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+ -147:sc= 0.105 (180deg=0.0026) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0563 USER MOD Single : A 3 SER OG : rot -70:sc= -0.961 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.112 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 -101:sc= -0.0274 (180deg=-1.04) USER MOD Single : A 20 SER OG : rot -78:sc= -2.15! USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= -1.02! (180deg=-1.87!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.532 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.818 4.196 18.636 1.00 0.00 N ATOM 2 CA SER A 1 -11.559 3.600 17.294 1.00 0.00 C ATOM 3 C SER A 1 -10.754 2.303 17.448 1.00 0.00 C ATOM 4 O SER A 1 -9.975 2.160 18.370 1.00 0.00 O ATOM 5 CB SER A 1 -10.765 4.590 16.414 1.00 0.00 C ATOM 6 OG SER A 1 -9.641 4.960 17.201 1.00 0.00 O ATOM 0 H1 SER A 1 -12.740 4.677 18.630 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.825 3.444 19.354 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.070 4.883 18.861 1.00 0.00 H new ATOM 0 HA SER A 1 -12.515 3.384 16.818 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.456 4.126 15.478 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.369 5.460 16.154 1.00 0.00 H new ATOM 0 HG SER A 1 -9.085 5.593 16.700 1.00 0.00 H new ATOM 14 N CYS A 2 -10.976 1.401 16.525 1.00 0.00 N ATOM 15 CA CYS A 2 -10.266 0.084 16.541 1.00 0.00 C ATOM 16 C CYS A 2 -10.143 -0.468 15.117 1.00 0.00 C ATOM 17 O CYS A 2 -10.844 -0.051 14.216 1.00 0.00 O ATOM 18 CB CYS A 2 -11.056 -0.896 17.410 1.00 0.00 C ATOM 19 SG CYS A 2 -12.705 -1.372 16.835 1.00 0.00 S ATOM 0 H CYS A 2 -11.628 1.523 15.750 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.264 0.217 16.950 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.462 -1.803 17.520 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.158 -0.459 18.403 1.00 0.00 H new ATOM 24 N SER A 3 -9.240 -1.401 14.975 1.00 0.00 N ATOM 25 CA SER A 3 -8.981 -2.050 13.660 1.00 0.00 C ATOM 26 C SER A 3 -9.968 -3.222 13.471 1.00 0.00 C ATOM 27 O SER A 3 -9.743 -4.325 13.925 1.00 0.00 O ATOM 28 CB SER A 3 -7.481 -2.459 13.713 1.00 0.00 C ATOM 29 OG SER A 3 -7.276 -3.588 12.887 1.00 0.00 O ATOM 0 H SER A 3 -8.657 -1.748 15.737 1.00 0.00 H new ATOM 0 HA SER A 3 -9.146 -1.410 12.793 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.854 -1.632 13.380 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.190 -2.686 14.739 1.00 0.00 H new ATOM 0 HG SER A 3 -7.707 -4.371 13.290 1.00 0.00 H new ATOM 35 N GLY A 4 -11.059 -2.942 12.804 1.00 0.00 N ATOM 36 CA GLY A 4 -12.089 -3.987 12.552 1.00 0.00 C ATOM 37 C GLY A 4 -11.554 -4.959 11.493 1.00 0.00 C ATOM 38 O GLY A 4 -10.421 -4.845 11.067 1.00 0.00 O ATOM 0 H GLY A 4 -11.279 -2.023 12.420 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.319 -4.521 13.474 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.017 -3.528 12.210 1.00 0.00 H new ATOM 42 N ARG A 5 -12.368 -5.898 11.082 1.00 0.00 N ATOM 43 CA ARG A 5 -11.928 -6.886 10.059 1.00 0.00 C ATOM 44 C ARG A 5 -11.070 -6.349 8.903 1.00 0.00 C ATOM 45 O ARG A 5 -11.415 -5.386 8.247 1.00 0.00 O ATOM 46 CB ARG A 5 -13.186 -7.549 9.484 1.00 0.00 C ATOM 47 CG ARG A 5 -13.398 -8.920 10.150 1.00 0.00 C ATOM 48 CD ARG A 5 -14.155 -9.805 9.184 1.00 0.00 C ATOM 49 NE ARG A 5 -13.225 -10.118 8.052 1.00 0.00 N ATOM 50 CZ ARG A 5 -13.346 -11.183 7.304 1.00 0.00 C ATOM 51 NH1 ARG A 5 -14.303 -12.049 7.506 1.00 0.00 N ATOM 52 NH2 ARG A 5 -12.464 -11.328 6.356 1.00 0.00 N ATOM 0 H ARG A 5 -13.324 -6.021 11.415 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.266 -7.576 10.582 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.055 -6.913 9.654 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.085 -7.669 8.405 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.439 -9.370 10.406 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.956 -8.808 11.080 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.484 -10.720 9.677 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.050 -9.300 8.819 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.462 -9.470 7.856 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.974 -11.901 8.259 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.379 -12.873 6.910 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.731 -10.630 6.230 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.507 -12.139 5.739 1.00 0.00 H new ATOM 66 N ASP A 6 -9.963 -7.033 8.739 1.00 0.00 N ATOM 67 CA ASP A 6 -8.929 -6.763 7.688 1.00 0.00 C ATOM 68 C ASP A 6 -7.959 -5.610 7.968 1.00 0.00 C ATOM 69 O ASP A 6 -7.034 -5.403 7.206 1.00 0.00 O ATOM 70 CB ASP A 6 -9.627 -6.490 6.323 1.00 0.00 C ATOM 71 CG ASP A 6 -10.895 -7.360 6.118 1.00 0.00 C ATOM 72 OD1 ASP A 6 -10.848 -8.547 6.411 1.00 0.00 O ATOM 73 OD2 ASP A 6 -11.867 -6.774 5.671 1.00 0.00 O ATOM 0 H ASP A 6 -9.721 -7.824 9.336 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.319 -7.666 7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -9.900 -5.436 6.263 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.923 -6.684 5.514 1.00 0.00 H new ATOM 78 N SER A 7 -8.178 -4.891 9.035 1.00 0.00 N ATOM 79 CA SER A 7 -7.269 -3.741 9.375 1.00 0.00 C ATOM 80 C SER A 7 -5.969 -4.232 10.048 1.00 0.00 C ATOM 81 O SER A 7 -5.960 -5.276 10.669 1.00 0.00 O ATOM 82 CB SER A 7 -8.045 -2.788 10.303 1.00 0.00 C ATOM 83 OG SER A 7 -8.933 -2.106 9.430 1.00 0.00 O ATOM 0 H SER A 7 -8.945 -5.044 9.690 1.00 0.00 H new ATOM 0 HA SER A 7 -6.971 -3.222 8.464 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.586 -3.335 11.075 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.376 -2.095 10.813 1.00 0.00 H new ATOM 0 HG SER A 7 -9.475 -1.472 9.944 1.00 0.00 H new ATOM 89 N ARG A 8 -4.918 -3.456 9.892 1.00 0.00 N ATOM 90 CA ARG A 8 -3.566 -3.774 10.475 1.00 0.00 C ATOM 91 C ARG A 8 -3.637 -4.185 11.955 1.00 0.00 C ATOM 92 O ARG A 8 -4.243 -3.491 12.745 1.00 0.00 O ATOM 93 CB ARG A 8 -2.649 -2.535 10.348 1.00 0.00 C ATOM 94 CG ARG A 8 -2.349 -2.196 8.868 1.00 0.00 C ATOM 95 CD ARG A 8 -1.370 -3.227 8.262 1.00 0.00 C ATOM 96 NE ARG A 8 -2.150 -4.157 7.389 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.402 -3.905 6.129 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.974 -2.810 5.558 1.00 0.00 N ATOM 99 NH2 ARG A 8 -3.094 -4.794 5.472 1.00 0.00 N ATOM 0 H ARG A 8 -4.942 -2.583 9.365 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.168 -4.620 9.915 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.124 -1.680 10.828 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.714 -2.719 10.876 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.277 -2.187 8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.922 -1.196 8.798 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.597 -2.722 7.683 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.865 -3.782 9.053 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.501 -5.026 7.792 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.433 -2.133 6.095 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.181 -2.633 4.575 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.414 -5.641 5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.316 -4.642 4.488 1.00 0.00 H new ATOM 113 N CYS A 9 -3.030 -5.304 12.277 1.00 0.00 N ATOM 114 CA CYS A 9 -3.016 -5.829 13.673 1.00 0.00 C ATOM 115 C CYS A 9 -1.893 -6.867 13.899 1.00 0.00 C ATOM 116 O CYS A 9 -1.218 -7.230 12.953 1.00 0.00 O ATOM 117 CB CYS A 9 -4.326 -6.478 13.898 1.00 0.00 C ATOM 118 SG CYS A 9 -4.985 -7.379 12.474 1.00 0.00 S ATOM 0 H CYS A 9 -2.530 -5.889 11.607 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.833 -5.007 14.365 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.233 -7.169 14.736 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.047 -5.715 14.192 1.00 0.00 H new HETATM 123 N HYP A 10 -1.700 -7.320 15.126 1.00 0.00 N HETATM 124 CA HYP A 10 -2.319 -6.835 16.407 1.00 0.00 C HETATM 125 C HYP A 10 -1.315 -5.872 17.107 1.00 0.00 C HETATM 126 O HYP A 10 -0.292 -5.583 16.513 1.00 0.00 O HETATM 127 CB HYP A 10 -2.556 -8.093 17.195 1.00 0.00 C HETATM 128 CG HYP A 10 -1.522 -9.129 16.627 1.00 0.00 C HETATM 129 CD HYP A 10 -0.836 -8.495 15.394 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.301 -10.208 16.126 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.806 -9.180 14.547 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.193 -8.204 15.605 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.792 -9.426 17.380 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.708 -10.894 15.753 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.402 -7.926 18.261 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.579 -8.449 17.072 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.247 -6.276 16.282 1.00 0.00 H new HETATM 138 N HYP A 11 -1.582 -5.389 18.311 1.00 0.00 N HETATM 139 CA HYP A 11 -2.813 -5.578 19.148 1.00 0.00 C HETATM 140 C HYP A 11 -3.726 -4.376 18.870 1.00 0.00 C HETATM 141 O HYP A 11 -4.252 -3.742 19.767 1.00 0.00 O HETATM 142 CB HYP A 11 -2.294 -5.623 20.584 1.00 0.00 C HETATM 143 CG HYP A 11 -0.909 -4.910 20.526 1.00 0.00 C HETATM 144 CD HYP A 11 -0.601 -4.556 19.053 1.00 0.00 C HETATM 145 OD1 HYP A 11 0.041 -5.909 20.871 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.426 -4.801 18.783 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.738 -3.493 18.854 1.00 0.00 H new HETATM 0 HG HYP A 11 -0.889 -4.027 21.164 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.942 -5.524 20.852 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -2.974 -5.113 21.267 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.197 -6.649 20.938 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.392 -6.478 18.942 1.00 0.00 H new ATOM 153 N VAL A 12 -3.876 -4.114 17.603 1.00 0.00 N ATOM 154 CA VAL A 12 -4.720 -2.975 17.138 1.00 0.00 C ATOM 155 C VAL A 12 -6.177 -3.369 16.908 1.00 0.00 C ATOM 156 O VAL A 12 -7.073 -2.568 17.096 1.00 0.00 O ATOM 157 CB VAL A 12 -4.146 -2.418 15.819 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.763 -1.031 15.503 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.609 -2.267 15.917 1.00 0.00 C ATOM 0 H VAL A 12 -3.441 -4.652 16.853 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.701 -2.224 17.928 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.394 -3.120 15.023 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.347 -0.652 14.569 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.844 -1.127 15.406 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.532 -0.337 16.311 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.221 -1.873 14.978 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.362 -1.582 16.728 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.160 -3.240 16.115 1.00 0.00 H new ATOM 169 N CYS A 13 -6.369 -4.596 16.498 1.00 0.00 N ATOM 170 CA CYS A 13 -7.747 -5.092 16.231 1.00 0.00 C ATOM 171 C CYS A 13 -8.799 -4.846 17.310 1.00 0.00 C ATOM 172 O CYS A 13 -8.506 -4.706 18.482 1.00 0.00 O ATOM 173 CB CYS A 13 -7.704 -6.582 15.972 1.00 0.00 C ATOM 174 SG CYS A 13 -6.978 -7.122 14.412 1.00 0.00 S ATOM 0 H CYS A 13 -5.626 -5.276 16.337 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.066 -4.502 15.372 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.149 -7.051 16.784 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.724 -6.964 16.021 1.00 0.00 H new ATOM 179 N CYS A 14 -10.011 -4.810 16.822 1.00 0.00 N ATOM 180 CA CYS A 14 -11.204 -4.589 17.681 1.00 0.00 C ATOM 181 C CYS A 14 -11.408 -5.809 18.589 1.00 0.00 C ATOM 182 O CYS A 14 -10.778 -6.832 18.395 1.00 0.00 O ATOM 183 CB CYS A 14 -12.417 -4.370 16.763 1.00 0.00 C ATOM 184 SG CYS A 14 -12.344 -2.956 15.637 1.00 0.00 S ATOM 0 H CYS A 14 -10.226 -4.929 15.832 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.073 -3.714 18.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.559 -5.272 16.167 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.302 -4.260 17.390 1.00 0.00 H new ATOM 189 N MET A 15 -12.281 -5.668 19.554 1.00 0.00 N ATOM 190 CA MET A 15 -12.558 -6.791 20.496 1.00 0.00 C ATOM 191 C MET A 15 -13.181 -7.973 19.734 1.00 0.00 C ATOM 192 O MET A 15 -14.299 -7.884 19.264 1.00 0.00 O ATOM 193 CB MET A 15 -13.518 -6.283 21.602 1.00 0.00 C ATOM 194 CG MET A 15 -13.114 -6.890 22.958 1.00 0.00 C ATOM 195 SD MET A 15 -14.154 -6.478 24.383 1.00 0.00 S ATOM 196 CE MET A 15 -13.414 -4.874 24.780 1.00 0.00 C ATOM 0 H MET A 15 -12.816 -4.818 19.730 1.00 0.00 H new ATOM 0 HA MET A 15 -11.631 -7.136 20.953 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.484 -5.195 21.655 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.545 -6.558 21.361 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.097 -7.975 22.853 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.094 -6.576 23.180 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.920 -4.444 25.644 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.357 -5.008 25.008 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.519 -4.204 23.927 1.00 0.00 H new ATOM 206 N GLY A 16 -12.426 -9.040 19.638 1.00 0.00 N ATOM 207 CA GLY A 16 -12.898 -10.264 18.926 1.00 0.00 C ATOM 208 C GLY A 16 -12.043 -10.527 17.684 1.00 0.00 C ATOM 209 O GLY A 16 -12.174 -11.566 17.074 1.00 0.00 O ATOM 0 H GLY A 16 -11.487 -9.113 20.030 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.850 -11.122 19.596 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.942 -10.143 18.637 1.00 0.00 H new ATOM 213 N LEU A 17 -11.197 -9.587 17.346 1.00 0.00 N ATOM 214 CA LEU A 17 -10.301 -9.705 16.161 1.00 0.00 C ATOM 215 C LEU A 17 -8.817 -9.810 16.583 1.00 0.00 C ATOM 216 O LEU A 17 -8.407 -9.219 17.563 1.00 0.00 O ATOM 217 CB LEU A 17 -10.500 -8.461 15.304 1.00 0.00 C ATOM 218 CG LEU A 17 -11.811 -8.458 14.488 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.006 -7.027 13.947 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.716 -9.405 13.287 1.00 0.00 C ATOM 0 H LEU A 17 -11.089 -8.714 17.862 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.550 -10.611 15.608 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.485 -7.583 15.949 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.658 -8.367 14.618 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.635 -8.781 15.124 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.925 -6.981 13.362 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.071 -6.328 14.781 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.160 -6.759 13.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.653 -9.382 12.731 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.901 -9.088 12.637 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.527 -10.420 13.638 1.00 0.00 H new ATOM 232 N MET A 18 -8.073 -10.567 15.815 1.00 0.00 N ATOM 233 CA MET A 18 -6.606 -10.789 16.048 1.00 0.00 C ATOM 234 C MET A 18 -5.995 -10.507 14.667 1.00 0.00 C ATOM 235 O MET A 18 -6.498 -9.639 13.992 1.00 0.00 O ATOM 236 CB MET A 18 -6.348 -12.261 16.497 1.00 0.00 C ATOM 237 CG MET A 18 -6.605 -13.278 15.364 1.00 0.00 C ATOM 238 SD MET A 18 -5.188 -14.167 14.667 1.00 0.00 S ATOM 239 CE MET A 18 -5.001 -15.472 15.911 1.00 0.00 C ATOM 0 H MET A 18 -8.437 -11.062 15.001 1.00 0.00 H new ATOM 0 HA MET A 18 -6.182 -10.162 16.833 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.318 -12.357 16.841 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.991 -12.497 17.345 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.311 -14.020 15.737 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.099 -12.749 14.549 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.183 -15.217 16.585 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.925 -15.567 16.481 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.782 -16.418 15.416 1.00 0.00 H new ATOM 249 N CYS A 19 -4.963 -11.194 14.248 1.00 0.00 N ATOM 250 CA CYS A 19 -4.400 -10.889 12.895 1.00 0.00 C ATOM 251 C CYS A 19 -3.836 -12.063 12.094 1.00 0.00 C ATOM 252 O CYS A 19 -2.972 -12.794 12.540 1.00 0.00 O ATOM 253 CB CYS A 19 -3.323 -9.826 13.076 1.00 0.00 C ATOM 254 SG CYS A 19 -3.404 -8.482 11.875 1.00 0.00 S ATOM 0 H CYS A 19 -4.494 -11.936 14.768 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.245 -10.558 12.292 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.406 -9.408 14.079 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.344 -10.301 13.008 1.00 0.00 H new ATOM 259 N SER A 20 -4.389 -12.176 10.910 1.00 0.00 N ATOM 260 CA SER A 20 -4.008 -13.228 9.936 1.00 0.00 C ATOM 261 C SER A 20 -2.824 -12.637 9.158 1.00 0.00 C ATOM 262 O SER A 20 -2.942 -12.290 8.001 1.00 0.00 O ATOM 263 CB SER A 20 -5.204 -13.519 8.988 1.00 0.00 C ATOM 264 OG SER A 20 -5.941 -14.557 9.619 1.00 0.00 O ATOM 0 H SER A 20 -5.120 -11.550 10.573 1.00 0.00 H new ATOM 0 HA SER A 20 -3.743 -14.171 10.415 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.819 -12.630 8.847 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.858 -13.827 8.001 1.00 0.00 H new ATOM 0 HG SER A 20 -5.491 -15.415 9.470 1.00 0.00 H new ATOM 270 N ARG A 21 -1.721 -12.537 9.859 1.00 0.00 N ATOM 271 CA ARG A 21 -0.427 -11.995 9.334 1.00 0.00 C ATOM 272 C ARG A 21 -0.414 -10.459 9.231 1.00 0.00 C ATOM 273 O ARG A 21 0.610 -9.898 8.886 1.00 0.00 O ATOM 274 CB ARG A 21 -0.127 -12.649 7.918 1.00 0.00 C ATOM 275 CG ARG A 21 -0.482 -11.716 6.717 1.00 0.00 C ATOM 276 CD ARG A 21 -1.046 -12.531 5.541 1.00 0.00 C ATOM 277 NE ARG A 21 -1.360 -11.591 4.415 1.00 0.00 N ATOM 278 CZ ARG A 21 -2.387 -10.776 4.446 1.00 0.00 C ATOM 279 NH1 ARG A 21 -3.196 -10.738 5.472 1.00 0.00 N ATOM 280 NH2 ARG A 21 -2.576 -10.000 3.416 1.00 0.00 N ATOM 0 H ARG A 21 -1.665 -12.828 10.835 1.00 0.00 H new ATOM 0 HA ARG A 21 0.355 -12.258 10.047 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.929 -12.913 7.864 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.692 -13.577 7.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.213 -10.971 7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.408 -11.174 6.396 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.323 -13.280 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.944 -13.067 5.848 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.753 -11.585 3.595 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.035 -11.351 6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.988 -10.096 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.936 -10.040 2.623 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.364 -9.352 3.403 1.00 0.00 H new ATOM 294 N GLY A 22 -1.523 -9.820 9.530 1.00 0.00 N ATOM 295 CA GLY A 22 -1.556 -8.323 9.440 1.00 0.00 C ATOM 296 C GLY A 22 -2.921 -7.783 9.001 1.00 0.00 C ATOM 297 O GLY A 22 -3.011 -6.657 8.561 1.00 0.00 O ATOM 0 H GLY A 22 -2.393 -10.261 9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.298 -7.900 10.411 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.795 -7.989 8.735 1.00 0.00 H new ATOM 301 N LYS A 23 -3.936 -8.597 9.126 1.00 0.00 N ATOM 302 CA LYS A 23 -5.321 -8.187 8.736 1.00 0.00 C ATOM 303 C LYS A 23 -6.235 -8.828 9.775 1.00 0.00 C ATOM 304 O LYS A 23 -6.109 -10.009 10.030 1.00 0.00 O ATOM 305 CB LYS A 23 -5.623 -8.721 7.333 1.00 0.00 C ATOM 306 CG LYS A 23 -4.916 -7.826 6.304 1.00 0.00 C ATOM 307 CD LYS A 23 -5.404 -8.159 4.882 1.00 0.00 C ATOM 308 CE LYS A 23 -4.521 -7.419 3.862 1.00 0.00 C ATOM 309 NZ LYS A 23 -4.731 -7.992 2.503 1.00 0.00 N ATOM 0 H LYS A 23 -3.863 -9.548 9.489 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.455 -7.106 8.709 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.279 -9.751 7.238 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.698 -8.727 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.113 -6.778 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.837 -7.968 6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.357 -9.234 4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.446 -7.862 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.764 -6.356 3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.472 -7.506 4.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.843 -7.942 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.029 -8.985 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.468 -7.450 2.008 1.00 0.00 H new ATOM 323 N CYS A 24 -7.122 -8.056 10.349 1.00 0.00 N ATOM 324 CA CYS A 24 -8.025 -8.646 11.374 1.00 0.00 C ATOM 325 C CYS A 24 -8.961 -9.729 10.865 1.00 0.00 C ATOM 326 O CYS A 24 -9.495 -9.695 9.774 1.00 0.00 O ATOM 327 CB CYS A 24 -8.852 -7.525 12.030 1.00 0.00 C ATOM 328 SG CYS A 24 -7.919 -6.223 12.866 1.00 0.00 S ATOM 0 H CYS A 24 -7.257 -7.064 10.156 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.370 -9.140 12.091 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.471 -7.062 11.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.529 -7.979 12.754 1.00 0.00 H new ATOM 333 N VAL A 25 -9.091 -10.672 11.754 1.00 0.00 N ATOM 334 CA VAL A 25 -9.932 -11.874 11.562 1.00 0.00 C ATOM 335 C VAL A 25 -10.382 -12.295 12.961 1.00 0.00 C ATOM 336 O VAL A 25 -9.650 -12.122 13.915 1.00 0.00 O ATOM 337 CB VAL A 25 -9.094 -12.984 10.936 1.00 0.00 C ATOM 338 CG1 VAL A 25 -9.063 -12.836 9.401 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.643 -12.954 11.501 1.00 0.00 C ATOM 0 H VAL A 25 -8.617 -10.650 12.657 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.781 -11.677 10.908 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.551 -13.941 11.188 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.461 -13.636 8.970 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.078 -12.895 9.009 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.628 -11.872 9.137 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.058 -13.752 11.044 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.184 -11.992 11.274 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.670 -13.097 12.581 1.00 0.00 H new ATOM 349 N SER A 26 -11.571 -12.824 13.034 1.00 0.00 N ATOM 350 CA SER A 26 -12.131 -13.279 14.339 1.00 0.00 C ATOM 351 C SER A 26 -11.238 -14.331 15.005 1.00 0.00 C ATOM 352 O SER A 26 -10.712 -15.217 14.357 1.00 0.00 O ATOM 353 CB SER A 26 -13.579 -13.826 14.084 1.00 0.00 C ATOM 354 OG SER A 26 -13.581 -15.230 14.311 1.00 0.00 O ATOM 0 H SER A 26 -12.188 -12.963 12.234 1.00 0.00 H new ATOM 0 HA SER A 26 -12.172 -12.439 15.033 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.291 -13.335 14.747 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.891 -13.608 13.063 1.00 0.00 H new ATOM 0 HG SER A 26 -14.481 -15.585 14.157 1.00 0.00 H new ATOM 360 N ILE A 27 -11.108 -14.171 16.296 1.00 0.00 N ATOM 361 CA ILE A 27 -10.281 -15.091 17.135 1.00 0.00 C ATOM 362 C ILE A 27 -10.663 -16.565 16.910 1.00 0.00 C ATOM 363 O ILE A 27 -9.897 -17.460 17.207 1.00 0.00 O ATOM 364 CB ILE A 27 -10.457 -14.739 18.653 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.812 -14.098 19.042 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.375 -13.735 19.066 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.980 -14.904 18.520 1.00 0.00 C ATOM 0 H ILE A 27 -11.554 -13.418 16.820 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.241 -14.957 16.838 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.392 -15.701 19.162 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.880 -14.019 20.127 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.863 -13.084 18.645 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.493 -13.487 20.121 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.391 -14.174 18.904 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.471 -12.829 18.467 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.914 -14.423 18.813 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.926 -14.960 17.433 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.943 -15.910 18.938 1.00 0.00 H new ATOM 379 N TYR A 28 -11.848 -16.753 16.385 1.00 0.00 N ATOM 380 CA TYR A 28 -12.370 -18.125 16.103 1.00 0.00 C ATOM 381 C TYR A 28 -11.863 -18.603 14.740 1.00 0.00 C ATOM 382 O TYR A 28 -11.270 -19.659 14.639 1.00 0.00 O ATOM 383 CB TYR A 28 -13.909 -18.107 16.087 1.00 0.00 C ATOM 384 CG TYR A 28 -14.474 -17.614 17.426 1.00 0.00 C ATOM 385 CD1 TYR A 28 -14.051 -18.155 18.627 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.422 -16.609 17.444 1.00 0.00 C ATOM 387 CE1 TYR A 28 -14.564 -17.697 19.820 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.936 -16.153 18.638 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.512 -16.694 19.835 1.00 0.00 C ATOM 390 OH TYR A 28 -16.026 -16.235 21.029 1.00 0.00 O ATOM 0 H TYR A 28 -12.487 -15.998 16.135 1.00 0.00 H new ATOM 0 HA TYR A 28 -12.020 -18.801 16.883 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.259 -17.461 15.282 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.285 -19.109 15.878 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.312 -18.943 18.629 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.763 -16.177 16.514 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -14.222 -18.126 20.750 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.676 -15.366 18.637 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.681 -15.527 20.853 1.00 0.00 H new ATOM 400 N GLY A 29 -12.121 -17.798 13.737 1.00 0.00 N ATOM 401 CA GLY A 29 -11.693 -18.123 12.342 1.00 0.00 C ATOM 402 C GLY A 29 -10.191 -18.415 12.309 1.00 0.00 C ATOM 403 O GLY A 29 -9.748 -19.377 11.713 1.00 0.00 O ATOM 0 H GLY A 29 -12.620 -16.913 13.830 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.248 -18.986 11.975 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.924 -17.290 11.679 1.00 0.00 H new ATOM 407 N GLU A 30 -9.470 -17.549 12.969 1.00 0.00 N ATOM 408 CA GLU A 30 -7.991 -17.655 13.064 1.00 0.00 C ATOM 409 C GLU A 30 -7.604 -17.437 14.538 1.00 0.00 C ATOM 410 O GLU A 30 -6.874 -18.277 15.039 1.00 0.00 O ATOM 411 CB GLU A 30 -7.376 -16.578 12.162 1.00 0.00 C ATOM 412 CG GLU A 30 -5.870 -16.837 11.994 1.00 0.00 C ATOM 413 CD GLU A 30 -5.641 -17.834 10.843 1.00 0.00 C ATOM 414 OE1 GLU A 30 -5.640 -19.018 11.141 1.00 0.00 O ATOM 415 OE2 GLU A 30 -5.482 -17.357 9.730 1.00 0.00 O ATOM 416 OXT GLU A 30 -8.060 -16.445 15.084 1.00 0.00 O ATOM 0 H GLU A 30 -9.862 -16.747 13.462 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.626 -18.629 12.739 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.866 -16.583 11.188 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.538 -15.591 12.596 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.351 -15.901 11.786 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.454 -17.234 12.920 1.00 0.00 H new TER 423 GLU A 30