USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -149:sc= 0.0856 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0402 USER MOD Single : A 3 SER OG : rot 180:sc= -0.258 USER MOD Single : A 7 SER OG : rot 96:sc= 0.274 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.014 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 -166:sc= -0.0976 (180deg=-0.45) USER MOD Single : A 20 SER OG : rot 180:sc= -3.58! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 170:sc= 0.43 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.407 4.550 16.818 1.00 0.00 N ATOM 2 CA SER A 1 -11.338 3.413 16.566 1.00 0.00 C ATOM 3 C SER A 1 -10.541 2.113 16.385 1.00 0.00 C ATOM 4 O SER A 1 -9.491 2.106 15.771 1.00 0.00 O ATOM 5 CB SER A 1 -12.171 3.684 15.295 1.00 0.00 C ATOM 6 OG SER A 1 -11.214 3.952 14.279 1.00 0.00 O ATOM 0 H1 SER A 1 -10.873 5.252 17.427 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.549 4.198 17.289 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.148 4.994 15.914 1.00 0.00 H new ATOM 0 HA SER A 1 -12.006 3.312 17.421 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.790 2.824 15.038 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.844 4.530 15.437 1.00 0.00 H new ATOM 0 HG SER A 1 -11.676 4.133 13.434 1.00 0.00 H new ATOM 14 N CYS A 2 -11.074 1.047 16.928 1.00 0.00 N ATOM 15 CA CYS A 2 -10.405 -0.289 16.829 1.00 0.00 C ATOM 16 C CYS A 2 -10.325 -0.775 15.374 1.00 0.00 C ATOM 17 O CYS A 2 -11.090 -0.352 14.528 1.00 0.00 O ATOM 18 CB CYS A 2 -11.193 -1.300 17.666 1.00 0.00 C ATOM 19 SG CYS A 2 -12.832 -1.791 17.072 1.00 0.00 S ATOM 0 H CYS A 2 -11.955 1.045 17.442 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.386 -0.194 17.204 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.587 -2.201 17.761 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.309 -0.887 18.668 1.00 0.00 H new ATOM 24 N SER A 3 -9.388 -1.658 15.141 1.00 0.00 N ATOM 25 CA SER A 3 -9.170 -2.234 13.787 1.00 0.00 C ATOM 26 C SER A 3 -10.118 -3.430 13.578 1.00 0.00 C ATOM 27 O SER A 3 -9.911 -4.500 14.113 1.00 0.00 O ATOM 28 CB SER A 3 -7.671 -2.634 13.718 1.00 0.00 C ATOM 29 OG SER A 3 -7.031 -1.504 13.144 1.00 0.00 O ATOM 0 H SER A 3 -8.750 -2.011 15.855 1.00 0.00 H new ATOM 0 HA SER A 3 -9.392 -1.526 12.988 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.273 -2.856 14.708 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.525 -3.526 13.108 1.00 0.00 H new ATOM 0 HG SER A 3 -6.069 -1.677 13.067 1.00 0.00 H new ATOM 35 N GLY A 4 -11.152 -3.223 12.804 1.00 0.00 N ATOM 36 CA GLY A 4 -12.129 -4.311 12.533 1.00 0.00 C ATOM 37 C GLY A 4 -11.539 -5.248 11.469 1.00 0.00 C ATOM 38 O GLY A 4 -10.419 -5.056 11.039 1.00 0.00 O ATOM 0 H GLY A 4 -11.360 -2.336 12.345 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.342 -4.864 13.448 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.074 -3.893 12.186 1.00 0.00 H new ATOM 42 N ARG A 5 -12.299 -6.232 11.060 1.00 0.00 N ATOM 43 CA ARG A 5 -11.818 -7.208 10.031 1.00 0.00 C ATOM 44 C ARG A 5 -10.997 -6.609 8.873 1.00 0.00 C ATOM 45 O ARG A 5 -11.421 -5.683 8.212 1.00 0.00 O ATOM 46 CB ARG A 5 -13.049 -7.955 9.457 1.00 0.00 C ATOM 47 CG ARG A 5 -13.264 -9.268 10.246 1.00 0.00 C ATOM 48 CD ARG A 5 -14.400 -10.093 9.601 1.00 0.00 C ATOM 49 NE ARG A 5 -13.814 -11.319 8.971 1.00 0.00 N ATOM 50 CZ ARG A 5 -13.449 -12.358 9.682 1.00 0.00 C ATOM 51 NH1 ARG A 5 -13.578 -12.363 10.984 1.00 0.00 N ATOM 52 NH2 ARG A 5 -12.955 -13.385 9.050 1.00 0.00 N ATOM 0 H ARG A 5 -13.245 -6.404 11.399 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.125 -7.872 10.548 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.936 -7.326 9.527 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.896 -8.173 8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.342 -9.850 10.258 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.511 -9.042 11.283 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.137 -10.372 10.354 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.920 -9.496 8.852 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.695 -11.346 7.958 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.968 -11.550 11.461 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.289 -13.180 11.522 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.863 -13.363 8.034 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.660 -14.211 9.571 1.00 0.00 H new ATOM 66 N ASP A 6 -9.836 -7.203 8.721 1.00 0.00 N ATOM 67 CA ASP A 6 -8.794 -6.874 7.683 1.00 0.00 C ATOM 68 C ASP A 6 -7.866 -5.696 8.004 1.00 0.00 C ATOM 69 O ASP A 6 -6.980 -5.388 7.228 1.00 0.00 O ATOM 70 CB ASP A 6 -9.464 -6.580 6.313 1.00 0.00 C ATOM 71 CG ASP A 6 -10.238 -7.825 5.845 1.00 0.00 C ATOM 72 OD1 ASP A 6 -9.596 -8.650 5.214 1.00 0.00 O ATOM 73 OD2 ASP A 6 -11.420 -7.882 6.141 1.00 0.00 O ATOM 0 H ASP A 6 -9.545 -7.969 9.329 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.169 -7.767 7.664 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.140 -5.730 6.401 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.707 -6.310 5.576 1.00 0.00 H new ATOM 78 N SER A 7 -8.078 -5.064 9.126 1.00 0.00 N ATOM 79 CA SER A 7 -7.217 -3.900 9.522 1.00 0.00 C ATOM 80 C SER A 7 -5.870 -4.361 10.117 1.00 0.00 C ATOM 81 O SER A 7 -5.780 -5.450 10.651 1.00 0.00 O ATOM 82 CB SER A 7 -8.006 -3.081 10.538 1.00 0.00 C ATOM 83 OG SER A 7 -9.159 -2.672 9.821 1.00 0.00 O ATOM 0 H SER A 7 -8.813 -5.301 9.792 1.00 0.00 H new ATOM 0 HA SER A 7 -6.974 -3.301 8.644 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.269 -3.675 11.413 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.432 -2.226 10.894 1.00 0.00 H new ATOM 0 HG SER A 7 -9.895 -3.292 10.005 1.00 0.00 H new ATOM 89 N ARG A 8 -4.867 -3.518 10.003 1.00 0.00 N ATOM 90 CA ARG A 8 -3.498 -3.832 10.535 1.00 0.00 C ATOM 91 C ARG A 8 -3.538 -4.119 12.041 1.00 0.00 C ATOM 92 O ARG A 8 -4.118 -3.364 12.798 1.00 0.00 O ATOM 93 CB ARG A 8 -2.564 -2.635 10.256 1.00 0.00 C ATOM 94 CG ARG A 8 -1.987 -2.738 8.824 1.00 0.00 C ATOM 95 CD ARG A 8 -0.698 -3.604 8.820 1.00 0.00 C ATOM 96 NE ARG A 8 -0.922 -4.799 7.948 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.914 -4.719 6.640 1.00 0.00 C ATOM 98 NH1 ARG A 8 -0.707 -3.576 6.041 1.00 0.00 N ATOM 99 NH2 ARG A 8 -1.120 -5.813 5.961 1.00 0.00 N ATOM 0 H ARG A 8 -4.942 -2.605 9.553 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.125 -4.725 10.034 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.113 -1.700 10.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.753 -2.619 10.984 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.729 -3.176 8.157 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.764 -1.742 8.442 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.147 -3.022 8.452 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.451 -3.918 9.834 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.086 -5.705 8.386 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.549 -2.733 6.592 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.703 -3.527 5.022 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.281 -6.694 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.121 -5.788 4.941 1.00 0.00 H new ATOM 113 N CYS A 9 -2.917 -5.210 12.415 1.00 0.00 N ATOM 114 CA CYS A 9 -2.860 -5.653 13.839 1.00 0.00 C ATOM 115 C CYS A 9 -1.708 -6.655 14.085 1.00 0.00 C ATOM 116 O CYS A 9 -1.010 -7.000 13.150 1.00 0.00 O ATOM 117 CB CYS A 9 -4.162 -6.307 14.103 1.00 0.00 C ATOM 118 SG CYS A 9 -4.835 -7.178 12.666 1.00 0.00 S ATOM 0 H CYS A 9 -2.431 -5.831 11.768 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.675 -4.805 14.499 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.045 -7.014 14.925 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.879 -5.554 14.430 1.00 0.00 H new HETATM 123 N HYP A 10 -1.517 -7.099 15.318 1.00 0.00 N HETATM 124 CA HYP A 10 -2.179 -6.644 16.589 1.00 0.00 C HETATM 125 C HYP A 10 -1.238 -5.643 17.322 1.00 0.00 C HETATM 126 O HYP A 10 -0.203 -5.320 16.770 1.00 0.00 O HETATM 127 CB HYP A 10 -2.384 -7.916 17.368 1.00 0.00 C HETATM 128 CG HYP A 10 -1.299 -8.909 16.811 1.00 0.00 C HETATM 129 CD HYP A 10 -0.604 -8.232 15.603 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.030 -10.002 16.269 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.514 -8.908 14.752 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.403 -7.893 15.848 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.580 -9.194 17.579 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.406 -10.662 15.900 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.256 -7.750 18.438 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.390 -8.309 17.225 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.123 -6.120 16.441 1.00 0.00 H new HETATM 138 N HYP A 11 -1.574 -5.164 18.510 1.00 0.00 N HETATM 139 CA HYP A 11 -2.830 -5.398 19.297 1.00 0.00 C HETATM 140 C HYP A 11 -3.777 -4.230 18.982 1.00 0.00 C HETATM 141 O HYP A 11 -4.317 -3.582 19.860 1.00 0.00 O HETATM 142 CB HYP A 11 -2.367 -5.427 20.751 1.00 0.00 C HETATM 143 CG HYP A 11 -1.015 -4.649 20.750 1.00 0.00 C HETATM 144 CD HYP A 11 -0.661 -4.287 19.288 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.033 -5.601 21.138 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.386 -4.489 19.062 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.835 -3.232 19.078 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.065 -3.765 21.385 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.848 -5.173 21.156 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.096 -4.954 21.409 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.235 -6.450 21.105 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.367 -6.318 19.068 1.00 0.00 H new ATOM 153 N VAL A 12 -3.938 -4.012 17.708 1.00 0.00 N ATOM 154 CA VAL A 12 -4.814 -2.911 17.209 1.00 0.00 C ATOM 155 C VAL A 12 -6.268 -3.321 16.985 1.00 0.00 C ATOM 156 O VAL A 12 -7.172 -2.523 17.149 1.00 0.00 O ATOM 157 CB VAL A 12 -4.252 -2.378 15.872 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.859 -0.990 15.551 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.712 -2.241 15.938 1.00 0.00 C ATOM 0 H VAL A 12 -3.491 -4.561 16.974 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.812 -2.150 17.989 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.519 -3.091 15.092 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.455 -0.626 14.607 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.943 -1.076 15.473 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.607 -0.290 16.348 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.339 -1.864 14.986 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.442 -1.547 16.734 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.268 -3.216 16.141 1.00 0.00 H new ATOM 169 N CYS A 13 -6.459 -4.558 16.612 1.00 0.00 N ATOM 170 CA CYS A 13 -7.842 -5.042 16.358 1.00 0.00 C ATOM 171 C CYS A 13 -8.868 -4.931 17.478 1.00 0.00 C ATOM 172 O CYS A 13 -8.567 -4.780 18.647 1.00 0.00 O ATOM 173 CB CYS A 13 -7.781 -6.490 15.923 1.00 0.00 C ATOM 174 SG CYS A 13 -6.921 -6.808 14.370 1.00 0.00 S ATOM 0 H CYS A 13 -5.721 -5.249 16.474 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.207 -4.354 15.596 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.295 -7.066 16.710 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.800 -6.867 15.836 1.00 0.00 H new ATOM 179 N CYS A 14 -10.077 -5.022 16.997 1.00 0.00 N ATOM 180 CA CYS A 14 -11.305 -4.953 17.824 1.00 0.00 C ATOM 181 C CYS A 14 -11.448 -6.206 18.696 1.00 0.00 C ATOM 182 O CYS A 14 -10.736 -7.174 18.514 1.00 0.00 O ATOM 183 CB CYS A 14 -12.476 -4.790 16.848 1.00 0.00 C ATOM 184 SG CYS A 14 -12.452 -3.314 15.800 1.00 0.00 S ATOM 0 H CYS A 14 -10.267 -5.149 16.003 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.273 -4.113 18.518 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.507 -5.667 16.202 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.402 -4.785 17.423 1.00 0.00 H new ATOM 189 N MET A 15 -12.373 -6.134 19.619 1.00 0.00 N ATOM 190 CA MET A 15 -12.627 -7.276 20.542 1.00 0.00 C ATOM 191 C MET A 15 -13.215 -8.457 19.757 1.00 0.00 C ATOM 192 O MET A 15 -14.364 -8.430 19.359 1.00 0.00 O ATOM 193 CB MET A 15 -13.602 -6.800 21.645 1.00 0.00 C ATOM 194 CG MET A 15 -13.803 -7.907 22.704 1.00 0.00 C ATOM 195 SD MET A 15 -14.073 -7.372 24.413 1.00 0.00 S ATOM 196 CE MET A 15 -12.340 -7.265 24.926 1.00 0.00 C ATOM 0 H MET A 15 -12.969 -5.321 19.772 1.00 0.00 H new ATOM 0 HA MET A 15 -11.698 -7.612 21.003 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.211 -5.900 22.120 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.561 -6.535 21.201 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.655 -8.515 22.401 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.927 -8.555 22.687 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.288 -6.946 25.967 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.869 -8.242 24.822 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.819 -6.542 24.298 1.00 0.00 H new ATOM 206 N GLY A 16 -12.389 -9.454 19.565 1.00 0.00 N ATOM 207 CA GLY A 16 -12.801 -10.681 18.819 1.00 0.00 C ATOM 208 C GLY A 16 -11.886 -10.881 17.607 1.00 0.00 C ATOM 209 O GLY A 16 -11.901 -11.938 17.012 1.00 0.00 O ATOM 0 H GLY A 16 -11.426 -9.469 19.901 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.749 -11.551 19.474 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.837 -10.589 18.493 1.00 0.00 H new ATOM 213 N LEU A 17 -11.126 -9.861 17.290 1.00 0.00 N ATOM 214 CA LEU A 17 -10.175 -9.879 16.142 1.00 0.00 C ATOM 215 C LEU A 17 -8.704 -9.830 16.623 1.00 0.00 C ATOM 216 O LEU A 17 -8.398 -9.197 17.614 1.00 0.00 O ATOM 217 CB LEU A 17 -10.467 -8.657 15.272 1.00 0.00 C ATOM 218 CG LEU A 17 -11.729 -8.814 14.393 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.148 -7.422 13.876 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.429 -9.693 13.173 1.00 0.00 C ATOM 0 H LEU A 17 -11.130 -8.981 17.805 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.308 -10.804 15.581 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.587 -7.784 15.914 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.608 -8.464 14.629 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.517 -9.272 14.991 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.038 -7.518 13.254 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.365 -6.770 14.722 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.337 -6.994 13.286 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.329 -9.792 12.566 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.639 -9.233 12.579 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.105 -10.679 13.506 1.00 0.00 H new ATOM 232 N MET A 18 -7.854 -10.510 15.892 1.00 0.00 N ATOM 233 CA MET A 18 -6.383 -10.583 16.181 1.00 0.00 C ATOM 234 C MET A 18 -5.733 -10.255 14.823 1.00 0.00 C ATOM 235 O MET A 18 -6.164 -9.307 14.206 1.00 0.00 O ATOM 236 CB MET A 18 -6.020 -12.016 16.667 1.00 0.00 C ATOM 237 CG MET A 18 -6.344 -13.082 15.599 1.00 0.00 C ATOM 238 SD MET A 18 -5.112 -14.379 15.316 1.00 0.00 S ATOM 239 CE MET A 18 -5.756 -15.614 16.472 1.00 0.00 C ATOM 0 H MET A 18 -8.133 -11.042 15.068 1.00 0.00 H new ATOM 0 HA MET A 18 -6.048 -9.904 16.965 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.959 -12.059 16.913 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.569 -12.240 17.582 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.282 -13.563 15.877 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.517 -12.569 14.653 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.005 -16.388 16.633 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.993 -15.135 17.422 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.658 -16.064 16.058 1.00 0.00 H new ATOM 249 N CYS A 19 -4.745 -10.987 14.363 1.00 0.00 N ATOM 250 CA CYS A 19 -4.142 -10.644 13.036 1.00 0.00 C ATOM 251 C CYS A 19 -3.483 -11.776 12.252 1.00 0.00 C ATOM 252 O CYS A 19 -2.600 -12.463 12.729 1.00 0.00 O ATOM 253 CB CYS A 19 -3.114 -9.541 13.231 1.00 0.00 C ATOM 254 SG CYS A 19 -3.234 -8.218 12.009 1.00 0.00 S ATOM 0 H CYS A 19 -4.337 -11.792 14.839 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.997 -10.347 12.429 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.234 -9.116 14.228 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.115 -9.975 13.188 1.00 0.00 H new ATOM 259 N SER A 20 -3.976 -11.908 11.046 1.00 0.00 N ATOM 260 CA SER A 20 -3.492 -12.930 10.084 1.00 0.00 C ATOM 261 C SER A 20 -2.363 -12.237 9.306 1.00 0.00 C ATOM 262 O SER A 20 -2.495 -11.922 8.140 1.00 0.00 O ATOM 263 CB SER A 20 -4.643 -13.340 9.133 1.00 0.00 C ATOM 264 OG SER A 20 -5.264 -14.433 9.790 1.00 0.00 O ATOM 0 H SER A 20 -4.726 -11.321 10.680 1.00 0.00 H new ATOM 0 HA SER A 20 -3.144 -13.839 10.575 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.343 -12.519 8.978 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.266 -13.627 8.152 1.00 0.00 H new ATOM 0 HG SER A 20 -6.014 -14.756 9.249 1.00 0.00 H new ATOM 270 N ARG A 21 -1.289 -12.023 10.023 1.00 0.00 N ATOM 271 CA ARG A 21 -0.049 -11.364 9.499 1.00 0.00 C ATOM 272 C ARG A 21 -0.225 -9.869 9.180 1.00 0.00 C ATOM 273 O ARG A 21 0.633 -9.290 8.542 1.00 0.00 O ATOM 274 CB ARG A 21 0.445 -12.166 8.216 1.00 0.00 C ATOM 275 CG ARG A 21 -0.032 -11.580 6.840 1.00 0.00 C ATOM 276 CD ARG A 21 1.176 -11.065 6.030 1.00 0.00 C ATOM 277 NE ARG A 21 0.673 -10.494 4.740 1.00 0.00 N ATOM 278 CZ ARG A 21 0.246 -9.258 4.642 1.00 0.00 C ATOM 279 NH1 ARG A 21 0.237 -8.462 5.677 1.00 0.00 N ATOM 280 NH2 ARG A 21 -0.174 -8.848 3.478 1.00 0.00 N ATOM 0 H ARG A 21 -1.218 -12.293 11.004 1.00 0.00 H new ATOM 0 HA ARG A 21 0.702 -11.397 10.288 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.535 -12.196 8.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.098 -13.196 8.295 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.558 -12.348 6.273 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.739 -10.767 7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.716 -10.306 6.596 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.877 -11.877 5.837 1.00 0.00 H new ATOM 0 HE ARG A 21 0.662 -11.086 3.910 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.566 -8.798 6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.099 -7.504 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.164 -9.483 2.680 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.513 -7.893 3.366 1.00 0.00 H new ATOM 294 N GLY A 22 -1.312 -9.271 9.616 1.00 0.00 N ATOM 295 CA GLY A 22 -1.517 -7.810 9.323 1.00 0.00 C ATOM 296 C GLY A 22 -2.937 -7.467 8.868 1.00 0.00 C ATOM 297 O GLY A 22 -3.159 -6.434 8.267 1.00 0.00 O ATOM 0 H GLY A 22 -2.054 -9.720 10.152 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.282 -7.233 10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.813 -7.501 8.550 1.00 0.00 H new ATOM 301 N LYS A 23 -3.855 -8.347 9.168 1.00 0.00 N ATOM 302 CA LYS A 23 -5.285 -8.140 8.788 1.00 0.00 C ATOM 303 C LYS A 23 -6.111 -8.783 9.889 1.00 0.00 C ATOM 304 O LYS A 23 -5.877 -9.927 10.219 1.00 0.00 O ATOM 305 CB LYS A 23 -5.560 -8.826 7.449 1.00 0.00 C ATOM 306 CG LYS A 23 -5.099 -7.903 6.305 1.00 0.00 C ATOM 307 CD LYS A 23 -5.943 -8.188 5.046 1.00 0.00 C ATOM 308 CE LYS A 23 -5.705 -7.084 4.008 1.00 0.00 C ATOM 309 NZ LYS A 23 -6.602 -7.297 2.838 1.00 0.00 N ATOM 0 H LYS A 23 -3.672 -9.216 9.669 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.529 -7.083 8.680 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.032 -9.779 7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.623 -9.045 7.350 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.206 -6.859 6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.043 -8.068 6.093 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.675 -9.158 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.000 -8.234 5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.895 -6.107 4.452 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.663 -7.091 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.440 -6.548 2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.400 -8.223 2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.593 -7.269 3.151 1.00 0.00 H new ATOM 323 N CYS A 24 -7.049 -8.051 10.427 1.00 0.00 N ATOM 324 CA CYS A 24 -7.884 -8.631 11.514 1.00 0.00 C ATOM 325 C CYS A 24 -8.727 -9.813 11.053 1.00 0.00 C ATOM 326 O CYS A 24 -9.341 -9.810 10.003 1.00 0.00 O ATOM 327 CB CYS A 24 -8.789 -7.534 12.088 1.00 0.00 C ATOM 328 SG CYS A 24 -7.987 -6.085 12.815 1.00 0.00 S ATOM 0 H CYS A 24 -7.270 -7.090 10.165 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.208 -9.013 12.279 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.447 -7.189 11.290 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.423 -7.986 12.851 1.00 0.00 H new ATOM 333 N VAL A 25 -8.702 -10.795 11.910 1.00 0.00 N ATOM 334 CA VAL A 25 -9.431 -12.068 11.710 1.00 0.00 C ATOM 335 C VAL A 25 -9.785 -12.591 13.100 1.00 0.00 C ATOM 336 O VAL A 25 -9.069 -12.348 14.049 1.00 0.00 O ATOM 337 CB VAL A 25 -8.526 -13.080 11.009 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.496 -12.825 9.487 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.090 -13.028 11.599 1.00 0.00 C ATOM 0 H VAL A 25 -8.177 -10.758 12.784 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.320 -11.917 11.098 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.933 -14.077 11.180 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.846 -13.557 9.008 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.504 -12.916 9.083 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.117 -11.822 9.294 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.460 -13.756 11.087 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.676 -12.029 11.461 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.125 -13.263 12.663 1.00 0.00 H new ATOM 349 N SER A 26 -10.884 -13.282 13.164 1.00 0.00 N ATOM 350 CA SER A 26 -11.370 -13.868 14.448 1.00 0.00 C ATOM 351 C SER A 26 -10.293 -14.643 15.220 1.00 0.00 C ATOM 352 O SER A 26 -9.527 -15.404 14.658 1.00 0.00 O ATOM 353 CB SER A 26 -12.541 -14.795 14.133 1.00 0.00 C ATOM 354 OG SER A 26 -12.787 -15.550 15.314 1.00 0.00 O ATOM 0 H SER A 26 -11.484 -13.472 12.361 1.00 0.00 H new ATOM 0 HA SER A 26 -11.668 -13.043 15.094 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.423 -14.222 13.848 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.302 -15.451 13.296 1.00 0.00 H new ATOM 0 HG SER A 26 -13.628 -16.043 15.218 1.00 0.00 H new ATOM 360 N ILE A 27 -10.299 -14.395 16.504 1.00 0.00 N ATOM 361 CA ILE A 27 -9.332 -15.055 17.438 1.00 0.00 C ATOM 362 C ILE A 27 -9.517 -16.579 17.404 1.00 0.00 C ATOM 363 O ILE A 27 -8.630 -17.323 17.777 1.00 0.00 O ATOM 364 CB ILE A 27 -9.535 -14.564 18.920 1.00 0.00 C ATOM 365 CG1 ILE A 27 -10.912 -13.937 19.249 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.476 -13.502 19.232 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.062 -14.842 18.829 1.00 0.00 C ATOM 0 H ILE A 27 -10.947 -13.749 16.956 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.329 -14.786 17.107 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.456 -15.468 19.524 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.976 -13.742 20.319 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.003 -12.976 18.744 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.603 -13.151 20.256 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.482 -13.935 19.117 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.588 -12.663 18.545 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.010 -14.365 19.078 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.014 -15.016 17.754 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.986 -15.794 19.354 1.00 0.00 H new ATOM 379 N TYR A 28 -10.675 -16.984 16.950 1.00 0.00 N ATOM 380 CA TYR A 28 -11.020 -18.432 16.846 1.00 0.00 C ATOM 381 C TYR A 28 -10.570 -18.896 15.460 1.00 0.00 C ATOM 382 O TYR A 28 -9.932 -19.920 15.313 1.00 0.00 O ATOM 383 CB TYR A 28 -12.539 -18.620 16.979 1.00 0.00 C ATOM 384 CG TYR A 28 -13.072 -18.057 18.305 1.00 0.00 C ATOM 385 CD1 TYR A 28 -12.469 -18.365 19.512 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.176 -17.222 18.305 1.00 0.00 C ATOM 387 CE1 TYR A 28 -12.960 -17.847 20.693 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.665 -16.708 19.485 1.00 0.00 C ATOM 389 CZ TYR A 28 -14.061 -17.017 20.687 1.00 0.00 C ATOM 390 OH TYR A 28 -14.551 -16.498 21.868 1.00 0.00 O ATOM 0 H TYR A 28 -11.414 -16.354 16.639 1.00 0.00 H new ATOM 0 HA TYR A 28 -10.533 -19.005 17.635 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.040 -18.125 16.147 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -12.781 -19.681 16.912 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.607 -19.016 19.530 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.658 -16.972 17.371 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -12.479 -18.093 21.628 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.528 -16.058 19.470 1.00 0.00 H new ATOM 0 HH TYR A 28 -15.329 -15.933 21.679 1.00 0.00 H new ATOM 400 N GLY A 29 -10.939 -18.097 14.491 1.00 0.00 N ATOM 401 CA GLY A 29 -10.604 -18.362 13.065 1.00 0.00 C ATOM 402 C GLY A 29 -11.875 -18.308 12.216 1.00 0.00 C ATOM 403 O GLY A 29 -11.925 -18.866 11.138 1.00 0.00 O ATOM 0 H GLY A 29 -11.477 -17.243 14.639 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.885 -17.625 12.708 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.132 -19.340 12.968 1.00 0.00 H new ATOM 407 N GLU A 30 -12.865 -17.629 12.742 1.00 0.00 N ATOM 408 CA GLU A 30 -14.180 -17.473 12.057 1.00 0.00 C ATOM 409 C GLU A 30 -14.307 -15.987 11.634 1.00 0.00 C ATOM 410 O GLU A 30 -13.373 -15.557 10.977 1.00 0.00 O ATOM 411 CB GLU A 30 -15.266 -17.926 13.081 1.00 0.00 C ATOM 412 CG GLU A 30 -15.437 -19.470 13.070 1.00 0.00 C ATOM 413 CD GLU A 30 -14.086 -20.195 13.260 1.00 0.00 C ATOM 414 OE1 GLU A 30 -13.505 -20.014 14.319 1.00 0.00 O ATOM 415 OE2 GLU A 30 -13.708 -20.890 12.331 1.00 0.00 O ATOM 416 OXT GLU A 30 -15.292 -15.347 11.969 1.00 0.00 O ATOM 0 H GLU A 30 -12.810 -17.163 13.648 1.00 0.00 H new ATOM 0 HA GLU A 30 -14.291 -18.076 11.156 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.987 -17.595 14.081 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -16.217 -17.450 12.841 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.124 -19.766 13.863 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -15.887 -19.780 12.127 1.00 0.00 H new TER 423 GLU A 30