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= 0.0209 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00271 USER MOD Single : A 3 SER OG : rot -169:sc= 0.182 USER MOD Single : A 7 SER OG : rot 92:sc= 0.217 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.0853 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 164:sc= 0 (180deg=-0.146) USER MOD Single : A 20 SER OG : rot -160:sc= -3.18! USER MOD Single : A 23 LYS NZ :NH3+ -124:sc= 0.303 (180deg=-1.12) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0579 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.863 3.822 18.839 1.00 0.00 N ATOM 2 CA SER A 1 -11.243 3.471 17.530 1.00 0.00 C ATOM 3 C SER A 1 -10.504 2.135 17.660 1.00 0.00 C ATOM 4 O SER A 1 -9.839 1.886 18.648 1.00 0.00 O ATOM 5 CB SER A 1 -10.247 4.562 17.106 1.00 0.00 C ATOM 6 OG SER A 1 -11.054 5.719 16.932 1.00 0.00 O ATOM 0 H1 SER A 1 -11.772 4.845 19.003 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.870 3.562 18.827 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.381 3.305 19.601 1.00 0.00 H new ATOM 0 HA SER A 1 -12.026 3.390 16.776 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.482 4.720 17.866 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.730 4.294 16.184 1.00 0.00 H new ATOM 0 HG SER A 1 -10.490 6.473 16.659 1.00 0.00 H new ATOM 14 N CYS A 2 -10.648 1.318 16.647 1.00 0.00 N ATOM 15 CA CYS A 2 -9.987 -0.026 16.628 1.00 0.00 C ATOM 16 C CYS A 2 -9.914 -0.566 15.191 1.00 0.00 C ATOM 17 O CYS A 2 -10.628 -0.115 14.316 1.00 0.00 O ATOM 18 CB CYS A 2 -10.796 -0.994 17.502 1.00 0.00 C ATOM 19 SG CYS A 2 -12.503 -1.323 17.000 1.00 0.00 S ATOM 0 H CYS A 2 -11.204 1.528 15.818 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.973 0.067 17.017 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.264 -1.945 17.537 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.812 -0.600 18.518 1.00 0.00 H new ATOM 24 N SER A 3 -9.045 -1.527 15.001 1.00 0.00 N ATOM 25 CA SER A 3 -8.852 -2.158 13.663 1.00 0.00 C ATOM 26 C SER A 3 -9.938 -3.236 13.461 1.00 0.00 C ATOM 27 O SER A 3 -9.847 -4.324 13.990 1.00 0.00 O ATOM 28 CB SER A 3 -7.424 -2.766 13.637 1.00 0.00 C ATOM 29 OG SER A 3 -6.586 -1.787 13.044 1.00 0.00 O ATOM 0 H SER A 3 -8.449 -1.908 15.736 1.00 0.00 H new ATOM 0 HA SER A 3 -8.946 -1.436 12.852 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.086 -3.009 14.645 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.406 -3.693 13.063 1.00 0.00 H new ATOM 0 HG SER A 3 -5.711 -2.181 12.848 1.00 0.00 H new ATOM 35 N GLY A 4 -10.955 -2.913 12.703 1.00 0.00 N ATOM 36 CA GLY A 4 -12.050 -3.889 12.448 1.00 0.00 C ATOM 37 C GLY A 4 -11.569 -4.917 11.416 1.00 0.00 C ATOM 38 O GLY A 4 -10.426 -4.884 11.009 1.00 0.00 O ATOM 0 H GLY A 4 -11.072 -2.008 12.248 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.333 -4.389 13.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.937 -3.373 12.081 1.00 0.00 H new ATOM 42 N ARG A 5 -12.444 -5.801 11.015 1.00 0.00 N ATOM 43 CA ARG A 5 -12.082 -6.853 10.014 1.00 0.00 C ATOM 44 C ARG A 5 -11.175 -6.403 8.853 1.00 0.00 C ATOM 45 O ARG A 5 -11.490 -5.500 8.101 1.00 0.00 O ATOM 46 CB ARG A 5 -13.392 -7.446 9.437 1.00 0.00 C ATOM 47 CG ARG A 5 -13.785 -8.711 10.237 1.00 0.00 C ATOM 48 CD ARG A 5 -15.018 -9.364 9.591 1.00 0.00 C ATOM 49 NE ARG A 5 -14.590 -10.009 8.310 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.440 -10.648 7.545 1.00 0.00 C ATOM 51 NH1 ARG A 5 -16.699 -10.740 7.884 1.00 0.00 N ATOM 52 NH2 ARG A 5 -14.991 -11.184 6.444 1.00 0.00 N ATOM 0 H ARG A 5 -13.409 -5.841 11.343 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.486 -7.584 10.560 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.192 -6.707 9.489 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.257 -7.696 8.385 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.954 -9.416 10.254 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.001 -8.447 11.272 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.451 -10.105 10.263 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.788 -8.616 9.401 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.612 -9.950 8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.026 -10.312 8.750 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.354 -11.239 7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.004 -11.099 6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.627 -11.688 5.826 1.00 0.00 H new ATOM 66 N ASP A 6 -10.064 -7.095 8.799 1.00 0.00 N ATOM 67 CA ASP A 6 -8.972 -6.915 7.784 1.00 0.00 C ATOM 68 C ASP A 6 -8.001 -5.753 8.027 1.00 0.00 C ATOM 69 O ASP A 6 -7.117 -5.516 7.225 1.00 0.00 O ATOM 70 CB ASP A 6 -9.603 -6.741 6.381 1.00 0.00 C ATOM 71 CG ASP A 6 -8.644 -7.298 5.310 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.577 -8.514 5.216 1.00 0.00 O ATOM 73 OD2 ASP A 6 -8.028 -6.480 4.646 1.00 0.00 O ATOM 0 H ASP A 6 -9.856 -7.834 9.470 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.368 -7.818 7.871 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.559 -7.262 6.334 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.805 -5.687 6.190 1.00 0.00 H new ATOM 78 N SER A 7 -8.177 -5.059 9.118 1.00 0.00 N ATOM 79 CA SER A 7 -7.273 -3.904 9.440 1.00 0.00 C ATOM 80 C SER A 7 -5.939 -4.402 10.029 1.00 0.00 C ATOM 81 O SER A 7 -5.886 -5.482 10.584 1.00 0.00 O ATOM 82 CB SER A 7 -7.995 -3.008 10.444 1.00 0.00 C ATOM 83 OG SER A 7 -9.131 -2.532 9.737 1.00 0.00 O ATOM 0 H SER A 7 -8.908 -5.238 9.806 1.00 0.00 H new ATOM 0 HA SER A 7 -7.043 -3.347 8.532 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.286 -3.564 11.336 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.359 -2.187 10.773 1.00 0.00 H new ATOM 0 HG SER A 7 -9.891 -3.129 9.899 1.00 0.00 H new ATOM 89 N ARG A 8 -4.905 -3.602 9.889 1.00 0.00 N ATOM 90 CA ARG A 8 -3.546 -3.966 10.415 1.00 0.00 C ATOM 91 C ARG A 8 -3.593 -4.293 11.916 1.00 0.00 C ATOM 92 O ARG A 8 -4.149 -3.536 12.687 1.00 0.00 O ATOM 93 CB ARG A 8 -2.580 -2.780 10.131 1.00 0.00 C ATOM 94 CG ARG A 8 -2.959 -1.508 10.939 1.00 0.00 C ATOM 95 CD ARG A 8 -2.049 -1.389 12.179 1.00 0.00 C ATOM 96 NE ARG A 8 -0.825 -0.624 11.788 1.00 0.00 N ATOM 97 CZ ARG A 8 0.229 -0.570 12.565 1.00 0.00 C ATOM 98 NH1 ARG A 8 0.246 -1.191 13.715 1.00 0.00 N ATOM 99 NH2 ARG A 8 1.256 0.120 12.154 1.00 0.00 N ATOM 0 H ARG A 8 -4.947 -2.695 9.424 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.189 -4.864 9.911 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.561 -3.076 10.380 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.594 -2.549 9.066 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.853 -0.623 10.312 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.004 -1.558 11.246 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.573 -0.880 12.988 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.778 -2.378 12.548 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.810 -0.132 10.895 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.568 -1.726 14.018 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.073 -1.140 14.310 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.223 0.597 11.253 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.093 0.183 12.734 1.00 0.00 H new ATOM 113 N CYS A 9 -3.016 -5.420 12.260 1.00 0.00 N ATOM 114 CA CYS A 9 -2.969 -5.905 13.671 1.00 0.00 C ATOM 115 C CYS A 9 -1.863 -6.968 13.873 1.00 0.00 C ATOM 116 O CYS A 9 -1.197 -7.319 12.917 1.00 0.00 O ATOM 117 CB CYS A 9 -4.301 -6.501 13.932 1.00 0.00 C ATOM 118 SG CYS A 9 -5.020 -7.356 12.509 1.00 0.00 S ATOM 0 H CYS A 9 -2.560 -6.043 11.594 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.739 -5.087 14.354 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.216 -7.205 14.760 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.983 -5.713 14.252 1.00 0.00 H new HETATM 123 N HYP A 10 -1.674 -7.458 15.087 1.00 0.00 N HETATM 124 CA HYP A 10 -2.291 -7.011 16.384 1.00 0.00 C HETATM 125 C HYP A 10 -1.282 -6.089 17.130 1.00 0.00 C HETATM 126 O HYP A 10 -0.236 -5.813 16.572 1.00 0.00 O HETATM 127 CB HYP A 10 -2.553 -8.296 17.122 1.00 0.00 C HETATM 128 CG HYP A 10 -1.511 -9.315 16.534 1.00 0.00 C HETATM 129 CD HYP A 10 -0.812 -8.642 15.327 1.00 0.00 C HETATM 130 OD1 HYP A 10 -2.278 -10.384 15.993 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.774 -9.301 14.459 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.215 -8.358 15.557 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.791 -9.633 17.288 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.677 -11.055 15.607 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.420 -8.170 18.196 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.575 -8.641 16.966 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.207 -6.432 16.273 1.00 0.00 H new HETATM 138 N HYP A 11 -1.572 -5.627 18.336 1.00 0.00 N HETATM 139 CA HYP A 11 -2.829 -5.809 19.134 1.00 0.00 C HETATM 140 C HYP A 11 -3.701 -4.574 18.860 1.00 0.00 C HETATM 141 O HYP A 11 -4.196 -3.919 19.756 1.00 0.00 O HETATM 142 CB HYP A 11 -2.351 -5.903 20.581 1.00 0.00 C HETATM 143 CG HYP A 11 -0.955 -5.206 20.580 1.00 0.00 C HETATM 144 CD HYP A 11 -0.598 -4.828 19.123 1.00 0.00 C HETATM 145 OD1 HYP A 11 -0.025 -6.221 20.932 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.432 -5.087 18.877 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.710 -3.759 18.942 1.00 0.00 H new HETATM 0 HG HYP A 11 -0.946 -4.337 21.238 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.880 -5.845 20.947 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.043 -5.404 21.260 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.276 -6.940 20.907 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.424 -6.690 18.892 1.00 0.00 H new ATOM 153 N VAL A 12 -3.848 -4.313 17.593 1.00 0.00 N ATOM 154 CA VAL A 12 -4.650 -3.148 17.120 1.00 0.00 C ATOM 155 C VAL A 12 -6.127 -3.464 16.890 1.00 0.00 C ATOM 156 O VAL A 12 -6.977 -2.611 17.060 1.00 0.00 O ATOM 157 CB VAL A 12 -4.048 -2.627 15.798 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.574 -1.202 15.494 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.502 -2.581 15.878 1.00 0.00 C ATOM 0 H VAL A 12 -3.436 -4.872 16.846 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.605 -2.401 17.913 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.348 -3.310 15.003 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.142 -0.846 14.559 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.660 -1.226 15.405 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.291 -0.529 16.304 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.100 -2.211 14.935 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.199 -1.917 16.687 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.118 -3.583 16.068 1.00 0.00 H new ATOM 169 N CYS A 13 -6.394 -4.683 16.501 1.00 0.00 N ATOM 170 CA CYS A 13 -7.802 -5.085 16.239 1.00 0.00 C ATOM 171 C CYS A 13 -8.837 -4.857 17.333 1.00 0.00 C ATOM 172 O CYS A 13 -8.547 -4.736 18.507 1.00 0.00 O ATOM 173 CB CYS A 13 -7.829 -6.550 15.868 1.00 0.00 C ATOM 174 SG CYS A 13 -7.044 -6.967 14.299 1.00 0.00 S ATOM 0 H CYS A 13 -5.698 -5.414 16.354 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.109 -4.409 15.441 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.341 -7.117 16.661 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.867 -6.879 15.834 1.00 0.00 H new ATOM 179 N CYS A 14 -10.040 -4.814 16.827 1.00 0.00 N ATOM 180 CA CYS A 14 -11.263 -4.605 17.637 1.00 0.00 C ATOM 181 C CYS A 14 -11.546 -5.844 18.490 1.00 0.00 C ATOM 182 O CYS A 14 -10.911 -6.869 18.328 1.00 0.00 O ATOM 183 CB CYS A 14 -12.411 -4.323 16.662 1.00 0.00 C ATOM 184 SG CYS A 14 -12.302 -2.820 15.661 1.00 0.00 S ATOM 0 H CYS A 14 -10.226 -4.922 15.830 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.144 -3.766 18.322 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.495 -5.173 15.985 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.337 -4.280 17.235 1.00 0.00 H new ATOM 189 N MET A 15 -12.496 -5.703 19.378 1.00 0.00 N ATOM 190 CA MET A 15 -12.869 -6.833 20.269 1.00 0.00 C ATOM 191 C MET A 15 -13.440 -7.998 19.440 1.00 0.00 C ATOM 192 O MET A 15 -14.450 -7.868 18.774 1.00 0.00 O ATOM 193 CB MET A 15 -13.906 -6.311 21.301 1.00 0.00 C ATOM 194 CG MET A 15 -15.214 -5.853 20.629 1.00 0.00 C ATOM 195 SD MET A 15 -16.195 -4.598 21.492 1.00 0.00 S ATOM 196 CE MET A 15 -17.152 -5.707 22.557 1.00 0.00 C ATOM 0 H MET A 15 -13.031 -4.846 19.522 1.00 0.00 H new ATOM 0 HA MET A 15 -11.993 -7.211 20.796 1.00 0.00 H new ATOM 0 HB2 MET A 15 -14.126 -7.098 22.022 1.00 0.00 H new ATOM 0 HB3 MET A 15 -13.475 -5.479 21.858 1.00 0.00 H new ATOM 0 HG2 MET A 15 -14.968 -5.468 19.640 1.00 0.00 H new ATOM 0 HG3 MET A 15 -15.843 -6.731 20.482 1.00 0.00 H new ATOM 0 HE1 MET A 15 -17.828 -5.120 23.179 1.00 0.00 H new ATOM 0 HE2 MET A 15 -17.731 -6.394 21.940 1.00 0.00 H new ATOM 0 HE3 MET A 15 -16.474 -6.274 23.194 1.00 0.00 H new ATOM 206 N GLY A 16 -12.750 -9.107 19.507 1.00 0.00 N ATOM 207 CA GLY A 16 -13.167 -10.332 18.763 1.00 0.00 C ATOM 208 C GLY A 16 -12.283 -10.562 17.535 1.00 0.00 C ATOM 209 O GLY A 16 -12.414 -11.589 16.903 1.00 0.00 O ATOM 0 H GLY A 16 -11.898 -9.217 20.057 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.110 -11.198 19.422 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.207 -10.235 18.452 1.00 0.00 H new ATOM 213 N LEU A 17 -11.423 -9.613 17.243 1.00 0.00 N ATOM 214 CA LEU A 17 -10.489 -9.681 16.081 1.00 0.00 C ATOM 215 C LEU A 17 -9.013 -9.736 16.546 1.00 0.00 C ATOM 216 O LEU A 17 -8.656 -9.140 17.544 1.00 0.00 O ATOM 217 CB LEU A 17 -10.703 -8.429 15.226 1.00 0.00 C ATOM 218 CG LEU A 17 -12.011 -8.470 14.404 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.382 -7.029 13.968 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.811 -9.304 13.133 1.00 0.00 C ATOM 0 H LEU A 17 -11.331 -8.758 17.791 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.694 -10.587 15.511 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.716 -7.552 15.874 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.858 -8.312 14.547 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.796 -8.909 15.020 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.304 -7.051 13.387 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.524 -6.407 14.852 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.579 -6.615 13.358 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.739 -9.326 12.562 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -11.022 -8.859 12.526 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.529 -10.321 13.406 1.00 0.00 H new ATOM 232 N MET A 18 -8.213 -10.455 15.795 1.00 0.00 N ATOM 233 CA MET A 18 -6.747 -10.620 16.074 1.00 0.00 C ATOM 234 C MET A 18 -6.102 -10.400 14.696 1.00 0.00 C ATOM 235 O MET A 18 -6.563 -9.522 14.004 1.00 0.00 O ATOM 236 CB MET A 18 -6.471 -12.050 16.627 1.00 0.00 C ATOM 237 CG MET A 18 -6.678 -13.161 15.578 1.00 0.00 C ATOM 238 SD MET A 18 -5.223 -14.117 15.078 1.00 0.00 S ATOM 239 CE MET A 18 -5.049 -15.148 16.557 1.00 0.00 C ATOM 0 H MET A 18 -8.530 -10.956 14.965 1.00 0.00 H new ATOM 0 HA MET A 18 -6.355 -9.934 16.825 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.447 -12.097 16.998 1.00 0.00 H new ATOM 0 HB3 MET A 18 -7.127 -12.236 17.477 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.421 -13.857 15.967 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.105 -12.705 14.685 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.394 -15.992 16.338 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.619 -14.556 17.365 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.029 -15.518 16.860 1.00 0.00 H new ATOM 249 N CYS A 19 -5.096 -11.139 14.290 1.00 0.00 N ATOM 250 CA CYS A 19 -4.518 -10.871 12.930 1.00 0.00 C ATOM 251 C CYS A 19 -3.961 -12.044 12.127 1.00 0.00 C ATOM 252 O CYS A 19 -3.153 -12.824 12.592 1.00 0.00 O ATOM 253 CB CYS A 19 -3.421 -9.826 13.078 1.00 0.00 C ATOM 254 SG CYS A 19 -3.490 -8.500 11.856 1.00 0.00 S ATOM 0 H CYS A 19 -4.660 -11.893 14.820 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.379 -10.551 12.344 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.483 -9.389 14.075 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.452 -10.320 13.006 1.00 0.00 H new ATOM 259 N SER A 20 -4.459 -12.091 10.916 1.00 0.00 N ATOM 260 CA SER A 20 -4.084 -13.118 9.915 1.00 0.00 C ATOM 261 C SER A 20 -2.871 -12.515 9.197 1.00 0.00 C ATOM 262 O SER A 20 -2.943 -12.119 8.049 1.00 0.00 O ATOM 263 CB SER A 20 -5.251 -13.341 8.923 1.00 0.00 C ATOM 264 OG SER A 20 -6.019 -14.377 9.512 1.00 0.00 O ATOM 0 H SER A 20 -5.146 -11.420 10.572 1.00 0.00 H new ATOM 0 HA SER A 20 -3.862 -14.087 10.361 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.841 -12.434 8.792 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.886 -13.628 7.937 1.00 0.00 H new ATOM 0 HG SER A 20 -6.581 -14.797 8.828 1.00 0.00 H new ATOM 270 N ARG A 21 -1.795 -12.466 9.941 1.00 0.00 N ATOM 271 CA ARG A 21 -0.484 -11.921 9.461 1.00 0.00 C ATOM 272 C ARG A 21 -0.507 -10.402 9.226 1.00 0.00 C ATOM 273 O ARG A 21 0.479 -9.856 8.769 1.00 0.00 O ATOM 274 CB ARG A 21 -0.061 -12.628 8.132 1.00 0.00 C ATOM 275 CG ARG A 21 -0.395 -14.134 8.197 1.00 0.00 C ATOM 276 CD ARG A 21 0.502 -14.914 7.224 1.00 0.00 C ATOM 277 NE ARG A 21 0.009 -16.326 7.181 1.00 0.00 N ATOM 278 CZ ARG A 21 0.655 -17.259 6.526 1.00 0.00 C ATOM 279 NH1 ARG A 21 1.757 -16.979 5.884 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.161 -18.465 6.537 1.00 0.00 N ATOM 0 H ARG A 21 -1.771 -12.797 10.906 1.00 0.00 H new ATOM 0 HA ARG A 21 0.236 -12.121 10.255 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.577 -12.170 7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.007 -12.492 7.964 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.251 -14.503 9.212 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.443 -14.294 7.945 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.468 -14.467 6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.541 -14.882 7.552 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.851 -16.568 7.673 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.122 -16.027 5.889 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.252 -17.713 5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.702 -18.658 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.638 -19.216 6.038 1.00 0.00 H new ATOM 294 N GLY A 22 -1.609 -9.757 9.537 1.00 0.00 N ATOM 295 CA GLY A 22 -1.674 -8.269 9.323 1.00 0.00 C ATOM 296 C GLY A 22 -3.047 -7.755 8.878 1.00 0.00 C ATOM 297 O GLY A 22 -3.160 -6.637 8.415 1.00 0.00 O ATOM 0 H GLY A 22 -2.452 -10.184 9.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.394 -7.768 10.250 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.934 -7.989 8.573 1.00 0.00 H new ATOM 301 N LYS A 23 -4.047 -8.584 9.029 1.00 0.00 N ATOM 302 CA LYS A 23 -5.446 -8.215 8.639 1.00 0.00 C ATOM 303 C LYS A 23 -6.333 -8.793 9.737 1.00 0.00 C ATOM 304 O LYS A 23 -6.167 -9.950 10.065 1.00 0.00 O ATOM 305 CB LYS A 23 -5.770 -8.855 7.287 1.00 0.00 C ATOM 306 CG LYS A 23 -5.125 -8.028 6.151 1.00 0.00 C ATOM 307 CD LYS A 23 -4.936 -8.910 4.895 1.00 0.00 C ATOM 308 CE LYS A 23 -3.714 -9.851 5.077 1.00 0.00 C ATOM 309 NZ LYS A 23 -4.171 -11.232 5.407 1.00 0.00 N ATOM 0 H LYS A 23 -3.953 -9.523 9.415 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.591 -7.139 8.539 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.398 -9.879 7.260 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.850 -8.904 7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.754 -7.171 5.912 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.162 -7.635 6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.835 -9.500 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.791 -8.279 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.118 -9.866 4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.070 -9.474 5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.734 -11.538 6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.206 -11.240 5.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.892 -11.881 4.644 1.00 0.00 H new ATOM 323 N CYS A 24 -7.238 -8.018 10.283 1.00 0.00 N ATOM 324 CA CYS A 24 -8.097 -8.588 11.359 1.00 0.00 C ATOM 325 C CYS A 24 -8.999 -9.707 10.868 1.00 0.00 C ATOM 326 O CYS A 24 -9.539 -9.695 9.779 1.00 0.00 O ATOM 327 CB CYS A 24 -8.948 -7.471 11.985 1.00 0.00 C ATOM 328 SG CYS A 24 -8.045 -6.112 12.767 1.00 0.00 S ATOM 0 H CYS A 24 -7.414 -7.044 10.038 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.431 -9.023 12.104 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.588 -7.053 11.208 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.604 -7.919 12.731 1.00 0.00 H new ATOM 333 N VAL A 25 -9.103 -10.653 11.755 1.00 0.00 N ATOM 334 CA VAL A 25 -9.912 -11.872 11.548 1.00 0.00 C ATOM 335 C VAL A 25 -10.349 -12.322 12.935 1.00 0.00 C ATOM 336 O VAL A 25 -9.630 -12.125 13.895 1.00 0.00 O ATOM 337 CB VAL A 25 -9.051 -12.959 10.912 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.990 -12.784 9.382 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.616 -12.928 11.510 1.00 0.00 C ATOM 0 H VAL A 25 -8.633 -10.623 12.660 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.763 -11.683 10.894 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.506 -13.925 11.130 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.371 -13.570 8.950 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.996 -12.847 8.968 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.560 -11.811 9.144 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.012 -13.709 11.047 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.162 -11.956 11.317 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.666 -13.098 12.586 1.00 0.00 H new ATOM 349 N SER A 26 -11.512 -12.901 12.991 1.00 0.00 N ATOM 350 CA SER A 26 -12.054 -13.390 14.288 1.00 0.00 C ATOM 351 C SER A 26 -11.069 -14.288 15.033 1.00 0.00 C ATOM 352 O SER A 26 -10.379 -15.088 14.434 1.00 0.00 O ATOM 353 CB SER A 26 -13.339 -14.183 14.055 1.00 0.00 C ATOM 354 OG SER A 26 -13.765 -14.511 15.371 1.00 0.00 O ATOM 0 H SER A 26 -12.118 -13.059 12.186 1.00 0.00 H new ATOM 0 HA SER A 26 -12.245 -12.506 14.897 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.086 -13.591 13.526 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.158 -15.076 13.457 1.00 0.00 H new ATOM 0 HG SER A 26 -14.597 -15.027 15.326 1.00 0.00 H new ATOM 360 N ILE A 27 -11.051 -14.108 16.328 1.00 0.00 N ATOM 361 CA ILE A 27 -10.145 -14.914 17.203 1.00 0.00 C ATOM 362 C ILE A 27 -10.439 -16.411 17.014 1.00 0.00 C ATOM 363 O ILE A 27 -9.616 -17.253 17.317 1.00 0.00 O ATOM 364 CB ILE A 27 -10.344 -14.534 18.714 1.00 0.00 C ATOM 365 CG1 ILE A 27 -11.718 -13.929 19.072 1.00 0.00 C ATOM 366 CG2 ILE A 27 -9.292 -13.491 19.108 1.00 0.00 C ATOM 367 CD1 ILE A 27 -12.834 -14.879 18.706 1.00 0.00 C ATOM 0 H ILE A 27 -11.631 -13.430 16.823 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.115 -14.699 16.920 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.256 -15.478 19.252 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.757 -13.709 20.139 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.852 -12.983 18.547 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.422 -13.221 20.156 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.295 -13.907 18.962 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.410 -12.603 18.487 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -13.793 -14.432 18.967 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.806 -15.078 17.635 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.709 -15.814 19.252 1.00 0.00 H new ATOM 379 N TYR A 28 -11.619 -16.677 16.512 1.00 0.00 N ATOM 380 CA TYR A 28 -12.064 -18.079 16.260 1.00 0.00 C ATOM 381 C TYR A 28 -11.571 -18.503 14.873 1.00 0.00 C ATOM 382 O TYR A 28 -11.011 -19.570 14.712 1.00 0.00 O ATOM 383 CB TYR A 28 -13.600 -18.146 16.306 1.00 0.00 C ATOM 384 CG TYR A 28 -14.125 -17.742 17.694 1.00 0.00 C ATOM 385 CD1 TYR A 28 -13.601 -18.298 18.849 1.00 0.00 C ATOM 386 CD2 TYR A 28 -15.133 -16.803 17.805 1.00 0.00 C ATOM 387 CE1 TYR A 28 -14.077 -17.922 20.086 1.00 0.00 C ATOM 388 CE2 TYR A 28 -15.608 -16.428 19.045 1.00 0.00 C ATOM 389 CZ TYR A 28 -15.083 -16.985 20.194 1.00 0.00 C ATOM 390 OH TYR A 28 -15.557 -16.609 21.433 1.00 0.00 O ATOM 0 H TYR A 28 -12.305 -15.965 16.262 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.657 -18.745 17.020 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -14.020 -17.485 15.547 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.931 -19.157 16.067 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.812 -19.033 18.779 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.552 -16.359 16.914 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.659 -18.365 20.978 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.396 -15.693 19.117 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.264 -15.939 21.323 1.00 0.00 H new ATOM 400 N GLY A 29 -11.804 -17.637 13.915 1.00 0.00 N ATOM 401 CA GLY A 29 -11.385 -17.899 12.503 1.00 0.00 C ATOM 402 C GLY A 29 -9.884 -18.211 12.438 1.00 0.00 C ATOM 403 O GLY A 29 -9.464 -19.177 11.831 1.00 0.00 O ATOM 0 H GLY A 29 -12.276 -16.744 14.056 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.954 -18.735 12.098 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.609 -17.031 11.884 1.00 0.00 H new ATOM 407 N GLU A 30 -9.137 -17.355 13.082 1.00 0.00 N ATOM 408 CA GLU A 30 -7.653 -17.467 13.152 1.00 0.00 C ATOM 409 C GLU A 30 -7.205 -17.179 14.598 1.00 0.00 C ATOM 410 O GLU A 30 -7.805 -16.296 15.191 1.00 0.00 O ATOM 411 CB GLU A 30 -7.048 -16.443 12.181 1.00 0.00 C ATOM 412 CG GLU A 30 -5.751 -16.993 11.572 1.00 0.00 C ATOM 413 CD GLU A 30 -4.562 -16.655 12.488 1.00 0.00 C ATOM 414 OE1 GLU A 30 -4.177 -15.497 12.476 1.00 0.00 O ATOM 415 OE2 GLU A 30 -4.102 -17.572 13.150 1.00 0.00 O ATOM 416 OXT GLU A 30 -6.289 -17.857 15.030 1.00 0.00 O ATOM 0 H GLU A 30 -9.513 -16.550 13.583 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.318 -18.466 12.873 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.762 -16.215 11.390 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.845 -15.509 12.705 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.828 -18.073 11.444 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.593 -16.565 10.582 1.00 0.00 H new TER 423 GLU A 30