USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 159 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 28 CYS SG : rot -72:sc= 0.827 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.717 K(o=1.5,f=-1.1) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.156 USER MOD Set 2.2: A 27 GLN : amide:sc= -2.13 K(o=-2,f=-8.8!) USER MOD Set 3.1: A 15 CYS SG : rot 169:sc= -1.12 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.192 USER MOD Set 3.3: A 31 HIS : no HE2:sc= -1.42! X(o=-2.3!,f=-2.6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -2.05! (180deg=-3.74!) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0766) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00922 K(o=-0.0092,f=-0.67) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.674 -10.117 -2.593 1.00 0.00 N ATOM 100 CA LYS A 11 -3.531 -8.944 -2.468 1.00 0.00 C ATOM 101 C LYS A 11 -3.891 -8.384 -3.841 1.00 0.00 C ATOM 102 O LYS A 11 -3.246 -8.680 -4.847 1.00 0.00 O ATOM 103 CB LYS A 11 -2.836 -7.866 -1.632 1.00 0.00 C ATOM 104 CG LYS A 11 -3.156 -7.946 -0.150 1.00 0.00 C ATOM 105 CD LYS A 11 -2.101 -7.242 0.687 1.00 0.00 C ATOM 106 CE LYS A 11 -2.514 -7.157 2.149 1.00 0.00 C ATOM 107 NZ LYS A 11 -2.048 -8.339 2.926 1.00 0.00 N ATOM 0 HA LYS A 11 -4.450 -9.248 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.758 -7.952 -1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.127 -6.884 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.131 -7.496 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.224 -8.991 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.154 -7.776 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.935 -6.238 0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.105 -6.248 2.590 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.599 -7.083 2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.349 -8.244 3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.459 -9.204 2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.010 -8.395 2.883 1.00 0.00 H new ATOM 121 N PRO A 12 -4.944 -7.554 -3.885 1.00 0.00 N ATOM 122 CA PRO A 12 -5.411 -6.934 -5.128 1.00 0.00 C ATOM 123 C PRO A 12 -4.438 -5.885 -5.654 1.00 0.00 C ATOM 124 O PRO A 12 -4.503 -5.492 -6.819 1.00 0.00 O ATOM 125 CB PRO A 12 -6.734 -6.280 -4.722 1.00 0.00 C ATOM 126 CG PRO A 12 -6.602 -6.033 -3.259 1.00 0.00 C ATOM 127 CD PRO A 12 -5.758 -7.157 -2.724 1.00 0.00 C ATOM 0 HA PRO A 12 -5.508 -7.661 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.900 -5.351 -5.267 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.580 -6.932 -4.939 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.134 -5.068 -3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.579 -6.015 -2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.137 -6.831 -1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.371 -7.982 -2.362 1.00 0.00 H new ATOM 135 N PHE A 13 -3.535 -5.435 -4.789 1.00 0.00 N ATOM 136 CA PHE A 13 -2.548 -4.430 -5.167 1.00 0.00 C ATOM 137 C PHE A 13 -1.369 -4.435 -4.198 1.00 0.00 C ATOM 138 O PHE A 13 -1.526 -4.158 -3.009 1.00 0.00 O ATOM 139 CB PHE A 13 -3.190 -3.041 -5.201 1.00 0.00 C ATOM 140 CG PHE A 13 -4.377 -2.952 -6.115 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.623 -3.394 -5.700 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.249 -2.424 -7.390 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.718 -3.314 -6.540 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.340 -2.341 -8.235 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.576 -2.785 -7.808 1.00 0.00 C ATOM 0 H PHE A 13 -3.466 -5.750 -3.821 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.178 -4.676 -6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.497 -2.767 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.443 -2.312 -5.516 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.740 -3.806 -4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.285 -2.073 -7.728 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.683 -3.665 -6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.226 -1.930 -9.227 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.431 -2.719 -8.465 1.00 0.00 H new ATOM 155 N LYS A 14 -0.187 -4.752 -4.716 1.00 0.00 N ATOM 156 CA LYS A 14 1.020 -4.793 -3.900 1.00 0.00 C ATOM 157 C LYS A 14 2.175 -4.085 -4.601 1.00 0.00 C ATOM 158 O LYS A 14 2.220 -4.015 -5.829 1.00 0.00 O ATOM 159 CB LYS A 14 1.406 -6.242 -3.595 1.00 0.00 C ATOM 160 CG LYS A 14 1.167 -7.192 -4.756 1.00 0.00 C ATOM 161 CD LYS A 14 2.397 -7.313 -5.640 1.00 0.00 C ATOM 162 CE LYS A 14 3.285 -8.468 -5.204 1.00 0.00 C ATOM 163 NZ LYS A 14 3.546 -8.444 -3.738 1.00 0.00 N ATOM 0 H LYS A 14 -0.040 -4.984 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 14 0.813 -4.274 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.460 -6.278 -3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.837 -6.587 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.895 -8.175 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.324 -6.838 -5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.089 -7.460 -6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.964 -6.383 -5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.811 -9.412 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.232 -8.422 -5.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.431 -8.952 -3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.631 -7.459 -3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.759 -8.905 -3.238 1.00 0.00 H new ATOM 177 N CYS A 15 3.109 -3.563 -3.813 1.00 0.00 N ATOM 178 CA CYS A 15 4.265 -2.862 -4.357 1.00 0.00 C ATOM 179 C CYS A 15 5.046 -3.760 -5.312 1.00 0.00 C ATOM 180 O CYS A 15 5.112 -4.974 -5.124 1.00 0.00 O ATOM 181 CB CYS A 15 5.179 -2.386 -3.226 1.00 0.00 C ATOM 182 SG CYS A 15 6.596 -1.388 -3.784 1.00 0.00 S ATOM 0 H CYS A 15 3.087 -3.613 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 15 3.904 -1.996 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.591 -1.799 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.552 -3.255 -2.684 1.00 0.00 H new ATOM 0 HG CYS A 15 7.170 -0.837 -2.756 1.00 0.00 H new ATOM 187 N GLU A 16 5.636 -3.153 -6.337 1.00 0.00 N ATOM 188 CA GLU A 16 6.412 -3.898 -7.322 1.00 0.00 C ATOM 189 C GLU A 16 7.887 -3.939 -6.934 1.00 0.00 C ATOM 190 O GLU A 16 8.622 -4.836 -7.346 1.00 0.00 O ATOM 191 CB GLU A 16 6.255 -3.269 -8.709 1.00 0.00 C ATOM 192 CG GLU A 16 7.308 -2.219 -9.023 1.00 0.00 C ATOM 193 CD GLU A 16 6.850 -1.234 -10.082 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.688 -1.649 -11.248 1.00 0.00 O ATOM 195 OE2 GLU A 16 6.655 -0.048 -9.743 1.00 0.00 O ATOM 0 H GLU A 16 5.592 -2.148 -6.507 1.00 0.00 H new ATOM 0 HA GLU A 16 6.033 -4.920 -7.349 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.302 -4.055 -9.463 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.267 -2.814 -8.783 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.559 -1.677 -8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.219 -2.713 -9.361 1.00 0.00 H new ATOM 202 N GLU A 17 8.312 -2.962 -6.139 1.00 0.00 N ATOM 203 CA GLU A 17 9.699 -2.886 -5.697 1.00 0.00 C ATOM 204 C GLU A 17 10.027 -4.027 -4.738 1.00 0.00 C ATOM 205 O GLU A 17 10.966 -4.792 -4.962 1.00 0.00 O ATOM 206 CB GLU A 17 9.969 -1.542 -5.019 1.00 0.00 C ATOM 207 CG GLU A 17 10.115 -0.386 -5.995 1.00 0.00 C ATOM 208 CD GLU A 17 11.112 -0.679 -7.099 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.161 -1.289 -6.805 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.844 -0.296 -8.258 1.00 0.00 O ATOM 0 H GLU A 17 7.716 -2.213 -5.788 1.00 0.00 H new ATOM 0 HA GLU A 17 10.339 -2.976 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.155 -1.323 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.879 -1.621 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.144 -0.163 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.430 0.505 -5.453 1.00 0.00 H new ATOM 217 N CYS A 18 9.248 -4.135 -3.667 1.00 0.00 N ATOM 218 CA CYS A 18 9.454 -5.180 -2.672 1.00 0.00 C ATOM 219 C CYS A 18 8.330 -6.211 -2.725 1.00 0.00 C ATOM 220 O CYS A 18 8.579 -7.413 -2.795 1.00 0.00 O ATOM 221 CB CYS A 18 9.537 -4.571 -1.271 1.00 0.00 C ATOM 222 SG CYS A 18 8.139 -3.481 -0.850 1.00 0.00 S ATOM 0 H CYS A 18 8.467 -3.510 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 18 10.395 -5.682 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.589 -5.377 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.464 -4.004 -1.187 1.00 0.00 H new ATOM 0 HG CYS A 18 8.298 -3.016 0.353 1.00 0.00 H new ATOM 227 N GLY A 19 7.091 -5.729 -2.689 1.00 0.00 N ATOM 228 CA GLY A 19 5.947 -6.621 -2.734 1.00 0.00 C ATOM 229 C GLY A 19 4.866 -6.227 -1.748 1.00 0.00 C ATOM 230 O GLY A 19 3.816 -6.867 -1.676 1.00 0.00 O ATOM 0 H GLY A 19 6.859 -4.737 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.532 -6.624 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.275 -7.639 -2.522 1.00 0.00 H new ATOM 234 N LYS A 20 5.121 -5.170 -0.983 1.00 0.00 N ATOM 235 CA LYS A 20 4.162 -4.690 0.005 1.00 0.00 C ATOM 236 C LYS A 20 2.731 -4.931 -0.464 1.00 0.00 C ATOM 237 O LYS A 20 2.440 -4.866 -1.658 1.00 0.00 O ATOM 238 CB LYS A 20 4.378 -3.199 0.273 1.00 0.00 C ATOM 239 CG LYS A 20 3.867 -2.745 1.629 1.00 0.00 C ATOM 240 CD LYS A 20 4.930 -2.893 2.705 1.00 0.00 C ATOM 241 CE LYS A 20 4.310 -3.154 4.069 1.00 0.00 C ATOM 242 NZ LYS A 20 3.777 -4.541 4.180 1.00 0.00 N ATOM 0 H LYS A 20 5.985 -4.629 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 20 4.321 -5.246 0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.443 -2.976 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.879 -2.622 -0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.551 -1.703 1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.988 -3.329 1.902 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.600 -3.713 2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.536 -1.988 2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.057 -2.989 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.505 -2.440 4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.598 -4.765 5.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.889 -4.616 3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.472 -5.212 3.794 1.00 0.00 H new ATOM 256 N GLY A 21 1.841 -5.208 0.484 1.00 0.00 N ATOM 257 CA GLY A 21 0.450 -5.453 0.147 1.00 0.00 C ATOM 258 C GLY A 21 -0.415 -4.221 0.325 1.00 0.00 C ATOM 259 O GLY A 21 -0.096 -3.340 1.124 1.00 0.00 O ATOM 0 H GLY A 21 2.058 -5.267 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.384 -5.793 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.064 -6.258 0.773 1.00 0.00 H new ATOM 263 N PHE A 22 -1.512 -4.157 -0.422 1.00 0.00 N ATOM 264 CA PHE A 22 -2.424 -3.022 -0.345 1.00 0.00 C ATOM 265 C PHE A 22 -3.813 -3.406 -0.846 1.00 0.00 C ATOM 266 O PHE A 22 -3.957 -4.279 -1.703 1.00 0.00 O ATOM 267 CB PHE A 22 -1.882 -1.848 -1.162 1.00 0.00 C ATOM 268 CG PHE A 22 -0.440 -1.535 -0.879 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.073 -0.905 0.299 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.548 -1.871 -1.790 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.253 -0.616 0.563 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.875 -1.585 -1.531 1.00 0.00 C ATOM 273 CZ PHE A 22 2.228 -0.956 -0.354 1.00 0.00 C ATOM 0 H PHE A 22 -1.791 -4.878 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.503 -2.722 0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.996 -2.071 -2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.485 -0.963 -0.956 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.831 -0.637 1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.278 -2.362 -2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.526 -0.125 1.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.636 -1.854 -2.249 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.264 -0.730 -0.151 1.00 0.00 H new ATOM 283 N TYR A 23 -4.833 -2.749 -0.305 1.00 0.00 N ATOM 284 CA TYR A 23 -6.211 -3.023 -0.694 1.00 0.00 C ATOM 285 C TYR A 23 -6.660 -2.083 -1.809 1.00 0.00 C ATOM 286 O TYR A 23 -7.475 -2.449 -2.657 1.00 0.00 O ATOM 287 CB TYR A 23 -7.141 -2.881 0.512 1.00 0.00 C ATOM 288 CG TYR A 23 -6.877 -3.894 1.603 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.580 -5.216 1.293 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.924 -3.529 2.943 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.338 -6.145 2.287 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.682 -4.451 3.943 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.390 -5.758 3.610 1.00 0.00 C ATOM 294 OH TYR A 23 -6.150 -6.679 4.603 1.00 0.00 O ATOM 0 H TYR A 23 -4.731 -2.023 0.404 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.260 -4.047 -1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.035 -1.878 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.174 -2.981 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.538 -5.522 0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.154 -2.507 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.109 -7.169 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.721 -4.151 4.980 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.225 -6.244 5.478 1.00 0.00 H new ATOM 304 N THR A 24 -6.120 -0.868 -1.804 1.00 0.00 N ATOM 305 CA THR A 24 -6.463 0.126 -2.813 1.00 0.00 C ATOM 306 C THR A 24 -5.231 0.562 -3.597 1.00 0.00 C ATOM 307 O THR A 24 -4.138 0.672 -3.042 1.00 0.00 O ATOM 308 CB THR A 24 -7.120 1.366 -2.179 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.847 2.525 -2.974 1.00 0.00 O ATOM 310 CG2 THR A 24 -6.610 1.585 -0.763 1.00 0.00 C ATOM 0 H THR A 24 -5.443 -0.549 -1.111 1.00 0.00 H new ATOM 0 HA THR A 24 -7.174 -0.345 -3.492 1.00 0.00 H new ATOM 0 HB THR A 24 -8.196 1.199 -2.138 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.269 3.309 -2.565 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.088 2.466 -0.336 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.845 0.713 -0.153 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.530 1.733 -0.784 1.00 0.00 H new ATOM 318 N ASN A 25 -5.414 0.810 -4.889 1.00 0.00 N ATOM 319 CA ASN A 25 -4.316 1.235 -5.749 1.00 0.00 C ATOM 320 C ASN A 25 -3.692 2.529 -5.236 1.00 0.00 C ATOM 321 O ASN A 25 -2.485 2.739 -5.356 1.00 0.00 O ATOM 322 CB ASN A 25 -4.809 1.428 -7.184 1.00 0.00 C ATOM 323 CG ASN A 25 -3.677 1.411 -8.193 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.502 1.432 -7.824 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.026 1.374 -9.474 1.00 0.00 N ATOM 0 H ASN A 25 -6.313 0.724 -5.364 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.555 0.455 -5.735 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.522 0.641 -7.429 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.343 2.376 -7.257 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.308 1.362 -10.198 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.012 1.358 -9.734 1.00 0.00 H new ATOM 332 N SER A 26 -4.523 3.394 -4.663 1.00 0.00 N ATOM 333 CA SER A 26 -4.055 4.669 -4.133 1.00 0.00 C ATOM 334 C SER A 26 -2.966 4.455 -3.086 1.00 0.00 C ATOM 335 O SER A 26 -1.925 5.110 -3.116 1.00 0.00 O ATOM 336 CB SER A 26 -5.219 5.451 -3.523 1.00 0.00 C ATOM 337 OG SER A 26 -4.820 6.762 -3.161 1.00 0.00 O ATOM 0 H SER A 26 -5.525 3.235 -4.554 1.00 0.00 H new ATOM 0 HA SER A 26 -3.634 5.244 -4.958 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.041 5.502 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.593 4.926 -2.644 1.00 0.00 H new ATOM 0 HG SER A 26 -5.583 7.241 -2.775 1.00 0.00 H new ATOM 343 N GLN A 27 -3.217 3.535 -2.160 1.00 0.00 N ATOM 344 CA GLN A 27 -2.259 3.235 -1.102 1.00 0.00 C ATOM 345 C GLN A 27 -0.978 2.643 -1.680 1.00 0.00 C ATOM 346 O GLN A 27 0.124 3.085 -1.353 1.00 0.00 O ATOM 347 CB GLN A 27 -2.872 2.265 -0.091 1.00 0.00 C ATOM 348 CG GLN A 27 -3.607 2.956 1.047 1.00 0.00 C ATOM 349 CD GLN A 27 -4.418 4.148 0.578 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.052 4.107 -0.477 1.00 0.00 O ATOM 351 NE2 GLN A 27 -4.403 5.220 1.362 1.00 0.00 N ATOM 0 H GLN A 27 -4.075 2.985 -2.121 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.010 4.168 -0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.564 1.602 -0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.082 1.639 0.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.269 2.240 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.885 3.284 1.795 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.864 5.211 2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.931 6.052 1.098 1.00 0.00 H new ATOM 360 N CYS A 28 -1.130 1.642 -2.540 1.00 0.00 N ATOM 361 CA CYS A 28 0.016 0.989 -3.162 1.00 0.00 C ATOM 362 C CYS A 28 1.004 2.019 -3.700 1.00 0.00 C ATOM 363 O CYS A 28 2.217 1.861 -3.563 1.00 0.00 O ATOM 364 CB CYS A 28 -0.447 0.069 -4.293 1.00 0.00 C ATOM 365 SG CYS A 28 0.902 -0.663 -5.249 1.00 0.00 S ATOM 0 H CYS A 28 -2.035 1.265 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 28 0.520 0.393 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.054 -0.731 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.090 0.635 -4.967 1.00 0.00 H new ATOM 0 HG CYS A 28 1.457 0.252 -5.987 1.00 0.00 H new ATOM 371 N TYR A 29 0.476 3.073 -4.312 1.00 0.00 N ATOM 372 CA TYR A 29 1.311 4.128 -4.874 1.00 0.00 C ATOM 373 C TYR A 29 1.970 4.948 -3.770 1.00 0.00 C ATOM 374 O TYR A 29 3.160 5.255 -3.834 1.00 0.00 O ATOM 375 CB TYR A 29 0.478 5.041 -5.776 1.00 0.00 C ATOM 376 CG TYR A 29 1.307 5.858 -6.741 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.231 6.787 -6.280 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.166 5.701 -8.114 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.990 7.537 -7.158 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.921 6.445 -9.000 1.00 0.00 C ATOM 381 CZ TYR A 29 2.831 7.362 -8.517 1.00 0.00 C ATOM 382 OH TYR A 29 3.586 8.106 -9.395 1.00 0.00 O ATOM 0 H TYR A 29 -0.526 3.220 -4.432 1.00 0.00 H new ATOM 0 HA TYR A 29 2.094 3.658 -5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.228 4.433 -6.341 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.109 5.716 -5.153 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.358 6.926 -5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.454 4.985 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.703 8.256 -6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.799 6.309 -10.065 1.00 0.00 H new ATOM 0 HH TYR A 29 3.354 7.861 -10.315 1.00 0.00 H new ATOM 392 N SER A 30 1.186 5.300 -2.756 1.00 0.00 N ATOM 393 CA SER A 30 1.690 6.088 -1.637 1.00 0.00 C ATOM 394 C SER A 30 3.029 5.543 -1.149 1.00 0.00 C ATOM 395 O SER A 30 3.949 6.304 -0.846 1.00 0.00 O ATOM 396 CB SER A 30 0.679 6.089 -0.489 1.00 0.00 C ATOM 397 OG SER A 30 0.939 7.146 0.419 1.00 0.00 O ATOM 0 H SER A 30 0.199 5.052 -2.686 1.00 0.00 H new ATOM 0 HA SER A 30 1.837 7.111 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.330 6.189 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.720 5.135 0.037 1.00 0.00 H new ATOM 0 HG SER A 30 0.278 7.126 1.142 1.00 0.00 H new ATOM 403 N HIS A 31 3.131 4.220 -1.075 1.00 0.00 N ATOM 404 CA HIS A 31 4.357 3.571 -0.624 1.00 0.00 C ATOM 405 C HIS A 31 5.350 3.428 -1.774 1.00 0.00 C ATOM 406 O HIS A 31 6.517 3.797 -1.647 1.00 0.00 O ATOM 407 CB HIS A 31 4.044 2.197 -0.031 1.00 0.00 C ATOM 408 CG HIS A 31 5.189 1.235 -0.111 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.955 0.884 0.980 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.695 0.547 -1.161 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.885 0.024 0.604 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.748 -0.198 -0.691 1.00 0.00 N ATOM 0 H HIS A 31 2.379 3.576 -1.322 1.00 0.00 H new ATOM 0 HA HIS A 31 4.808 4.196 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.754 2.318 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.186 1.772 -0.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.824 1.234 1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.337 0.578 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.630 -0.422 1.246 1.00 0.00 H new ATOM 420 N GLN A 32 4.878 2.889 -2.893 1.00 0.00 N ATOM 421 CA GLN A 32 5.726 2.696 -4.064 1.00 0.00 C ATOM 422 C GLN A 32 6.619 3.910 -4.295 1.00 0.00 C ATOM 423 O GLN A 32 7.836 3.781 -4.429 1.00 0.00 O ATOM 424 CB GLN A 32 4.868 2.435 -5.303 1.00 0.00 C ATOM 425 CG GLN A 32 4.583 0.962 -5.547 1.00 0.00 C ATOM 426 CD GLN A 32 3.813 0.721 -6.830 1.00 0.00 C ATOM 427 OE1 GLN A 32 2.709 1.234 -7.012 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.394 -0.064 -7.730 1.00 0.00 N ATOM 0 H GLN A 32 3.914 2.578 -3.014 1.00 0.00 H new ATOM 0 HA GLN A 32 6.362 1.830 -3.883 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.922 2.967 -5.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.371 2.849 -6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.525 0.415 -5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.016 0.562 -4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.310 -0.469 -7.538 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.924 -0.262 -8.613 1.00 0.00 H new