USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 24 THR OG1 : rot -90:sc= -1.24 USER MOD Set 1.2: A 27 GLN : amide:sc= -1.95 K(o=-3.2,f=-2!) USER MOD Set 2.1: A 15 CYS SG : rot 70:sc= -1.25 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.157 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.72 K(o=-2.8,f=-2.3) USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= -0.937 (180deg=-2.22!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0943 K(o=-0.094,f=-1.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : 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 Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.646 -10.136 -2.949 1.00 0.00 N ATOM 100 CA LYS A 11 -3.433 -8.924 -2.758 1.00 0.00 C ATOM 101 C LYS A 11 -3.783 -8.286 -4.099 1.00 0.00 C ATOM 102 O LYS A 11 -3.101 -8.483 -5.105 1.00 0.00 O ATOM 103 CB LYS A 11 -2.666 -7.924 -1.891 1.00 0.00 C ATOM 104 CG LYS A 11 -2.929 -8.082 -0.403 1.00 0.00 C ATOM 105 CD LYS A 11 -1.732 -7.645 0.425 1.00 0.00 C ATOM 106 CE LYS A 11 -1.658 -8.403 1.741 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.257 -8.539 2.225 1.00 0.00 N ATOM 0 HA LYS A 11 -4.359 -9.198 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.598 -8.039 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.935 -6.912 -2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.801 -7.492 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.164 -9.123 -0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.816 -7.809 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.797 -6.575 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.253 -7.884 2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.096 -9.393 1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.118 -9.489 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.400 -8.398 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.072 -7.825 2.958 1.00 0.00 H new ATOM 121 N PRO A 12 -4.871 -7.501 -4.116 1.00 0.00 N ATOM 122 CA PRO A 12 -5.334 -6.816 -5.327 1.00 0.00 C ATOM 123 C PRO A 12 -4.396 -5.692 -5.752 1.00 0.00 C ATOM 124 O PRO A 12 -4.488 -5.183 -6.869 1.00 0.00 O ATOM 125 CB PRO A 12 -6.696 -6.250 -4.915 1.00 0.00 C ATOM 126 CG PRO A 12 -6.611 -6.100 -3.435 1.00 0.00 C ATOM 127 CD PRO A 12 -5.732 -7.221 -2.954 1.00 0.00 C ATOM 0 HA PRO A 12 -5.378 -7.488 -6.184 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.890 -5.293 -5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.506 -6.921 -5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.191 -5.131 -3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.600 -6.157 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.147 -6.928 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.316 -8.095 -2.667 1.00 0.00 H new ATOM 135 N PHE A 13 -3.493 -5.310 -4.855 1.00 0.00 N ATOM 136 CA PHE A 13 -2.538 -4.245 -5.138 1.00 0.00 C ATOM 137 C PHE A 13 -1.311 -4.362 -4.238 1.00 0.00 C ATOM 138 O PHE A 13 -1.388 -4.137 -3.030 1.00 0.00 O ATOM 139 CB PHE A 13 -3.196 -2.877 -4.946 1.00 0.00 C ATOM 140 CG PHE A 13 -4.409 -2.669 -5.806 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.666 -3.037 -5.354 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.293 -2.106 -7.067 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.784 -2.847 -6.145 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.407 -1.914 -7.862 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.655 -2.284 -7.399 1.00 0.00 C ATOM 0 H PHE A 13 -3.403 -5.722 -3.926 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.218 -4.344 -6.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.479 -2.762 -3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.466 -2.098 -5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.774 -3.477 -4.374 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.320 -1.814 -7.433 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.758 -3.139 -5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.302 -1.476 -8.843 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.528 -2.133 -8.017 1.00 0.00 H new ATOM 155 N LYS A 14 -0.179 -4.717 -4.836 1.00 0.00 N ATOM 156 CA LYS A 14 1.067 -4.865 -4.092 1.00 0.00 C ATOM 157 C LYS A 14 2.200 -4.105 -4.773 1.00 0.00 C ATOM 158 O LYS A 14 2.190 -3.912 -5.989 1.00 0.00 O ATOM 159 CB LYS A 14 1.435 -6.344 -3.963 1.00 0.00 C ATOM 160 CG LYS A 14 1.177 -7.148 -5.226 1.00 0.00 C ATOM 161 CD LYS A 14 1.658 -8.582 -5.082 1.00 0.00 C ATOM 162 CE LYS A 14 1.832 -9.250 -6.437 1.00 0.00 C ATOM 163 NZ LYS A 14 0.527 -9.476 -7.117 1.00 0.00 N ATOM 0 H LYS A 14 -0.098 -4.908 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 14 0.919 -4.446 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.490 -6.426 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.867 -6.781 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.110 -7.142 -5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.683 -6.676 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.606 -8.597 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.943 -9.148 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.468 -8.629 -7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.344 -10.204 -6.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.689 -9.933 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.071 -10.089 -6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.049 -8.564 -7.263 1.00 0.00 H new ATOM 177 N CYS A 15 3.178 -3.677 -3.981 1.00 0.00 N ATOM 178 CA CYS A 15 4.320 -2.939 -4.507 1.00 0.00 C ATOM 179 C CYS A 15 5.140 -3.809 -5.456 1.00 0.00 C ATOM 180 O CYS A 15 5.224 -5.024 -5.282 1.00 0.00 O ATOM 181 CB CYS A 15 5.204 -2.441 -3.361 1.00 0.00 C ATOM 182 SG CYS A 15 6.521 -1.295 -3.882 1.00 0.00 S ATOM 0 H CYS A 15 3.202 -3.829 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 15 3.942 -2.082 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.576 -1.944 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.659 -3.300 -2.867 1.00 0.00 H new ATOM 0 HG CYS A 15 5.993 -0.163 -4.244 1.00 0.00 H new ATOM 187 N GLU A 16 5.743 -3.176 -6.458 1.00 0.00 N ATOM 188 CA GLU A 16 6.556 -3.893 -7.434 1.00 0.00 C ATOM 189 C GLU A 16 8.015 -3.947 -6.992 1.00 0.00 C ATOM 190 O GLU A 16 8.784 -4.787 -7.458 1.00 0.00 O ATOM 191 CB GLU A 16 6.451 -3.225 -8.806 1.00 0.00 C ATOM 192 CG GLU A 16 7.514 -2.168 -9.052 1.00 0.00 C ATOM 193 CD GLU A 16 7.431 -1.569 -10.442 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.318 -1.182 -10.855 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.478 -1.486 -11.117 1.00 0.00 O ATOM 0 H GLU A 16 5.684 -2.170 -6.615 1.00 0.00 H new ATOM 0 HA GLU A 16 6.178 -4.913 -7.505 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.525 -3.989 -9.579 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.466 -2.767 -8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.410 -1.375 -8.312 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.500 -2.610 -8.909 1.00 0.00 H new ATOM 202 N GLU A 17 8.389 -3.043 -6.091 1.00 0.00 N ATOM 203 CA GLU A 17 9.756 -2.987 -5.588 1.00 0.00 C ATOM 204 C GLU A 17 10.011 -4.103 -4.579 1.00 0.00 C ATOM 205 O GLU A 17 10.858 -4.970 -4.795 1.00 0.00 O ATOM 206 CB GLU A 17 10.029 -1.627 -4.941 1.00 0.00 C ATOM 207 CG GLU A 17 10.247 -0.508 -5.945 1.00 0.00 C ATOM 208 CD GLU A 17 11.642 -0.521 -6.540 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.011 -1.535 -7.167 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.365 0.484 -6.377 1.00 0.00 O ATOM 0 H GLU A 17 7.765 -2.340 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 17 10.432 -3.123 -6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.190 -1.366 -4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.909 -1.708 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.513 -0.596 -6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.073 0.451 -5.458 1.00 0.00 H new ATOM 217 N CYS A 18 9.272 -4.075 -3.475 1.00 0.00 N ATOM 218 CA CYS A 18 9.416 -5.082 -2.431 1.00 0.00 C ATOM 219 C CYS A 18 8.301 -6.120 -2.518 1.00 0.00 C ATOM 220 O CYS A 18 8.559 -7.323 -2.549 1.00 0.00 O ATOM 221 CB CYS A 18 9.407 -4.422 -1.051 1.00 0.00 C ATOM 222 SG CYS A 18 8.021 -3.269 -0.789 1.00 0.00 S ATOM 0 H CYS A 18 8.566 -3.365 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 18 10.371 -5.587 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.368 -5.200 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.345 -3.884 -0.911 1.00 0.00 H new ATOM 0 HG CYS A 18 8.098 -2.762 0.406 1.00 0.00 H new ATOM 227 N GLY A 19 7.060 -5.645 -2.558 1.00 0.00 N ATOM 228 CA GLY A 19 5.924 -6.545 -2.642 1.00 0.00 C ATOM 229 C GLY A 19 4.914 -6.307 -1.536 1.00 0.00 C ATOM 230 O GLY A 19 4.115 -7.187 -1.215 1.00 0.00 O ATOM 0 H GLY A 19 6.821 -4.654 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.436 -6.420 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.276 -7.575 -2.593 1.00 0.00 H new ATOM 234 N LYS A 20 4.950 -5.115 -0.951 1.00 0.00 N ATOM 235 CA LYS A 20 4.031 -4.763 0.125 1.00 0.00 C ATOM 236 C LYS A 20 2.609 -5.204 -0.207 1.00 0.00 C ATOM 237 O LYS A 20 2.311 -5.567 -1.344 1.00 0.00 O ATOM 238 CB LYS A 20 4.063 -3.254 0.377 1.00 0.00 C ATOM 239 CG LYS A 20 3.862 -2.876 1.835 1.00 0.00 C ATOM 240 CD LYS A 20 5.189 -2.681 2.548 1.00 0.00 C ATOM 241 CE LYS A 20 5.046 -1.756 3.747 1.00 0.00 C ATOM 242 NZ LYS A 20 4.139 -2.326 4.782 1.00 0.00 N ATOM 0 H LYS A 20 5.606 -4.376 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 20 4.352 -5.283 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.019 -2.857 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.288 -2.777 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.277 -1.959 1.897 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.289 -3.655 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.573 -3.647 2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.920 -2.267 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.028 -1.574 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.660 -0.791 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.121 -1.699 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.179 -2.413 4.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.483 -3.265 5.066 1.00 0.00 H new ATOM 256 N GLY A 21 1.734 -5.168 0.794 1.00 0.00 N ATOM 257 CA GLY A 21 0.354 -5.565 0.586 1.00 0.00 C ATOM 258 C GLY A 21 -0.619 -4.427 0.823 1.00 0.00 C ATOM 259 O GLY A 21 -0.578 -3.772 1.865 1.00 0.00 O ATOM 0 H GLY A 21 1.956 -4.871 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.235 -5.934 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.112 -6.391 1.255 1.00 0.00 H new ATOM 263 N PHE A 22 -1.496 -4.189 -0.147 1.00 0.00 N ATOM 264 CA PHE A 22 -2.482 -3.119 -0.040 1.00 0.00 C ATOM 265 C PHE A 22 -3.821 -3.554 -0.628 1.00 0.00 C ATOM 266 O PHE A 22 -3.884 -4.477 -1.441 1.00 0.00 O ATOM 267 CB PHE A 22 -1.981 -1.863 -0.756 1.00 0.00 C ATOM 268 CG PHE A 22 -0.571 -1.490 -0.398 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.260 -1.047 0.878 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.444 -1.583 -1.337 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.037 -0.704 1.210 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.742 -1.242 -1.009 1.00 0.00 C ATOM 273 CZ PHE A 22 2.039 -0.801 0.265 1.00 0.00 C ATOM 0 H PHE A 22 -1.544 -4.722 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.625 -2.894 1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.045 -2.019 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.641 -1.030 -0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.040 -0.969 1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.218 -1.926 -2.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.267 -0.360 2.208 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.524 -1.320 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.053 -0.532 0.522 1.00 0.00 H new ATOM 283 N TYR A 23 -4.889 -2.882 -0.212 1.00 0.00 N ATOM 284 CA TYR A 23 -6.227 -3.200 -0.694 1.00 0.00 C ATOM 285 C TYR A 23 -6.690 -2.180 -1.729 1.00 0.00 C ATOM 286 O TYR A 23 -7.439 -2.507 -2.651 1.00 0.00 O ATOM 287 CB TYR A 23 -7.216 -3.244 0.473 1.00 0.00 C ATOM 288 CG TYR A 23 -7.354 -4.613 1.098 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.347 -5.562 0.970 1.00 0.00 C ATOM 290 CD2 TYR A 23 -8.492 -4.959 1.816 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.470 -6.815 1.539 1.00 0.00 C ATOM 292 CE2 TYR A 23 -8.623 -6.209 2.390 1.00 0.00 C ATOM 293 CZ TYR A 23 -7.609 -7.133 2.248 1.00 0.00 C ATOM 294 OH TYR A 23 -7.735 -8.380 2.817 1.00 0.00 O ATOM 0 H TYR A 23 -4.854 -2.114 0.458 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.191 -4.181 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.895 -2.536 1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.194 -2.914 0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.453 -5.316 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.288 -4.238 1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.678 -7.541 1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.514 -6.461 2.946 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.596 -8.442 3.282 1.00 0.00 H new ATOM 304 N THR A 24 -6.238 -0.939 -1.571 1.00 0.00 N ATOM 305 CA THR A 24 -6.605 0.131 -2.490 1.00 0.00 C ATOM 306 C THR A 24 -5.417 0.548 -3.350 1.00 0.00 C ATOM 307 O THR A 24 -4.277 0.554 -2.889 1.00 0.00 O ATOM 308 CB THR A 24 -7.135 1.363 -1.734 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.130 1.862 -0.845 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.390 1.017 -0.947 1.00 0.00 C ATOM 0 H THR A 24 -5.617 -0.651 -0.815 1.00 0.00 H new ATOM 0 HA THR A 24 -7.395 -0.260 -3.131 1.00 0.00 H new ATOM 0 HB THR A 24 -7.385 2.131 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.221 1.428 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.746 1.903 -0.421 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.163 0.666 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.162 0.234 -0.224 1.00 0.00 H new ATOM 318 N ASN A 25 -5.693 0.898 -4.602 1.00 0.00 N ATOM 319 CA ASN A 25 -4.646 1.317 -5.527 1.00 0.00 C ATOM 320 C ASN A 25 -3.924 2.556 -5.006 1.00 0.00 C ATOM 321 O ASN A 25 -2.696 2.589 -4.937 1.00 0.00 O ATOM 322 CB ASN A 25 -5.240 1.602 -6.908 1.00 0.00 C ATOM 323 CG ASN A 25 -4.177 1.705 -7.984 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.982 1.752 -7.690 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.608 1.740 -9.240 1.00 0.00 N ATOM 0 H ASN A 25 -6.632 0.900 -4.999 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.923 0.505 -5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.942 0.810 -7.169 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.808 2.532 -6.872 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.939 1.808 -10.007 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.608 1.698 -9.437 1.00 0.00 H new ATOM 332 N SER A 26 -4.697 3.574 -4.639 1.00 0.00 N ATOM 333 CA SER A 26 -4.132 4.817 -4.127 1.00 0.00 C ATOM 334 C SER A 26 -3.011 4.534 -3.131 1.00 0.00 C ATOM 335 O SER A 26 -1.923 5.101 -3.229 1.00 0.00 O ATOM 336 CB SER A 26 -5.221 5.660 -3.461 1.00 0.00 C ATOM 337 OG SER A 26 -5.838 6.528 -4.396 1.00 0.00 O ATOM 0 H SER A 26 -5.716 3.562 -4.687 1.00 0.00 H new ATOM 0 HA SER A 26 -3.716 5.372 -4.968 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.971 5.006 -3.018 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.788 6.244 -2.649 1.00 0.00 H new ATOM 0 HG SER A 26 -6.531 7.054 -3.946 1.00 0.00 H new ATOM 343 N GLN A 27 -3.287 3.655 -2.173 1.00 0.00 N ATOM 344 CA GLN A 27 -2.302 3.298 -1.159 1.00 0.00 C ATOM 345 C GLN A 27 -1.068 2.667 -1.795 1.00 0.00 C ATOM 346 O GLN A 27 0.060 3.079 -1.526 1.00 0.00 O ATOM 347 CB GLN A 27 -2.915 2.334 -0.141 1.00 0.00 C ATOM 348 CG GLN A 27 -3.593 3.032 1.027 1.00 0.00 C ATOM 349 CD GLN A 27 -4.613 4.060 0.579 1.00 0.00 C ATOM 350 OE1 GLN A 27 -4.265 5.070 -0.034 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.880 3.809 0.884 1.00 0.00 N ATOM 0 H GLN A 27 -4.183 3.178 -2.078 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.997 4.211 -0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.643 1.700 -0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.133 1.678 0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.084 2.288 1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.837 3.520 1.642 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.123 2.959 1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.610 4.466 0.609 1.00 0.00 H new ATOM 360 N CYS A 28 -1.291 1.667 -2.641 1.00 0.00 N ATOM 361 CA CYS A 28 -0.196 0.978 -3.315 1.00 0.00 C ATOM 362 C CYS A 28 0.772 1.978 -3.940 1.00 0.00 C ATOM 363 O CYS A 28 1.989 1.825 -3.839 1.00 0.00 O ATOM 364 CB CYS A 28 -0.743 0.039 -4.391 1.00 0.00 C ATOM 365 SG CYS A 28 0.534 -0.775 -5.379 1.00 0.00 S ATOM 0 H CYS A 28 -2.219 1.316 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 28 0.345 0.392 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.359 -0.723 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.395 0.606 -5.055 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.027 -1.549 -6.260 1.00 0.00 H new ATOM 371 N TYR A 29 0.223 2.999 -4.587 1.00 0.00 N ATOM 372 CA TYR A 29 1.038 4.022 -5.233 1.00 0.00 C ATOM 373 C TYR A 29 1.800 4.844 -4.198 1.00 0.00 C ATOM 374 O TYR A 29 2.999 5.084 -4.340 1.00 0.00 O ATOM 375 CB TYR A 29 0.160 4.941 -6.085 1.00 0.00 C ATOM 376 CG TYR A 29 0.905 5.610 -7.217 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.033 6.384 -6.972 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.482 5.469 -8.533 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.716 6.998 -8.003 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.160 6.078 -9.571 1.00 0.00 C ATOM 381 CZ TYR A 29 2.276 6.842 -9.301 1.00 0.00 C ATOM 382 OH TYR A 29 2.955 7.451 -10.332 1.00 0.00 O ATOM 0 H TYR A 29 -0.783 3.141 -4.679 1.00 0.00 H new ATOM 0 HA TYR A 29 1.761 3.522 -5.877 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.666 4.361 -6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.277 5.708 -5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.381 6.507 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.392 4.873 -8.748 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.590 7.597 -7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.818 5.957 -10.588 1.00 0.00 H new ATOM 0 HH TYR A 29 2.516 7.240 -11.182 1.00 0.00 H new ATOM 392 N SER A 30 1.094 5.273 -3.156 1.00 0.00 N ATOM 393 CA SER A 30 1.702 6.072 -2.098 1.00 0.00 C ATOM 394 C SER A 30 3.021 5.455 -1.642 1.00 0.00 C ATOM 395 O SER A 30 4.069 6.101 -1.684 1.00 0.00 O ATOM 396 CB SER A 30 0.746 6.195 -0.910 1.00 0.00 C ATOM 397 OG SER A 30 1.143 7.242 -0.042 1.00 0.00 O ATOM 0 H SER A 30 0.101 5.081 -3.022 1.00 0.00 H new ATOM 0 HA SER A 30 1.904 7.066 -2.497 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.265 6.382 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.720 5.254 -0.361 1.00 0.00 H new ATOM 0 HG SER A 30 0.515 7.301 0.708 1.00 0.00 H new ATOM 403 N HIS A 31 2.962 4.201 -1.206 1.00 0.00 N ATOM 404 CA HIS A 31 4.151 3.496 -0.742 1.00 0.00 C ATOM 405 C HIS A 31 5.230 3.482 -1.821 1.00 0.00 C ATOM 406 O HIS A 31 6.372 3.868 -1.574 1.00 0.00 O ATOM 407 CB HIS A 31 3.797 2.064 -0.341 1.00 0.00 C ATOM 408 CG HIS A 31 4.976 1.141 -0.311 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.648 0.815 0.848 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.602 0.471 -1.308 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.637 -0.013 0.563 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.630 -0.238 -0.738 1.00 0.00 N ATOM 0 H HIS A 31 2.103 3.652 -1.164 1.00 0.00 H new ATOM 0 HA HIS A 31 4.539 4.024 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.331 2.076 0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.057 1.672 -1.039 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.341 0.491 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.333 -0.434 1.273 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.283 -0.841 -1.239 1.00 0.00 H new ATOM 420 N GLN A 32 4.859 3.035 -3.017 1.00 0.00 N ATOM 421 CA GLN A 32 5.796 2.971 -4.132 1.00 0.00 C ATOM 422 C GLN A 32 6.750 4.160 -4.111 1.00 0.00 C ATOM 423 O GLN A 32 7.969 3.992 -4.149 1.00 0.00 O ATOM 424 CB GLN A 32 5.039 2.932 -5.460 1.00 0.00 C ATOM 425 CG GLN A 32 5.769 2.172 -6.555 1.00 0.00 C ATOM 426 CD GLN A 32 4.985 2.120 -7.852 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.758 3.145 -8.495 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.568 0.922 -8.244 1.00 0.00 N ATOM 0 H GLN A 32 3.917 2.712 -3.238 1.00 0.00 H new ATOM 0 HA GLN A 32 6.382 2.058 -4.029 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.064 2.473 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.859 3.953 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.735 2.643 -6.737 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.969 1.156 -6.215 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.779 0.099 -7.680 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.037 0.825 -9.109 1.00 0.00 H new