1 -12.072 3.345 16.831 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.423 4.640 17.698 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.817 4.197 16.049 1.00 0.00 H new ATOM 0 HG SER A 1 -10.485 6.399 16.550 1.00 0.00 H new ATOM 14 N CYS A 2 -10.705 1.260 16.635 1.00 0.00 N ATOM 15 CA CYS A 2 -10.066 -0.093 16.602 1.00 0.00 C ATOM 16 C CYS A 2 -10.008 -0.615 15.161 1.00 0.00 C ATOM 17 O CYS A 2 -10.756 -0.177 14.306 1.00 0.00 O ATOM 18 CB CYS A 2 -10.887 -1.063 17.465 1.00 0.00 C ATOM 19 SG CYS A 2 -12.572 -1.440 16.922 1.00 0.00 S ATOM 0 H CYS A 2 -11.287 1.473 15.825 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.051 -0.019 16.993 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.337 -2.002 17.532 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.942 -0.653 18.473 1.00 0.00 H new ATOM 24 N SER A 3 -9.114 -1.545 14.940 1.00 0.00 N ATOM 25 CA SER A 3 -8.935 -2.152 13.592 1.00 0.00 C ATOM 26 C SER A 3 -9.986 -3.267 13.420 1.00 0.00 C ATOM 27 O SER A 3 -9.874 -4.330 13.995 1.00 0.00 O ATOM 28 CB SER A 3 -7.481 -2.691 13.525 1.00 0.00 C ATOM 29 OG SER A 3 -6.741 -1.639 12.923 1.00 0.00 O ATOM 0 H SER A 3 -8.488 -1.915 15.655 1.00 0.00 H new ATOM 0 HA SER A 3 -9.081 -1.437 12.782 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.099 -2.928 14.518 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.423 -3.606 12.935 1.00 0.00 H new ATOM 0 HG SER A 3 -5.834 -1.951 12.720 1.00 0.00 H new ATOM 35 N GLY A 4 -10.999 -2.997 12.637 1.00 0.00 N ATOM 36 CA GLY A 4 -12.064 -4.009 12.405 1.00 0.00 C ATOM 37 C GLY A 4 -11.562 -5.012 11.355 1.00 0.00 C ATOM 38 O GLY A 4 -10.428 -4.937 10.933 1.00 0.00 O ATOM 0 H GLY A 4 -11.132 -2.112 12.147 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.307 -4.523 13.335 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.978 -3.525 12.060 1.00 0.00 H new ATOM 42 N ARG A 5 -12.412 -5.919 10.949 1.00 0.00 N ATOM 43 CA ARG A 5 -12.021 -6.948 9.933 1.00 0.00 C ATOM 44 C ARG A 5 -11.130 -6.451 8.779 1.00 0.00 C ATOM 45 O ARG A 5 -11.455 -5.514 8.079 1.00 0.00 O ATOM 46 CB ARG A 5 -13.311 -7.565 9.351 1.00 0.00 C ATOM 47 CG ARG A 5 -13.762 -8.751 10.234 1.00 0.00 C ATOM 48 CD ARG A 5 -15.125 -9.274 9.736 1.00 0.00 C ATOM 49 NE ARG A 5 -15.096 -10.771 9.725 1.00 0.00 N ATOM 50 CZ ARG A 5 -14.466 -11.441 8.790 1.00 0.00 C ATOM 51 NH1 ARG A 5 -13.837 -10.819 7.829 1.00 0.00 N ATOM 52 NH2 ARG A 5 -14.490 -12.744 8.853 1.00 0.00 N ATOM 0 H ARG A 5 -13.374 -5.993 11.281 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.405 -7.673 10.465 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.098 -6.812 9.306 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.135 -7.904 8.330 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.019 -9.548 10.198 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.840 -8.435 11.274 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.925 -8.917 10.384 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.332 -8.894 8.736 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.579 -11.283 10.464 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.832 -9.799 7.799 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.351 -11.353 7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.988 -13.209 9.612 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.011 -13.298 8.143 1.00 0.00 H new ATOM 66 N ASP A 6 -10.023 -7.148 8.678 1.00 0.00 N ATOM 67 CA ASP A 6 -8.936 -6.942 7.660 1.00 0.00 C ATOM 68 C ASP A 6 -7.956 -5.793 7.925 1.00 0.00 C ATOM 69 O ASP A 6 -7.054 -5.569 7.141 1.00 0.00 O ATOM 70 CB ASP A 6 -9.567 -6.724 6.264 1.00 0.00 C ATOM 71 CG ASP A 6 -10.524 -7.890 5.945 1.00 0.00 C ATOM 72 OD1 ASP A 6 -9.999 -8.947 5.630 1.00 0.00 O ATOM 73 OD2 ASP A 6 -11.720 -7.664 6.035 1.00 0.00 O ATOM 0 H ASP A 6 -9.814 -7.916 9.316 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.341 -7.853 7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.109 -5.778 6.242 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.786 -6.662 5.506 1.00 0.00 H new ATOM 78 N SER A 7 -8.144 -5.099 9.014 1.00 0.00 N ATOM 79 CA SER A 7 -7.233 -3.952 9.359 1.00 0.00 C ATOM 80 C SER A 7 -5.907 -4.443 9.985 1.00 0.00 C ATOM 81 O SER A 7 -5.855 -5.526 10.533 1.00 0.00 O ATOM 82 CB SER A 7 -7.984 -3.047 10.335 1.00 0.00 C ATOM 83 OG SER A 7 -9.107 -2.597 9.592 1.00 0.00 O ATOM 0 H SER A 7 -8.890 -5.272 9.687 1.00 0.00 H new ATOM 0 HA SER A 7 -6.967 -3.409 8.452 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.289 -3.591 11.229 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.364 -2.214 10.665 1.00 0.00 H new ATOM 0 HG SER A 7 -9.873 -3.181 9.771 1.00 0.00 H new ATOM 89 N ARG A 8 -4.880 -3.629 9.882 1.00 0.00 N ATOM 90 CA ARG A 8 -3.527 -3.972 10.439 1.00 0.00 C ATOM 91 C ARG A 8 -3.570 -4.287 11.941 1.00 0.00 C ATOM 92 O ARG A 8 -4.107 -3.520 12.716 1.00 0.00 O ATOM 93 CB ARG A 8 -2.566 -2.788 10.185 1.00 0.00 C ATOM 94 CG ARG A 8 -2.306 -2.628 8.666 1.00 0.00 C ATOM 95 CD ARG A 8 -1.335 -3.725 8.158 1.00 0.00 C ATOM 96 NE ARG A 8 -1.740 -4.093 6.765 1.00 0.00 N ATOM 97 CZ ARG A 8 -1.368 -5.218 6.204 1.00 0.00 C ATOM 98 NH1 ARG A 8 -0.617 -6.073 6.849 1.00 0.00 N ATOM 99 NH2 ARG A 8 -1.769 -5.456 4.987 1.00 0.00 N ATOM 0 H ARG A 8 -4.924 -2.719 9.424 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.177 -4.872 9.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.994 -1.870 10.587 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.624 -2.956 10.707 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.249 -2.689 8.122 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.886 -1.642 8.466 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.308 -3.361 8.172 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.373 -4.598 8.809 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.325 -3.447 6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.313 -5.868 7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.335 -6.944 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.354 -4.777 4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.498 -6.322 4.521 1.00 0.00 H new ATOM 113 N CYS A 9 -3.000 -5.418 12.288 1.00 0.00 N ATOM 114 CA CYS A 9 -2.954 -5.892 13.703 1.00 0.00 C ATOM 115 C CYS A 9 -1.851 -6.955 13.922 1.00 0.00 C ATOM 116 O CYS A 9 -1.173 -7.309 12.975 1.00 0.00 O ATOM 117 CB CYS A 9 -4.282 -6.488 13.970 1.00 0.00 C ATOM 118 SG CYS A 9 -5.006 -7.309 12.529 1.00 0.00 S ATOM 0 H CYS A 9 -2.552 -6.049 11.624 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.723 -5.064 14.374 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.191 -7.209 14.782 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.960 -5.706 14.312 1.00 0.00 H new HETATM 123 N HYP A 10 -1.678 -7.438 15.141 1.00 0.00 N HETATM 124 CA HYP A 10 -2.314 -6.990 16.428 1.00 0.00 C HETATM 125 C HYP A 10 -1.310 -6.083 17.200 1.00 0.00 C HETATM 126 O HYP A 10 -0.246 -5.821 16.670 1.00 0.00 O HETATM 127 CB HYP A 10 -2.605 -8.274 17.153 1.00 0.00 C HETATM 128 CG HYP A 10 -1.567 -9.303 16.573 1.00 0.00 C HETATM 129 CD HYP A 10 -0.819 -8.619 15.401 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.356 -10.325 15.979 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.743 -9.269 14.529 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.197 -8.334 15.675 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.874 -9.659 17.335 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.769 -11.008 15.591 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.487 -8.156 18.230 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.629 -8.604 16.979 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.221 -6.399 16.301 1.00 0.00 H new HETATM 138 N HYP A 11 -1.626 -5.618 18.400 1.00 0.00 N HETATM 139 CA HYP A 11 -2.905 -5.785 19.163 1.00 0.00 C HETATM 140 C HYP A 11 -3.761 -4.541 18.869 1.00 0.00 C HETATM 141 O HYP A 11 -4.261 -3.876 19.757 1.00 0.00 O HETATM 142 CB HYP A 11 -2.465 -5.891 20.623 1.00 0.00 C HETATM 143 CG HYP A 11 -1.045 -5.245 20.657 1.00 0.00 C HETATM 144 CD HYP A 11 -0.661 -4.837 19.217 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.159 -6.309 20.981 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.372 -5.094 18.983 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.767 -3.764 19.056 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.009 -4.398 21.342 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.760 -5.970 21.018 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.155 -5.366 21.284 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.436 -6.929 20.953 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.505 -6.657 18.902 1.00 0.00 H new ATOM 153 N VAL A 12 -3.889 -4.282 17.599 1.00 0.00 N ATOM 154 CA VAL A 12 -4.672 -3.110 17.112 1.00 0.00 C ATOM 155 C VAL A 12 -6.150 -3.410 16.864 1.00 0.00 C ATOM 156 O VAL A 12 -6.991 -2.542 17.004 1.00 0.00 O ATOM 157 CB VAL A 12 -4.060 -2.600 15.793 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.577 -1.174 15.476 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.515 -2.563 15.882 1.00 0.00 C ATOM 0 H VAL A 12 -3.474 -4.847 16.859 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.621 -2.364 17.905 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.359 -3.286 15.000 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.136 -0.827 14.542 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.663 -1.194 15.380 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.296 -0.497 16.283 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.105 -2.200 14.940 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.213 -1.897 16.690 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.138 -3.566 16.079 1.00 0.00 H new ATOM 169 N CYS A 13 -6.429 -4.630 16.496 1.00 0.00 N ATOM 170 CA CYS A 13 -7.843 -5.003 16.223 1.00 0.00 C ATOM 171 C CYS A 13 -8.853 -4.833 17.349 1.00 0.00 C ATOM 172 O CYS A 13 -8.539 -4.724 18.517 1.00 0.00 O ATOM 173 CB CYS A 13 -7.892 -6.445 15.761 1.00 0.00 C ATOM 174 SG CYS A 13 -7.069 -6.800 14.197 1.00 0.00 S ATOM 0 H CYS A 13 -5.746 -5.377 16.374 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.154 -4.282 15.467 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.445 -7.069 16.534 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.937 -6.743 15.675 1.00 0.00 H new ATOM 179 N CYS A 14 -10.067 -4.826 16.869 1.00 0.00 N ATOM 180 CA CYS A 14 -11.284 -4.677 17.703 1.00 0.00 C ATOM 181 C CYS A 14 -11.495 -5.914 18.582 1.00 0.00 C ATOM 182 O CYS A 14 -10.860 -6.932 18.387 1.00 0.00 O ATOM 183 CB CYS A 14 -12.447 -4.453 16.731 1.00 0.00 C ATOM 184 SG CYS A 14 -12.333 -2.999 15.660 1.00 0.00 S ATOM 0 H CYS A 14 -10.268 -4.924 15.874 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.200 -3.836 18.391 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.539 -5.336 16.099 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.367 -4.379 17.311 1.00 0.00 H new ATOM 189 N MET A 15 -12.389 -5.775 19.528 1.00 0.00 N ATOM 190 CA MET A 15 -12.701 -6.896 20.460 1.00 0.00 C ATOM 191 C MET A 15 -13.388 -8.027 19.682 1.00 0.00 C ATOM 192 O MET A 15 -14.542 -7.915 19.314 1.00 0.00 O ATOM 193 CB MET A 15 -13.617 -6.354 21.585 1.00 0.00 C ATOM 194 CG MET A 15 -13.770 -7.409 22.697 1.00 0.00 C ATOM 195 SD MET A 15 -14.706 -6.923 24.170 1.00 0.00 S ATOM 196 CE MET A 15 -13.345 -6.204 25.123 1.00 0.00 C ATOM 0 H MET A 15 -12.921 -4.921 19.694 1.00 0.00 H new ATOM 0 HA MET A 15 -11.790 -7.297 20.905 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.196 -5.438 21.998 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.595 -6.100 21.177 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.249 -8.288 22.266 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.773 -7.713 23.015 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.722 -5.841 26.079 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.583 -6.963 25.298 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.910 -5.374 24.566 1.00 0.00 H new ATOM 206 N GLY A 16 -12.641 -9.080 19.459 1.00 0.00 N ATOM 207 CA GLY A 16 -13.166 -10.262 18.713 1.00 0.00 C ATOM 208 C GLY A 16 -12.296 -10.532 17.479 1.00 0.00 C ATOM 209 O GLY A 16 -12.447 -11.565 16.862 1.00 0.00 O ATOM 0 H GLY A 16 -11.673 -9.170 19.768 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.173 -11.138 19.362 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.197 -10.082 18.409 1.00 0.00 H new ATOM 213 N LEU A 17 -11.427 -9.595 17.178 1.00 0.00 N ATOM 214 CA LEU A 17 -10.490 -9.671 16.019 1.00 0.00 C ATOM 215 C LEU A 17 -9.019 -9.714 16.499 1.00 0.00 C ATOM 216 O LEU A 17 -8.679 -9.128 17.510 1.00 0.00 O ATOM 217 CB LEU A 17 -10.707 -8.428 15.157 1.00 0.00 C ATOM 218 CG LEU A 17 -11.977 -8.514 14.284 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.324 -7.096 13.789 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.720 -9.402 13.060 1.00 0.00 C ATOM 0 H LEU A 17 -11.329 -8.737 17.721 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.686 -10.580 15.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.775 -7.552 15.802 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.839 -8.283 14.513 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.791 -8.936 14.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.220 -7.136 13.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.504 -6.446 14.645 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.494 -6.702 13.202 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.623 -9.455 12.452 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.908 -8.979 12.468 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.445 -10.404 13.389 1.00 0.00 H new ATOM 232 N MET A 18 -8.205 -10.415 15.748 1.00 0.00 N ATOM 233 CA MET A 18 -6.742 -10.573 16.038 1.00 0.00 C ATOM 234 C MET A 18 -6.061 -10.318 14.681 1.00 0.00 C ATOM 235 O MET A 18 -6.412 -9.342 14.056 1.00 0.00 O ATOM 236 CB MET A 18 -6.465 -12.010 16.561 1.00 0.00 C ATOM 237 CG MET A 18 -6.989 -13.081 15.592 1.00 0.00 C ATOM 238 SD MET A 18 -6.366 -14.766 15.819 1.00 0.00 S ATOM 239 CE MET A 18 -4.806 -14.580 14.918 1.00 0.00 C ATOM 0 H MET A 18 -8.509 -10.906 14.908 1.00 0.00 H new ATOM 0 HA MET A 18 -6.373 -9.893 16.806 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.393 -12.144 16.705 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.936 -12.139 17.535 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.076 -13.108 15.671 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.751 -12.765 14.576 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.243 -15.512 14.969 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.014 -14.338 13.876 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.220 -13.778 15.367 1.00 0.00 H new ATOM 249 N CYS A 19 -5.135 -11.132 14.226 1.00 0.00 N ATOM 250 CA CYS A 19 -4.506 -10.839 12.896 1.00 0.00 C ATOM 251 C CYS A 19 -3.895 -11.985 12.090 1.00 0.00 C ATOM 252 O CYS A 19 -3.095 -12.765 12.570 1.00 0.00 O ATOM 253 CB CYS A 19 -3.428 -9.784 13.092 1.00 0.00 C ATOM 254 SG CYS A 19 -3.474 -8.450 11.877 1.00 0.00 S ATOM 0 H CYS A 19 -4.794 -11.966 14.704 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.358 -10.528 12.292 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.530 -9.356 14.089 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.451 -10.266 13.050 1.00 0.00 H new ATOM 259 N SER A 20 -4.338 -12.008 10.859 1.00 0.00 N ATOM 260 CA SER A 20 -3.905 -12.998 9.847 1.00 0.00 C ATOM 261 C SER A 20 -2.731 -12.301 9.141 1.00 0.00 C ATOM 262 O SER A 20 -2.836 -11.832 8.024 1.00 0.00 O ATOM 263 CB SER A 20 -5.059 -13.277 8.856 1.00 0.00 C ATOM 264 OG SER A 20 -5.759 -14.364 9.440 1.00 0.00 O ATOM 0 H SER A 20 -5.021 -11.338 10.504 1.00 0.00 H new ATOM 0 HA SER A 20 -3.624 -13.961 10.273 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.703 -12.405 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.682 -13.531 7.866 1.00 0.00 H new ATOM 0 HG SER A 20 -6.298 -14.812 8.755 1.00 0.00 H new ATOM 270 N ARG A 21 -1.650 -12.258 9.879 1.00 0.00 N ATOM 271 CA ARG A 21 -0.354 -11.645 9.455 1.00 0.00 C ATOM 272 C ARG A 21 -0.417 -10.122 9.232 1.00 0.00 C ATOM 273 O ARG A 21 0.538 -9.551 8.740 1.00 0.00 O ATOM 274 CB ARG A 21 0.134 -12.403 8.154 1.00 0.00 C ATOM 275 CG ARG A 21 -0.224 -11.672 6.826 1.00 0.00 C ATOM 276 CD ARG A 21 -0.805 -12.661 5.804 1.00 0.00 C ATOM 277 NE ARG A 21 0.277 -13.608 5.392 1.00 0.00 N ATOM 278 CZ ARG A 21 0.024 -14.631 4.613 1.00 0.00 C ATOM 279 NH1 ARG A 21 -1.187 -14.846 4.174 1.00 0.00 N ATOM 280 NH2 ARG A 21 1.013 -15.418 4.292 1.00 0.00 N ATOM 0 H ARG A 21 -1.615 -12.650 10.820 1.00 0.00 H new ATOM 0 HA ARG A 21 0.361 -11.764 10.269 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.215 -12.534 8.205 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.307 -13.400 8.139 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.946 -10.879 7.024 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.667 -11.197 6.415 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.641 -13.208 6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.191 -12.126 4.936 1.00 0.00 H new ATOM 0 HE ARG A 21 1.229 -13.455 5.723 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.944 -14.215 4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.376 -15.645 3.568 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.951 -15.229 4.646 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.849 -16.223 3.687 1.00 0.00 H new ATOM 294 N GLY A 22 -1.518 -9.502 9.596 1.00 0.00 N ATOM 295 CA GLY A 22 -1.631 -8.016 9.399 1.00 0.00 C ATOM 296 C GLY A 22 -3.004 -7.575 8.882 1.00 0.00 C ATOM 297 O GLY A 22 -3.139 -6.495 8.341 1.00 0.00 O ATOM 0 H GLY A 22 -2.332 -9.951 10.015 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.429 -7.515 10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.864 -7.691 8.696 1.00 0.00 H new ATOM 301 N LYS A 23 -3.975 -8.428 9.063 1.00 0.00 N ATOM 302 CA LYS A 23 -5.376 -8.148 8.618 1.00 0.00 C ATOM 303 C LYS A 23 -6.257 -8.747 9.705 1.00 0.00 C ATOM 304 O LYS A 23 -6.069 -9.899 10.032 1.00 0.00 O ATOM 305 CB LYS A 23 -5.639 -8.844 7.287 1.00 0.00 C ATOM 306 CG LYS A 23 -4.992 -8.051 6.132 1.00 0.00 C ATOM 307 CD LYS A 23 -4.640 -9.021 4.970 1.00 0.00 C ATOM 308 CE LYS A 23 -3.127 -8.995 4.674 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.326 -9.246 5.910 1.00 0.00 N ATOM 0 H LYS A 23 -3.854 -9.335 9.514 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.566 -7.084 8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.236 -9.857 7.312 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.713 -8.932 7.120 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.675 -7.278 5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.092 -7.546 6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.947 -10.034 5.230 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.195 -8.740 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.888 -9.749 3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.854 -8.028 4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.386 -9.605 5.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.222 -8.359 6.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.812 -9.949 6.502 1.00 0.00 H new ATOM 323 N CYS A 24 -7.183 -7.996 10.244 1.00 0.00 N ATOM 324 CA CYS A 24 -8.038 -8.584 11.309 1.00 0.00 C ATOM 325 C CYS A 24 -8.902 -9.727 10.799 1.00 0.00 C ATOM 326 O CYS A 24 -9.409 -9.734 9.694 1.00 0.00 O ATOM 327 CB CYS A 24 -8.937 -7.495 11.914 1.00 0.00 C ATOM 328 SG CYS A 24 -8.121 -6.056 12.643 1.00 0.00 S ATOM 0 H CYS A 24 -7.379 -7.026 9.999 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.370 -8.991 12.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.610 -7.141 11.133 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.556 -7.957 12.683 1.00 0.00 H new ATOM 333 N VAL A 25 -9.014 -10.671 11.686 1.00 0.00 N ATOM 334 CA VAL A 25 -9.792 -11.907 11.468 1.00 0.00 C ATOM 335 C VAL A 25 -10.230 -12.319 12.863 1.00 0.00 C ATOM 336 O VAL A 25 -9.512 -12.094 13.816 1.00 0.00 O ATOM 337 CB VAL A 25 -8.901 -12.991 10.864 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.841 -12.837 9.329 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.467 -12.935 11.465 1.00 0.00 C ATOM 0 H VAL A 25 -8.570 -10.626 12.603 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.629 -11.761 10.785 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.334 -13.961 11.108 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.203 -13.615 8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.845 -12.929 8.915 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.433 -11.858 9.077 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.854 -13.717 11.017 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.023 -11.962 11.256 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.518 -13.086 12.543 1.00 0.00 H new ATOM 349 N SER A 26 -11.387 -12.903 12.947 1.00 0.00 N ATOM 350 CA SER A 26 -11.901 -13.345 14.271 1.00 0.00 C ATOM 351 C SER A 26 -10.933 -14.260 15.018 1.00 0.00 C ATOM 352 O SER A 26 -10.312 -15.123 14.432 1.00 0.00 O ATOM 353 CB SER A 26 -13.226 -14.088 14.098 1.00 0.00 C ATOM 354 OG SER A 26 -13.640 -14.324 15.438 1.00 0.00 O ATOM 0 H SER A 26 -12.002 -13.095 12.156 1.00 0.00 H new ATOM 0 HA SER A 26 -12.031 -12.439 14.862 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.955 -13.491 13.550 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.097 -15.019 13.546 1.00 0.00 H new ATOM 0 HG SER A 26 -14.496 -14.802 15.437 1.00 0.00 H new ATOM 360 N ILE A 27 -10.856 -14.020 16.300 1.00 0.00 N ATOM 361 CA ILE A 27 -9.962 -14.824 17.192 1.00 0.00 C ATOM 362 C ILE A 27 -10.360 -16.304 17.116 1.00 0.00 C ATOM 363 O ILE A 27 -9.579 -17.179 17.435 1.00 0.00 O ATOM 364 CB ILE A 27 -10.070 -14.346 18.688 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.370 -13.601 19.054 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.920 -13.383 18.992 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.589 -14.449 18.747 1.00 0.00 C ATOM 0 H ILE A 27 -11.383 -13.289 16.777 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.935 -14.687 16.853 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.044 -15.265 19.273 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.360 -13.343 20.113 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.425 -12.665 18.499 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.990 -13.048 20.027 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.969 -13.892 18.838 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.982 -12.521 18.327 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.491 -13.899 19.015 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.610 -14.684 17.683 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.543 -15.374 19.322 1.00 0.00 H new ATOM 379 N TYR A 28 -11.578 -16.519 16.687 1.00 0.00 N ATOM 380 CA TYR A 28 -12.127 -17.899 16.548 1.00 0.00 C ATOM 381 C TYR A 28 -11.807 -18.398 15.136 1.00 0.00 C ATOM 382 O TYR A 28 -11.330 -19.504 14.962 1.00 0.00 O ATOM 383 CB TYR A 28 -13.649 -17.862 16.759 1.00 0.00 C ATOM 384 CG TYR A 28 -14.003 -17.417 18.191 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.378 -17.972 19.294 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.964 -16.444 18.392 1.00 0.00 C ATOM 387 CE1 TYR A 28 -13.704 -17.559 20.568 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.289 -16.032 19.667 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.662 -16.586 20.764 1.00 0.00 C ATOM 390 OH TYR A 28 -14.990 -16.174 22.039 1.00 0.00 O ATOM 0 H TYR A 28 -12.227 -15.778 16.422 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.685 -18.566 17.288 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.102 -17.178 16.041 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.069 -18.849 16.568 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.628 -18.736 19.155 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.465 -16.003 17.543 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.206 -18.000 21.419 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.041 -15.269 19.808 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.682 -15.482 21.991 1.00 0.00 H new ATOM 400 N GLY A 29 -12.087 -17.549 14.177 1.00 0.00 N ATOM 401 CA GLY A 29 -11.836 -17.879 12.740 1.00 0.00 C ATOM 402 C GLY A 29 -10.386 -18.324 12.512 1.00 0.00 C ATOM 403 O GLY A 29 -10.131 -19.361 11.930 1.00 0.00 O ATOM 0 H GLY A 29 -12.487 -16.624 14.334 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.515 -18.671 12.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.052 -17.007 12.122 1.00 0.00 H new ATOM 407 N GLU A 30 -9.487 -17.505 12.993 1.00 0.00 N ATOM 408 CA GLU A 30 -8.025 -17.769 12.869 1.00 0.00 C ATOM 409 C GLU A 30 -7.525 -18.338 14.211 1.00 0.00 C ATOM 410 O GLU A 30 -7.800 -17.695 15.212 1.00 0.00 O ATOM 411 CB GLU A 30 -7.320 -16.433 12.528 1.00 0.00 C ATOM 412 CG GLU A 30 -6.019 -16.674 11.723 1.00 0.00 C ATOM 413 CD GLU A 30 -5.122 -17.715 12.419 1.00 0.00 C ATOM 414 OE1 GLU A 30 -4.605 -17.376 13.470 1.00 0.00 O ATOM 415 OE2 GLU A 30 -5.006 -18.795 11.863 1.00 0.00 O ATOM 416 OXT GLU A 30 -6.898 -19.384 14.163 1.00 0.00 O ATOM 0 H GLU A 30 -9.715 -16.639 13.481 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.809 -18.490 12.080 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.995 -15.800 11.952 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.087 -15.897 13.448 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.267 -17.017 10.718 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.476 -15.735 11.614 1.00 0.00 H new TER 423 GLU A 30