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+ 132:sc= 0.0629 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -170:sc= -0.244 USER MOD Single : A 7 SER OG : rot 95:sc= 0.257 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.0348 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 -173:sc= -0.29 (180deg=-0.426) USER MOD Single : A 20 SER OG : rot -170:sc= -2.94! USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0.332 (180deg=0.326) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.362 4.609 16.583 1.00 0.00 N ATOM 2 CA SER A 1 -11.267 3.430 16.703 1.00 0.00 C ATOM 3 C SER A 1 -10.467 2.134 16.514 1.00 0.00 C ATOM 4 O SER A 1 -9.424 2.128 15.889 1.00 0.00 O ATOM 5 CB SER A 1 -12.369 3.495 15.633 1.00 0.00 C ATOM 6 OG SER A 1 -13.089 4.677 15.951 1.00 0.00 O ATOM 0 H1 SER A 1 -10.788 5.310 15.943 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.222 5.036 17.521 1.00 0.00 H new ATOM 0 H3 SER A 1 -9.444 4.304 16.201 1.00 0.00 H new ATOM 0 HA SER A 1 -11.720 3.443 17.694 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.948 3.543 14.629 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.011 2.615 15.668 1.00 0.00 H new ATOM 0 HG SER A 1 -13.819 4.798 15.309 1.00 0.00 H new ATOM 14 N CYS A 2 -10.992 1.068 17.065 1.00 0.00 N ATOM 15 CA CYS A 2 -10.320 -0.266 16.961 1.00 0.00 C ATOM 16 C CYS A 2 -10.251 -0.736 15.501 1.00 0.00 C ATOM 17 O CYS A 2 -11.048 -0.333 14.676 1.00 0.00 O ATOM 18 CB CYS A 2 -11.108 -1.280 17.795 1.00 0.00 C ATOM 19 SG CYS A 2 -12.762 -1.736 17.216 1.00 0.00 S ATOM 0 H CYS A 2 -11.867 1.064 17.589 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.300 -0.180 17.335 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.514 -2.191 17.866 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.203 -0.882 18.805 1.00 0.00 H new ATOM 24 N SER A 3 -9.289 -1.582 15.236 1.00 0.00 N ATOM 25 CA SER A 3 -9.087 -2.130 13.866 1.00 0.00 C ATOM 26 C SER A 3 -10.073 -3.293 13.646 1.00 0.00 C ATOM 27 O SER A 3 -9.883 -4.383 14.146 1.00 0.00 O ATOM 28 CB SER A 3 -7.600 -2.577 13.777 1.00 0.00 C ATOM 29 OG SER A 3 -6.930 -1.464 13.205 1.00 0.00 O ATOM 0 H SER A 3 -8.622 -1.922 15.929 1.00 0.00 H new ATOM 0 HA SER A 3 -9.283 -1.397 13.084 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.199 -2.820 14.761 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.489 -3.468 13.159 1.00 0.00 H new ATOM 0 HG SER A 3 -6.012 -1.718 12.975 1.00 0.00 H new ATOM 35 N GLY A 4 -11.119 -3.032 12.904 1.00 0.00 N ATOM 36 CA GLY A 4 -12.131 -4.087 12.627 1.00 0.00 C ATOM 37 C GLY A 4 -11.588 -5.022 11.537 1.00 0.00 C ATOM 38 O GLY A 4 -10.455 -4.887 11.122 1.00 0.00 O ATOM 0 H GLY A 4 -11.314 -2.126 12.477 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.346 -4.651 13.535 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.068 -3.635 12.303 1.00 0.00 H new ATOM 42 N ARG A 5 -12.403 -5.942 11.092 1.00 0.00 N ATOM 43 CA ARG A 5 -11.978 -6.913 10.033 1.00 0.00 C ATOM 44 C ARG A 5 -11.110 -6.344 8.895 1.00 0.00 C ATOM 45 O ARG A 5 -11.480 -5.413 8.207 1.00 0.00 O ATOM 46 CB ARG A 5 -13.247 -7.558 9.428 1.00 0.00 C ATOM 47 CG ARG A 5 -13.699 -8.747 10.307 1.00 0.00 C ATOM 48 CD ARG A 5 -14.881 -9.468 9.639 1.00 0.00 C ATOM 49 NE ARG A 5 -14.351 -10.281 8.500 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.144 -10.984 7.731 1.00 0.00 C ATOM 51 NH1 ARG A 5 -16.435 -10.997 7.935 1.00 0.00 N ATOM 52 NH2 ARG A 5 -14.606 -11.669 6.760 1.00 0.00 N ATOM 0 H ARG A 5 -13.361 -6.066 11.421 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.332 -7.631 10.539 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.045 -6.819 9.361 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.044 -7.900 8.413 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.871 -9.441 10.449 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.990 -8.391 11.295 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.391 -10.109 10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.614 -8.745 9.281 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.347 -10.288 8.318 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.836 -10.455 8.701 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.042 -11.549 7.329 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.596 -11.646 6.618 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.195 -12.227 6.142 1.00 0.00 H new ATOM 66 N ASP A 6 -9.964 -6.974 8.786 1.00 0.00 N ATOM 67 CA ASP A 6 -8.897 -6.674 7.773 1.00 0.00 C ATOM 68 C ASP A 6 -7.975 -5.488 8.081 1.00 0.00 C ATOM 69 O ASP A 6 -7.096 -5.182 7.298 1.00 0.00 O ATOM 70 CB ASP A 6 -9.556 -6.434 6.392 1.00 0.00 C ATOM 71 CG ASP A 6 -8.635 -6.994 5.294 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.664 -8.204 5.130 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.954 -6.191 4.679 1.00 0.00 O ATOM 0 H ASP A 6 -9.709 -7.742 9.407 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.252 -7.553 7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.531 -6.920 6.350 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.724 -5.369 6.235 1.00 0.00 H new ATOM 78 N SER A 7 -8.184 -4.853 9.200 1.00 0.00 N ATOM 79 CA SER A 7 -7.327 -3.680 9.581 1.00 0.00 C ATOM 80 C SER A 7 -5.973 -4.137 10.165 1.00 0.00 C ATOM 81 O SER A 7 -5.865 -5.240 10.660 1.00 0.00 O ATOM 82 CB SER A 7 -8.110 -2.859 10.599 1.00 0.00 C ATOM 83 OG SER A 7 -9.275 -2.466 9.892 1.00 0.00 O ATOM 0 H SER A 7 -8.912 -5.091 9.874 1.00 0.00 H new ATOM 0 HA SER A 7 -7.097 -3.081 8.700 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.358 -3.448 11.482 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.539 -1.996 10.941 1.00 0.00 H new ATOM 0 HG SER A 7 -9.999 -3.100 10.077 1.00 0.00 H new ATOM 89 N ARG A 8 -4.983 -3.274 10.085 1.00 0.00 N ATOM 90 CA ARG A 8 -3.611 -3.580 10.610 1.00 0.00 C ATOM 91 C ARG A 8 -3.634 -3.934 12.098 1.00 0.00 C ATOM 92 O ARG A 8 -4.218 -3.230 12.897 1.00 0.00 O ATOM 93 CB ARG A 8 -2.709 -2.353 10.374 1.00 0.00 C ATOM 94 CG ARG A 8 -2.014 -2.447 8.995 1.00 0.00 C ATOM 95 CD ARG A 8 -3.034 -2.745 7.874 1.00 0.00 C ATOM 96 NE ARG A 8 -2.457 -2.324 6.558 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.464 -1.073 6.166 1.00 0.00 C ATOM 98 NH1 ARG A 8 -2.977 -0.140 6.923 1.00 0.00 N ATOM 99 NH2 ARG A 8 -1.944 -0.794 5.002 1.00 0.00 N ATOM 0 H ARG A 8 -5.073 -2.348 9.667 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.222 -4.449 10.079 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.304 -1.441 10.426 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.959 -2.289 11.162 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.497 -1.511 8.781 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.257 -3.231 9.019 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.273 -3.808 7.856 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.966 -2.212 8.063 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.046 -3.031 5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.378 -0.382 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.977 0.830 6.608 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.549 -1.539 4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.933 0.169 4.666 1.00 0.00 H new ATOM 113 N CYS A 9 -2.986 -5.032 12.397 1.00 0.00 N ATOM 114 CA CYS A 9 -2.895 -5.559 13.789 1.00 0.00 C ATOM 115 C CYS A 9 -1.726 -6.557 13.962 1.00 0.00 C ATOM 116 O CYS A 9 -1.037 -6.839 13.000 1.00 0.00 O ATOM 117 CB CYS A 9 -4.179 -6.242 14.037 1.00 0.00 C ATOM 118 SG CYS A 9 -4.854 -7.061 12.571 1.00 0.00 S ATOM 0 H CYS A 9 -2.500 -5.603 11.706 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.706 -4.747 14.492 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.042 -6.981 14.826 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.904 -5.515 14.404 1.00 0.00 H new HETATM 123 N HYP A 10 -1.513 -7.066 15.165 1.00 0.00 N HETATM 124 CA HYP A 10 -2.158 -6.687 16.471 1.00 0.00 C HETATM 125 C HYP A 10 -1.211 -5.732 17.254 1.00 0.00 C HETATM 126 O HYP A 10 -0.175 -5.383 16.719 1.00 0.00 O HETATM 127 CB HYP A 10 -2.352 -8.001 17.175 1.00 0.00 C HETATM 128 CG HYP A 10 -1.253 -8.946 16.564 1.00 0.00 C HETATM 129 CD HYP A 10 -0.588 -8.205 15.377 1.00 0.00 C HETATM 130 OD1 HYP A 10 -1.963 -10.036 15.990 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.511 -8.838 14.493 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.421 -7.871 15.619 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.518 -9.245 17.311 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.328 -10.665 15.588 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.229 -7.895 18.253 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.353 -8.397 17.006 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.103 -6.154 16.363 1.00 0.00 H new HETATM 138 N HYP A 11 -1.544 -5.318 18.468 1.00 0.00 N HETATM 139 CA HYP A 11 -2.800 -5.590 19.242 1.00 0.00 C HETATM 140 C HYP A 11 -3.734 -4.395 18.992 1.00 0.00 C HETATM 141 O HYP A 11 -4.266 -3.790 19.903 1.00 0.00 O HETATM 142 CB HYP A 11 -2.336 -5.704 20.692 1.00 0.00 C HETATM 143 CG HYP A 11 -0.980 -4.935 20.732 1.00 0.00 C HETATM 144 CD HYP A 11 -0.628 -4.488 19.294 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.005 -5.916 21.062 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.418 -4.677 19.055 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.801 -3.422 19.146 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.021 -4.088 21.417 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.880 -5.497 21.103 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.062 -5.264 21.376 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.210 -6.746 20.987 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.345 -6.493 18.965 1.00 0.00 H new ATOM 153 N VAL A 12 -3.889 -4.110 17.732 1.00 0.00 N ATOM 154 CA VAL A 12 -4.750 -2.975 17.288 1.00 0.00 C ATOM 155 C VAL A 12 -6.207 -3.358 17.042 1.00 0.00 C ATOM 156 O VAL A 12 -7.100 -2.555 17.233 1.00 0.00 O ATOM 157 CB VAL A 12 -4.178 -2.385 15.983 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.781 -0.983 15.717 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.637 -2.258 16.061 1.00 0.00 C ATOM 0 H VAL A 12 -3.446 -4.626 16.972 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.742 -2.252 18.104 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.442 -3.062 15.171 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.368 -0.579 14.793 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.864 -1.064 15.626 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.536 -0.318 16.545 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.259 -1.840 15.128 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.367 -1.602 16.889 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.198 -3.243 16.221 1.00 0.00 H new ATOM 169 N CYS A 13 -6.414 -4.575 16.616 1.00 0.00 N ATOM 170 CA CYS A 13 -7.803 -5.027 16.340 1.00 0.00 C ATOM 171 C CYS A 13 -8.813 -4.960 17.479 1.00 0.00 C ATOM 172 O CYS A 13 -8.493 -4.891 18.650 1.00 0.00 O ATOM 173 CB CYS A 13 -7.765 -6.451 15.829 1.00 0.00 C ATOM 174 SG CYS A 13 -6.945 -6.705 14.243 1.00 0.00 S ATOM 0 H CYS A 13 -5.686 -5.269 16.449 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.166 -4.302 15.612 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.267 -7.070 16.575 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.790 -6.813 15.747 1.00 0.00 H new ATOM 179 N CYS A 14 -10.032 -4.987 17.014 1.00 0.00 N ATOM 180 CA CYS A 14 -11.243 -4.936 17.868 1.00 0.00 C ATOM 181 C CYS A 14 -11.383 -6.217 18.698 1.00 0.00 C ATOM 182 O CYS A 14 -10.678 -7.183 18.475 1.00 0.00 O ATOM 183 CB CYS A 14 -12.431 -4.728 16.921 1.00 0.00 C ATOM 184 SG CYS A 14 -12.407 -3.231 15.904 1.00 0.00 S ATOM 0 H CYS A 14 -10.242 -5.046 16.018 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.188 -4.122 18.591 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.491 -5.590 16.256 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.344 -4.720 17.517 1.00 0.00 H new ATOM 189 N MET A 15 -12.295 -6.176 19.636 1.00 0.00 N ATOM 190 CA MET A 15 -12.542 -7.350 20.521 1.00 0.00 C ATOM 191 C MET A 15 -13.108 -8.522 19.709 1.00 0.00 C ATOM 192 O MET A 15 -14.243 -8.489 19.272 1.00 0.00 O ATOM 193 CB MET A 15 -13.540 -6.938 21.633 1.00 0.00 C ATOM 194 CG MET A 15 -12.769 -6.499 22.890 1.00 0.00 C ATOM 195 SD MET A 15 -13.738 -6.227 24.396 1.00 0.00 S ATOM 196 CE MET A 15 -13.763 -7.936 24.997 1.00 0.00 C ATOM 0 H MET A 15 -12.886 -5.367 19.827 1.00 0.00 H new ATOM 0 HA MET A 15 -11.602 -7.671 20.971 1.00 0.00 H new ATOM 0 HB2 MET A 15 -14.174 -6.124 21.282 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.197 -7.774 21.872 1.00 0.00 H new ATOM 0 HG2 MET A 15 -12.014 -7.255 23.105 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.239 -5.576 22.657 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.321 -7.985 25.932 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.241 -8.576 24.255 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.742 -8.277 25.166 1.00 0.00 H new ATOM 206 N GLY A 16 -12.279 -9.520 19.538 1.00 0.00 N ATOM 207 CA GLY A 16 -12.665 -10.740 18.772 1.00 0.00 C ATOM 208 C GLY A 16 -11.751 -10.883 17.556 1.00 0.00 C ATOM 209 O GLY A 16 -11.633 -11.954 17.003 1.00 0.00 O ATOM 0 H GLY A 16 -11.328 -9.539 19.907 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.585 -11.622 19.407 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.705 -10.669 18.453 1.00 0.00 H new ATOM 213 N LEU A 17 -11.130 -9.794 17.177 1.00 0.00 N ATOM 214 CA LEU A 17 -10.205 -9.770 16.007 1.00 0.00 C ATOM 215 C LEU A 17 -8.723 -9.759 16.437 1.00 0.00 C ATOM 216 O LEU A 17 -8.372 -9.144 17.425 1.00 0.00 O ATOM 217 CB LEU A 17 -10.510 -8.514 15.195 1.00 0.00 C ATOM 218 CG LEU A 17 -11.804 -8.640 14.363 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.253 -7.228 13.933 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.537 -9.456 13.089 1.00 0.00 C ATOM 0 H LEU A 17 -11.231 -8.894 17.647 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.361 -10.673 15.418 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.599 -7.663 15.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.673 -8.306 14.528 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.567 -9.133 14.965 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.167 -7.301 13.344 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.439 -6.620 14.818 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.470 -6.764 13.333 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.457 -9.538 12.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.775 -8.957 12.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.189 -10.453 13.361 1.00 0.00 H new ATOM 232 N MET A 18 -7.910 -10.448 15.670 1.00 0.00 N ATOM 233 CA MET A 18 -6.433 -10.538 15.931 1.00 0.00 C ATOM 234 C MET A 18 -5.783 -10.178 14.583 1.00 0.00 C ATOM 235 O MET A 18 -6.207 -9.210 13.994 1.00 0.00 O ATOM 236 CB MET A 18 -6.070 -11.985 16.386 1.00 0.00 C ATOM 237 CG MET A 18 -6.413 -13.045 15.321 1.00 0.00 C ATOM 238 SD MET A 18 -5.277 -14.444 15.141 1.00 0.00 S ATOM 239 CE MET A 18 -5.947 -15.503 16.447 1.00 0.00 C ATOM 0 H MET A 18 -8.218 -10.968 14.848 1.00 0.00 H new ATOM 0 HA MET A 18 -6.090 -9.874 16.724 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.005 -12.034 16.612 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.603 -12.216 17.308 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.403 -13.442 15.547 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.484 -12.543 14.356 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.300 -16.370 16.580 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.998 -14.942 17.380 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.947 -15.835 16.169 1.00 0.00 H new ATOM 249 N CYS A 19 -4.803 -10.905 14.103 1.00 0.00 N ATOM 250 CA CYS A 19 -4.194 -10.537 12.784 1.00 0.00 C ATOM 251 C CYS A 19 -3.569 -11.680 11.993 1.00 0.00 C ATOM 252 O CYS A 19 -2.684 -12.375 12.455 1.00 0.00 O ATOM 253 CB CYS A 19 -3.137 -9.463 13.015 1.00 0.00 C ATOM 254 SG CYS A 19 -3.259 -8.075 11.867 1.00 0.00 S ATOM 0 H CYS A 19 -4.403 -11.725 14.558 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.026 -10.190 12.172 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.227 -9.090 14.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.148 -9.912 12.926 1.00 0.00 H new ATOM 259 N SER A 20 -4.091 -11.813 10.799 1.00 0.00 N ATOM 260 CA SER A 20 -3.639 -12.849 9.840 1.00 0.00 C ATOM 261 C SER A 20 -2.518 -12.183 9.029 1.00 0.00 C ATOM 262 O SER A 20 -2.677 -11.864 7.866 1.00 0.00 O ATOM 263 CB SER A 20 -4.820 -13.257 8.929 1.00 0.00 C ATOM 264 OG SER A 20 -5.432 -14.333 9.622 1.00 0.00 O ATOM 0 H SER A 20 -4.840 -11.219 10.444 1.00 0.00 H new ATOM 0 HA SER A 20 -3.286 -13.756 10.331 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.515 -12.430 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.475 -13.563 7.941 1.00 0.00 H new ATOM 0 HG SER A 20 -6.097 -14.759 9.042 1.00 0.00 H new ATOM 270 N ARG A 21 -1.417 -11.994 9.716 1.00 0.00 N ATOM 271 CA ARG A 21 -0.173 -11.366 9.161 1.00 0.00 C ATOM 272 C ARG A 21 -0.242 -9.829 9.094 1.00 0.00 C ATOM 273 O ARG A 21 0.757 -9.191 8.821 1.00 0.00 O ATOM 274 CB ARG A 21 0.104 -11.933 7.735 1.00 0.00 C ATOM 275 CG ARG A 21 1.561 -11.652 7.360 1.00 0.00 C ATOM 276 CD ARG A 21 1.957 -12.464 6.108 1.00 0.00 C ATOM 277 NE ARG A 21 2.892 -11.634 5.285 1.00 0.00 N ATOM 278 CZ ARG A 21 3.271 -12.008 4.088 1.00 0.00 C ATOM 279 NH1 ARG A 21 2.841 -13.131 3.574 1.00 0.00 N ATOM 280 NH2 ARG A 21 4.087 -11.231 3.430 1.00 0.00 N ATOM 0 H ARG A 21 -1.327 -12.266 10.695 1.00 0.00 H new ATOM 0 HA ARG A 21 0.638 -11.617 9.845 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.090 -13.005 7.712 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.567 -11.472 7.010 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.696 -10.587 7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.215 -11.912 8.193 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.435 -13.400 6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.071 -12.725 5.529 1.00 0.00 H new ATOM 0 HE ARG A 21 3.243 -10.755 5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.205 -13.725 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.142 -13.413 2.641 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.412 -10.360 3.850 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.400 -11.495 2.496 1.00 0.00 H new ATOM 294 N GLY A 22 -1.398 -9.269 9.348 1.00 0.00 N ATOM 295 CA GLY A 22 -1.525 -7.772 9.293 1.00 0.00 C ATOM 296 C GLY A 22 -2.921 -7.307 8.868 1.00 0.00 C ATOM 297 O GLY A 22 -3.093 -6.180 8.448 1.00 0.00 O ATOM 0 H GLY A 22 -2.252 -9.772 9.589 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.292 -7.357 10.273 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.787 -7.375 8.595 1.00 0.00 H new ATOM 301 N LYS A 23 -3.874 -8.193 8.990 1.00 0.00 N ATOM 302 CA LYS A 23 -5.289 -7.886 8.619 1.00 0.00 C ATOM 303 C LYS A 23 -6.135 -8.571 9.687 1.00 0.00 C ATOM 304 O LYS A 23 -5.925 -9.740 9.947 1.00 0.00 O ATOM 305 CB LYS A 23 -5.584 -8.471 7.232 1.00 0.00 C ATOM 306 CG LYS A 23 -5.005 -7.546 6.145 1.00 0.00 C ATOM 307 CD LYS A 23 -5.179 -8.208 4.761 1.00 0.00 C ATOM 308 CE LYS A 23 -4.861 -7.189 3.642 1.00 0.00 C ATOM 309 NZ LYS A 23 -5.948 -7.192 2.623 1.00 0.00 N ATOM 0 H LYS A 23 -3.728 -9.140 9.340 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.495 -6.817 8.573 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.148 -9.466 7.146 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.660 -8.581 7.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.512 -6.581 6.165 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.949 -7.355 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.519 -9.071 4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.199 -8.575 4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.754 -6.191 4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.910 -7.439 3.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.701 -6.542 1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.065 -8.153 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.838 -6.883 3.064 1.00 0.00 H new ATOM 323 N CYS A 24 -7.058 -7.855 10.279 1.00 0.00 N ATOM 324 CA CYS A 24 -7.899 -8.488 11.331 1.00 0.00 C ATOM 325 C CYS A 24 -8.747 -9.642 10.820 1.00 0.00 C ATOM 326 O CYS A 24 -9.289 -9.621 9.732 1.00 0.00 O ATOM 327 CB CYS A 24 -8.818 -7.428 11.964 1.00 0.00 C ATOM 328 SG CYS A 24 -8.051 -5.975 12.720 1.00 0.00 S ATOM 0 H CYS A 24 -7.261 -6.875 10.081 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.211 -8.902 12.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.505 -7.079 11.193 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.420 -7.922 12.727 1.00 0.00 H new ATOM 333 N VAL A 25 -8.808 -10.623 11.677 1.00 0.00 N ATOM 334 CA VAL A 25 -9.569 -11.865 11.419 1.00 0.00 C ATOM 335 C VAL A 25 -10.089 -12.357 12.768 1.00 0.00 C ATOM 336 O VAL A 25 -9.428 -12.224 13.779 1.00 0.00 O ATOM 337 CB VAL A 25 -8.651 -12.927 10.811 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.505 -12.699 9.290 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.258 -12.923 11.494 1.00 0.00 C ATOM 0 H VAL A 25 -8.339 -10.607 12.583 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.386 -11.678 10.722 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.105 -13.903 10.981 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.849 -13.461 8.869 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.485 -12.762 8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.078 -11.713 9.109 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.628 -13.688 11.040 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.792 -11.946 11.365 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.374 -13.132 12.558 1.00 0.00 H new ATOM 349 N SER A 26 -11.268 -12.904 12.711 1.00 0.00 N ATOM 350 CA SER A 26 -11.948 -13.446 13.912 1.00 0.00 C ATOM 351 C SER A 26 -11.179 -14.612 14.531 1.00 0.00 C ATOM 352 O SER A 26 -10.937 -15.624 13.903 1.00 0.00 O ATOM 353 CB SER A 26 -13.336 -13.908 13.509 1.00 0.00 C ATOM 354 OG SER A 26 -14.088 -12.708 13.406 1.00 0.00 O ATOM 0 H SER A 26 -11.805 -13.000 11.849 1.00 0.00 H new ATOM 0 HA SER A 26 -12.001 -12.659 14.664 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.316 -14.448 12.562 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.762 -14.582 14.252 1.00 0.00 H new ATOM 0 HG SER A 26 -15.008 -12.920 13.144 1.00 0.00 H new ATOM 360 N ILE A 27 -10.826 -14.407 15.769 1.00 0.00 N ATOM 361 CA ILE A 27 -10.070 -15.410 16.571 1.00 0.00 C ATOM 362 C ILE A 27 -10.863 -16.721 16.618 1.00 0.00 C ATOM 363 O ILE A 27 -10.309 -17.803 16.632 1.00 0.00 O ATOM 364 CB ILE A 27 -9.856 -14.837 17.991 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.200 -14.507 18.695 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.964 -13.571 17.930 1.00 0.00 C ATOM 367 CD1 ILE A 27 -11.584 -15.702 19.569 1.00 0.00 C ATOM 0 H ILE A 27 -11.040 -13.549 16.278 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.099 -15.616 16.121 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.356 -15.606 18.580 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.101 -13.607 19.302 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.978 -14.309 17.957 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.821 -13.178 18.936 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.996 -13.828 17.500 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.447 -12.815 17.310 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.527 -15.494 20.075 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.695 -16.589 18.945 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.804 -15.876 20.311 1.00 0.00 H new ATOM 379 N TYR A 28 -12.157 -16.534 16.639 1.00 0.00 N ATOM 380 CA TYR A 28 -13.136 -17.660 16.684 1.00 0.00 C ATOM 381 C TYR A 28 -12.879 -18.611 15.511 1.00 0.00 C ATOM 382 O TYR A 28 -12.732 -19.804 15.695 1.00 0.00 O ATOM 383 CB TYR A 28 -14.557 -17.081 16.600 1.00 0.00 C ATOM 384 CG TYR A 28 -14.761 -16.022 17.697 1.00 0.00 C ATOM 385 CD1 TYR A 28 -15.122 -16.395 18.976 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.582 -14.680 17.416 1.00 0.00 C ATOM 387 CE1 TYR A 28 -15.302 -15.443 19.958 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.763 -13.731 18.397 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.123 -14.104 19.675 1.00 0.00 C ATOM 390 OH TYR A 28 -15.302 -13.151 20.655 1.00 0.00 O ATOM 0 H TYR A 28 -12.590 -15.611 16.626 1.00 0.00 H new ATOM 0 HA TYR A 28 -13.025 -18.218 17.614 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.719 -16.635 15.619 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -15.291 -17.879 16.713 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -15.265 -17.440 19.210 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.298 -14.374 16.420 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -15.585 -15.747 20.955 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.622 -12.686 18.164 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.134 -12.261 20.281 1.00 0.00 H new ATOM 400 N GLY A 29 -12.836 -18.032 14.336 1.00 0.00 N ATOM 401 CA GLY A 29 -12.593 -18.822 13.098 1.00 0.00 C ATOM 402 C GLY A 29 -11.153 -19.341 13.111 1.00 0.00 C ATOM 403 O GLY A 29 -10.907 -20.517 12.929 1.00 0.00 O ATOM 0 H GLY A 29 -12.961 -17.031 14.185 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.293 -19.656 13.040 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.762 -18.203 12.217 1.00 0.00 H new ATOM 407 N GLU A 30 -10.253 -18.418 13.335 1.00 0.00 N ATOM 408 CA GLU A 30 -8.796 -18.714 13.388 1.00 0.00 C ATOM 409 C GLU A 30 -8.164 -17.687 14.350 1.00 0.00 C ATOM 410 O GLU A 30 -7.688 -18.129 15.383 1.00 0.00 O ATOM 411 CB GLU A 30 -8.212 -18.573 11.966 1.00 0.00 C ATOM 412 CG GLU A 30 -8.167 -19.947 11.249 1.00 0.00 C ATOM 413 CD GLU A 30 -9.071 -19.906 10.003 1.00 0.00 C ATOM 414 OE1 GLU A 30 -10.264 -20.081 10.189 1.00 0.00 O ATOM 415 OE2 GLU A 30 -8.518 -19.700 8.935 1.00 0.00 O ATOM 416 OXT GLU A 30 -8.193 -16.515 14.004 1.00 0.00 O ATOM 0 H GLU A 30 -10.482 -17.436 13.489 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.594 -19.725 13.740 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.818 -17.876 11.387 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.207 -18.154 12.021 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.143 -20.185 10.961 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.499 -20.734 11.926 1.00 0.00 H new TER 423 GLU A 30