USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 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 Set 1.1: A 107 CYS SG : rot 70:sc= -1.54 USER MOD Set 1.2: A 109 HIS : no HD1:sc= -0.142 X(o=-4.4,f=-4) USER MOD Set 1.3: A 110 CYS SG : rot -51:sc= 0.288 USER MOD Set 1.4: A 123 HIS : no HD1:sc= -3.08 K(o=-4.4,f=-6) USER MOD Set 1.5: A 127 HIS : no HD1:sc= 0.104 K(o=-4.4,f=-7.8) USER MOD Single : A 103 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.279) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0428) USER MOD Single : A 119 ASN : amide:sc= -0.0882 X(o=-0.088,f=-0.027) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN :FLIP amide:sc= -0.544 F(o=-1.5,f=-0.54) USER MOD Single : A 128 THR OG1 : rot -55:sc= 0.793 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.620 -9.018 -1.665 1.00 0.00 N ATOM 105 CA LYS A 103 10.922 -7.768 -0.977 1.00 0.00 C ATOM 106 C LYS A 103 9.867 -7.459 0.079 1.00 0.00 C ATOM 107 O LYS A 103 8.759 -7.996 0.060 1.00 0.00 O ATOM 108 CB LYS A 103 11.006 -6.617 -1.983 1.00 0.00 C ATOM 109 CG LYS A 103 12.400 -6.399 -2.544 1.00 0.00 C ATOM 110 CD LYS A 103 12.458 -5.167 -3.431 1.00 0.00 C ATOM 111 CE LYS A 103 13.573 -5.273 -4.460 1.00 0.00 C ATOM 112 NZ LYS A 103 14.876 -4.799 -3.917 1.00 0.00 N ATOM 0 HA LYS A 103 11.885 -7.879 -0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.319 -6.814 -2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.670 -5.699 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 103 13.110 -6.292 -1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.704 -7.275 -3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.503 -5.039 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 103 12.613 -4.281 -2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.670 -6.309 -4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.311 -4.686 -5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.654 -5.239 -4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.935 -3.765 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.950 -5.061 -2.913 1.00 0.00 H new ATOM 126 N PRO A 104 10.215 -6.571 1.023 1.00 0.00 N ATOM 127 CA PRO A 104 9.310 -6.169 2.104 1.00 0.00 C ATOM 128 C PRO A 104 8.144 -5.324 1.600 1.00 0.00 C ATOM 129 O PRO A 104 7.233 -4.991 2.358 1.00 0.00 O ATOM 130 CB PRO A 104 10.207 -5.345 3.030 1.00 0.00 C ATOM 131 CG PRO A 104 11.291 -4.829 2.147 1.00 0.00 C ATOM 132 CD PRO A 104 11.518 -5.892 1.107 1.00 0.00 C ATOM 0 HA PRO A 104 8.848 -7.029 2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.653 -4.529 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.611 -5.956 3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 104 11.002 -3.886 1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.201 -4.639 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.809 -5.461 0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.311 -6.579 1.401 1.00 0.00 H new ATOM 140 N PHE A 105 8.180 -4.981 0.317 1.00 0.00 N ATOM 141 CA PHE A 105 7.126 -4.174 -0.288 1.00 0.00 C ATOM 142 C PHE A 105 6.925 -4.552 -1.752 1.00 0.00 C ATOM 143 O PHE A 105 7.745 -4.221 -2.608 1.00 0.00 O ATOM 144 CB PHE A 105 7.466 -2.687 -0.175 1.00 0.00 C ATOM 145 CG PHE A 105 7.850 -2.263 1.214 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.878 -1.959 2.153 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.183 -2.169 1.580 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.229 -1.568 3.432 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.540 -1.779 2.857 1.00 0.00 C ATOM 150 CZ PHE A 105 8.561 -1.479 3.784 1.00 0.00 C ATOM 0 H PHE A 105 8.927 -5.249 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 105 6.198 -4.369 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.286 -2.457 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.607 -2.100 -0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.835 -2.028 1.883 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.952 -2.403 0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.462 -1.332 4.155 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.583 -1.709 3.130 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.837 -1.175 4.783 1.00 0.00 H new ATOM 160 N GLU A 106 5.827 -5.247 -2.032 1.00 0.00 N ATOM 161 CA GLU A 106 5.518 -5.671 -3.393 1.00 0.00 C ATOM 162 C GLU A 106 4.153 -5.148 -3.830 1.00 0.00 C ATOM 163 O GLU A 106 3.206 -5.117 -3.042 1.00 0.00 O ATOM 164 CB GLU A 106 5.548 -7.198 -3.494 1.00 0.00 C ATOM 165 CG GLU A 106 5.744 -7.710 -4.911 1.00 0.00 C ATOM 166 CD GLU A 106 5.958 -9.211 -4.964 1.00 0.00 C ATOM 167 OE1 GLU A 106 6.964 -9.686 -4.397 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.121 -9.909 -5.573 1.00 0.00 O ATOM 0 H GLU A 106 5.137 -5.528 -1.335 1.00 0.00 H new ATOM 0 HA GLU A 106 6.276 -5.255 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.352 -7.580 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.615 -7.598 -3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.872 -7.449 -5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.601 -7.208 -5.359 1.00 0.00 H new ATOM 175 N CYS A 107 4.059 -4.737 -5.090 1.00 0.00 N ATOM 176 CA CYS A 107 2.811 -4.214 -5.633 1.00 0.00 C ATOM 177 C CYS A 107 1.957 -5.337 -6.213 1.00 0.00 C ATOM 178 O CYS A 107 1.858 -5.492 -7.431 1.00 0.00 O ATOM 179 CB CYS A 107 3.099 -3.168 -6.711 1.00 0.00 C ATOM 180 SG CYS A 107 1.643 -2.192 -7.208 1.00 0.00 S ATOM 0 H CYS A 107 4.833 -4.756 -5.755 1.00 0.00 H new ATOM 0 HA CYS A 107 2.258 -3.745 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.871 -2.490 -6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.504 -3.670 -7.590 1.00 0.00 H new ATOM 0 HG CYS A 107 1.300 -1.399 -6.237 1.00 0.00 H new ATOM 185 N THR A 108 1.340 -6.119 -5.333 1.00 0.00 N ATOM 186 CA THR A 108 0.495 -7.229 -5.756 1.00 0.00 C ATOM 187 C THR A 108 -0.260 -6.887 -7.036 1.00 0.00 C ATOM 188 O THR A 108 -0.421 -7.732 -7.917 1.00 0.00 O ATOM 189 CB THR A 108 -0.519 -7.612 -4.662 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.362 -8.673 -5.125 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.372 -6.414 -4.271 1.00 0.00 C ATOM 0 H THR A 108 1.410 -6.004 -4.322 1.00 0.00 H new ATOM 0 HA THR A 108 1.155 -8.077 -5.941 1.00 0.00 H new ATOM 0 HB THR A 108 0.035 -7.945 -3.785 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.003 -8.912 -4.423 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.081 -6.709 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.730 -5.619 -3.892 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.917 -6.055 -5.144 1.00 0.00 H new ATOM 199 N HIS A 109 -0.721 -5.644 -7.132 1.00 0.00 N ATOM 200 CA HIS A 109 -1.458 -5.191 -8.306 1.00 0.00 C ATOM 201 C HIS A 109 -0.814 -5.713 -9.587 1.00 0.00 C ATOM 202 O HIS A 109 -1.449 -6.420 -10.369 1.00 0.00 O ATOM 203 CB HIS A 109 -1.520 -3.663 -8.337 1.00 0.00 C ATOM 204 CG HIS A 109 -2.222 -3.068 -7.156 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.591 -3.106 -6.997 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.737 -2.418 -6.073 1.00 0.00 C ATOM 207 CE1 HIS A 109 -3.918 -2.504 -5.868 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.811 -2.078 -5.287 1.00 0.00 N ATOM 0 H HIS A 109 -0.597 -4.933 -6.411 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.472 -5.587 -8.243 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.505 -3.267 -8.383 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -2.028 -3.347 -9.248 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.699 -2.206 -5.865 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -4.920 -2.381 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.762 -1.578 -4.399 1.00 0.00 H new ATOM 216 N CYS A 110 0.449 -5.358 -9.795 1.00 0.00 N ATOM 217 CA CYS A 110 1.179 -5.789 -10.981 1.00 0.00 C ATOM 218 C CYS A 110 2.329 -6.719 -10.604 1.00 0.00 C ATOM 219 O CYS A 110 2.550 -7.743 -11.249 1.00 0.00 O ATOM 220 CB CYS A 110 1.719 -4.576 -11.742 1.00 0.00 C ATOM 221 SG CYS A 110 2.806 -3.500 -10.752 1.00 0.00 S ATOM 0 H CYS A 110 0.989 -4.773 -9.157 1.00 0.00 H new ATOM 0 HA CYS A 110 0.488 -6.335 -11.623 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.269 -4.924 -12.616 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.878 -3.987 -12.108 1.00 0.00 H new ATOM 0 HG CYS A 110 2.216 -3.198 -9.634 1.00 0.00 H new ATOM 226 N GLY A 111 3.058 -6.354 -9.554 1.00 0.00 N ATOM 227 CA GLY A 111 4.176 -7.166 -9.109 1.00 0.00 C ATOM 228 C GLY A 111 5.441 -6.354 -8.914 1.00 0.00 C ATOM 229 O GLY A 111 6.529 -6.911 -8.767 1.00 0.00 O ATOM 0 H GLY A 111 2.895 -5.511 -9.004 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.914 -7.656 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.362 -7.954 -9.839 1.00 0.00 H new ATOM 233 N LYS A 112 5.300 -5.033 -8.914 1.00 0.00 N ATOM 234 CA LYS A 112 6.440 -4.141 -8.736 1.00 0.00 C ATOM 235 C LYS A 112 6.929 -4.165 -7.292 1.00 0.00 C ATOM 236 O LYS A 112 6.207 -3.771 -6.376 1.00 0.00 O ATOM 237 CB LYS A 112 6.063 -2.712 -9.135 1.00 0.00 C ATOM 238 CG LYS A 112 7.256 -1.854 -9.519 1.00 0.00 C ATOM 239 CD LYS A 112 7.629 -2.038 -10.980 1.00 0.00 C ATOM 240 CE LYS A 112 8.602 -0.965 -11.446 1.00 0.00 C ATOM 241 NZ LYS A 112 9.113 -1.239 -12.818 1.00 0.00 N ATOM 0 H LYS A 112 4.407 -4.556 -9.035 1.00 0.00 H new ATOM 0 HA LYS A 112 7.247 -4.490 -9.380 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.368 -2.749 -9.974 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.537 -2.239 -8.306 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.026 -0.805 -9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.108 -2.112 -8.890 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.076 -3.022 -11.121 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.729 -2.006 -11.593 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.107 0.006 -11.430 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.440 -0.908 -10.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.773 -0.486 -13.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.607 -2.154 -12.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.316 -1.269 -13.486 1.00 0.00 H new ATOM 255 N SER A 113 8.160 -4.627 -7.096 1.00 0.00 N ATOM 256 CA SER A 113 8.744 -4.704 -5.762 1.00 0.00 C ATOM 257 C SER A 113 9.543 -3.443 -5.446 1.00 0.00 C ATOM 258 O SER A 113 9.959 -2.715 -6.348 1.00 0.00 O ATOM 259 CB SER A 113 9.645 -5.935 -5.647 1.00 0.00 C ATOM 260 OG SER A 113 10.822 -5.779 -6.421 1.00 0.00 O ATOM 0 H SER A 113 8.772 -4.954 -7.844 1.00 0.00 H new ATOM 0 HA SER A 113 7.932 -4.789 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.912 -6.098 -4.603 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.102 -6.820 -5.979 1.00 0.00 H new ATOM 0 HG SER A 113 11.382 -6.578 -6.330 1.00 0.00 H new ATOM 266 N PHE A 114 9.753 -3.191 -4.158 1.00 0.00 N ATOM 267 CA PHE A 114 10.501 -2.018 -3.721 1.00 0.00 C ATOM 268 C PHE A 114 11.249 -2.303 -2.422 1.00 0.00 C ATOM 269 O PHE A 114 10.986 -3.299 -1.747 1.00 0.00 O ATOM 270 CB PHE A 114 9.559 -0.828 -3.529 1.00 0.00 C ATOM 271 CG PHE A 114 8.895 -0.379 -4.800 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.755 -1.016 -5.264 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.409 0.681 -5.529 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.142 -0.605 -6.433 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.801 1.096 -6.698 1.00 0.00 C ATOM 276 CZ PHE A 114 7.665 0.453 -7.150 1.00 0.00 C ATOM 0 H PHE A 114 9.416 -3.783 -3.399 1.00 0.00 H new ATOM 0 HA PHE A 114 11.230 -1.774 -4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.792 -1.095 -2.802 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.121 0.006 -3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.341 -1.843 -4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.296 1.189 -5.179 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.255 -1.111 -6.785 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.213 1.922 -7.258 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.187 0.777 -8.062 1.00 0.00 H new ATOM 286 N ARG A 115 12.183 -1.422 -2.078 1.00 0.00 N ATOM 287 CA ARG A 115 12.971 -1.579 -0.861 1.00 0.00 C ATOM 288 C ARG A 115 12.214 -1.041 0.349 1.00 0.00 C ATOM 289 O ARG A 115 12.137 -1.697 1.388 1.00 0.00 O ATOM 290 CB ARG A 115 14.312 -0.857 -1.000 1.00 0.00 C ATOM 291 CG ARG A 115 15.404 -1.714 -1.618 1.00 0.00 C ATOM 292 CD ARG A 115 15.870 -2.799 -0.659 1.00 0.00 C ATOM 293 NE ARG A 115 16.943 -3.610 -1.229 1.00 0.00 N ATOM 294 CZ ARG A 115 17.809 -4.302 -0.498 1.00 0.00 C ATOM 295 NH1 ARG A 115 17.729 -4.282 0.825 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.757 -5.016 -1.090 1.00 0.00 N ATOM 0 H ARG A 115 12.413 -0.592 -2.625 1.00 0.00 H new ATOM 0 HA ARG A 115 13.153 -2.643 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.173 0.035 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.638 -0.522 -0.015 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.033 -2.172 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 115 16.249 -1.084 -1.895 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.216 -2.340 0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 115 15.028 -3.441 -0.402 1.00 0.00 H new ATOM 0 HE ARG A 115 17.032 -3.647 -2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.001 -3.734 1.284 1.00 0.00 H new ATOM 0 HH12 ARG A 115 18.395 -4.814 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.821 -5.034 -2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.422 -5.547 -0.527 1.00 0.00 H new ATOM 310 N ALA A 116 11.657 0.158 0.208 1.00 0.00 N ATOM 311 CA ALA A 116 10.906 0.783 1.289 1.00 0.00 C ATOM 312 C ALA A 116 9.445 0.982 0.899 1.00 0.00 C ATOM 313 O ALA A 116 9.110 1.038 -0.285 1.00 0.00 O ATOM 314 CB ALA A 116 11.538 2.114 1.671 1.00 0.00 C ATOM 0 H ALA A 116 11.712 0.715 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 116 10.938 0.117 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.966 2.569 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.564 1.949 2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.537 2.779 0.807 1.00 0.00 H new ATOM 320 N LYS A 117 8.579 1.088 1.901 1.00 0.00 N ATOM 321 CA LYS A 117 7.153 1.282 1.663 1.00 0.00 C ATOM 322 C LYS A 117 6.911 2.484 0.756 1.00 0.00 C ATOM 323 O LYS A 117 6.449 2.337 -0.375 1.00 0.00 O ATOM 324 CB LYS A 117 6.416 1.474 2.990 1.00 0.00 C ATOM 325 CG LYS A 117 4.906 1.352 2.870 1.00 0.00 C ATOM 326 CD LYS A 117 4.286 0.824 4.153 1.00 0.00 C ATOM 327 CE LYS A 117 2.807 1.168 4.239 1.00 0.00 C ATOM 328 NZ LYS A 117 2.589 2.600 4.585 1.00 0.00 N ATOM 0 H LYS A 117 8.840 1.043 2.886 1.00 0.00 H new ATOM 0 HA LYS A 117 6.768 0.391 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.776 0.735 3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.662 2.456 3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.479 2.326 2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.658 0.685 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.413 -0.258 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.809 1.245 5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.327 0.948 3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.330 0.537 4.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.587 2.753 4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 3.176 2.852 5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.852 3.197 3.775 1.00 0.00 H new ATOM 342 N GLY A 118 7.228 3.673 1.259 1.00 0.00 N ATOM 343 CA GLY A 118 7.039 4.883 0.480 1.00 0.00 C ATOM 344 C GLY A 118 7.288 4.665 -0.999 1.00 0.00 C ATOM 345 O GLY A 118 6.382 4.818 -1.817 1.00 0.00 O ATOM 0 H GLY A 118 7.612 3.820 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.022 5.249 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.712 5.657 0.848 1.00 0.00 H new ATOM 349 N ASN A 119 8.521 4.307 -1.343 1.00 0.00 N ATOM 350 CA ASN A 119 8.888 4.069 -2.735 1.00 0.00 C ATOM 351 C ASN A 119 7.773 3.334 -3.473 1.00 0.00 C ATOM 352 O ASN A 119 7.361 3.739 -4.561 1.00 0.00 O ATOM 353 CB ASN A 119 10.185 3.262 -2.811 1.00 0.00 C ATOM 354 CG ASN A 119 11.418 4.145 -2.791 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.247 4.051 -1.887 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.542 5.009 -3.792 1.00 0.00 N ATOM 0 H ASN A 119 9.283 4.175 -0.678 1.00 0.00 H new ATOM 0 HA ASN A 119 9.041 5.035 -3.215 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.226 2.566 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.185 2.664 -3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.350 5.630 -3.833 1.00 0.00 H new ATOM 0 HD22 ASN A 119 10.829 5.052 -4.520 1.00 0.00 H new ATOM 363 N LEU A 120 7.289 2.251 -2.875 1.00 0.00 N ATOM 364 CA LEU A 120 6.221 1.459 -3.474 1.00 0.00 C ATOM 365 C LEU A 120 4.909 2.236 -3.490 1.00 0.00 C ATOM 366 O LEU A 120 4.248 2.339 -4.524 1.00 0.00 O ATOM 367 CB LEU A 120 6.041 0.147 -2.708 1.00 0.00 C ATOM 368 CG LEU A 120 4.745 -0.617 -2.981 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.633 -0.967 -4.457 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.676 -1.874 -2.126 1.00 0.00 C ATOM 0 H LEU A 120 7.619 1.901 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 120 6.502 1.236 -4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.881 -0.506 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.094 0.362 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 120 3.905 0.025 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.705 -1.510 -4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.635 -0.052 -5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.479 -1.590 -4.748 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.747 -2.405 -2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.523 -2.520 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.709 -1.599 -1.072 1.00 0.00 H new ATOM 382 N VAL A 121 4.538 2.785 -2.338 1.00 0.00 N ATOM 383 CA VAL A 121 3.307 3.557 -2.220 1.00 0.00 C ATOM 384 C VAL A 121 3.153 4.528 -3.384 1.00 0.00 C ATOM 385 O VAL A 121 2.078 4.644 -3.974 1.00 0.00 O ATOM 386 CB VAL A 121 3.264 4.346 -0.898 1.00 0.00 C ATOM 387 CG1 VAL A 121 1.978 5.154 -0.800 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.404 3.405 0.289 1.00 0.00 C ATOM 0 H VAL A 121 5.073 2.709 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 121 2.483 2.843 -2.235 1.00 0.00 H new ATOM 0 HB VAL A 121 4.104 5.041 -0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 121 1.965 5.705 0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 121 1.925 5.856 -1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.122 4.481 -0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.372 3.980 1.215 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.586 2.684 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.355 2.876 0.224 1.00 0.00 H new ATOM 398 N THR A 122 4.236 5.226 -3.713 1.00 0.00 N ATOM 399 CA THR A 122 4.222 6.189 -4.807 1.00 0.00 C ATOM 400 C THR A 122 3.959 5.501 -6.141 1.00 0.00 C ATOM 401 O THR A 122 3.307 6.061 -7.022 1.00 0.00 O ATOM 402 CB THR A 122 5.553 6.960 -4.893 1.00 0.00 C ATOM 403 OG1 THR A 122 5.605 7.963 -3.873 1.00 0.00 O ATOM 404 CG2 THR A 122 5.714 7.610 -6.259 1.00 0.00 C ATOM 0 H THR A 122 5.134 5.142 -3.237 1.00 0.00 H new ATOM 0 HA THR A 122 3.416 6.893 -4.599 1.00 0.00 H new ATOM 0 HB THR A 122 6.368 6.251 -4.747 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.455 8.447 -3.933 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.661 8.149 -6.296 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.703 6.841 -7.031 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.893 8.307 -6.429 1.00 0.00 H new ATOM 412 N HIS A 123 4.470 4.282 -6.284 1.00 0.00 N ATOM 413 CA HIS A 123 4.289 3.516 -7.513 1.00 0.00 C ATOM 414 C HIS A 123 2.820 3.155 -7.716 1.00 0.00 C ATOM 415 O HIS A 123 2.271 3.340 -8.801 1.00 0.00 O ATOM 416 CB HIS A 123 5.139 2.245 -7.477 1.00 0.00 C ATOM 417 CG HIS A 123 4.631 1.160 -8.375 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.990 1.050 -9.701 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.787 0.130 -8.129 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.388 0.002 -10.233 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.652 -0.574 -9.300 1.00 0.00 N ATOM 0 H HIS A 123 5.012 3.803 -5.565 1.00 0.00 H new ATOM 0 HA HIS A 123 4.612 4.136 -8.350 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.161 2.493 -7.763 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.176 1.871 -6.454 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.309 -0.096 -7.187 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.482 -0.328 -11.257 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.077 -1.406 -9.428 1.00 0.00 H new ATOM 429 N GLN A 124 2.192 2.638 -6.664 1.00 0.00 N ATOM 430 CA GLN A 124 0.789 2.250 -6.729 1.00 0.00 C ATOM 431 C GLN A 124 -0.064 3.381 -7.293 1.00 0.00 C ATOM 432 O GLN A 124 -1.042 3.141 -8.002 1.00 0.00 O ATOM 433 CB GLN A 124 0.282 1.857 -5.340 1.00 0.00 C ATOM 434 CG GLN A 124 1.310 1.110 -4.506 1.00 0.00 C ATOM 435 CD GLN A 124 0.674 0.233 -3.445 1.00 0.00 C ATOM 436 OE1 GLN A 124 1.421 -0.757 -2.970 1.00 0.00 O flip ATOM 437 NE2 GLN A 124 -0.475 0.443 -3.057 1.00 0.00 N flip ATOM 0 H GLN A 124 2.633 2.479 -5.758 1.00 0.00 H new ATOM 0 HA GLN A 124 0.707 1.391 -7.395 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.023 2.757 -4.806 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.606 1.235 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.925 0.493 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.975 1.828 -4.027 1.00 0.00 H new ATOM 0 HE21 GLN A 124 -1.013 1.216 -3.450 1.00 0.00 H new ATOM 0 HE22 GLN A 124 -0.889 -0.155 -2.343 1.00 0.00 H new ATOM 446 N ARG A 125 0.313 4.615 -6.975 1.00 0.00 N ATOM 447 CA ARG A 125 -0.418 5.784 -7.449 1.00 0.00 C ATOM 448 C ARG A 125 -0.636 5.714 -8.957 1.00 0.00 C ATOM 449 O ARG A 125 -1.533 6.363 -9.496 1.00 0.00 O ATOM 450 CB ARG A 125 0.338 7.065 -7.091 1.00 0.00 C ATOM 451 CG ARG A 125 0.636 7.202 -5.607 1.00 0.00 C ATOM 452 CD ARG A 125 1.428 8.466 -5.312 1.00 0.00 C ATOM 453 NE ARG A 125 0.558 9.619 -5.096 1.00 0.00 N ATOM 454 CZ ARG A 125 0.090 10.381 -6.078 1.00 0.00 C ATOM 455 NH1 ARG A 125 0.406 10.114 -7.337 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.697 11.413 -5.801 1.00 0.00 N ATOM 0 H ARG A 125 1.121 4.831 -6.391 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.391 5.796 -6.959 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.276 7.090 -7.645 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.247 7.925 -7.416 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.299 7.218 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.197 6.332 -5.266 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.047 8.308 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.104 8.672 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 125 0.295 9.852 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.010 9.321 -7.554 1.00 0.00 H new ATOM 0 HH12 ARG A 125 0.045 10.701 -8.089 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.943 11.622 -4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.056 11.998 -6.556 1.00 0.00 H new ATOM 470 N ILE A 126 0.190 4.922 -9.633 1.00 0.00 N ATOM 471 CA ILE A 126 0.087 4.767 -11.079 1.00 0.00 C ATOM 472 C ILE A 126 -1.138 3.940 -11.457 1.00 0.00 C ATOM 473 O ILE A 126 -1.747 4.157 -12.505 1.00 0.00 O ATOM 474 CB ILE A 126 1.345 4.099 -11.664 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.293 2.585 -11.446 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.599 4.688 -11.036 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.570 1.874 -11.838 1.00 0.00 C ATOM 0 H ILE A 126 0.938 4.378 -9.203 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.010 5.768 -11.498 1.00 0.00 H new ATOM 0 HB ILE A 126 1.375 4.292 -12.736 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.083 2.384 -10.395 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.465 2.171 -12.022 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.479 4.205 -11.460 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.639 5.758 -11.238 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.578 4.523 -9.959 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.461 0.805 -11.657 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.771 2.044 -12.896 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.398 2.260 -11.244 1.00 0.00 H new ATOM 489 N HIS A 127 -1.493 2.992 -10.596 1.00 0.00 N ATOM 490 CA HIS A 127 -2.647 2.133 -10.838 1.00 0.00 C ATOM 491 C HIS A 127 -3.948 2.875 -10.547 1.00 0.00 C ATOM 492 O HIS A 127 -4.858 2.905 -11.376 1.00 0.00 O ATOM 493 CB HIS A 127 -2.562 0.873 -9.976 1.00 0.00 C ATOM 494 CG HIS A 127 -1.452 -0.051 -10.375 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.513 -0.865 -11.486 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.248 -0.286 -9.803 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.395 -1.562 -11.580 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.390 -1.229 -10.571 1.00 0.00 N ATOM 0 H HIS A 127 -0.999 2.799 -9.725 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.640 1.846 -11.890 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.425 1.164 -8.934 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.509 0.337 -10.036 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.139 0.181 -8.909 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.162 -2.282 -12.351 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.319 -1.610 -10.392 1.00 0.00 H new ATOM 506 N THR A 128 -4.029 3.475 -9.363 1.00 0.00 N ATOM 507 CA THR A 128 -5.219 4.215 -8.962 1.00 0.00 C ATOM 508 C THR A 128 -5.851 4.927 -10.152 1.00 0.00 C ATOM 509 O THR A 128 -5.152 5.473 -11.005 1.00 0.00 O ATOM 510 CB THR A 128 -4.892 5.254 -7.872 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.987 6.236 -8.387 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.281 4.583 -6.651 1.00 0.00 C ATOM 0 H THR A 128 -3.285 3.463 -8.666 1.00 0.00 H new ATOM 0 HA THR A 128 -5.924 3.487 -8.561 1.00 0.00 H new ATOM 0 HB THR A 128 -5.821 5.739 -7.573 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.190 5.791 -8.744 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.059 5.336 -5.895 1.00 0.00 H new ATOM 0 HG22 THR A 128 -4.985 3.857 -6.244 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.361 4.074 -6.938 1.00 0.00 H new