USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 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 30 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.351) USER MOD Set 1.2: A 31 THR OG1 : rot -120:sc= -0.0318 USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -2.75! C(o=-4!,f=-2!) USER MOD Set 2.2: A 23 TYR OH : rot 115:sc= 0.779 USER MOD Single : A 6 THR OG1 : rot 11:sc= 0.923 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.427 USER MOD Single : A 13 THR OG1 : rot -89:sc= -0.15 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -5.33! C(o=-5.3!,f=-9.5!) USER MOD Single : A 20 SER OG : rot -167:sc= 0.0248 USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0154 (180deg=-0.569) USER MOD Single : A 26 SER OG : rot -170:sc= -0.956 USER MOD Single : A 34 THR OG1 : rot -155:sc= 0.0595 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.622 -1.876 -1.767 1.00 0.00 N ATOM 112 CA ASP A 5 -5.205 -3.191 -2.249 1.00 0.00 C ATOM 113 C ASP A 5 -6.110 -3.660 -3.386 1.00 0.00 C ATOM 114 O ASP A 5 -7.193 -3.115 -3.594 1.00 0.00 O ATOM 115 CB ASP A 5 -5.254 -4.202 -1.102 1.00 0.00 C ATOM 116 CG ASP A 5 -6.557 -4.046 -0.325 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.606 -4.128 -0.944 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.490 -3.847 0.877 1.00 0.00 O ATOM 0 HA ASP A 5 -4.185 -3.115 -2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.175 -5.215 -1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.404 -4.051 -0.437 1.00 0.00 H new ATOM 123 N THR A 6 -5.656 -4.676 -4.119 1.00 0.00 N ATOM 124 CA THR A 6 -6.434 -5.209 -5.234 1.00 0.00 C ATOM 125 C THR A 6 -6.330 -6.732 -5.292 1.00 0.00 C ATOM 126 O THR A 6 -6.801 -7.359 -6.241 1.00 0.00 O ATOM 127 CB THR A 6 -5.934 -4.614 -6.554 1.00 0.00 C ATOM 128 OG1 THR A 6 -6.423 -5.391 -7.639 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.406 -4.615 -6.571 1.00 0.00 C ATOM 0 H THR A 6 -4.762 -5.142 -3.962 1.00 0.00 H new ATOM 0 HA THR A 6 -7.478 -4.935 -5.081 1.00 0.00 H new ATOM 0 HB THR A 6 -6.295 -3.590 -6.649 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.107 -6.013 -7.314 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.052 -4.191 -7.511 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.032 -4.017 -5.740 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.042 -5.638 -6.474 1.00 0.00 H new ATOM 137 N ILE A 7 -5.715 -7.324 -4.272 1.00 0.00 N ATOM 138 CA ILE A 7 -5.562 -8.776 -4.222 1.00 0.00 C ATOM 139 C ILE A 7 -5.844 -9.292 -2.815 1.00 0.00 C ATOM 140 O ILE A 7 -5.619 -8.591 -1.829 1.00 0.00 O ATOM 141 CB ILE A 7 -4.142 -9.173 -4.638 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.128 -8.382 -3.814 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.933 -8.861 -6.119 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.510 -9.280 -2.737 1.00 0.00 C ATOM 0 H ILE A 7 -5.317 -6.827 -3.475 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.277 -9.221 -4.914 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.005 -10.241 -4.466 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.346 -7.990 -4.464 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.615 -7.525 -3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.922 -9.145 -6.411 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.654 -9.422 -6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.074 -7.794 -6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.788 -8.706 -2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.295 -9.651 -2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.006 -10.123 -3.211 1.00 0.00 H new ATOM 156 N PRO A 8 -6.329 -10.499 -2.708 1.00 0.00 N ATOM 157 CA PRO A 8 -6.648 -11.124 -1.393 1.00 0.00 C ATOM 158 C PRO A 8 -5.466 -11.063 -0.431 1.00 0.00 C ATOM 159 O PRO A 8 -4.311 -11.193 -0.837 1.00 0.00 O ATOM 160 CB PRO A 8 -7.004 -12.579 -1.732 1.00 0.00 C ATOM 161 CG PRO A 8 -6.644 -12.780 -3.170 1.00 0.00 C ATOM 162 CD PRO A 8 -6.628 -11.401 -3.823 1.00 0.00 C ATOM 0 HA PRO A 8 -7.459 -10.601 -0.887 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.455 -13.272 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.065 -12.767 -1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.670 -13.261 -3.260 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.367 -13.431 -3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.872 -11.336 -4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.586 -11.164 -4.285 1.00 0.00 H new ATOM 170 N LYS A 9 -5.769 -10.864 0.846 1.00 0.00 N ATOM 171 CA LYS A 9 -4.736 -10.786 1.869 1.00 0.00 C ATOM 172 C LYS A 9 -4.055 -12.141 2.045 1.00 0.00 C ATOM 173 O LYS A 9 -2.899 -12.218 2.459 1.00 0.00 O ATOM 174 CB LYS A 9 -5.367 -10.337 3.190 1.00 0.00 C ATOM 175 CG LYS A 9 -4.306 -10.298 4.293 1.00 0.00 C ATOM 176 CD LYS A 9 -4.080 -11.712 4.850 1.00 0.00 C ATOM 177 CE LYS A 9 -4.311 -11.739 6.366 1.00 0.00 C ATOM 178 NZ LYS A 9 -3.390 -12.738 6.979 1.00 0.00 N ATOM 0 H LYS A 9 -6.721 -10.754 1.197 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.981 -10.062 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.816 -9.351 3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.169 -11.020 3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.372 -9.900 3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.624 -9.629 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.756 -12.413 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.065 -12.039 4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.133 -10.752 6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.347 -11.998 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.540 -12.763 8.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.581 -13.678 6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.405 -12.471 6.779 1.00 0.00 H new ATOM 192 N SER A 10 -4.781 -13.206 1.719 1.00 0.00 N ATOM 193 CA SER A 10 -4.245 -14.559 1.839 1.00 0.00 C ATOM 194 C SER A 10 -2.867 -14.662 1.192 1.00 0.00 C ATOM 195 O SER A 10 -1.959 -15.286 1.741 1.00 0.00 O ATOM 196 CB SER A 10 -5.195 -15.553 1.170 1.00 0.00 C ATOM 197 OG SER A 10 -5.398 -15.171 -0.184 1.00 0.00 O ATOM 0 H SER A 10 -5.739 -13.160 1.371 1.00 0.00 H new ATOM 0 HA SER A 10 -4.149 -14.794 2.899 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.779 -16.559 1.217 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.147 -15.576 1.700 1.00 0.00 H new ATOM 0 HG SER A 10 -6.005 -15.807 -0.616 1.00 0.00 H new ATOM 203 N ARG A 11 -2.719 -14.052 0.021 1.00 0.00 N ATOM 204 CA ARG A 11 -1.454 -14.083 -0.695 1.00 0.00 C ATOM 205 C ARG A 11 -0.459 -13.117 -0.065 1.00 0.00 C ATOM 206 O ARG A 11 0.651 -12.942 -0.567 1.00 0.00 O ATOM 207 CB ARG A 11 -1.687 -13.700 -2.157 1.00 0.00 C ATOM 208 CG ARG A 11 -1.479 -14.924 -3.048 1.00 0.00 C ATOM 209 CD ARG A 11 -2.591 -15.943 -2.791 1.00 0.00 C ATOM 210 NE ARG A 11 -2.017 -17.265 -2.564 1.00 0.00 N ATOM 211 CZ ARG A 11 -1.141 -17.789 -3.417 1.00 0.00 C ATOM 212 NH1 ARG A 11 -0.784 -17.119 -4.479 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.637 -18.972 -3.193 1.00 0.00 N ATOM 0 H ARG A 11 -3.459 -13.532 -0.450 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.043 -15.091 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.698 -13.312 -2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.001 -12.905 -2.449 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.480 -14.627 -4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.507 -15.373 -2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.180 -15.640 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.270 -15.974 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.292 -17.796 -1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.177 -16.194 -4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.112 -17.520 -5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.915 -19.496 -2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.035 -19.373 -3.848 1.00 0.00 H new ATOM 227 N CYS A 12 -0.863 -12.486 1.031 1.00 0.00 N ATOM 228 CA CYS A 12 0.007 -11.536 1.708 1.00 0.00 C ATOM 229 C CYS A 12 0.650 -12.169 2.936 1.00 0.00 C ATOM 230 O CYS A 12 0.066 -12.175 4.021 1.00 0.00 O ATOM 231 CB CYS A 12 -0.786 -10.298 2.127 1.00 0.00 C ATOM 232 SG CYS A 12 0.355 -9.030 2.734 1.00 0.00 S ATOM 0 H CYS A 12 -1.777 -12.614 1.465 1.00 0.00 H new ATOM 0 HA CYS A 12 0.793 -11.243 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.357 -9.915 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.504 -10.559 2.904 1.00 0.00 H new ATOM 237 N THR A 13 1.858 -12.695 2.760 1.00 0.00 N ATOM 238 CA THR A 13 2.574 -13.321 3.864 1.00 0.00 C ATOM 239 C THR A 13 3.733 -12.438 4.312 1.00 0.00 C ATOM 240 O THR A 13 4.312 -11.708 3.508 1.00 0.00 O ATOM 241 CB THR A 13 3.109 -14.688 3.433 1.00 0.00 C ATOM 242 OG1 THR A 13 4.366 -14.522 2.794 1.00 0.00 O ATOM 243 CG2 THR A 13 2.125 -15.342 2.463 1.00 0.00 C ATOM 0 H THR A 13 2.358 -12.700 1.871 1.00 0.00 H new ATOM 0 HA THR A 13 1.883 -13.450 4.697 1.00 0.00 H new ATOM 0 HB THR A 13 3.227 -15.324 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.229 -14.379 1.834 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.508 -16.316 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.160 -15.470 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.004 -14.708 1.585 1.00 0.00 H new ATOM 251 N ALA A 14 4.067 -12.506 5.597 1.00 0.00 N ATOM 252 CA ALA A 14 5.161 -11.704 6.132 1.00 0.00 C ATOM 253 C ALA A 14 6.420 -11.909 5.299 1.00 0.00 C ATOM 254 O ALA A 14 7.446 -11.271 5.532 1.00 0.00 O ATOM 255 CB ALA A 14 5.438 -12.089 7.587 1.00 0.00 C ATOM 0 H ALA A 14 3.601 -13.102 6.281 1.00 0.00 H new ATOM 0 HA ALA A 14 4.872 -10.654 6.090 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.257 -11.483 7.974 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.544 -11.916 8.186 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.711 -13.143 7.639 1.00 0.00 H new ATOM 261 N PHE A 15 6.329 -12.805 4.321 1.00 0.00 N ATOM 262 CA PHE A 15 7.458 -13.092 3.449 1.00 0.00 C ATOM 263 C PHE A 15 7.347 -12.275 2.163 1.00 0.00 C ATOM 264 O PHE A 15 8.342 -11.760 1.654 1.00 0.00 O ATOM 265 CB PHE A 15 7.498 -14.600 3.138 1.00 0.00 C ATOM 266 CG PHE A 15 7.541 -14.837 1.646 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.591 -14.310 0.886 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.532 -15.581 1.025 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.634 -14.527 -0.495 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.574 -15.799 -0.357 1.00 0.00 C ATOM 271 CZ PHE A 15 7.625 -15.273 -1.118 1.00 0.00 C ATOM 0 H PHE A 15 5.487 -13.342 4.114 1.00 0.00 H new ATOM 0 HA PHE A 15 8.385 -12.814 3.950 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.372 -15.050 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.621 -15.087 3.564 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.369 -13.735 1.366 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.721 -15.987 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.445 -14.120 -1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.795 -16.373 -0.837 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.658 -15.442 -2.184 1.00 0.00 H new ATOM 281 N GLN A 16 6.126 -12.157 1.648 1.00 0.00 N ATOM 282 CA GLN A 16 5.895 -11.396 0.426 1.00 0.00 C ATOM 283 C GLN A 16 6.038 -9.901 0.698 1.00 0.00 C ATOM 284 O GLN A 16 6.483 -9.141 -0.163 1.00 0.00 O ATOM 285 CB GLN A 16 4.492 -11.688 -0.110 1.00 0.00 C ATOM 286 CG GLN A 16 4.472 -13.065 -0.773 1.00 0.00 C ATOM 287 CD GLN A 16 5.208 -13.013 -2.107 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.552 -12.705 -3.192 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 6.413 -13.257 -2.163 1.00 0.00 N flip ATOM 0 H GLN A 16 5.289 -12.575 2.054 1.00 0.00 H new ATOM 0 HA GLN A 16 6.636 -11.693 -0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.767 -11.654 0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.200 -10.923 -0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.941 -13.800 -0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.443 -13.388 -0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.925 -13.498 -1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.900 -13.219 -3.058 1.00 0.00 H new ATOM 298 N CYS A 17 5.657 -9.491 1.901 1.00 0.00 N ATOM 299 CA CYS A 17 5.743 -8.086 2.287 1.00 0.00 C ATOM 300 C CYS A 17 7.193 -7.692 2.552 1.00 0.00 C ATOM 301 O CYS A 17 7.483 -6.553 2.919 1.00 0.00 O ATOM 302 CB CYS A 17 4.899 -7.849 3.543 1.00 0.00 C ATOM 303 SG CYS A 17 5.421 -6.317 4.350 1.00 0.00 S ATOM 0 H CYS A 17 5.287 -10.107 2.624 1.00 0.00 H new ATOM 0 HA CYS A 17 5.362 -7.471 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.844 -7.790 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.008 -8.688 4.230 1.00 0.00 H new ATOM 308 N LYS A 18 8.104 -8.641 2.359 1.00 0.00 N ATOM 309 CA LYS A 18 9.521 -8.383 2.577 1.00 0.00 C ATOM 310 C LYS A 18 10.314 -8.632 1.298 1.00 0.00 C ATOM 311 O LYS A 18 11.257 -7.906 0.988 1.00 0.00 O ATOM 312 CB LYS A 18 10.050 -9.289 3.688 1.00 0.00 C ATOM 313 CG LYS A 18 9.526 -8.800 5.039 1.00 0.00 C ATOM 314 CD LYS A 18 10.204 -9.583 6.165 1.00 0.00 C ATOM 315 CE LYS A 18 11.594 -9.000 6.428 1.00 0.00 C ATOM 316 NZ LYS A 18 12.558 -10.110 6.676 1.00 0.00 N ATOM 0 H LYS A 18 7.887 -9.590 2.054 1.00 0.00 H new ATOM 0 HA LYS A 18 9.640 -7.340 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.734 -10.318 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.140 -9.286 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.724 -7.734 5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.445 -8.931 5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.600 -9.534 7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.285 -10.635 5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.919 -8.406 5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.563 -8.331 7.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.503 -9.715 6.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.250 -10.659 7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.594 -10.731 5.843 1.00 0.00 H new ATOM 330 N HIS A 19 9.923 -9.667 0.564 1.00 0.00 N ATOM 331 CA HIS A 19 10.603 -10.012 -0.678 1.00 0.00 C ATOM 332 C HIS A 19 10.048 -9.200 -1.843 1.00 0.00 C ATOM 333 O HIS A 19 10.628 -9.178 -2.929 1.00 0.00 O ATOM 334 CB HIS A 19 10.421 -11.502 -0.962 1.00 0.00 C ATOM 335 CG HIS A 19 11.038 -12.304 0.152 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.811 -12.010 1.488 1.00 0.00 N ATOM 337 CD2 HIS A 19 11.869 -13.395 0.144 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.493 -12.909 2.222 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.154 -13.777 1.451 1.00 0.00 N ATOM 0 H HIS A 19 9.143 -10.279 0.806 1.00 0.00 H new ATOM 0 HA HIS A 19 11.663 -9.782 -0.569 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.361 -11.739 -1.051 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.887 -11.762 -1.913 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.245 -13.884 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.504 -12.926 3.302 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.742 -14.553 1.755 1.00 0.00 H new ATOM 348 N SER A 20 8.920 -8.539 -1.614 1.00 0.00 N ATOM 349 CA SER A 20 8.296 -7.735 -2.656 1.00 0.00 C ATOM 350 C SER A 20 8.214 -6.272 -2.232 1.00 0.00 C ATOM 351 O SER A 20 8.118 -5.964 -1.044 1.00 0.00 O ATOM 352 CB SER A 20 6.894 -8.265 -2.944 1.00 0.00 C ATOM 353 OG SER A 20 6.960 -9.667 -3.166 1.00 0.00 O ATOM 0 H SER A 20 8.422 -8.543 -0.724 1.00 0.00 H new ATOM 0 HA SER A 20 8.905 -7.802 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.231 -8.048 -2.106 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.476 -7.766 -3.818 1.00 0.00 H new ATOM 0 HG SER A 20 6.112 -9.978 -3.546 1.00 0.00 H new ATOM 378 N LYS A 22 6.082 -4.132 -4.134 1.00 0.00 N ATOM 379 CA LYS A 22 4.744 -3.709 -4.522 1.00 0.00 C ATOM 380 C LYS A 22 3.718 -4.389 -3.622 1.00 0.00 C ATOM 381 O LYS A 22 2.643 -4.788 -4.069 1.00 0.00 O ATOM 382 CB LYS A 22 4.453 -4.037 -5.996 1.00 0.00 C ATOM 383 CG LYS A 22 5.674 -4.672 -6.676 1.00 0.00 C ATOM 384 CD LYS A 22 5.620 -6.189 -6.491 1.00 0.00 C ATOM 385 CE LYS A 22 6.989 -6.795 -6.801 1.00 0.00 C ATOM 386 NZ LYS A 22 7.554 -6.152 -8.020 1.00 0.00 N ATOM 0 HA LYS A 22 4.679 -2.627 -4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.604 -4.718 -6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.172 -3.126 -6.525 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.685 -4.423 -7.737 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.593 -4.274 -6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.328 -6.430 -5.469 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.864 -6.619 -7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.662 -6.650 -5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.896 -7.870 -6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.290 -6.764 -8.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.798 -6.010 -8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.969 -5.233 -7.767 1.00 0.00 H new ATOM 400 N TYR A 23 4.073 -4.521 -2.345 1.00 0.00 N ATOM 401 CA TYR A 23 3.194 -5.153 -1.364 1.00 0.00 C ATOM 402 C TYR A 23 2.945 -4.201 -0.196 1.00 0.00 C ATOM 403 O TYR A 23 1.806 -4.006 0.231 1.00 0.00 O ATOM 404 CB TYR A 23 3.838 -6.439 -0.837 1.00 0.00 C ATOM 405 CG TYR A 23 3.609 -7.567 -1.814 1.00 0.00 C ATOM 406 CD1 TYR A 23 4.126 -7.484 -3.109 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.887 -8.699 -1.419 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.921 -8.531 -4.015 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.681 -9.747 -2.324 1.00 0.00 C ATOM 410 CZ TYR A 23 3.199 -9.663 -3.622 1.00 0.00 C ATOM 411 OH TYR A 23 2.998 -10.694 -4.514 1.00 0.00 O ATOM 0 H TYR A 23 4.963 -4.199 -1.966 1.00 0.00 H new ATOM 0 HA TYR A 23 2.246 -5.392 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.907 -6.286 -0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.415 -6.696 0.134 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.685 -6.611 -3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.489 -8.764 -0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.320 -8.465 -5.017 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.123 -10.620 -2.021 1.00 0.00 H new ATOM 0 HH TYR A 23 3.465 -11.496 -4.198 1.00 0.00 H new ATOM 421 N ARG A 24 4.026 -3.619 0.318 1.00 0.00 N ATOM 422 CA ARG A 24 3.932 -2.690 1.445 1.00 0.00 C ATOM 423 C ARG A 24 3.213 -1.400 1.053 1.00 0.00 C ATOM 424 O ARG A 24 2.700 -0.687 1.916 1.00 0.00 O ATOM 425 CB ARG A 24 5.335 -2.334 1.946 1.00 0.00 C ATOM 426 CG ARG A 24 6.020 -3.578 2.504 1.00 0.00 C ATOM 427 CD ARG A 24 7.261 -3.161 3.299 1.00 0.00 C ATOM 428 NE ARG A 24 8.049 -2.194 2.539 1.00 0.00 N ATOM 429 CZ ARG A 24 8.719 -2.557 1.450 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.660 -3.791 1.031 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.431 -1.679 0.797 1.00 0.00 N ATOM 0 H ARG A 24 4.974 -3.772 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 24 3.360 -3.186 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.927 -1.918 1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.271 -1.567 2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.332 -4.129 3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.303 -4.247 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.961 -2.727 4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.868 -4.038 3.525 1.00 0.00 H new ATOM 0 HE ARG A 24 8.086 -1.223 2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.100 -4.476 1.539 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.174 -4.071 0.195 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.474 -0.713 1.122 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.945 -1.959 -0.039 1.00 0.00 H new ATOM 445 N LEU A 25 3.199 -1.085 -0.240 1.00 0.00 N ATOM 446 CA LEU A 25 2.559 0.148 -0.697 1.00 0.00 C ATOM 447 C LEU A 25 1.723 -0.080 -1.951 1.00 0.00 C ATOM 448 O LEU A 25 1.700 0.762 -2.849 1.00 0.00 O ATOM 449 CB LEU A 25 3.627 1.197 -0.997 1.00 0.00 C ATOM 450 CG LEU A 25 4.757 0.554 -1.804 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.286 1.551 -2.835 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.891 0.152 -0.859 1.00 0.00 C ATOM 0 H LEU A 25 3.615 -1.653 -0.978 1.00 0.00 H new ATOM 0 HA LEU A 25 1.897 0.492 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.192 2.026 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.018 1.610 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 25 4.377 -0.329 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.091 1.090 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.480 1.839 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.666 2.436 -2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.697 -0.306 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.268 1.037 -0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.517 -0.561 -0.125 1.00 0.00 H new ATOM 464 N SER A 26 1.040 -1.214 -2.013 1.00 0.00 N ATOM 465 CA SER A 26 0.214 -1.524 -3.164 1.00 0.00 C ATOM 466 C SER A 26 -0.811 -2.589 -2.814 1.00 0.00 C ATOM 467 O SER A 26 -2.012 -2.323 -2.755 1.00 0.00 O ATOM 468 CB SER A 26 1.090 -2.037 -4.294 1.00 0.00 C ATOM 469 OG SER A 26 2.327 -1.337 -4.291 1.00 0.00 O ATOM 0 H SER A 26 1.043 -1.928 -1.284 1.00 0.00 H new ATOM 0 HA SER A 26 -0.305 -0.616 -3.472 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.265 -3.106 -4.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.585 -1.900 -5.250 1.00 0.00 H new ATOM 0 HG SER A 26 2.826 -1.551 -5.107 1.00 0.00 H new ATOM 475 N PHE A 27 -0.320 -3.797 -2.587 1.00 0.00 N ATOM 476 CA PHE A 27 -1.189 -4.912 -2.245 1.00 0.00 C ATOM 477 C PHE A 27 -1.304 -5.049 -0.734 1.00 0.00 C ATOM 478 O PHE A 27 -2.405 -5.047 -0.183 1.00 0.00 O ATOM 479 CB PHE A 27 -0.638 -6.206 -2.845 1.00 0.00 C ATOM 480 CG PHE A 27 -0.144 -5.959 -4.254 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.781 -5.017 -5.076 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.955 -6.677 -4.742 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.317 -4.794 -6.378 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.418 -6.454 -6.044 1.00 0.00 C ATOM 485 CZ PHE A 27 0.782 -5.513 -6.862 1.00 0.00 C ATOM 0 H PHE A 27 0.672 -4.030 -2.633 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.180 -4.721 -2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.177 -6.584 -2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.414 -6.971 -2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.630 -4.463 -4.704 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.446 -7.404 -4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.807 -4.067 -7.009 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.266 -7.008 -6.418 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.139 -5.342 -7.867 1.00 0.00 H new ATOM 495 N CYS A 28 -0.161 -5.152 -0.067 1.00 0.00 N ATOM 496 CA CYS A 28 -0.149 -5.271 1.384 1.00 0.00 C ATOM 497 C CYS A 28 0.050 -3.900 2.014 1.00 0.00 C ATOM 498 O CYS A 28 0.921 -3.716 2.866 1.00 0.00 O ATOM 499 CB CYS A 28 0.973 -6.212 1.827 1.00 0.00 C ATOM 500 SG CYS A 28 0.698 -7.857 1.126 1.00 0.00 S ATOM 0 H CYS A 28 0.761 -5.156 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.104 -5.681 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.938 -5.823 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.004 -6.270 2.915 1.00 0.00 H new ATOM 505 N ARG A 29 -0.762 -2.937 1.585 1.00 0.00 N ATOM 506 CA ARG A 29 -0.662 -1.583 2.112 1.00 0.00 C ATOM 507 C ARG A 29 -1.356 -1.481 3.467 1.00 0.00 C ATOM 508 O ARG A 29 -1.695 -0.389 3.913 1.00 0.00 O ATOM 509 CB ARG A 29 -1.289 -0.565 1.146 1.00 0.00 C ATOM 510 CG ARG A 29 -2.200 -1.262 0.127 1.00 0.00 C ATOM 511 CD ARG A 29 -3.401 -1.886 0.842 1.00 0.00 C ATOM 512 NE ARG A 29 -3.687 -1.159 2.075 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.892 -0.659 2.338 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.872 -0.788 1.485 1.00 0.00 N ATOM 515 NH2 ARG A 29 -5.093 -0.029 3.462 1.00 0.00 N ATOM 0 H ARG A 29 -1.489 -3.069 0.881 1.00 0.00 H new ATOM 0 HA ARG A 29 0.397 -1.355 2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.864 0.170 1.710 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.502 -0.022 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.542 -0.544 -0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.642 -2.032 -0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.273 -1.866 0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.196 -2.933 1.067 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.939 -1.030 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.719 -1.277 0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.790 -0.399 1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.330 0.077 4.131 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.013 0.358 3.672 1.00 0.00 H new ATOM 529 N LYS A 30 -1.589 -2.620 4.108 1.00 0.00 N ATOM 530 CA LYS A 30 -2.271 -2.623 5.399 1.00 0.00 C ATOM 531 C LYS A 30 -1.806 -3.786 6.262 1.00 0.00 C ATOM 532 O LYS A 30 -1.498 -3.619 7.441 1.00 0.00 O ATOM 533 CB LYS A 30 -3.778 -2.748 5.175 1.00 0.00 C ATOM 534 CG LYS A 30 -4.061 -4.016 4.368 1.00 0.00 C ATOM 535 CD LYS A 30 -5.472 -3.953 3.779 1.00 0.00 C ATOM 536 CE LYS A 30 -6.032 -5.371 3.655 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.067 -6.219 2.900 1.00 0.00 N ATOM 0 H LYS A 30 -1.321 -3.542 3.763 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.036 -1.690 5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.298 -2.788 6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.153 -1.873 4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.328 -4.120 3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.963 -4.894 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.118 -3.349 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.449 -3.472 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.207 -5.793 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.994 -5.351 3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.548 -7.078 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.701 -5.687 2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.278 -6.485 3.523 1.00 0.00 H new ATOM 551 N THR A 31 -1.771 -4.965 5.664 1.00 0.00 N ATOM 552 CA THR A 31 -1.358 -6.162 6.376 1.00 0.00 C ATOM 553 C THR A 31 -0.076 -5.898 7.157 1.00 0.00 C ATOM 554 O THR A 31 -0.027 -6.091 8.373 1.00 0.00 O ATOM 555 CB THR A 31 -1.150 -7.304 5.380 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.372 -8.009 5.210 1.00 0.00 O ATOM 557 CG2 THR A 31 -0.081 -8.256 5.906 1.00 0.00 C ATOM 0 H THR A 31 -2.023 -5.119 4.688 1.00 0.00 H new ATOM 0 HA THR A 31 -2.138 -6.444 7.084 1.00 0.00 H new ATOM 0 HB THR A 31 -0.828 -6.896 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.249 -8.945 5.471 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.065 -9.068 5.194 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.856 -7.715 6.036 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.399 -8.666 6.865 1.00 0.00 H new ATOM 565 N CYS A 32 0.956 -5.447 6.455 1.00 0.00 N ATOM 566 CA CYS A 32 2.224 -5.152 7.101 1.00 0.00 C ATOM 567 C CYS A 32 2.097 -3.893 7.947 1.00 0.00 C ATOM 568 O CYS A 32 3.093 -3.266 8.306 1.00 0.00 O ATOM 569 CB CYS A 32 3.321 -4.963 6.051 1.00 0.00 C ATOM 570 SG CYS A 32 4.478 -6.353 6.135 1.00 0.00 S ATOM 0 H CYS A 32 0.939 -5.280 5.449 1.00 0.00 H new ATOM 0 HA CYS A 32 2.492 -5.990 7.745 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.881 -4.901 5.056 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.849 -4.025 6.225 1.00 0.00 H new ATOM 575 N GLY A 33 0.857 -3.529 8.258 1.00 0.00 N ATOM 576 CA GLY A 33 0.600 -2.340 9.062 1.00 0.00 C ATOM 577 C GLY A 33 1.388 -1.153 8.527 1.00 0.00 C ATOM 578 O GLY A 33 1.937 -0.363 9.294 1.00 0.00 O ATOM 0 H GLY A 33 0.021 -4.036 7.968 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.466 -2.111 9.052 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.876 -2.529 10.099 1.00 0.00 H new ATOM 582 N THR A 34 1.448 -1.038 7.206 1.00 0.00 N ATOM 583 CA THR A 34 2.186 0.056 6.582 1.00 0.00 C ATOM 584 C THR A 34 1.304 1.293 6.407 1.00 0.00 C ATOM 585 O THR A 34 1.757 2.419 6.612 1.00 0.00 O ATOM 586 CB THR A 34 2.727 -0.388 5.223 1.00 0.00 C ATOM 587 OG1 THR A 34 3.436 0.684 4.622 1.00 0.00 O ATOM 588 CG2 THR A 34 1.567 -0.802 4.322 1.00 0.00 C ATOM 0 H THR A 34 1.001 -1.680 6.552 1.00 0.00 H new ATOM 0 HA THR A 34 3.016 0.319 7.238 1.00 0.00 H new ATOM 0 HB THR A 34 3.399 -1.235 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.434 0.573 3.648 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.954 -1.118 3.353 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.025 -1.627 4.783 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.893 0.044 4.185 1.00 0.00 H new ATOM 596 N CYS A 35 0.047 1.081 6.025 1.00 0.00 N ATOM 597 CA CYS A 35 -0.874 2.196 5.827 1.00 0.00 C ATOM 598 C CYS A 35 -1.985 2.167 6.872 1.00 0.00 C ATOM 599 O CYS A 35 -1.952 1.362 7.801 1.00 0.00 O ATOM 600 CB CYS A 35 -1.487 2.126 4.428 1.00 0.00 C ATOM 601 SG CYS A 35 -1.785 3.802 3.815 1.00 0.00 S ATOM 0 H CYS A 35 -0.353 0.160 5.848 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.315 3.126 5.933 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.817 1.594 3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.422 1.566 4.457 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.304 3.743 2.625 1.00 0.00 H new