USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 Single : A 1 CYS N :NH3+ -138:sc= 0.163 (180deg=0.00119) USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= -0.65 (180deg=-1.51) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc=-0.00518 (180deg=-0.122) USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= 0.239 (180deg=-0.352) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0656 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 105:sc= 0.514 USER MOD Single : A 17 THR OG1 : rot -67:sc= 0.629 USER MOD Single : A 19 SER OG : rot 65:sc= 0.384 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.975 -5.462 3.796 1.00 0.00 N ATOM 2 CA CYS A 1 19.996 -4.353 3.617 1.00 0.00 C ATOM 3 C CYS A 1 20.131 -3.315 4.749 1.00 0.00 C ATOM 4 O CYS A 1 20.982 -3.460 5.605 1.00 0.00 O ATOM 5 CB CYS A 1 18.594 -4.946 3.595 1.00 0.00 C ATOM 6 SG CYS A 1 18.049 -5.868 5.051 1.00 0.00 S ATOM 0 H1 CYS A 1 21.393 -5.708 2.876 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.727 -5.160 4.448 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.490 -6.294 4.189 1.00 0.00 H new ATOM 0 HA CYS A 1 20.193 -3.838 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.888 -4.132 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.524 -5.609 2.733 1.00 0.00 H new ATOM 13 N LYS A 2 19.288 -2.306 4.722 1.00 0.00 N ATOM 14 CA LYS A 2 19.313 -1.210 5.762 1.00 0.00 C ATOM 15 C LYS A 2 17.935 -0.620 6.124 1.00 0.00 C ATOM 16 O LYS A 2 16.907 -1.015 5.615 1.00 0.00 O ATOM 17 CB LYS A 2 20.215 -0.047 5.259 1.00 0.00 C ATOM 18 CG LYS A 2 21.690 -0.465 5.086 1.00 0.00 C ATOM 19 CD LYS A 2 22.373 -0.836 6.434 1.00 0.00 C ATOM 20 CE LYS A 2 22.375 0.363 7.410 1.00 0.00 C ATOM 21 NZ LYS A 2 23.078 1.526 6.797 1.00 0.00 N ATOM 0 H LYS A 2 18.567 -2.190 4.010 1.00 0.00 H new ATOM 0 HA LYS A 2 19.697 -1.682 6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.832 0.318 4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.158 0.782 5.964 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.744 -1.318 4.409 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.241 0.350 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.851 -1.678 6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.397 -1.159 6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 2 21.351 0.639 7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.866 0.082 8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.343 2.203 7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.935 1.196 6.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.448 1.992 6.114 1.00 0.00 H new ATOM 35 N GLY A 3 17.983 0.337 7.017 1.00 0.00 N ATOM 36 CA GLY A 3 16.750 1.040 7.499 1.00 0.00 C ATOM 37 C GLY A 3 16.311 2.126 6.501 1.00 0.00 C ATOM 38 O GLY A 3 17.056 2.478 5.604 1.00 0.00 O ATOM 0 H GLY A 3 18.848 0.670 7.444 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.945 0.318 7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.941 1.491 8.473 1.00 0.00 H new ATOM 42 N LYS A 4 15.115 2.645 6.669 1.00 0.00 N ATOM 43 CA LYS A 4 14.661 3.703 5.714 1.00 0.00 C ATOM 44 C LYS A 4 15.555 4.930 5.927 1.00 0.00 C ATOM 45 O LYS A 4 16.127 5.098 6.988 1.00 0.00 O ATOM 46 CB LYS A 4 13.144 4.023 5.976 1.00 0.00 C ATOM 47 CG LYS A 4 12.760 4.679 7.339 1.00 0.00 C ATOM 48 CD LYS A 4 13.251 6.152 7.508 1.00 0.00 C ATOM 49 CE LYS A 4 12.750 7.056 6.360 1.00 0.00 C ATOM 50 NZ LYS A 4 11.261 7.049 6.303 1.00 0.00 N ATOM 0 H LYS A 4 14.454 2.391 7.403 1.00 0.00 H new ATOM 0 HA LYS A 4 14.747 3.377 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.799 4.682 5.179 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.585 3.092 5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.676 4.656 7.447 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.173 4.076 8.148 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.899 6.546 8.461 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.340 6.171 7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.109 8.074 6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.158 6.708 5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.936 7.762 5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.929 6.109 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.877 7.271 7.243 1.00 0.00 H new ATOM 64 N GLY A 5 15.664 5.746 4.912 1.00 0.00 N ATOM 65 CA GLY A 5 16.512 6.970 5.015 1.00 0.00 C ATOM 66 C GLY A 5 18.001 6.621 5.211 1.00 0.00 C ATOM 67 O GLY A 5 18.799 7.509 5.443 1.00 0.00 O ATOM 0 H GLY A 5 15.200 5.617 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.395 7.570 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.169 7.581 5.850 1.00 0.00 H new ATOM 71 N ALA A 6 18.336 5.352 5.115 1.00 0.00 N ATOM 72 CA ALA A 6 19.764 4.915 5.295 1.00 0.00 C ATOM 73 C ALA A 6 20.402 4.794 3.914 1.00 0.00 C ATOM 74 O ALA A 6 19.829 5.239 2.943 1.00 0.00 O ATOM 75 CB ALA A 6 19.799 3.555 6.005 1.00 0.00 C ATOM 0 H ALA A 6 17.679 4.597 4.919 1.00 0.00 H new ATOM 0 HA ALA A 6 20.310 5.640 5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.834 3.239 6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.321 3.641 6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.267 2.817 5.404 1.00 0.00 H new ATOM 81 N LYS A 7 21.567 4.206 3.841 1.00 0.00 N ATOM 82 CA LYS A 7 22.219 4.061 2.503 1.00 0.00 C ATOM 83 C LYS A 7 21.411 3.027 1.704 1.00 0.00 C ATOM 84 O LYS A 7 20.936 2.055 2.264 1.00 0.00 O ATOM 85 CB LYS A 7 23.675 3.563 2.657 1.00 0.00 C ATOM 86 CG LYS A 7 23.719 2.182 3.361 1.00 0.00 C ATOM 87 CD LYS A 7 25.154 1.637 3.453 1.00 0.00 C ATOM 88 CE LYS A 7 25.756 1.407 2.047 1.00 0.00 C ATOM 89 NZ LYS A 7 24.899 0.471 1.261 1.00 0.00 N ATOM 0 H LYS A 7 22.088 3.826 4.631 1.00 0.00 H new ATOM 0 HA LYS A 7 22.241 5.025 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.144 3.490 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.252 4.287 3.233 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.298 2.270 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.095 1.475 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.777 2.338 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.155 0.700 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.843 2.358 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.763 0.999 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.494 -0.263 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.204 0.024 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.401 0.999 0.516 1.00 0.00 H new ATOM 103 N CYS A 8 21.271 3.268 0.427 1.00 0.00 N ATOM 104 CA CYS A 8 20.499 2.307 -0.421 1.00 0.00 C ATOM 105 C CYS A 8 21.171 2.051 -1.766 1.00 0.00 C ATOM 106 O CYS A 8 22.229 2.579 -2.047 1.00 0.00 O ATOM 107 CB CYS A 8 19.113 2.856 -0.667 1.00 0.00 C ATOM 108 SG CYS A 8 18.863 4.350 -1.652 1.00 0.00 S ATOM 0 H CYS A 8 21.652 4.078 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 8 20.455 1.361 0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.535 2.062 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.665 3.039 0.309 1.00 0.00 H new ATOM 113 N SER A 9 20.513 1.234 -2.554 1.00 0.00 N ATOM 114 CA SER A 9 21.037 0.879 -3.904 1.00 0.00 C ATOM 115 C SER A 9 19.895 0.761 -4.920 1.00 0.00 C ATOM 116 O SER A 9 18.923 0.064 -4.697 1.00 0.00 O ATOM 117 CB SER A 9 21.774 -0.439 -3.782 1.00 0.00 C ATOM 118 OG SER A 9 22.837 -0.193 -2.872 1.00 0.00 O ATOM 0 H SER A 9 19.625 0.795 -2.313 1.00 0.00 H new ATOM 0 HA SER A 9 21.709 1.660 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.115 -1.225 -3.413 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.153 -0.768 -4.749 1.00 0.00 H new ATOM 0 HG SER A 9 23.357 -1.014 -2.747 1.00 0.00 H new ATOM 124 N ARG A 10 20.068 1.460 -6.012 1.00 0.00 N ATOM 125 CA ARG A 10 19.061 1.473 -7.118 1.00 0.00 C ATOM 126 C ARG A 10 18.860 0.116 -7.807 1.00 0.00 C ATOM 127 O ARG A 10 17.894 -0.058 -8.526 1.00 0.00 O ATOM 128 CB ARG A 10 19.496 2.484 -8.183 1.00 0.00 C ATOM 129 CG ARG A 10 19.505 3.919 -7.626 1.00 0.00 C ATOM 130 CD ARG A 10 19.951 4.885 -8.754 1.00 0.00 C ATOM 131 NE ARG A 10 19.079 4.680 -9.958 1.00 0.00 N ATOM 132 CZ ARG A 10 17.804 4.984 -9.971 1.00 0.00 C ATOM 133 NH1 ARG A 10 17.227 5.499 -8.918 1.00 0.00 N ATOM 134 NH2 ARG A 10 17.139 4.747 -11.067 1.00 0.00 N ATOM 0 H ARG A 10 20.889 2.039 -6.188 1.00 0.00 H new ATOM 0 HA ARG A 10 18.112 1.740 -6.653 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.491 2.227 -8.546 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.821 2.428 -9.037 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.513 4.191 -7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.184 3.991 -6.776 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.882 5.918 -8.412 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.995 4.704 -9.012 1.00 0.00 H new ATOM 0 HE ARG A 10 19.496 4.287 -10.802 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.770 5.669 -8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.234 5.731 -8.943 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.613 4.339 -11.873 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.145 4.969 -11.118 1.00 0.00 H new ATOM 148 N LEU A 11 19.766 -0.798 -7.571 1.00 0.00 N ATOM 149 CA LEU A 11 19.664 -2.147 -8.200 1.00 0.00 C ATOM 150 C LEU A 11 20.063 -3.292 -7.259 1.00 0.00 C ATOM 151 O LEU A 11 20.571 -4.314 -7.682 1.00 0.00 O ATOM 152 CB LEU A 11 20.550 -2.156 -9.494 1.00 0.00 C ATOM 153 CG LEU A 11 22.067 -1.833 -9.263 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.817 -2.101 -10.587 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.326 -0.340 -8.920 1.00 0.00 C ATOM 0 H LEU A 11 20.576 -0.666 -6.966 1.00 0.00 H new ATOM 0 HA LEU A 11 18.617 -2.326 -8.446 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.471 -3.137 -9.963 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.143 -1.431 -10.199 1.00 0.00 H new ATOM 0 HG LEU A 11 22.402 -2.451 -8.430 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.877 -1.884 -10.455 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.693 -3.146 -10.870 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.411 -1.462 -11.371 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.394 -0.181 -8.772 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.976 0.288 -9.739 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.790 -0.078 -8.008 1.00 0.00 H new ATOM 167 N MET A 12 19.812 -3.073 -5.995 1.00 0.00 N ATOM 168 CA MET A 12 20.130 -4.088 -4.943 1.00 0.00 C ATOM 169 C MET A 12 19.107 -3.929 -3.829 1.00 0.00 C ATOM 170 O MET A 12 18.848 -4.865 -3.096 1.00 0.00 O ATOM 171 CB MET A 12 21.569 -3.854 -4.434 1.00 0.00 C ATOM 172 CG MET A 12 21.935 -4.887 -3.367 1.00 0.00 C ATOM 173 SD MET A 12 21.882 -6.636 -3.835 1.00 0.00 S ATOM 174 CE MET A 12 22.665 -7.314 -2.350 1.00 0.00 C ATOM 0 H MET A 12 19.391 -2.215 -5.639 1.00 0.00 H new ATOM 0 HA MET A 12 20.079 -5.104 -5.333 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.270 -3.918 -5.266 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.656 -2.849 -4.021 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.943 -4.664 -3.016 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.264 -4.746 -2.520 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.731 -8.399 -2.436 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.667 -6.897 -2.244 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.070 -7.055 -1.474 1.00 0.00 H new ATOM 184 N TYR A 13 18.560 -2.741 -3.752 1.00 0.00 N ATOM 185 CA TYR A 13 17.533 -2.403 -2.726 1.00 0.00 C ATOM 186 C TYR A 13 17.987 -2.913 -1.362 1.00 0.00 C ATOM 187 O TYR A 13 17.434 -3.807 -0.751 1.00 0.00 O ATOM 188 CB TYR A 13 16.210 -3.035 -3.185 1.00 0.00 C ATOM 189 CG TYR A 13 15.900 -2.450 -4.574 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.215 -1.257 -4.701 1.00 0.00 C ATOM 191 CD2 TYR A 13 16.319 -3.109 -5.717 1.00 0.00 C ATOM 192 CE1 TYR A 13 14.954 -0.731 -5.950 1.00 0.00 C ATOM 193 CE2 TYR A 13 16.058 -2.583 -6.963 1.00 0.00 C ATOM 194 CZ TYR A 13 15.374 -1.391 -7.087 1.00 0.00 C ATOM 195 OH TYR A 13 15.116 -0.866 -8.337 1.00 0.00 O ATOM 0 H TYR A 13 18.792 -1.970 -4.379 1.00 0.00 H new ATOM 0 HA TYR A 13 17.394 -1.327 -2.623 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.295 -4.121 -3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.408 -2.809 -2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 13 14.882 -0.733 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.855 -4.043 -5.631 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.418 0.202 -6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.390 -3.106 -7.847 1.00 0.00 H new ATOM 0 HH TYR A 13 15.937 -0.478 -8.705 1.00 0.00 H new ATOM 205 N ASP A 14 19.042 -2.253 -0.980 1.00 0.00 N ATOM 206 CA ASP A 14 19.775 -2.462 0.302 1.00 0.00 C ATOM 207 C ASP A 14 18.986 -1.776 1.436 1.00 0.00 C ATOM 208 O ASP A 14 19.545 -1.285 2.395 1.00 0.00 O ATOM 209 CB ASP A 14 21.188 -1.853 0.117 1.00 0.00 C ATOM 210 CG ASP A 14 22.062 -1.999 1.380 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.369 -3.132 1.713 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.376 -0.961 1.942 1.00 0.00 O ATOM 0 H ASP A 14 19.457 -1.518 -1.553 1.00 0.00 H new ATOM 0 HA ASP A 14 19.873 -3.515 0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.684 -2.340 -0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.095 -0.797 -0.137 1.00 0.00 H new ATOM 217 N CYS A 15 17.692 -1.764 1.250 1.00 0.00 N ATOM 218 CA CYS A 15 16.735 -1.157 2.229 1.00 0.00 C ATOM 219 C CYS A 15 15.744 -2.206 2.767 1.00 0.00 C ATOM 220 O CYS A 15 14.693 -2.448 2.197 1.00 0.00 O ATOM 221 CB CYS A 15 15.987 -0.049 1.527 1.00 0.00 C ATOM 222 SG CYS A 15 17.035 1.241 0.825 1.00 0.00 S ATOM 0 H CYS A 15 17.241 -2.165 0.428 1.00 0.00 H new ATOM 0 HA CYS A 15 17.289 -0.766 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.386 -0.484 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.295 0.409 2.234 1.00 0.00 H new ATOM 227 N CYS A 16 16.141 -2.785 3.873 1.00 0.00 N ATOM 228 CA CYS A 16 15.355 -3.834 4.585 1.00 0.00 C ATOM 229 C CYS A 16 13.880 -3.452 4.660 1.00 0.00 C ATOM 230 O CYS A 16 12.993 -4.267 4.499 1.00 0.00 O ATOM 231 CB CYS A 16 15.874 -3.985 6.010 1.00 0.00 C ATOM 232 SG CYS A 16 17.615 -4.363 6.321 1.00 0.00 S ATOM 0 H CYS A 16 17.024 -2.558 4.331 1.00 0.00 H new ATOM 0 HA CYS A 16 15.464 -4.767 4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.648 -3.056 6.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.285 -4.770 6.485 1.00 0.00 H new ATOM 237 N THR A 17 13.713 -2.181 4.908 1.00 0.00 N ATOM 238 CA THR A 17 12.360 -1.578 5.035 1.00 0.00 C ATOM 239 C THR A 17 12.010 -0.592 3.900 1.00 0.00 C ATOM 240 O THR A 17 11.680 0.553 4.145 1.00 0.00 O ATOM 241 CB THR A 17 12.328 -0.922 6.454 1.00 0.00 C ATOM 242 OG1 THR A 17 11.049 -0.317 6.592 1.00 0.00 O ATOM 243 CG2 THR A 17 13.356 0.215 6.605 1.00 0.00 C ATOM 0 H THR A 17 14.480 -1.520 5.031 1.00 0.00 H new ATOM 0 HA THR A 17 11.587 -2.339 4.934 1.00 0.00 H new ATOM 0 HB THR A 17 12.548 -1.693 7.192 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.975 0.437 5.970 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.290 0.634 7.609 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.360 -0.178 6.441 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.147 0.994 5.872 1.00 0.00 H new ATOM 251 N GLY A 18 12.090 -1.063 2.676 1.00 0.00 N ATOM 252 CA GLY A 18 11.752 -0.164 1.522 1.00 0.00 C ATOM 253 C GLY A 18 12.594 -0.305 0.254 1.00 0.00 C ATOM 254 O GLY A 18 13.179 -1.337 -0.013 1.00 0.00 O ATOM 0 H GLY A 18 12.369 -2.012 2.428 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.709 -0.335 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.828 0.868 1.865 1.00 0.00 H new ATOM 258 N SER A 19 12.605 0.781 -0.480 1.00 0.00 N ATOM 259 CA SER A 19 13.352 0.877 -1.773 1.00 0.00 C ATOM 260 C SER A 19 14.351 2.032 -1.699 1.00 0.00 C ATOM 261 O SER A 19 14.318 2.813 -0.767 1.00 0.00 O ATOM 262 CB SER A 19 12.317 1.102 -2.896 1.00 0.00 C ATOM 263 OG SER A 19 13.071 1.167 -4.098 1.00 0.00 O ATOM 0 H SER A 19 12.109 1.635 -0.226 1.00 0.00 H new ATOM 0 HA SER A 19 13.914 -0.035 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.592 0.289 -2.931 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.756 2.022 -2.734 1.00 0.00 H new ATOM 0 HG SER A 19 13.495 0.299 -4.266 1.00 0.00 H new ATOM 269 N CYS A 20 15.207 2.113 -2.689 1.00 0.00 N ATOM 270 CA CYS A 20 16.220 3.192 -2.706 1.00 0.00 C ATOM 271 C CYS A 20 15.587 4.465 -3.257 1.00 0.00 C ATOM 272 O CYS A 20 14.674 4.413 -4.060 1.00 0.00 O ATOM 273 CB CYS A 20 17.381 2.716 -3.580 1.00 0.00 C ATOM 274 SG CYS A 20 18.914 3.672 -3.552 1.00 0.00 S ATOM 0 H CYS A 20 15.241 1.473 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 20 16.590 3.415 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.620 1.693 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.029 2.680 -4.611 1.00 0.00 H new ATOM 279 N ARG A 21 16.105 5.570 -2.796 1.00 0.00 N ATOM 280 CA ARG A 21 15.598 6.895 -3.236 1.00 0.00 C ATOM 281 C ARG A 21 16.803 7.830 -3.339 1.00 0.00 C ATOM 282 O ARG A 21 17.129 8.578 -2.435 1.00 0.00 O ATOM 283 CB ARG A 21 14.551 7.412 -2.197 1.00 0.00 C ATOM 284 CG ARG A 21 13.971 8.763 -2.690 1.00 0.00 C ATOM 285 CD ARG A 21 12.877 9.286 -1.736 1.00 0.00 C ATOM 286 NE ARG A 21 13.445 9.519 -0.369 1.00 0.00 N ATOM 287 CZ ARG A 21 13.295 8.667 0.616 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.643 7.546 0.455 1.00 0.00 N ATOM 289 NH2 ARG A 21 13.817 8.982 1.767 1.00 0.00 N ATOM 0 H ARG A 21 16.870 5.608 -2.123 1.00 0.00 H new ATOM 0 HA ARG A 21 15.100 6.840 -4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.751 6.682 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.020 7.538 -1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.772 9.499 -2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.555 8.639 -3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.458 10.214 -2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.060 8.567 -1.680 1.00 0.00 H new ATOM 0 HE ARG A 21 13.970 10.376 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.237 7.318 -0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.540 6.899 1.237 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.319 9.863 1.875 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.724 8.347 2.560 1.00 0.00 H new ATOM 303 N SER A 22 17.431 7.707 -4.479 1.00 0.00 N ATOM 304 CA SER A 22 18.639 8.524 -4.828 1.00 0.00 C ATOM 305 C SER A 22 19.786 8.288 -3.840 1.00 0.00 C ATOM 306 O SER A 22 20.377 9.206 -3.303 1.00 0.00 O ATOM 307 CB SER A 22 18.238 10.030 -4.847 1.00 0.00 C ATOM 308 OG SER A 22 17.220 10.103 -5.835 1.00 0.00 O ATOM 0 H SER A 22 17.149 7.053 -5.209 1.00 0.00 H new ATOM 0 HA SER A 22 18.996 8.220 -5.812 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.874 10.358 -3.874 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.086 10.666 -5.101 1.00 0.00 H new ATOM 0 HG SER A 22 16.905 11.028 -5.912 1.00 0.00 H new ATOM 314 N GLY A 23 20.053 7.026 -3.641 1.00 0.00 N ATOM 315 CA GLY A 23 21.141 6.603 -2.714 1.00 0.00 C ATOM 316 C GLY A 23 20.727 6.597 -1.237 1.00 0.00 C ATOM 317 O GLY A 23 21.528 6.238 -0.395 1.00 0.00 O ATOM 0 H GLY A 23 19.554 6.257 -4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.475 5.603 -2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.993 7.270 -2.840 1.00 0.00 H new ATOM 321 N LYS A 24 19.504 6.986 -0.957 1.00 0.00 N ATOM 322 CA LYS A 24 19.020 7.006 0.462 1.00 0.00 C ATOM 323 C LYS A 24 17.710 6.196 0.469 1.00 0.00 C ATOM 324 O LYS A 24 16.915 6.391 -0.426 1.00 0.00 O ATOM 325 CB LYS A 24 18.778 8.458 0.872 1.00 0.00 C ATOM 326 CG LYS A 24 18.415 8.468 2.363 1.00 0.00 C ATOM 327 CD LYS A 24 18.101 9.899 2.864 1.00 0.00 C ATOM 328 CE LYS A 24 16.874 10.482 2.141 1.00 0.00 C ATOM 329 NZ LYS A 24 16.588 11.856 2.643 1.00 0.00 N ATOM 0 H LYS A 24 18.820 7.290 -1.650 1.00 0.00 H new ATOM 0 HA LYS A 24 19.735 6.578 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.669 9.060 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.973 8.894 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.551 7.825 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.240 8.052 2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.919 9.880 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.965 10.543 2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.055 10.509 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.008 9.840 2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.758 12.240 2.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.396 11.819 3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.410 12.468 2.467 1.00 0.00 H new ATOM 343 N CYS A 25 17.472 5.333 1.433 1.00 0.00 N ATOM 344 CA CYS A 25 16.203 4.553 1.408 1.00 0.00 C ATOM 345 C CYS A 25 14.940 5.392 1.553 1.00 0.00 C ATOM 346 O CYS A 25 14.931 6.466 2.118 1.00 0.00 O ATOM 347 CB CYS A 25 16.255 3.519 2.516 1.00 0.00 C ATOM 348 SG CYS A 25 17.598 2.314 2.438 1.00 0.00 S ATOM 0 H CYS A 25 18.093 5.142 2.219 1.00 0.00 H new ATOM 0 HA CYS A 25 16.136 4.094 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.324 4.044 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.310 2.976 2.519 1.00 0.00 H new HETATM 353 N NH2 A 26 13.854 4.899 1.031 1.00 0.00 N TER 356 NH2 A 26