USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 15 CYS SG : rot 74:sc= -1.9 USER MOD Set 1.2: A 18 CYS SG : rot -148:sc= 0.997 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -122:sc= 0.502 (180deg=-0.272) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -2.57 K(o=-8.6,f=-6.1) USER MOD Set 1.5: A 32 GLN : amide:sc= -0.0254 K(o=-8.6,f=-7.8!) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -5.59! C(o=-8.6!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -45:sc= 0.947 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0489 USER MOD Single : A 27 GLN : amide:sc= -0.28 K(o=-0.28,f=-2.7!) USER MOD Single : A 29 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.270 12.980 -0.404 1.00 0.00 N ATOM 103 CA LYS A 11 -2.911 12.575 -0.067 1.00 0.00 C ATOM 104 C LYS A 11 -2.228 11.915 -1.261 1.00 0.00 C ATOM 105 O LYS A 11 -2.875 11.346 -2.140 1.00 0.00 O ATOM 106 CB LYS A 11 -2.923 11.613 1.122 1.00 0.00 C ATOM 107 CG LYS A 11 -3.329 12.269 2.431 1.00 0.00 C ATOM 108 CD LYS A 11 -3.498 11.244 3.540 1.00 0.00 C ATOM 109 CE LYS A 11 -3.929 11.898 4.843 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.411 11.973 4.964 1.00 0.00 N ATOM 0 HA LYS A 11 -2.349 13.469 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.609 10.793 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.930 11.177 1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.575 13.000 2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.263 12.813 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.239 10.502 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.559 10.713 3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.524 11.334 5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.509 12.902 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.663 12.425 5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.796 12.533 4.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.811 11.013 4.934 1.00 0.00 H new ATOM 124 N PRO A 12 -0.889 11.991 -1.295 1.00 0.00 N ATOM 125 CA PRO A 12 -0.090 11.405 -2.375 1.00 0.00 C ATOM 126 C PRO A 12 -0.101 9.880 -2.342 1.00 0.00 C ATOM 127 O PRO A 12 -0.936 9.270 -1.674 1.00 0.00 O ATOM 128 CB PRO A 12 1.319 11.935 -2.101 1.00 0.00 C ATOM 129 CG PRO A 12 1.341 12.217 -0.639 1.00 0.00 C ATOM 130 CD PRO A 12 -0.053 12.654 -0.281 1.00 0.00 C ATOM 0 HA PRO A 12 -0.477 11.671 -3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.078 11.202 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.523 12.835 -2.681 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.629 11.330 -0.075 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.067 12.995 -0.402 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.324 12.345 0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.157 13.738 -0.321 1.00 0.00 H new ATOM 138 N TYR A 13 0.831 9.271 -3.066 1.00 0.00 N ATOM 139 CA TYR A 13 0.927 7.817 -3.121 1.00 0.00 C ATOM 140 C TYR A 13 -0.458 7.182 -3.201 1.00 0.00 C ATOM 141 O TYR A 13 -0.781 6.274 -2.436 1.00 0.00 O ATOM 142 CB TYR A 13 1.673 7.287 -1.895 1.00 0.00 C ATOM 143 CG TYR A 13 3.068 7.851 -1.745 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.294 9.019 -1.028 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.161 7.213 -2.319 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.567 9.538 -0.890 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.438 7.724 -2.184 1.00 0.00 C ATOM 148 CZ TYR A 13 5.635 8.886 -1.469 1.00 0.00 C ATOM 149 OH TYR A 13 6.905 9.399 -1.332 1.00 0.00 O ATOM 0 H TYR A 13 1.531 9.761 -3.623 1.00 0.00 H new ATOM 0 HA TYR A 13 1.482 7.549 -4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.097 7.522 -1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.734 6.201 -1.959 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.460 9.530 -0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.010 6.303 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.725 10.449 -0.332 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.277 7.216 -2.636 1.00 0.00 H new ATOM 0 HH TYR A 13 7.544 8.820 -1.798 1.00 0.00 H new ATOM 159 N GLU A 14 -1.271 7.667 -4.135 1.00 0.00 N ATOM 160 CA GLU A 14 -2.621 7.148 -4.315 1.00 0.00 C ATOM 161 C GLU A 14 -2.587 5.713 -4.835 1.00 0.00 C ATOM 162 O GLU A 14 -2.017 5.437 -5.891 1.00 0.00 O ATOM 163 CB GLU A 14 -3.407 8.034 -5.284 1.00 0.00 C ATOM 164 CG GLU A 14 -4.914 7.939 -5.110 1.00 0.00 C ATOM 165 CD GLU A 14 -5.672 8.344 -6.359 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.385 7.782 -7.436 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.553 9.223 -6.258 1.00 0.00 O ATOM 0 H GLU A 14 -1.018 8.418 -4.778 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.117 7.154 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.099 9.070 -5.147 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.150 7.757 -6.306 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.181 6.917 -4.843 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.221 8.576 -4.281 1.00 0.00 H new ATOM 174 N CYS A 15 -3.201 4.804 -4.086 1.00 0.00 N ATOM 175 CA CYS A 15 -3.242 3.398 -4.468 1.00 0.00 C ATOM 176 C CYS A 15 -3.927 3.221 -5.820 1.00 0.00 C ATOM 177 O CYS A 15 -5.085 3.598 -5.995 1.00 0.00 O ATOM 178 CB CYS A 15 -3.973 2.579 -3.403 1.00 0.00 C ATOM 179 SG CYS A 15 -3.579 0.800 -3.431 1.00 0.00 S ATOM 0 H CYS A 15 -3.678 5.016 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.216 3.040 -4.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.726 2.979 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.047 2.704 -3.538 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.387 0.612 -2.948 1.00 0.00 H new ATOM 184 N SER A 16 -3.202 2.645 -6.774 1.00 0.00 N ATOM 185 CA SER A 16 -3.737 2.421 -8.111 1.00 0.00 C ATOM 186 C SER A 16 -4.468 1.084 -8.187 1.00 0.00 C ATOM 187 O SER A 16 -4.488 0.433 -9.232 1.00 0.00 O ATOM 188 CB SER A 16 -2.612 2.460 -9.147 1.00 0.00 C ATOM 189 OG SER A 16 -3.124 2.316 -10.461 1.00 0.00 O ATOM 0 H SER A 16 -2.242 2.325 -6.645 1.00 0.00 H new ATOM 0 HA SER A 16 -4.449 3.217 -8.328 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.071 3.403 -9.065 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.897 1.663 -8.942 1.00 0.00 H new ATOM 0 HG SER A 16 -3.786 1.594 -10.477 1.00 0.00 H new ATOM 195 N ASP A 17 -5.068 0.681 -7.072 1.00 0.00 N ATOM 196 CA ASP A 17 -5.801 -0.578 -7.011 1.00 0.00 C ATOM 197 C ASP A 17 -7.222 -0.355 -6.503 1.00 0.00 C ATOM 198 O ASP A 17 -8.171 -0.967 -6.993 1.00 0.00 O ATOM 199 CB ASP A 17 -5.073 -1.574 -6.107 1.00 0.00 C ATOM 200 CG ASP A 17 -4.084 -2.433 -6.870 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.470 -2.996 -7.916 1.00 0.00 O ATOM 202 OD2 ASP A 17 -2.924 -2.543 -6.421 1.00 0.00 O ATOM 0 H ASP A 17 -5.061 1.208 -6.199 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.855 -0.988 -8.020 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.548 -1.031 -5.322 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.804 -2.216 -5.616 1.00 0.00 H new ATOM 207 N CYS A 18 -7.361 0.524 -5.516 1.00 0.00 N ATOM 208 CA CYS A 18 -8.665 0.827 -4.940 1.00 0.00 C ATOM 209 C CYS A 18 -8.951 2.325 -5.000 1.00 0.00 C ATOM 210 O CYS A 18 -10.044 2.744 -5.379 1.00 0.00 O ATOM 211 CB CYS A 18 -8.730 0.343 -3.490 1.00 0.00 C ATOM 212 SG CYS A 18 -7.404 0.998 -2.427 1.00 0.00 S ATOM 0 H CYS A 18 -6.586 1.039 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.423 0.306 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.694 0.626 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.685 -0.746 -3.479 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.102 0.119 -1.518 1.00 0.00 H new ATOM 217 N GLY A 19 -7.960 3.127 -4.623 1.00 0.00 N ATOM 218 CA GLY A 19 -8.125 4.569 -4.641 1.00 0.00 C ATOM 219 C GLY A 19 -7.533 5.236 -3.415 1.00 0.00 C ATOM 220 O GLY A 19 -7.211 6.424 -3.440 1.00 0.00 O ATOM 0 H GLY A 19 -7.046 2.804 -4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.652 4.975 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.186 4.809 -4.705 1.00 0.00 H new ATOM 224 N LYS A 20 -7.391 4.471 -2.338 1.00 0.00 N ATOM 225 CA LYS A 20 -6.834 4.994 -1.096 1.00 0.00 C ATOM 226 C LYS A 20 -5.598 5.845 -1.369 1.00 0.00 C ATOM 227 O LYS A 20 -5.073 5.854 -2.482 1.00 0.00 O ATOM 228 CB LYS A 20 -6.477 3.845 -0.150 1.00 0.00 C ATOM 229 CG LYS A 20 -7.637 3.388 0.717 1.00 0.00 C ATOM 230 CD LYS A 20 -7.261 2.181 1.560 1.00 0.00 C ATOM 231 CE LYS A 20 -8.466 1.296 1.835 1.00 0.00 C ATOM 232 NZ LYS A 20 -8.928 0.590 0.608 1.00 0.00 N ATOM 0 H LYS A 20 -7.654 3.486 -2.300 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.589 5.623 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.119 3.000 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.655 4.158 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.950 4.204 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.490 3.140 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.493 1.602 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.831 2.515 2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.211 0.564 2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.279 1.903 2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.921 0.834 0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.342 0.879 -0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.844 -0.437 0.746 1.00 0.00 H new ATOM 246 N SER A 21 -5.139 6.558 -0.346 1.00 0.00 N ATOM 247 CA SER A 21 -3.966 7.414 -0.477 1.00 0.00 C ATOM 248 C SER A 21 -3.090 7.330 0.770 1.00 0.00 C ATOM 249 O SER A 21 -3.536 6.885 1.827 1.00 0.00 O ATOM 250 CB SER A 21 -4.391 8.864 -0.719 1.00 0.00 C ATOM 251 OG SER A 21 -5.375 8.944 -1.734 1.00 0.00 O ATOM 0 H SER A 21 -5.561 6.560 0.582 1.00 0.00 H new ATOM 0 HA SER A 21 -3.386 7.065 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.781 9.291 0.205 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.522 9.458 -1.003 1.00 0.00 H new ATOM 0 HG SER A 21 -5.631 9.880 -1.869 1.00 0.00 H new ATOM 257 N PHE A 22 -1.840 7.762 0.637 1.00 0.00 N ATOM 258 CA PHE A 22 -0.900 7.735 1.751 1.00 0.00 C ATOM 259 C PHE A 22 0.146 8.838 1.608 1.00 0.00 C ATOM 260 O PHE A 22 0.319 9.406 0.529 1.00 0.00 O ATOM 261 CB PHE A 22 -0.211 6.371 1.833 1.00 0.00 C ATOM 262 CG PHE A 22 -1.171 5.217 1.882 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.653 4.751 3.094 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.591 4.599 0.715 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.537 3.689 3.143 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.475 3.537 0.758 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.948 3.081 1.973 1.00 0.00 C ATOM 0 H PHE A 22 -1.455 8.135 -0.231 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.460 7.907 2.670 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.445 6.252 0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.422 6.345 2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.335 5.223 4.012 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.224 4.951 -0.238 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.906 3.335 4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.796 3.064 -0.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.638 2.251 2.008 1.00 0.00 H new ATOM 277 N ILE A 23 0.839 9.134 2.702 1.00 0.00 N ATOM 278 CA ILE A 23 1.867 10.167 2.698 1.00 0.00 C ATOM 279 C ILE A 23 3.261 9.554 2.619 1.00 0.00 C ATOM 280 O ILE A 23 4.145 10.079 1.941 1.00 0.00 O ATOM 281 CB ILE A 23 1.778 11.054 3.954 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.353 11.579 4.134 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.765 12.208 3.858 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.524 10.673 4.970 1.00 0.00 C ATOM 0 H ILE A 23 0.707 8.673 3.602 1.00 0.00 H new ATOM 0 HA ILE A 23 1.693 10.783 1.816 1.00 0.00 H new ATOM 0 HB ILE A 23 2.036 10.452 4.825 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.393 12.563 4.600 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.104 11.709 3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.690 12.826 4.753 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.778 11.814 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.535 12.812 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.520 11.108 5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.595 9.695 4.494 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.090 10.562 5.964 1.00 0.00 H new ATOM 296 N LYS A 24 3.452 8.439 3.317 1.00 0.00 N ATOM 297 CA LYS A 24 4.738 7.752 3.324 1.00 0.00 C ATOM 298 C LYS A 24 4.708 6.532 2.408 1.00 0.00 C ATOM 299 O LYS A 24 3.657 5.926 2.198 1.00 0.00 O ATOM 300 CB LYS A 24 5.102 7.325 4.748 1.00 0.00 C ATOM 301 CG LYS A 24 5.504 8.482 5.646 1.00 0.00 C ATOM 302 CD LYS A 24 6.999 8.744 5.582 1.00 0.00 C ATOM 303 CE LYS A 24 7.368 10.041 6.287 1.00 0.00 C ATOM 304 NZ LYS A 24 7.272 11.214 5.376 1.00 0.00 N ATOM 0 H LYS A 24 2.732 7.992 3.885 1.00 0.00 H new ATOM 0 HA LYS A 24 5.494 8.444 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.251 6.810 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.922 6.608 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.963 9.380 5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.216 8.263 6.674 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.535 7.914 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.317 8.791 4.540 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.708 10.190 7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.383 9.966 6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.531 12.078 5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.920 11.084 4.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.297 11.301 5.024 1.00 0.00 H new ATOM 318 N LYS A 25 5.868 6.177 1.866 1.00 0.00 N ATOM 319 CA LYS A 25 5.976 5.028 0.975 1.00 0.00 C ATOM 320 C LYS A 25 5.574 3.743 1.692 1.00 0.00 C ATOM 321 O LYS A 25 4.668 3.035 1.254 1.00 0.00 O ATOM 322 CB LYS A 25 7.406 4.902 0.444 1.00 0.00 C ATOM 323 CG LYS A 25 7.694 5.803 -0.745 1.00 0.00 C ATOM 324 CD LYS A 25 8.990 5.415 -1.437 1.00 0.00 C ATOM 325 CE LYS A 25 9.208 6.223 -2.707 1.00 0.00 C ATOM 326 NZ LYS A 25 10.583 6.044 -3.250 1.00 0.00 N ATOM 0 H LYS A 25 6.747 6.669 2.028 1.00 0.00 H new ATOM 0 HA LYS A 25 5.296 5.184 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.105 5.138 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.588 3.866 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.869 5.744 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.754 6.839 -0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.827 5.571 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.970 4.353 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.479 5.921 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.034 7.279 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.691 6.611 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.279 6.356 -2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.741 5.040 -3.472 1.00 0.00 H new ATOM 340 N SER A 26 6.253 3.450 2.796 1.00 0.00 N ATOM 341 CA SER A 26 5.968 2.249 3.573 1.00 0.00 C ATOM 342 C SER A 26 4.466 2.077 3.775 1.00 0.00 C ATOM 343 O SER A 26 3.933 0.976 3.640 1.00 0.00 O ATOM 344 CB SER A 26 6.673 2.313 4.929 1.00 0.00 C ATOM 345 OG SER A 26 6.154 3.366 5.724 1.00 0.00 O ATOM 0 H SER A 26 7.004 4.028 3.173 1.00 0.00 H new ATOM 0 HA SER A 26 6.343 1.389 3.018 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.550 1.364 5.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.743 2.459 4.780 1.00 0.00 H new ATOM 0 HG SER A 26 6.620 3.385 6.586 1.00 0.00 H new ATOM 351 N GLN A 27 3.789 3.174 4.100 1.00 0.00 N ATOM 352 CA GLN A 27 2.349 3.145 4.322 1.00 0.00 C ATOM 353 C GLN A 27 1.633 2.463 3.160 1.00 0.00 C ATOM 354 O GLN A 27 0.762 1.617 3.365 1.00 0.00 O ATOM 355 CB GLN A 27 1.811 4.565 4.505 1.00 0.00 C ATOM 356 CG GLN A 27 1.917 5.077 5.933 1.00 0.00 C ATOM 357 CD GLN A 27 0.895 4.444 6.857 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.307 3.411 6.536 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.679 5.062 8.012 1.00 0.00 N ATOM 0 H GLN A 27 4.215 4.094 4.215 1.00 0.00 H new ATOM 0 HA GLN A 27 2.158 2.572 5.229 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.357 5.239 3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.766 4.592 4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.919 4.877 6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.785 6.159 5.938 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.189 5.916 8.237 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.003 4.683 8.675 1.00 0.00 H new ATOM 368 N LEU A 28 2.004 2.838 1.941 1.00 0.00 N ATOM 369 CA LEU A 28 1.397 2.262 0.746 1.00 0.00 C ATOM 370 C LEU A 28 1.880 0.833 0.524 1.00 0.00 C ATOM 371 O LEU A 28 1.082 -0.072 0.275 1.00 0.00 O ATOM 372 CB LEU A 28 1.724 3.119 -0.479 1.00 0.00 C ATOM 373 CG LEU A 28 1.236 2.581 -1.824 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.284 2.580 -1.879 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.812 3.402 -2.968 1.00 0.00 C ATOM 0 H LEU A 28 2.722 3.538 1.754 1.00 0.00 H new ATOM 0 HA LEU A 28 0.317 2.242 0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.295 4.110 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.805 3.245 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 28 1.584 1.553 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.613 2.194 -2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.676 1.948 -1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.653 3.597 -1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.454 3.004 -3.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.495 4.440 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.900 3.351 -2.941 1.00 0.00 H new ATOM 387 N HIS A 29 3.191 0.635 0.618 1.00 0.00 N ATOM 388 CA HIS A 29 3.781 -0.686 0.430 1.00 0.00 C ATOM 389 C HIS A 29 3.053 -1.730 1.271 1.00 0.00 C ATOM 390 O HIS A 29 2.640 -2.773 0.764 1.00 0.00 O ATOM 391 CB HIS A 29 5.265 -0.662 0.797 1.00 0.00 C ATOM 392 CG HIS A 29 6.115 0.073 -0.193 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.140 0.919 0.177 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.089 0.085 -1.546 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.706 1.420 -0.906 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.088 0.930 -1.965 1.00 0.00 N ATOM 0 H HIS A 29 3.865 1.372 0.823 1.00 0.00 H new ATOM 0 HA HIS A 29 3.679 -0.956 -0.621 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.381 -0.199 1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.626 -1.687 0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.410 -0.467 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.534 2.113 -0.923 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.315 1.144 -2.936 1.00 0.00 H new ATOM 404 N VAL A 30 2.900 -1.443 2.560 1.00 0.00 N ATOM 405 CA VAL A 30 2.223 -2.357 3.472 1.00 0.00 C ATOM 406 C VAL A 30 0.782 -2.600 3.036 1.00 0.00 C ATOM 407 O VAL A 30 0.253 -3.701 3.189 1.00 0.00 O ATOM 408 CB VAL A 30 2.227 -1.816 4.914 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.478 -2.762 5.841 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.653 -1.600 5.398 1.00 0.00 C ATOM 0 H VAL A 30 3.236 -0.584 2.996 1.00 0.00 H new ATOM 0 HA VAL A 30 2.772 -3.298 3.443 1.00 0.00 H new ATOM 0 HB VAL A 30 1.715 -0.854 4.924 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.491 -2.364 6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.446 -2.861 5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.959 -3.740 5.829 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.637 -1.218 6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.193 -2.547 5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.153 -0.881 4.749 1.00 0.00 H new ATOM 420 N HIS A 31 0.152 -1.564 2.491 1.00 0.00 N ATOM 421 CA HIS A 31 -1.229 -1.665 2.031 1.00 0.00 C ATOM 422 C HIS A 31 -1.324 -2.541 0.786 1.00 0.00 C ATOM 423 O HIS A 31 -1.941 -3.606 0.811 1.00 0.00 O ATOM 424 CB HIS A 31 -1.793 -0.275 1.735 1.00 0.00 C ATOM 425 CG HIS A 31 -3.090 -0.302 0.987 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.303 -0.559 1.592 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.361 -0.101 -0.324 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.262 -0.516 0.685 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.717 -0.239 -0.486 1.00 0.00 N ATOM 0 H HIS A 31 0.575 -0.646 2.357 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.817 -2.126 2.824 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.936 0.258 2.675 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.061 0.289 1.157 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.438 -0.752 2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.643 0.126 -1.099 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.313 -0.680 0.869 1.00 0.00 H new ATOM 437 N GLN A 32 -0.710 -2.086 -0.301 1.00 0.00 N ATOM 438 CA GLN A 32 -0.727 -2.828 -1.556 1.00 0.00 C ATOM 439 C GLN A 32 -0.672 -4.331 -1.300 1.00 0.00 C ATOM 440 O GLN A 32 -1.224 -5.121 -2.065 1.00 0.00 O ATOM 441 CB GLN A 32 0.448 -2.406 -2.439 1.00 0.00 C ATOM 442 CG GLN A 32 0.178 -1.148 -3.249 1.00 0.00 C ATOM 443 CD GLN A 32 -0.430 -1.446 -4.606 1.00 0.00 C ATOM 444 OE1 GLN A 32 -0.166 -2.492 -5.201 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.250 -0.528 -5.102 1.00 0.00 N ATOM 0 H GLN A 32 -0.194 -1.207 -0.338 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.660 -2.599 -2.072 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.324 -2.243 -1.811 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.692 -3.222 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.494 -0.497 -2.689 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.111 -0.601 -3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.440 0.324 -4.575 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.690 -0.675 -6.011 1.00 0.00 H new ATOM 454 N ARG A 33 -0.001 -4.718 -0.220 1.00 0.00 N ATOM 455 CA ARG A 33 0.128 -6.126 0.136 1.00 0.00 C ATOM 456 C ARG A 33 -1.199 -6.856 -0.044 1.00 0.00 C ATOM 457 O ARG A 33 -1.249 -7.939 -0.629 1.00 0.00 O ATOM 458 CB ARG A 33 0.608 -6.267 1.582 1.00 0.00 C ATOM 459 CG ARG A 33 2.035 -5.791 1.799 1.00 0.00 C ATOM 460 CD ARG A 33 2.670 -6.467 3.004 1.00 0.00 C ATOM 461 NE ARG A 33 1.879 -6.279 4.217 1.00 0.00 N ATOM 462 CZ ARG A 33 1.960 -7.075 5.278 1.00 0.00 C ATOM 463 NH1 ARG A 33 2.792 -8.106 5.275 1.00 0.00 N ATOM 464 NH2 ARG A 33 1.207 -6.838 6.345 1.00 0.00 N ATOM 0 H ARG A 33 0.462 -4.076 0.424 1.00 0.00 H new ATOM 0 HA ARG A 33 0.864 -6.577 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.058 -5.701 2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.533 -7.313 1.880 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.629 -5.999 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.042 -4.710 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.781 -7.533 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.672 -6.066 3.159 1.00 0.00 H new ATOM 0 HE ARG A 33 1.229 -5.494 4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.373 -8.290 4.457 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.852 -8.715 6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.566 -6.045 6.351 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.269 -7.449 7.159 1.00 0.00 H new ATOM 478 N ILE A 34 -2.272 -6.256 0.461 1.00 0.00 N ATOM 479 CA ILE A 34 -3.599 -6.849 0.355 1.00 0.00 C ATOM 480 C ILE A 34 -4.038 -6.957 -1.101 1.00 0.00 C ATOM 481 O ILE A 34 -4.782 -7.867 -1.471 1.00 0.00 O ATOM 482 CB ILE A 34 -4.645 -6.031 1.136 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.929 -4.709 0.419 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.166 -5.777 2.557 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.152 -3.989 0.942 1.00 0.00 C ATOM 0 H ILE A 34 -2.248 -5.360 0.947 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.534 -7.848 0.787 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.571 -6.604 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.062 -4.056 0.521 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.059 -4.903 -0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.916 -5.198 3.096 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.010 -6.729 3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.229 -5.222 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.292 -3.061 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.029 -4.623 0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.017 -3.763 2.000 1.00 0.00 H new ATOM 497 N HIS A 35 -3.572 -6.024 -1.925 1.00 0.00 N ATOM 498 CA HIS A 35 -3.915 -6.016 -3.343 1.00 0.00 C ATOM 499 C HIS A 35 -3.153 -7.105 -4.092 1.00 0.00 C ATOM 500 O HIS A 35 -3.752 -7.970 -4.731 1.00 0.00 O ATOM 501 CB HIS A 35 -3.608 -4.649 -3.955 1.00 0.00 C ATOM 502 CG HIS A 35 -4.655 -3.617 -3.671 1.00 0.00 C ATOM 503 ND1 HIS A 35 -6.003 -3.842 -3.855 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.547 -2.348 -3.212 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.678 -2.756 -3.523 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.818 -1.834 -3.129 1.00 0.00 N ATOM 0 H HIS A 35 -2.956 -5.264 -1.636 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.983 -6.216 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.649 -4.297 -3.574 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.501 -4.759 -5.034 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.631 -1.835 -2.958 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.751 -2.641 -3.566 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.059 -0.894 -2.815 1.00 0.00 H new