USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 385 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 23 GLN : amide:sc= 0.00631 K(o=0.0063,f=-1.3) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 41 THR OG1 : rot -119:sc= 0.543 USER MOD Set 2.2: A 43 SER OG : rot 180:sc= 0.496 USER MOD Set 3.1: A 15 THR OG1 : rot 113:sc= 1.84 USER MOD Set 3.2: A 17 SER OG : rot 83:sc= 1.28 USER MOD Set 3.3: A 21 GLN : amide:sc= -0.0493 X(o=3.1,f=3.1) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0351 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0204) USER MOD Single : A 32 HIS : no HD1:sc= -0.393 K(o=-0.39,f=-2.6) USER MOD Single : A 33 SER OG : rot -43:sc= 0.626 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0624) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0135 X(o=-0.014,f=0) USER MOD Single : A 54 THR OG1 : rot 97:sc= 0.931 USER MOD Single : A 58 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0875 USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 7 0.540 9.266 -2.597 1.00 0.00 N ATOM 93 CA ALA A 7 0.988 7.883 -2.613 1.00 0.00 C ATOM 94 C ALA A 7 1.860 7.606 -1.391 1.00 0.00 C ATOM 95 O ALA A 7 2.967 8.128 -1.276 1.00 0.00 O ATOM 96 CB ALA A 7 1.735 7.583 -3.909 1.00 0.00 C ATOM 0 HA ALA A 7 0.122 7.223 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.064 6.544 -3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.073 7.752 -4.758 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.602 8.238 -3.989 1.00 0.00 H new ATOM 102 N CYS A 8 1.323 6.799 -0.474 1.00 0.00 N ATOM 103 CA CYS A 8 1.888 6.517 0.833 1.00 0.00 C ATOM 104 C CYS A 8 2.105 5.021 0.989 1.00 0.00 C ATOM 105 O CYS A 8 1.988 4.250 0.039 1.00 0.00 O ATOM 106 CB CYS A 8 0.910 7.024 1.895 1.00 0.00 C ATOM 107 SG CYS A 8 -0.627 6.064 1.984 1.00 0.00 S ATOM 0 H CYS A 8 0.445 6.306 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 8 2.851 7.016 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.400 7.001 2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.666 8.066 1.685 1.00 0.00 H new ATOM 112 N CYS A 9 2.396 4.634 2.227 1.00 0.00 N ATOM 113 CA CYS A 9 2.462 3.260 2.688 1.00 0.00 C ATOM 114 C CYS A 9 2.474 3.308 4.217 1.00 0.00 C ATOM 115 O CYS A 9 2.450 4.390 4.796 1.00 0.00 O ATOM 116 CB CYS A 9 3.713 2.581 2.115 1.00 0.00 C ATOM 117 SG CYS A 9 3.680 0.776 2.036 1.00 0.00 S ATOM 0 H CYS A 9 2.601 5.305 2.967 1.00 0.00 H new ATOM 0 HA CYS A 9 1.609 2.672 2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.879 2.964 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.571 2.881 2.716 1.00 0.00 H new ATOM 122 N ASP A 10 2.516 2.153 4.881 1.00 0.00 N ATOM 123 CA ASP A 10 2.730 2.068 6.318 1.00 0.00 C ATOM 124 C ASP A 10 3.796 1.001 6.543 1.00 0.00 C ATOM 125 O ASP A 10 4.954 1.329 6.795 1.00 0.00 O ATOM 126 CB ASP A 10 1.397 1.770 7.023 1.00 0.00 C ATOM 127 CG ASP A 10 1.551 1.438 8.506 1.00 0.00 C ATOM 128 OD1 ASP A 10 2.535 1.829 9.128 1.00 0.00 O ATOM 129 OD2 ASP A 10 0.543 0.693 9.041 1.00 0.00 O ATOM 0 H ASP A 10 2.401 1.246 4.430 1.00 0.00 H new ATOM 0 HA ASP A 10 3.084 3.006 6.746 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.739 2.633 6.919 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.909 0.935 6.521 1.00 0.00 H new ATOM 135 N PHE A 11 3.411 -0.269 6.400 1.00 0.00 N ATOM 136 CA PHE A 11 4.332 -1.387 6.401 1.00 0.00 C ATOM 137 C PHE A 11 4.756 -1.619 4.953 1.00 0.00 C ATOM 138 O PHE A 11 3.904 -1.956 4.128 1.00 0.00 O ATOM 139 CB PHE A 11 3.624 -2.626 6.958 1.00 0.00 C ATOM 140 CG PHE A 11 2.759 -2.401 8.183 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.321 -1.894 9.368 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.386 -2.707 8.135 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.516 -1.721 10.508 1.00 0.00 C ATOM 144 CE2 PHE A 11 0.583 -2.536 9.274 1.00 0.00 C ATOM 145 CZ PHE A 11 1.149 -2.047 10.464 1.00 0.00 C ATOM 0 H PHE A 11 2.436 -0.544 6.279 1.00 0.00 H new ATOM 0 HA PHE A 11 5.204 -1.186 7.024 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.001 -3.049 6.170 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.379 -3.373 7.203 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.370 -1.638 9.403 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.948 -3.075 7.219 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.949 -1.337 11.420 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.468 -2.780 9.236 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.535 -1.922 11.343 1.00 0.00 H new ATOM 155 N CYS A 12 6.047 -1.431 4.645 1.00 0.00 N ATOM 156 CA CYS A 12 6.585 -1.588 3.302 1.00 0.00 C ATOM 157 C CYS A 12 7.672 -2.666 3.234 1.00 0.00 C ATOM 158 O CYS A 12 8.849 -2.345 3.073 1.00 0.00 O ATOM 159 CB CYS A 12 7.061 -0.236 2.765 1.00 0.00 C ATOM 160 SG CYS A 12 8.409 0.634 3.599 1.00 0.00 S ATOM 0 H CYS A 12 6.749 -1.163 5.335 1.00 0.00 H new ATOM 0 HA CYS A 12 5.784 -1.942 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.362 -0.385 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.200 0.432 2.754 1.00 0.00 H new ATOM 165 N PRO A 13 7.308 -3.956 3.329 1.00 0.00 N ATOM 166 CA PRO A 13 8.257 -5.050 3.201 1.00 0.00 C ATOM 167 C PRO A 13 8.649 -5.260 1.735 1.00 0.00 C ATOM 168 O PRO A 13 7.953 -4.805 0.825 1.00 0.00 O ATOM 169 CB PRO A 13 7.533 -6.270 3.773 1.00 0.00 C ATOM 170 CG PRO A 13 6.072 -5.988 3.428 1.00 0.00 C ATOM 171 CD PRO A 13 5.968 -4.469 3.576 1.00 0.00 C ATOM 0 HA PRO A 13 9.189 -4.855 3.731 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.884 -7.198 3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.684 -6.363 4.848 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.827 -6.312 2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.391 -6.506 4.103 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.253 -4.055 2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.622 -4.196 4.573 1.00 0.00 H new ATOM 179 N CYS A 14 9.778 -5.951 1.520 1.00 0.00 N ATOM 180 CA CYS A 14 10.321 -6.239 0.204 1.00 0.00 C ATOM 181 C CYS A 14 10.859 -7.666 0.143 1.00 0.00 C ATOM 182 O CYS A 14 11.204 -8.250 1.170 1.00 0.00 O ATOM 183 CB CYS A 14 11.459 -5.260 -0.120 1.00 0.00 C ATOM 184 SG CYS A 14 11.190 -3.496 0.216 1.00 0.00 S ATOM 0 H CYS A 14 10.344 -6.329 2.279 1.00 0.00 H new ATOM 0 HA CYS A 14 9.519 -6.128 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.340 -5.576 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.699 -5.365 -1.178 1.00 0.00 H new ATOM 189 N THR A 15 10.970 -8.204 -1.076 1.00 0.00 N ATOM 190 CA THR A 15 11.659 -9.451 -1.350 1.00 0.00 C ATOM 191 C THR A 15 13.166 -9.186 -1.351 1.00 0.00 C ATOM 192 O THR A 15 13.599 -8.057 -1.586 1.00 0.00 O ATOM 193 CB THR A 15 11.193 -10.009 -2.704 1.00 0.00 C ATOM 194 OG1 THR A 15 11.504 -9.105 -3.744 1.00 0.00 O ATOM 195 CG2 THR A 15 9.686 -10.291 -2.718 1.00 0.00 C ATOM 0 H THR A 15 10.573 -7.770 -1.909 1.00 0.00 H new ATOM 0 HA THR A 15 11.430 -10.192 -0.584 1.00 0.00 H new ATOM 0 HB THR A 15 11.721 -10.950 -2.860 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.188 -9.498 -4.325 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.398 -10.684 -3.693 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.446 -11.023 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.141 -9.367 -2.524 1.00 0.00 H new ATOM 203 N ARG A 16 13.960 -10.235 -1.114 1.00 0.00 N ATOM 204 CA ARG A 16 15.418 -10.166 -1.118 1.00 0.00 C ATOM 205 C ARG A 16 15.961 -10.847 -2.377 1.00 0.00 C ATOM 206 O ARG A 16 17.009 -11.490 -2.348 1.00 0.00 O ATOM 207 CB ARG A 16 15.965 -10.812 0.159 1.00 0.00 C ATOM 208 CG ARG A 16 15.502 -10.062 1.416 1.00 0.00 C ATOM 209 CD ARG A 16 16.053 -10.716 2.689 1.00 0.00 C ATOM 210 NE ARG A 16 17.520 -10.655 2.764 1.00 0.00 N ATOM 211 CZ ARG A 16 18.240 -9.595 3.171 1.00 0.00 C ATOM 212 NH1 ARG A 16 17.646 -8.436 3.490 1.00 0.00 N ATOM 213 NH2 ARG A 16 19.573 -9.700 3.258 1.00 0.00 N ATOM 0 H ARG A 16 13.599 -11.167 -0.912 1.00 0.00 H new ATOM 0 HA ARG A 16 15.745 -9.126 -1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.636 -11.850 0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.054 -10.825 0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.832 -9.024 1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.413 -10.048 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.627 -10.221 3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.734 -11.757 2.726 1.00 0.00 H new ATOM 0 HE ARG A 16 18.036 -11.489 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.632 -8.348 3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.208 -7.642 3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.032 -10.578 3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.128 -8.902 3.566 1.00 0.00 H new ATOM 227 N SER A 17 15.236 -10.687 -3.488 1.00 0.00 N ATOM 228 CA SER A 17 15.594 -11.154 -4.810 1.00 0.00 C ATOM 229 C SER A 17 16.466 -10.120 -5.520 1.00 0.00 C ATOM 230 O SER A 17 16.770 -9.060 -4.974 1.00 0.00 O ATOM 231 CB SER A 17 14.294 -11.414 -5.579 1.00 0.00 C ATOM 232 OG SER A 17 13.367 -10.371 -5.357 1.00 0.00 O ATOM 0 H SER A 17 14.339 -10.202 -3.478 1.00 0.00 H new ATOM 0 HA SER A 17 16.176 -12.074 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.506 -11.498 -6.645 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.863 -12.364 -5.264 1.00 0.00 H new ATOM 0 HG SER A 17 13.566 -9.623 -5.958 1.00 0.00 H new ATOM 238 N ILE A 18 16.864 -10.458 -6.750 1.00 0.00 N ATOM 239 CA ILE A 18 17.695 -9.639 -7.619 1.00 0.00 C ATOM 240 C ILE A 18 16.962 -9.481 -8.962 1.00 0.00 C ATOM 241 O ILE A 18 16.914 -10.433 -9.738 1.00 0.00 O ATOM 242 CB ILE A 18 19.103 -10.269 -7.704 1.00 0.00 C ATOM 243 CG1 ILE A 18 20.174 -9.322 -8.277 1.00 0.00 C ATOM 244 CG2 ILE A 18 19.170 -11.666 -8.343 1.00 0.00 C ATOM 245 CD1 ILE A 18 20.008 -8.937 -9.751 1.00 0.00 C ATOM 0 H ILE A 18 16.603 -11.346 -7.179 1.00 0.00 H new ATOM 0 HA ILE A 18 17.853 -8.631 -7.235 1.00 0.00 H new ATOM 0 HB ILE A 18 19.350 -10.432 -6.655 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.180 -8.409 -7.682 1.00 0.00 H new ATOM 0 HG13 ILE A 18 21.150 -9.791 -8.152 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.203 -12.013 -8.352 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.559 -12.360 -7.766 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.795 -11.617 -9.365 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.817 -8.269 -10.046 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.037 -9.836 -10.367 1.00 0.00 H new ATOM 0 HD13 ILE A 18 19.052 -8.433 -9.890 1.00 0.00 H new ATOM 257 N PRO A 19 16.358 -8.315 -9.257 1.00 0.00 N ATOM 258 CA PRO A 19 16.238 -7.139 -8.401 1.00 0.00 C ATOM 259 C PRO A 19 15.213 -7.394 -7.286 1.00 0.00 C ATOM 260 O PRO A 19 14.356 -8.263 -7.434 1.00 0.00 O ATOM 261 CB PRO A 19 15.748 -6.029 -9.334 1.00 0.00 C ATOM 262 CG PRO A 19 14.902 -6.780 -10.360 1.00 0.00 C ATOM 263 CD PRO A 19 15.655 -8.102 -10.512 1.00 0.00 C ATOM 0 HA PRO A 19 17.178 -6.883 -7.913 1.00 0.00 H new ATOM 0 HB2 PRO A 19 15.162 -5.283 -8.798 1.00 0.00 H new ATOM 0 HB3 PRO A 19 16.579 -5.503 -9.805 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.881 -6.933 -10.009 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.837 -6.240 -11.305 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.966 -8.921 -10.716 1.00 0.00 H new ATOM 0 HD3 PRO A 19 16.354 -8.058 -11.347 1.00 0.00 H new ATOM 271 N PRO A 20 15.264 -6.638 -6.179 1.00 0.00 N ATOM 272 CA PRO A 20 14.272 -6.709 -5.118 1.00 0.00 C ATOM 273 C PRO A 20 12.988 -5.999 -5.557 1.00 0.00 C ATOM 274 O PRO A 20 13.043 -4.961 -6.216 1.00 0.00 O ATOM 275 CB PRO A 20 14.920 -5.996 -3.931 1.00 0.00 C ATOM 276 CG PRO A 20 15.787 -4.932 -4.607 1.00 0.00 C ATOM 277 CD PRO A 20 16.289 -5.657 -5.857 1.00 0.00 C ATOM 0 HA PRO A 20 13.992 -7.732 -4.867 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.175 -5.551 -3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.516 -6.679 -3.325 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.212 -4.041 -4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.609 -4.612 -3.967 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.437 -4.960 -6.682 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.249 -6.139 -5.671 1.00 0.00 H new ATOM 285 N GLN A 21 11.834 -6.558 -5.178 1.00 0.00 N ATOM 286 CA GLN A 21 10.529 -5.949 -5.350 1.00 0.00 C ATOM 287 C GLN A 21 9.988 -5.598 -3.969 1.00 0.00 C ATOM 288 O GLN A 21 9.900 -6.465 -3.103 1.00 0.00 O ATOM 289 CB GLN A 21 9.585 -6.937 -6.038 1.00 0.00 C ATOM 290 CG GLN A 21 9.875 -7.081 -7.539 1.00 0.00 C ATOM 291 CD GLN A 21 10.338 -8.490 -7.889 1.00 0.00 C ATOM 292 OE1 GLN A 21 9.589 -9.271 -8.470 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.579 -8.819 -7.535 1.00 0.00 N ATOM 0 H GLN A 21 11.791 -7.474 -4.731 1.00 0.00 H new ATOM 0 HA GLN A 21 10.606 -5.053 -5.966 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.673 -7.912 -5.559 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.555 -6.606 -5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.977 -6.841 -8.108 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.640 -6.363 -7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.169 -8.140 -7.054 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.940 -9.750 -7.745 1.00 0.00 H new ATOM 302 N CYS A 22 9.588 -4.338 -3.786 1.00 0.00 N ATOM 303 CA CYS A 22 8.967 -3.836 -2.572 1.00 0.00 C ATOM 304 C CYS A 22 7.476 -3.652 -2.808 1.00 0.00 C ATOM 305 O CYS A 22 7.031 -3.417 -3.931 1.00 0.00 O ATOM 306 CB CYS A 22 9.592 -2.505 -2.154 1.00 0.00 C ATOM 307 SG CYS A 22 11.317 -2.584 -1.617 1.00 0.00 S ATOM 0 H CYS A 22 9.693 -3.622 -4.504 1.00 0.00 H new ATOM 0 HA CYS A 22 9.128 -4.558 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.523 -1.813 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.997 -2.084 -1.344 1.00 0.00 H new ATOM 312 N GLN A 23 6.704 -3.783 -1.730 1.00 0.00 N ATOM 313 CA GLN A 23 5.266 -3.658 -1.747 1.00 0.00 C ATOM 314 C GLN A 23 4.794 -2.946 -0.488 1.00 0.00 C ATOM 315 O GLN A 23 5.604 -2.592 0.366 1.00 0.00 O ATOM 316 CB GLN A 23 4.655 -5.060 -1.863 1.00 0.00 C ATOM 317 CG GLN A 23 5.098 -5.994 -0.727 1.00 0.00 C ATOM 318 CD GLN A 23 4.300 -7.296 -0.713 1.00 0.00 C ATOM 319 OE1 GLN A 23 3.775 -7.692 0.325 1.00 0.00 O ATOM 320 NE2 GLN A 23 4.210 -7.972 -1.860 1.00 0.00 N ATOM 0 H GLN A 23 7.080 -3.984 -0.803 1.00 0.00 H new ATOM 0 HA GLN A 23 4.944 -3.062 -2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.568 -4.980 -1.859 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.939 -5.498 -2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.159 -6.220 -0.836 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.977 -5.485 0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.660 -7.611 -2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.692 -8.850 -1.895 1.00 0.00 H new ATOM 329 N CYS A 24 3.474 -2.774 -0.377 1.00 0.00 N ATOM 330 CA CYS A 24 2.798 -2.371 0.841 1.00 0.00 C ATOM 331 C CYS A 24 1.985 -3.560 1.344 1.00 0.00 C ATOM 332 O CYS A 24 1.398 -4.284 0.541 1.00 0.00 O ATOM 333 CB CYS A 24 1.899 -1.160 0.557 1.00 0.00 C ATOM 334 SG CYS A 24 2.822 0.361 0.219 1.00 0.00 S ATOM 0 H CYS A 24 2.835 -2.918 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 24 3.516 -2.076 1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.259 -1.385 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.244 -0.995 1.412 1.00 0.00 H new ATOM 339 N THR A 25 1.947 -3.751 2.668 1.00 0.00 N ATOM 340 CA THR A 25 1.003 -4.657 3.315 1.00 0.00 C ATOM 341 C THR A 25 0.096 -3.858 4.249 1.00 0.00 C ATOM 342 O THR A 25 -0.304 -4.354 5.301 1.00 0.00 O ATOM 343 CB THR A 25 1.743 -5.776 4.062 1.00 0.00 C ATOM 344 OG1 THR A 25 2.636 -5.243 5.016 1.00 0.00 O ATOM 345 CG2 THR A 25 2.507 -6.680 3.099 1.00 0.00 C ATOM 0 H THR A 25 2.574 -3.278 3.319 1.00 0.00 H new ATOM 0 HA THR A 25 0.384 -5.137 2.557 1.00 0.00 H new ATOM 0 HB THR A 25 0.988 -6.372 4.574 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.094 -5.975 5.480 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.019 -7.461 3.662 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.809 -7.137 2.397 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.240 -6.089 2.549 1.00 0.00 H new ATOM 353 N ASP A 26 -0.229 -2.618 3.865 1.00 0.00 N ATOM 354 CA ASP A 26 -1.080 -1.757 4.658 1.00 0.00 C ATOM 355 C ASP A 26 -2.544 -2.098 4.419 1.00 0.00 C ATOM 356 O ASP A 26 -2.932 -2.549 3.342 1.00 0.00 O ATOM 357 CB ASP A 26 -0.803 -0.284 4.362 1.00 0.00 C ATOM 358 CG ASP A 26 -1.633 0.648 5.246 1.00 0.00 C ATOM 359 OD1 ASP A 26 -2.247 1.579 4.730 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.644 0.361 6.580 1.00 0.00 O ATOM 0 H ASP A 26 0.096 -2.194 2.996 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.855 -1.927 5.711 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.257 -0.078 4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.021 -0.078 3.314 1.00 0.00 H new ATOM 366 N VAL A 27 -3.333 -1.871 5.467 1.00 0.00 N ATOM 367 CA VAL A 27 -4.756 -2.141 5.537 1.00 0.00 C ATOM 368 C VAL A 27 -5.372 -1.002 6.346 1.00 0.00 C ATOM 369 O VAL A 27 -4.933 -0.747 7.466 1.00 0.00 O ATOM 370 CB VAL A 27 -4.990 -3.517 6.187 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.494 -3.813 6.266 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.266 -4.635 5.418 1.00 0.00 C ATOM 0 H VAL A 27 -2.971 -1.472 6.333 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.220 -2.183 4.552 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.576 -3.487 7.195 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.649 -4.788 6.727 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.985 -3.046 6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.918 -3.815 5.262 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.453 -5.592 5.905 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.636 -4.671 4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.194 -4.436 5.410 1.00 0.00 H new ATOM 382 N ARG A 28 -6.332 -0.282 5.756 1.00 0.00 N ATOM 383 CA ARG A 28 -6.816 1.000 6.262 1.00 0.00 C ATOM 384 C ARG A 28 -8.166 1.288 5.589 1.00 0.00 C ATOM 385 O ARG A 28 -8.881 0.350 5.234 1.00 0.00 O ATOM 386 CB ARG A 28 -5.716 2.066 6.037 1.00 0.00 C ATOM 387 CG ARG A 28 -5.137 2.547 7.378 1.00 0.00 C ATOM 388 CD ARG A 28 -3.952 3.506 7.222 1.00 0.00 C ATOM 389 NE ARG A 28 -4.315 4.727 6.493 1.00 0.00 N ATOM 390 CZ ARG A 28 -4.225 4.937 5.169 1.00 0.00 C ATOM 391 NH1 ARG A 28 -3.743 4.008 4.329 1.00 0.00 N ATOM 392 NH2 ARG A 28 -4.635 6.110 4.677 1.00 0.00 N ATOM 0 H ARG A 28 -6.800 -0.581 4.900 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.004 1.002 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.920 1.648 5.421 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.131 2.913 5.490 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.923 3.043 7.947 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.820 1.681 7.959 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.572 3.774 8.208 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.144 2.998 6.696 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.675 5.500 7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.430 3.107 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.690 4.203 3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.007 6.824 5.304 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.576 6.291 3.675 1.00 0.00 H new ATOM 406 N GLU A 29 -8.520 2.565 5.389 1.00 0.00 N ATOM 407 CA GLU A 29 -9.568 2.963 4.462 1.00 0.00 C ATOM 408 C GLU A 29 -9.084 2.688 3.026 1.00 0.00 C ATOM 409 O GLU A 29 -8.399 1.695 2.788 1.00 0.00 O ATOM 410 CB GLU A 29 -9.937 4.436 4.713 1.00 0.00 C ATOM 411 CG GLU A 29 -11.395 4.706 4.324 1.00 0.00 C ATOM 412 CD GLU A 29 -11.700 6.199 4.286 1.00 0.00 C ATOM 413 OE1 GLU A 29 -11.846 6.756 3.200 1.00 0.00 O ATOM 414 OE2 GLU A 29 -11.788 6.821 5.497 1.00 0.00 O ATOM 0 H GLU A 29 -8.080 3.348 5.872 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.479 2.384 4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.785 4.679 5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.276 5.084 4.137 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.598 4.268 3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.059 4.217 5.037 1.00 0.00 H new ATOM 422 N LYS A 30 -9.413 3.545 2.052 1.00 0.00 N ATOM 423 CA LYS A 30 -9.079 3.277 0.666 1.00 0.00 C ATOM 424 C LYS A 30 -7.568 3.321 0.426 1.00 0.00 C ATOM 425 O LYS A 30 -6.807 3.920 1.185 1.00 0.00 O ATOM 426 CB LYS A 30 -9.805 4.237 -0.275 1.00 0.00 C ATOM 427 CG LYS A 30 -11.325 4.234 -0.055 1.00 0.00 C ATOM 428 CD LYS A 30 -12.093 4.962 -1.171 1.00 0.00 C ATOM 429 CE LYS A 30 -11.883 4.383 -2.578 1.00 0.00 C ATOM 430 NZ LYS A 30 -12.159 2.936 -2.638 1.00 0.00 N ATOM 0 H LYS A 30 -9.908 4.423 2.206 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.418 2.265 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.421 5.246 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.589 3.962 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.676 3.204 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.550 4.706 0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.157 4.936 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.793 6.010 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.532 4.903 -3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.856 4.568 -2.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.053 2.603 -3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.489 2.429 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.130 2.754 -2.314 1.00 0.00 H new ATOM 444 N CYS A 31 -7.160 2.663 -0.659 1.00 0.00 N ATOM 445 CA CYS A 31 -5.785 2.536 -1.101 1.00 0.00 C ATOM 446 C CYS A 31 -5.267 3.836 -1.709 1.00 0.00 C ATOM 447 O CYS A 31 -6.044 4.703 -2.107 1.00 0.00 O ATOM 448 CB CYS A 31 -5.677 1.382 -2.098 1.00 0.00 C ATOM 449 SG CYS A 31 -6.852 1.386 -3.480 1.00 0.00 S ATOM 0 H CYS A 31 -7.815 2.184 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.160 2.321 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.668 1.381 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.799 0.447 -1.551 1.00 0.00 H new ATOM 454 N HIS A 32 -3.937 3.968 -1.745 1.00 0.00 N ATOM 455 CA HIS A 32 -3.273 5.221 -2.071 1.00 0.00 C ATOM 456 C HIS A 32 -3.197 5.504 -3.566 1.00 0.00 C ATOM 457 O HIS A 32 -3.605 4.697 -4.398 1.00 0.00 O ATOM 458 CB HIS A 32 -1.900 5.312 -1.405 1.00 0.00 C ATOM 459 CG HIS A 32 -0.832 4.345 -1.861 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.004 4.558 -2.946 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.465 3.158 -1.287 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.864 3.526 -2.970 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.606 2.647 -1.992 1.00 0.00 N ATOM 0 H HIS A 32 -3.294 3.202 -1.547 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.903 6.010 -1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.522 6.323 -1.553 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.038 5.177 -0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.934 2.699 -0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.664 3.418 -3.688 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.102 1.775 -1.806 1.00 0.00 H new ATOM 472 N SER A 33 -2.640 6.676 -3.880 1.00 0.00 N ATOM 473 CA SER A 33 -2.603 7.245 -5.221 1.00 0.00 C ATOM 474 C SER A 33 -1.518 6.617 -6.112 1.00 0.00 C ATOM 475 O SER A 33 -1.115 7.230 -7.100 1.00 0.00 O ATOM 476 CB SER A 33 -2.437 8.764 -5.104 1.00 0.00 C ATOM 477 OG SER A 33 -2.633 9.395 -6.352 1.00 0.00 O ATOM 0 H SER A 33 -2.190 7.270 -3.184 1.00 0.00 H new ATOM 0 HA SER A 33 -3.545 7.015 -5.719 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.150 9.156 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.440 8.996 -4.728 1.00 0.00 H new ATOM 0 HG SER A 33 -2.182 8.880 -7.053 1.00 0.00 H new ATOM 483 N ALA A 34 -1.048 5.401 -5.796 1.00 0.00 N ATOM 484 CA ALA A 34 -0.126 4.665 -6.655 1.00 0.00 C ATOM 485 C ALA A 34 -0.250 3.169 -6.384 1.00 0.00 C ATOM 486 O ALA A 34 0.697 2.534 -5.921 1.00 0.00 O ATOM 487 CB ALA A 34 1.310 5.163 -6.466 1.00 0.00 C ATOM 0 H ALA A 34 -1.299 4.907 -4.940 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.389 4.842 -7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.979 4.600 -7.116 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.364 6.222 -6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.610 5.022 -5.428 1.00 0.00 H new ATOM 493 N CYS A 35 -1.430 2.617 -6.682 1.00 0.00 N ATOM 494 CA CYS A 35 -1.729 1.207 -6.513 1.00 0.00 C ATOM 495 C CYS A 35 -2.192 0.626 -7.845 1.00 0.00 C ATOM 496 O CYS A 35 -3.107 1.154 -8.474 1.00 0.00 O ATOM 497 CB CYS A 35 -2.748 1.015 -5.383 1.00 0.00 C ATOM 498 SG CYS A 35 -2.181 1.663 -3.788 1.00 0.00 S ATOM 0 H CYS A 35 -2.213 3.154 -7.054 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.834 0.660 -6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.681 1.508 -5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.968 -0.047 -5.278 1.00 0.00 H new ATOM 503 N LYS A 36 -1.551 -0.476 -8.251 1.00 0.00 N ATOM 504 CA LYS A 36 -1.858 -1.246 -9.444 1.00 0.00 C ATOM 505 C LYS A 36 -2.616 -2.496 -9.010 1.00 0.00 C ATOM 506 O LYS A 36 -3.567 -2.904 -9.674 1.00 0.00 O ATOM 507 CB LYS A 36 -0.549 -1.640 -10.139 1.00 0.00 C ATOM 508 CG LYS A 36 0.166 -0.474 -10.839 1.00 0.00 C ATOM 509 CD LYS A 36 -0.635 0.076 -12.029 1.00 0.00 C ATOM 510 CE LYS A 36 0.134 1.165 -12.788 1.00 0.00 C ATOM 511 NZ LYS A 36 1.306 0.630 -13.505 1.00 0.00 N ATOM 0 H LYS A 36 -0.769 -0.867 -7.726 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.463 -0.664 -10.139 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.125 -2.075 -9.401 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.760 -2.416 -10.874 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.339 0.327 -10.120 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.144 -0.807 -11.186 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.876 -0.739 -12.711 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.581 0.483 -11.672 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.535 1.649 -13.500 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.460 1.932 -12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.712 1.373 -14.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.019 0.314 -12.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.014 -0.175 -14.096 1.00 0.00 H new ATOM 525 N SER A 37 -2.229 -3.045 -7.855 1.00 0.00 N ATOM 526 CA SER A 37 -3.028 -3.988 -7.101 1.00 0.00 C ATOM 527 C SER A 37 -3.579 -3.252 -5.886 1.00 0.00 C ATOM 528 O SER A 37 -2.829 -2.822 -5.012 1.00 0.00 O ATOM 529 CB SER A 37 -2.173 -5.173 -6.669 1.00 0.00 C ATOM 530 OG SER A 37 -2.974 -6.171 -6.073 1.00 0.00 O ATOM 0 H SER A 37 -1.332 -2.836 -7.418 1.00 0.00 H new ATOM 0 HA SER A 37 -3.845 -4.376 -7.710 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.650 -5.585 -7.532 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.411 -4.841 -5.964 1.00 0.00 H new ATOM 0 HG SER A 37 -2.410 -6.925 -5.803 1.00 0.00 H new ATOM 536 N CYS A 38 -4.903 -3.114 -5.862 1.00 0.00 N ATOM 537 CA CYS A 38 -5.683 -2.645 -4.733 1.00 0.00 C ATOM 538 C CYS A 38 -6.873 -3.583 -4.579 1.00 0.00 C ATOM 539 O CYS A 38 -7.534 -3.911 -5.564 1.00 0.00 O ATOM 540 CB CYS A 38 -6.145 -1.207 -4.961 1.00 0.00 C ATOM 541 SG CYS A 38 -7.317 -0.596 -3.716 1.00 0.00 S ATOM 0 H CYS A 38 -5.483 -3.338 -6.671 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.082 -2.647 -3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.272 -0.554 -4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.609 -1.138 -5.945 1.00 0.00 H new ATOM 546 N LEU A 39 -7.123 -4.028 -3.347 1.00 0.00 N ATOM 547 CA LEU A 39 -8.189 -4.970 -3.034 1.00 0.00 C ATOM 548 C LEU A 39 -8.552 -4.824 -1.557 1.00 0.00 C ATOM 549 O LEU A 39 -7.751 -4.322 -0.770 1.00 0.00 O ATOM 550 CB LEU A 39 -7.729 -6.395 -3.391 1.00 0.00 C ATOM 551 CG LEU A 39 -8.834 -7.468 -3.367 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.940 -7.187 -4.393 1.00 0.00 C ATOM 553 CD2 LEU A 39 -8.207 -8.833 -3.674 1.00 0.00 C ATOM 0 H LEU A 39 -6.583 -3.739 -2.532 1.00 0.00 H new ATOM 0 HA LEU A 39 -9.084 -4.763 -3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.284 -6.377 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.943 -6.690 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.288 -7.456 -2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -10.695 -7.971 -4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.401 -6.223 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.511 -7.167 -5.395 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.981 -9.600 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.741 -8.806 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.453 -9.064 -2.922 1.00 0.00 H new ATOM 565 N CYS A 40 -9.770 -5.233 -1.188 1.00 0.00 N ATOM 566 CA CYS A 40 -10.310 -5.064 0.154 1.00 0.00 C ATOM 567 C CYS A 40 -10.696 -6.415 0.744 1.00 0.00 C ATOM 568 O CYS A 40 -10.765 -7.410 0.022 1.00 0.00 O ATOM 569 CB CYS A 40 -11.514 -4.111 0.107 1.00 0.00 C ATOM 570 SG CYS A 40 -11.306 -2.615 -0.907 1.00 0.00 S ATOM 0 H CYS A 40 -10.414 -5.698 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.548 -4.627 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.375 -4.664 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.751 -3.805 1.126 1.00 0.00 H new ATOM 575 N THR A 41 -10.936 -6.452 2.060 1.00 0.00 N ATOM 576 CA THR A 41 -11.541 -7.612 2.705 1.00 0.00 C ATOM 577 C THR A 41 -13.063 -7.459 2.700 1.00 0.00 C ATOM 578 O THR A 41 -13.587 -6.346 2.735 1.00 0.00 O ATOM 579 CB THR A 41 -10.973 -7.850 4.113 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.510 -9.048 4.637 1.00 0.00 O ATOM 581 CG2 THR A 41 -11.274 -6.717 5.094 1.00 0.00 C ATOM 0 H THR A 41 -10.718 -5.686 2.697 1.00 0.00 H new ATOM 0 HA THR A 41 -11.287 -8.506 2.136 1.00 0.00 H new ATOM 0 HB THR A 41 -9.890 -7.906 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.008 -8.852 5.458 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.843 -6.954 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.841 -5.789 4.721 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.353 -6.600 5.194 1.00 0.00 H new ATOM 589 N ARG A 42 -13.761 -8.598 2.662 1.00 0.00 N ATOM 590 CA ARG A 42 -15.213 -8.693 2.706 1.00 0.00 C ATOM 591 C ARG A 42 -15.759 -8.632 4.136 1.00 0.00 C ATOM 592 O ARG A 42 -16.968 -8.743 4.335 1.00 0.00 O ATOM 593 CB ARG A 42 -15.641 -9.986 2.000 1.00 0.00 C ATOM 594 CG ARG A 42 -15.203 -11.243 2.766 1.00 0.00 C ATOM 595 CD ARG A 42 -15.517 -12.530 1.998 1.00 0.00 C ATOM 596 NE ARG A 42 -14.714 -12.636 0.770 1.00 0.00 N ATOM 597 CZ ARG A 42 -15.122 -12.374 -0.485 1.00 0.00 C ATOM 598 NH1 ARG A 42 -16.389 -12.026 -0.753 1.00 0.00 N ATOM 599 NH2 ARG A 42 -14.236 -12.454 -1.488 1.00 0.00 N ATOM 0 H ARG A 42 -13.308 -9.510 2.597 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.636 -7.832 2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.725 -9.993 1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.214 -10.008 0.997 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -14.132 -11.192 2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -15.703 -11.269 3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.323 -13.392 2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -16.577 -12.554 1.744 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.747 -12.940 0.882 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.069 -11.955 0.004 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.672 -11.833 -1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.268 -12.711 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.530 -12.258 -2.445 1.00 0.00 H new ATOM 613 N SER A 43 -14.872 -8.485 5.127 1.00 0.00 N ATOM 614 CA SER A 43 -15.192 -8.508 6.540 1.00 0.00 C ATOM 615 C SER A 43 -15.994 -7.272 6.954 1.00 0.00 C ATOM 616 O SER A 43 -16.317 -6.421 6.128 1.00 0.00 O ATOM 617 CB SER A 43 -13.878 -8.605 7.323 1.00 0.00 C ATOM 618 OG SER A 43 -13.115 -9.708 6.878 1.00 0.00 O ATOM 0 H SER A 43 -13.878 -8.342 4.949 1.00 0.00 H new ATOM 0 HA SER A 43 -15.821 -9.371 6.760 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.305 -7.686 7.199 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.089 -8.708 8.387 1.00 0.00 H new ATOM 0 HG SER A 43 -12.279 -9.754 7.387 1.00 0.00 H new ATOM 624 N PHE A 44 -16.303 -7.184 8.252 1.00 0.00 N ATOM 625 CA PHE A 44 -16.980 -6.055 8.867 1.00 0.00 C ATOM 626 C PHE A 44 -16.060 -5.478 9.950 1.00 0.00 C ATOM 627 O PHE A 44 -15.845 -6.151 10.958 1.00 0.00 O ATOM 628 CB PHE A 44 -18.313 -6.527 9.459 1.00 0.00 C ATOM 629 CG PHE A 44 -19.142 -5.397 10.033 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.918 -4.596 9.175 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.127 -5.131 11.415 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.669 -3.528 9.694 1.00 0.00 C ATOM 633 CE2 PHE A 44 -19.880 -4.064 11.934 1.00 0.00 C ATOM 634 CZ PHE A 44 -20.648 -3.260 11.074 1.00 0.00 C ATOM 0 H PHE A 44 -16.079 -7.923 8.918 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.195 -5.278 8.133 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.888 -7.034 8.685 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.117 -7.260 10.242 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.936 -4.803 8.115 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.537 -5.747 12.077 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.262 -2.913 9.033 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.869 -3.862 12.995 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.222 -2.437 11.473 1.00 0.00 H new ATOM 644 N PRO A 45 -15.499 -4.268 9.780 1.00 0.00 N ATOM 645 CA PRO A 45 -15.662 -3.377 8.638 1.00 0.00 C ATOM 646 C PRO A 45 -14.869 -3.896 7.430 1.00 0.00 C ATOM 647 O PRO A 45 -13.825 -4.524 7.611 1.00 0.00 O ATOM 648 CB PRO A 45 -15.107 -2.028 9.104 1.00 0.00 C ATOM 649 CG PRO A 45 -14.033 -2.420 10.117 1.00 0.00 C ATOM 650 CD PRO A 45 -14.618 -3.672 10.770 1.00 0.00 C ATOM 0 HA PRO A 45 -16.703 -3.305 8.322 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.689 -1.457 8.275 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.881 -1.410 9.558 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.078 -2.626 9.634 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.858 -1.629 10.846 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -13.829 -4.366 11.058 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.166 -3.419 11.677 1.00 0.00 H new ATOM 658 N PRO A 46 -15.329 -3.629 6.197 1.00 0.00 N ATOM 659 CA PRO A 46 -14.578 -3.937 4.996 1.00 0.00 C ATOM 660 C PRO A 46 -13.465 -2.899 4.845 1.00 0.00 C ATOM 661 O PRO A 46 -13.732 -1.740 4.533 1.00 0.00 O ATOM 662 CB PRO A 46 -15.596 -3.873 3.855 1.00 0.00 C ATOM 663 CG PRO A 46 -16.615 -2.842 4.344 1.00 0.00 C ATOM 664 CD PRO A 46 -16.609 -3.022 5.864 1.00 0.00 C ATOM 0 HA PRO A 46 -14.100 -4.916 5.013 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.131 -3.565 2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -16.060 -4.843 3.676 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.329 -1.829 4.059 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.604 -3.024 3.923 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.729 -2.064 6.370 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.435 -3.657 6.184 1.00 0.00 H new ATOM 672 N GLN A 47 -12.215 -3.317 5.069 1.00 0.00 N ATOM 673 CA GLN A 47 -11.052 -2.451 5.021 1.00 0.00 C ATOM 674 C GLN A 47 -10.301 -2.717 3.726 1.00 0.00 C ATOM 675 O GLN A 47 -10.191 -3.862 3.287 1.00 0.00 O ATOM 676 CB GLN A 47 -10.148 -2.730 6.223 1.00 0.00 C ATOM 677 CG GLN A 47 -10.774 -2.188 7.511 1.00 0.00 C ATOM 678 CD GLN A 47 -9.811 -2.272 8.691 1.00 0.00 C ATOM 679 OE1 GLN A 47 -10.086 -2.954 9.675 1.00 0.00 O ATOM 680 NE2 GLN A 47 -8.679 -1.569 8.599 1.00 0.00 N ATOM 0 H GLN A 47 -11.988 -4.286 5.292 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.362 -1.407 5.057 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.982 -3.803 6.318 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.173 -2.269 6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.074 -1.151 7.360 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.679 -2.751 7.740 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.489 -1.015 7.764 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.005 -1.586 9.364 1.00 0.00 H new ATOM 689 N CYS A 48 -9.806 -1.640 3.113 1.00 0.00 N ATOM 690 CA CYS A 48 -9.204 -1.667 1.798 1.00 0.00 C ATOM 691 C CYS A 48 -7.692 -1.503 1.921 1.00 0.00 C ATOM 692 O CYS A 48 -7.181 -0.976 2.912 1.00 0.00 O ATOM 693 CB CYS A 48 -9.872 -0.619 0.912 1.00 0.00 C ATOM 694 SG CYS A 48 -11.556 -1.032 0.376 1.00 0.00 S ATOM 0 H CYS A 48 -9.817 -0.711 3.533 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.366 -2.630 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.900 0.327 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.253 -0.464 0.028 1.00 0.00 H new ATOM 699 N ARG A 49 -6.989 -2.090 0.947 1.00 0.00 N ATOM 700 CA ARG A 49 -5.601 -2.498 1.078 1.00 0.00 C ATOM 701 C ARG A 49 -4.901 -2.290 -0.265 1.00 0.00 C ATOM 702 O ARG A 49 -5.507 -2.519 -1.312 1.00 0.00 O ATOM 703 CB ARG A 49 -5.535 -3.979 1.486 1.00 0.00 C ATOM 704 CG ARG A 49 -6.588 -4.384 2.518 1.00 0.00 C ATOM 705 CD ARG A 49 -6.521 -5.873 2.862 1.00 0.00 C ATOM 706 NE ARG A 49 -7.345 -6.674 1.941 1.00 0.00 N ATOM 707 CZ ARG A 49 -6.938 -7.293 0.818 1.00 0.00 C ATOM 708 NH1 ARG A 49 -5.660 -7.246 0.419 1.00 0.00 N ATOM 709 NH2 ARG A 49 -7.828 -7.973 0.082 1.00 0.00 N ATOM 0 H ARG A 49 -7.384 -2.296 0.029 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.105 -1.903 1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.656 -4.597 0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.545 -4.191 1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.448 -3.797 3.426 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.580 -4.146 2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.486 -6.213 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.862 -6.027 3.886 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.332 -6.770 2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.972 -6.733 0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.375 -7.723 -0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.804 -8.018 0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.529 -8.446 -0.771 1.00 0.00 H new ATOM 723 N CYS A 50 -3.631 -1.872 -0.231 1.00 0.00 N ATOM 724 CA CYS A 50 -2.797 -1.696 -1.414 1.00 0.00 C ATOM 725 C CYS A 50 -1.686 -2.744 -1.400 1.00 0.00 C ATOM 726 O CYS A 50 -1.027 -2.922 -0.378 1.00 0.00 O ATOM 727 CB CYS A 50 -2.201 -0.287 -1.421 1.00 0.00 C ATOM 728 SG CYS A 50 -1.201 0.103 -2.881 1.00 0.00 S ATOM 0 H CYS A 50 -3.149 -1.643 0.639 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.398 -1.822 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.013 0.437 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.584 -0.163 -0.531 1.00 0.00 H new ATOM 733 N TYR A 51 -1.487 -3.427 -2.534 1.00 0.00 N ATOM 734 CA TYR A 51 -0.489 -4.474 -2.723 1.00 0.00 C ATOM 735 C TYR A 51 0.365 -4.166 -3.961 1.00 0.00 C ATOM 736 O TYR A 51 0.745 -5.068 -4.705 1.00 0.00 O ATOM 737 CB TYR A 51 -1.226 -5.818 -2.825 1.00 0.00 C ATOM 738 CG TYR A 51 -0.356 -7.060 -2.786 1.00 0.00 C ATOM 739 CD1 TYR A 51 0.259 -7.451 -1.582 1.00 0.00 C ATOM 740 CD2 TYR A 51 -0.179 -7.842 -3.945 1.00 0.00 C ATOM 741 CE1 TYR A 51 1.028 -8.625 -1.532 1.00 0.00 C ATOM 742 CE2 TYR A 51 0.585 -9.020 -3.892 1.00 0.00 C ATOM 743 CZ TYR A 51 1.196 -9.407 -2.688 1.00 0.00 C ATOM 744 OH TYR A 51 1.958 -10.537 -2.641 1.00 0.00 O ATOM 0 H TYR A 51 -2.040 -3.255 -3.374 1.00 0.00 H new ATOM 0 HA TYR A 51 0.200 -4.523 -1.880 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.946 -5.877 -2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.796 -5.827 -3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.139 -6.847 -0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.632 -7.535 -4.876 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.491 -8.927 -0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.702 -9.628 -4.777 1.00 0.00 H new ATOM 0 HH TYR A 51 1.970 -10.960 -3.525 1.00 0.00 H new ATOM 754 N ASP A 52 0.671 -2.880 -4.186 1.00 0.00 N ATOM 755 CA ASP A 52 1.474 -2.412 -5.310 1.00 0.00 C ATOM 756 C ASP A 52 2.843 -3.093 -5.347 1.00 0.00 C ATOM 757 O ASP A 52 3.341 -3.524 -4.310 1.00 0.00 O ATOM 758 CB ASP A 52 1.623 -0.883 -5.250 1.00 0.00 C ATOM 759 CG ASP A 52 2.485 -0.386 -4.086 1.00 0.00 C ATOM 760 OD1 ASP A 52 1.947 0.019 -3.058 1.00 0.00 O ATOM 761 OD2 ASP A 52 3.832 -0.398 -4.295 1.00 0.00 O ATOM 0 H ASP A 52 0.358 -2.126 -3.575 1.00 0.00 H new ATOM 0 HA ASP A 52 0.956 -2.680 -6.231 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.059 -0.534 -6.186 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.633 -0.435 -5.172 1.00 0.00 H new ATOM 767 N ILE A 53 3.447 -3.163 -6.539 1.00 0.00 N ATOM 768 CA ILE A 53 4.819 -3.613 -6.725 1.00 0.00 C ATOM 769 C ILE A 53 5.615 -2.425 -7.252 1.00 0.00 C ATOM 770 O ILE A 53 5.402 -1.984 -8.381 1.00 0.00 O ATOM 771 CB ILE A 53 4.903 -4.817 -7.683 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.951 -5.964 -7.291 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.356 -5.320 -7.757 1.00 0.00 C ATOM 774 CD1 ILE A 53 4.288 -6.627 -5.952 1.00 0.00 C ATOM 0 H ILE A 53 2.984 -2.903 -7.410 1.00 0.00 H new ATOM 0 HA ILE A 53 5.232 -3.960 -5.778 1.00 0.00 H new ATOM 0 HB ILE A 53 4.580 -4.473 -8.666 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.933 -5.577 -7.247 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.970 -6.722 -8.074 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.412 -6.171 -8.435 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.000 -4.521 -8.124 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.687 -5.625 -6.764 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.572 -7.423 -5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.293 -7.046 -5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.239 -5.884 -5.156 1.00 0.00 H new ATOM 786 N THR A 54 6.529 -1.914 -6.424 1.00 0.00 N ATOM 787 CA THR A 54 7.485 -0.877 -6.777 1.00 0.00 C ATOM 788 C THR A 54 8.869 -1.339 -6.339 1.00 0.00 C ATOM 789 O THR A 54 8.992 -2.252 -5.531 1.00 0.00 O ATOM 790 CB THR A 54 7.097 0.450 -6.106 1.00 0.00 C ATOM 791 OG1 THR A 54 6.821 0.267 -4.731 1.00 0.00 O ATOM 792 CG2 THR A 54 5.857 1.038 -6.778 1.00 0.00 C ATOM 0 H THR A 54 6.622 -2.226 -5.457 1.00 0.00 H new ATOM 0 HA THR A 54 7.487 -0.707 -7.854 1.00 0.00 H new ATOM 0 HB THR A 54 7.941 1.131 -6.213 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.616 0.493 -4.205 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.592 1.978 -6.294 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.066 1.219 -7.832 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.027 0.337 -6.688 1.00 0.00 H new ATOM 800 N ASP A 55 9.925 -0.708 -6.856 1.00 0.00 N ATOM 801 CA ASP A 55 11.282 -0.988 -6.407 1.00 0.00 C ATOM 802 C ASP A 55 11.522 -0.471 -4.982 1.00 0.00 C ATOM 803 O ASP A 55 12.447 -0.929 -4.314 1.00 0.00 O ATOM 804 CB ASP A 55 12.267 -0.372 -7.407 1.00 0.00 C ATOM 805 CG ASP A 55 13.721 -0.635 -7.025 1.00 0.00 C ATOM 806 OD1 ASP A 55 14.465 0.317 -6.798 1.00 0.00 O ATOM 807 OD2 ASP A 55 14.097 -1.944 -6.959 1.00 0.00 O ATOM 0 H ASP A 55 9.862 0.001 -7.587 1.00 0.00 H new ATOM 0 HA ASP A 55 11.436 -2.066 -6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 55 12.075 -0.779 -8.400 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.098 0.703 -7.465 1.00 0.00 H new ATOM 813 N PHE A 56 10.707 0.491 -4.533 1.00 0.00 N ATOM 814 CA PHE A 56 10.952 1.307 -3.349 1.00 0.00 C ATOM 815 C PHE A 56 9.733 1.351 -2.423 1.00 0.00 C ATOM 816 O PHE A 56 8.697 0.752 -2.705 1.00 0.00 O ATOM 817 CB PHE A 56 11.338 2.716 -3.821 1.00 0.00 C ATOM 818 CG PHE A 56 10.372 3.309 -4.833 1.00 0.00 C ATOM 819 CD1 PHE A 56 9.165 3.889 -4.401 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.665 3.254 -6.210 1.00 0.00 C ATOM 821 CE1 PHE A 56 8.245 4.380 -5.340 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.733 3.727 -7.150 1.00 0.00 C ATOM 823 CZ PHE A 56 8.518 4.284 -6.715 1.00 0.00 C ATOM 0 H PHE A 56 9.832 0.726 -5.002 1.00 0.00 H new ATOM 0 HA PHE A 56 11.761 0.868 -2.765 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.394 3.376 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.335 2.682 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.946 3.956 -3.346 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.608 2.847 -6.544 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.324 4.833 -5.005 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.950 3.662 -8.206 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.796 4.637 -7.436 1.00 0.00 H new ATOM 833 N CYS A 57 9.886 2.097 -1.322 1.00 0.00 N ATOM 834 CA CYS A 57 8.876 2.363 -0.303 1.00 0.00 C ATOM 835 C CYS A 57 8.484 3.844 -0.328 1.00 0.00 C ATOM 836 O CYS A 57 9.311 4.703 -0.630 1.00 0.00 O ATOM 837 CB CYS A 57 9.453 1.974 1.063 1.00 0.00 C ATOM 838 SG CYS A 57 8.451 2.378 2.520 1.00 0.00 S ATOM 0 H CYS A 57 10.772 2.556 -1.111 1.00 0.00 H new ATOM 0 HA CYS A 57 7.978 1.777 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.633 0.899 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.423 2.459 1.173 1.00 0.00 H new ATOM 843 N TYR A 58 7.218 4.128 0.001 1.00 0.00 N ATOM 844 CA TYR A 58 6.643 5.462 0.114 1.00 0.00 C ATOM 845 C TYR A 58 6.641 5.898 1.586 1.00 0.00 C ATOM 846 O TYR A 58 6.681 5.042 2.468 1.00 0.00 O ATOM 847 CB TYR A 58 5.199 5.400 -0.387 1.00 0.00 C ATOM 848 CG TYR A 58 5.016 5.125 -1.864 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.122 6.181 -2.789 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.718 3.826 -2.316 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.922 5.941 -4.158 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.534 3.583 -3.688 1.00 0.00 C ATOM 853 CZ TYR A 58 4.643 4.638 -4.610 1.00 0.00 C ATOM 854 OH TYR A 58 4.491 4.399 -5.944 1.00 0.00 O ATOM 0 H TYR A 58 6.539 3.394 0.204 1.00 0.00 H new ATOM 0 HA TYR A 58 7.226 6.173 -0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.675 4.626 0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.714 6.347 -0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.358 7.177 -2.445 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.631 3.015 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.982 6.756 -4.864 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.309 2.585 -4.034 1.00 0.00 H new ATOM 0 HH TYR A 58 5.038 5.032 -6.454 1.00 0.00 H new ATOM 864 N PRO A 59 6.556 7.209 1.880 1.00 0.00 N ATOM 865 CA PRO A 59 6.466 7.720 3.245 1.00 0.00 C ATOM 866 C PRO A 59 5.177 7.276 3.948 1.00 0.00 C ATOM 867 O PRO A 59 4.235 6.803 3.311 1.00 0.00 O ATOM 868 CB PRO A 59 6.549 9.245 3.119 1.00 0.00 C ATOM 869 CG PRO A 59 6.021 9.509 1.711 1.00 0.00 C ATOM 870 CD PRO A 59 6.560 8.311 0.932 1.00 0.00 C ATOM 0 HA PRO A 59 7.271 7.325 3.865 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.944 9.745 3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.571 9.604 3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.932 9.554 1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.388 10.454 1.310 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.934 8.089 0.067 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.565 8.505 0.557 1.00 0.00 H new ATOM 878 N SER A 60 5.158 7.420 5.279 1.00 0.00 N ATOM 879 CA SER A 60 4.083 6.965 6.138 1.00 0.00 C ATOM 880 C SER A 60 2.768 7.679 5.842 1.00 0.00 C ATOM 881 O SER A 60 2.743 8.877 5.563 1.00 0.00 O ATOM 882 CB SER A 60 4.478 7.123 7.607 1.00 0.00 C ATOM 883 OG SER A 60 5.358 8.216 7.794 1.00 0.00 O ATOM 0 H SER A 60 5.916 7.870 5.792 1.00 0.00 H new ATOM 0 HA SER A 60 3.918 5.908 5.930 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.583 7.268 8.212 1.00 0.00 H new ATOM 0 HB3 SER A 60 4.954 6.207 7.957 1.00 0.00 H new ATOM 0 HG SER A 60 5.590 8.291 8.743 1.00 0.00 H new ATOM 889 N CYS A 61 1.679 6.910 5.913 1.00 0.00 N ATOM 890 CA CYS A 61 0.325 7.367 5.630 1.00 0.00 C ATOM 891 C CYS A 61 -0.393 7.834 6.896 1.00 0.00 C ATOM 892 O CYS A 61 0.164 7.804 7.993 1.00 0.00 O ATOM 893 CB CYS A 61 -0.483 6.244 4.962 1.00 0.00 C ATOM 894 SG CYS A 61 -1.554 6.833 3.627 1.00 0.00 S ATOM 0 H CYS A 61 1.721 5.926 6.177 1.00 0.00 H new ATOM 0 HA CYS A 61 0.401 8.218 4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.205 5.497 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.093 5.746 5.716 1.00 0.00 H new