USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 -170:sc= -0.0815 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.391 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 164:sc= -0.673 (180deg=-1.26) USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.181 K(o=-2.3,f=-4.5) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.13! C(o=-2.3!,f=-6.5!) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.443) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0902) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0361 X(o=-0.036,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0254 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00158 USER MOD Single : A 27 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 30 GLN : amide:sc= -5.36 X(o=-5.4,f=-5.6!) USER MOD Single : A 32 GLN : amide:sc= -0.013 K(o=-0.013,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.749 -10.577 3.524 1.00 0.00 N ATOM 103 CA LYS A 11 -11.318 -9.254 3.300 1.00 0.00 C ATOM 104 C LYS A 11 -10.897 -8.703 1.942 1.00 0.00 C ATOM 105 O LYS A 11 -9.775 -8.915 1.480 1.00 0.00 O ATOM 106 CB LYS A 11 -10.883 -8.294 4.409 1.00 0.00 C ATOM 107 CG LYS A 11 -11.216 -8.787 5.807 1.00 0.00 C ATOM 108 CD LYS A 11 -10.312 -8.154 6.852 1.00 0.00 C ATOM 109 CE LYS A 11 -10.664 -8.628 8.253 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.297 -7.622 9.288 1.00 0.00 N ATOM 0 HA LYS A 11 -12.404 -9.347 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.807 -8.132 4.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.362 -7.328 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.256 -8.556 6.037 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.114 -9.872 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.273 -8.401 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.399 -7.069 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.733 -8.833 8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.148 -9.566 8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.246 -8.084 10.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.372 -7.207 9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.017 -6.872 9.313 1.00 0.00 H new ATOM 124 N PRO A 12 -11.815 -7.978 1.285 1.00 0.00 N ATOM 125 CA PRO A 12 -11.560 -7.380 -0.029 1.00 0.00 C ATOM 126 C PRO A 12 -10.560 -6.231 0.042 1.00 0.00 C ATOM 127 O PRO A 12 -10.179 -5.663 -0.982 1.00 0.00 O ATOM 128 CB PRO A 12 -12.936 -6.866 -0.457 1.00 0.00 C ATOM 129 CG PRO A 12 -13.670 -6.637 0.819 1.00 0.00 C ATOM 130 CD PRO A 12 -13.172 -7.686 1.776 1.00 0.00 C ATOM 0 HA PRO A 12 -11.122 -8.095 -0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.852 -5.946 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.452 -7.592 -1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.480 -5.635 1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.746 -6.723 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.158 -7.319 2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.804 -8.574 1.763 1.00 0.00 H new ATOM 138 N TYR A 13 -10.137 -5.894 1.255 1.00 0.00 N ATOM 139 CA TYR A 13 -9.182 -4.811 1.458 1.00 0.00 C ATOM 140 C TYR A 13 -7.906 -5.327 2.115 1.00 0.00 C ATOM 141 O TYR A 13 -7.925 -5.791 3.255 1.00 0.00 O ATOM 142 CB TYR A 13 -9.804 -3.710 2.320 1.00 0.00 C ATOM 143 CG TYR A 13 -11.265 -3.460 2.021 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.695 -3.195 0.727 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.215 -3.490 3.034 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.028 -2.965 0.451 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.552 -3.263 2.767 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.953 -3.001 1.474 1.00 0.00 C ATOM 149 OH TYR A 13 -15.283 -2.774 1.202 1.00 0.00 O ATOM 0 H TYR A 13 -10.440 -6.355 2.113 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.925 -4.398 0.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.698 -3.979 3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.248 -2.785 2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.974 -3.168 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.904 -3.694 4.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.345 -2.758 -0.560 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.278 -3.291 3.566 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.802 -2.836 2.031 1.00 0.00 H new ATOM 159 N GLU A 14 -6.797 -5.241 1.387 1.00 0.00 N ATOM 160 CA GLU A 14 -5.510 -5.699 1.899 1.00 0.00 C ATOM 161 C GLU A 14 -4.396 -4.728 1.517 1.00 0.00 C ATOM 162 O GLU A 14 -4.429 -4.117 0.448 1.00 0.00 O ATOM 163 CB GLU A 14 -5.191 -7.095 1.362 1.00 0.00 C ATOM 164 CG GLU A 14 -4.266 -7.897 2.262 1.00 0.00 C ATOM 165 CD GLU A 14 -3.743 -9.153 1.593 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.485 -9.746 0.782 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.592 -9.542 1.880 1.00 0.00 O ATOM 0 H GLU A 14 -6.764 -4.859 0.442 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.574 -5.742 2.986 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.122 -7.646 1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.734 -7.000 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.424 -7.272 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.799 -8.170 3.173 1.00 0.00 H new ATOM 174 N CYS A 15 -3.411 -4.591 2.398 1.00 0.00 N ATOM 175 CA CYS A 15 -2.287 -3.695 2.156 1.00 0.00 C ATOM 176 C CYS A 15 -1.274 -4.336 1.212 1.00 0.00 C ATOM 177 O CYS A 15 -0.649 -5.343 1.544 1.00 0.00 O ATOM 178 CB CYS A 15 -1.608 -3.327 3.477 1.00 0.00 C ATOM 179 SG CYS A 15 -0.667 -1.768 3.419 1.00 0.00 S ATOM 0 H CYS A 15 -3.369 -5.090 3.287 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.671 -2.789 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.367 -3.252 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.935 -4.135 3.765 1.00 0.00 H new ATOM 0 HG CYS A 15 0.038 -1.646 4.505 1.00 0.00 H new ATOM 184 N LYS A 16 -1.117 -3.745 0.032 1.00 0.00 N ATOM 185 CA LYS A 16 -0.180 -4.255 -0.961 1.00 0.00 C ATOM 186 C LYS A 16 1.243 -3.799 -0.652 1.00 0.00 C ATOM 187 O LYS A 16 2.181 -4.128 -1.378 1.00 0.00 O ATOM 188 CB LYS A 16 -0.583 -3.788 -2.361 1.00 0.00 C ATOM 189 CG LYS A 16 -0.624 -2.277 -2.510 1.00 0.00 C ATOM 190 CD LYS A 16 0.723 -1.722 -2.941 1.00 0.00 C ATOM 191 CE LYS A 16 0.694 -0.205 -3.047 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.208 0.257 -4.138 1.00 0.00 N ATOM 0 H LYS A 16 -1.627 -2.911 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.210 -5.344 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.119 -4.197 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.565 -4.195 -2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.383 -2.003 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.918 -1.825 -1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.487 -2.023 -2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.002 -2.150 -3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.364 0.219 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.703 0.166 -3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.086 1.280 -4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.027 -0.245 -5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.196 0.059 -3.879 1.00 0.00 H new ATOM 206 N GLU A 17 1.395 -3.042 0.430 1.00 0.00 N ATOM 207 CA GLU A 17 2.704 -2.542 0.834 1.00 0.00 C ATOM 208 C GLU A 17 3.379 -3.509 1.803 1.00 0.00 C ATOM 209 O GLU A 17 4.580 -3.763 1.707 1.00 0.00 O ATOM 210 CB GLU A 17 2.569 -1.163 1.483 1.00 0.00 C ATOM 211 CG GLU A 17 1.767 -0.176 0.653 1.00 0.00 C ATOM 212 CD GLU A 17 2.209 1.259 0.864 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.425 1.487 1.033 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.338 2.154 0.861 1.00 0.00 O ATOM 0 H GLU A 17 0.629 -2.762 1.042 1.00 0.00 H new ATOM 0 HA GLU A 17 3.324 -2.456 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.095 -1.275 2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.564 -0.754 1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.865 -0.431 -0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.711 -0.268 0.907 1.00 0.00 H new ATOM 221 N CYS A 18 2.599 -4.043 2.737 1.00 0.00 N ATOM 222 CA CYS A 18 3.120 -4.981 3.724 1.00 0.00 C ATOM 223 C CYS A 18 2.292 -6.262 3.748 1.00 0.00 C ATOM 224 O CYS A 18 2.827 -7.357 3.918 1.00 0.00 O ATOM 225 CB CYS A 18 3.127 -4.339 5.113 1.00 0.00 C ATOM 226 SG CYS A 18 1.468 -4.081 5.821 1.00 0.00 S ATOM 0 H CYS A 18 1.603 -3.842 2.831 1.00 0.00 H new ATOM 0 HA CYS A 18 4.142 -5.236 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.705 -4.968 5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.639 -3.379 5.055 1.00 0.00 H new ATOM 0 HG CYS A 18 1.578 -3.535 6.996 1.00 0.00 H new ATOM 231 N GLY A 19 0.982 -6.117 3.575 1.00 0.00 N ATOM 232 CA GLY A 19 0.100 -7.270 3.580 1.00 0.00 C ATOM 233 C GLY A 19 -0.772 -7.327 4.818 1.00 0.00 C ATOM 234 O GLY A 19 -0.594 -8.195 5.674 1.00 0.00 O ATOM 0 H GLY A 19 0.515 -5.221 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.534 -7.243 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.696 -8.180 3.517 1.00 0.00 H new ATOM 238 N LYS A 20 -1.719 -6.400 4.916 1.00 0.00 N ATOM 239 CA LYS A 20 -2.624 -6.348 6.058 1.00 0.00 C ATOM 240 C LYS A 20 -4.066 -6.154 5.602 1.00 0.00 C ATOM 241 O LYS A 20 -4.378 -5.204 4.885 1.00 0.00 O ATOM 242 CB LYS A 20 -2.220 -5.213 7.003 1.00 0.00 C ATOM 243 CG LYS A 20 -2.642 -5.442 8.444 1.00 0.00 C ATOM 244 CD LYS A 20 -1.724 -4.720 9.415 1.00 0.00 C ATOM 245 CE LYS A 20 -0.549 -5.595 9.827 1.00 0.00 C ATOM 246 NZ LYS A 20 0.419 -5.784 8.711 1.00 0.00 N ATOM 0 H LYS A 20 -1.880 -5.674 4.218 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.554 -7.298 6.588 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.138 -5.088 6.966 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.661 -4.282 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.666 -5.095 8.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.635 -6.510 8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.353 -3.804 8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.288 -4.426 10.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.039 -5.142 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.917 -6.566 10.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.318 -6.144 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.032 -6.466 8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.583 -4.874 8.236 1.00 0.00 H new ATOM 260 N ALA A 21 -4.942 -7.061 6.023 1.00 0.00 N ATOM 261 CA ALA A 21 -6.352 -6.987 5.660 1.00 0.00 C ATOM 262 C ALA A 21 -7.157 -6.258 6.730 1.00 0.00 C ATOM 263 O ALA A 21 -6.981 -6.497 7.925 1.00 0.00 O ATOM 264 CB ALA A 21 -6.912 -8.384 5.436 1.00 0.00 C ATOM 0 H ALA A 21 -4.700 -7.855 6.616 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.434 -6.421 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.966 -8.315 5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.362 -8.872 4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.810 -8.968 6.351 1.00 0.00 H new ATOM 270 N PHE A 22 -8.040 -5.365 6.294 1.00 0.00 N ATOM 271 CA PHE A 22 -8.871 -4.599 7.215 1.00 0.00 C ATOM 272 C PHE A 22 -10.348 -4.731 6.854 1.00 0.00 C ATOM 273 O PHE A 22 -10.709 -4.768 5.678 1.00 0.00 O ATOM 274 CB PHE A 22 -8.461 -3.125 7.200 1.00 0.00 C ATOM 275 CG PHE A 22 -7.015 -2.901 7.540 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.038 -2.983 6.561 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.633 -2.610 8.840 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.707 -2.777 6.871 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.304 -2.403 9.156 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.339 -2.488 8.171 1.00 0.00 C ATOM 0 H PHE A 22 -8.198 -5.154 5.309 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.723 -5.000 8.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.662 -2.710 6.212 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.082 -2.576 7.908 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.320 -3.211 5.544 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.383 -2.544 9.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.956 -2.842 6.098 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.020 -2.175 10.173 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.299 -2.329 8.417 1.00 0.00 H new ATOM 290 N SER A 23 -11.196 -4.803 7.874 1.00 0.00 N ATOM 291 CA SER A 23 -12.633 -4.936 7.666 1.00 0.00 C ATOM 292 C SER A 23 -13.184 -3.738 6.898 1.00 0.00 C ATOM 293 O SER A 23 -14.057 -3.884 6.043 1.00 0.00 O ATOM 294 CB SER A 23 -13.355 -5.071 9.008 1.00 0.00 C ATOM 295 OG SER A 23 -13.094 -3.955 9.841 1.00 0.00 O ATOM 0 H SER A 23 -10.913 -4.771 8.853 1.00 0.00 H new ATOM 0 HA SER A 23 -12.807 -5.836 7.076 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.428 -5.160 8.840 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.033 -5.985 9.507 1.00 0.00 H new ATOM 0 HG SER A 23 -13.568 -4.064 10.692 1.00 0.00 H new ATOM 301 N GLN A 24 -12.666 -2.554 7.210 1.00 0.00 N ATOM 302 CA GLN A 24 -13.106 -1.330 6.551 1.00 0.00 C ATOM 303 C GLN A 24 -11.989 -0.740 5.698 1.00 0.00 C ATOM 304 O GLN A 24 -10.826 -0.719 6.105 1.00 0.00 O ATOM 305 CB GLN A 24 -13.569 -0.305 7.587 1.00 0.00 C ATOM 306 CG GLN A 24 -14.937 -0.610 8.176 1.00 0.00 C ATOM 307 CD GLN A 24 -15.659 0.636 8.650 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.843 0.824 8.372 1.00 0.00 O ATOM 309 NE2 GLN A 24 -14.948 1.494 9.372 1.00 0.00 N ATOM 0 H GLN A 24 -11.941 -2.417 7.915 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.943 -1.579 5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.837 -0.260 8.394 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.594 0.681 7.124 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.546 -1.116 7.427 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.823 -1.300 9.012 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.969 1.298 9.579 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.381 2.349 9.720 1.00 0.00 H new ATOM 318 N THR A 25 -12.347 -0.260 4.511 1.00 0.00 N ATOM 319 CA THR A 25 -11.374 0.330 3.599 1.00 0.00 C ATOM 320 C THR A 25 -10.618 1.473 4.267 1.00 0.00 C ATOM 321 O THR A 25 -9.397 1.577 4.146 1.00 0.00 O ATOM 322 CB THR A 25 -12.051 0.855 2.319 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.030 1.845 2.654 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.712 -0.280 1.551 1.00 0.00 C ATOM 0 H THR A 25 -13.304 -0.268 4.158 1.00 0.00 H new ATOM 0 HA THR A 25 -10.671 -0.459 3.332 1.00 0.00 H new ATOM 0 HB THR A 25 -11.284 1.302 1.686 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.455 2.175 1.835 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.183 0.116 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.959 -1.017 1.272 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.468 -0.752 2.179 1.00 0.00 H new ATOM 332 N THR A 26 -11.351 2.329 4.972 1.00 0.00 N ATOM 333 CA THR A 26 -10.749 3.465 5.659 1.00 0.00 C ATOM 334 C THR A 26 -9.541 3.033 6.482 1.00 0.00 C ATOM 335 O THR A 26 -8.430 3.523 6.278 1.00 0.00 O ATOM 336 CB THR A 26 -11.763 4.164 6.583 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.505 3.189 7.324 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.720 5.032 5.779 1.00 0.00 C ATOM 0 H THR A 26 -12.362 2.257 5.082 1.00 0.00 H new ATOM 0 HA THR A 26 -10.428 4.166 4.889 1.00 0.00 H new ATOM 0 HB THR A 26 -11.211 4.802 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.146 3.642 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.427 5.515 6.453 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.155 5.792 5.239 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.264 4.411 5.068 1.00 0.00 H new ATOM 346 N HIS A 27 -9.765 2.111 7.414 1.00 0.00 N ATOM 347 CA HIS A 27 -8.694 1.612 8.268 1.00 0.00 C ATOM 348 C HIS A 27 -7.436 1.328 7.453 1.00 0.00 C ATOM 349 O HIS A 27 -6.333 1.718 7.838 1.00 0.00 O ATOM 350 CB HIS A 27 -9.142 0.343 8.995 1.00 0.00 C ATOM 351 CG HIS A 27 -8.465 0.138 10.315 1.00 0.00 C ATOM 352 ND1 HIS A 27 -8.967 -0.687 11.298 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.316 0.656 10.811 1.00 0.00 C ATOM 354 CE1 HIS A 27 -8.158 -0.667 12.343 1.00 0.00 C ATOM 355 NE2 HIS A 27 -7.148 0.140 12.072 1.00 0.00 N ATOM 0 H HIS A 27 -10.678 1.695 7.596 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.462 2.381 9.004 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.220 0.385 9.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.946 -0.519 8.358 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.655 1.346 10.308 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.299 -1.217 13.262 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.370 0.346 12.698 1.00 0.00 H new ATOM 363 N LEU A 28 -7.609 0.647 6.325 1.00 0.00 N ATOM 364 CA LEU A 28 -6.488 0.311 5.455 1.00 0.00 C ATOM 365 C LEU A 28 -5.756 1.568 4.999 1.00 0.00 C ATOM 366 O LEU A 28 -4.532 1.658 5.101 1.00 0.00 O ATOM 367 CB LEU A 28 -6.979 -0.477 4.239 1.00 0.00 C ATOM 368 CG LEU A 28 -5.995 -0.597 3.075 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.747 -1.352 3.507 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.653 -1.287 1.889 1.00 0.00 C ATOM 0 H LEU A 28 -8.515 0.317 5.992 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.792 -0.306 6.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.248 -1.481 4.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.891 -0.007 3.871 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.701 0.407 2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.058 -1.428 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.264 -0.818 4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.024 -2.352 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.938 -1.364 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.977 -2.286 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.516 -0.707 1.564 1.00 0.00 H new ATOM 382 N ILE A 29 -6.513 2.538 4.497 1.00 0.00 N ATOM 383 CA ILE A 29 -5.936 3.792 4.028 1.00 0.00 C ATOM 384 C ILE A 29 -5.181 4.502 5.147 1.00 0.00 C ATOM 385 O ILE A 29 -4.066 4.982 4.948 1.00 0.00 O ATOM 386 CB ILE A 29 -7.019 4.737 3.474 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.813 4.044 2.366 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.387 6.021 2.958 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.211 4.596 2.188 1.00 0.00 C ATOM 0 H ILE A 29 -7.527 2.480 4.405 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.241 3.540 3.227 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.706 4.992 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.270 4.141 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.877 2.979 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.165 6.679 2.570 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.862 6.521 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.681 5.785 2.162 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.715 4.057 1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.771 4.474 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.155 5.655 1.935 1.00 0.00 H new ATOM 401 N GLN A 30 -5.797 4.563 6.323 1.00 0.00 N ATOM 402 CA GLN A 30 -5.182 5.213 7.474 1.00 0.00 C ATOM 403 C GLN A 30 -3.903 4.492 7.887 1.00 0.00 C ATOM 404 O GLN A 30 -3.012 5.087 8.495 1.00 0.00 O ATOM 405 CB GLN A 30 -6.161 5.252 8.648 1.00 0.00 C ATOM 406 CG GLN A 30 -7.249 6.303 8.498 1.00 0.00 C ATOM 407 CD GLN A 30 -7.816 6.361 7.093 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.146 6.803 6.159 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.056 5.913 6.936 1.00 0.00 N ATOM 0 H GLN A 30 -6.721 4.170 6.504 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.927 6.234 7.189 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.626 4.272 8.755 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.606 5.444 9.567 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.054 6.090 9.202 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.844 7.280 8.763 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.574 5.555 7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.490 5.926 6.013 1.00 0.00 H new ATOM 418 N HIS A 31 -3.818 3.209 7.553 1.00 0.00 N ATOM 419 CA HIS A 31 -2.647 2.406 7.890 1.00 0.00 C ATOM 420 C HIS A 31 -1.498 2.694 6.929 1.00 0.00 C ATOM 421 O HIS A 31 -0.328 2.593 7.299 1.00 0.00 O ATOM 422 CB HIS A 31 -2.996 0.918 7.856 1.00 0.00 C ATOM 423 CG HIS A 31 -1.801 0.026 7.715 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.953 -0.268 8.762 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.314 -0.639 6.641 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.004 -1.073 8.338 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.193 -1.315 7.054 1.00 0.00 N ATOM 0 H HIS A 31 -4.546 2.702 7.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.330 2.673 8.898 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.528 0.657 8.771 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.678 0.732 7.026 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.730 -0.638 5.644 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.811 -1.467 8.939 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.393 -1.908 6.466 1.00 0.00 H new ATOM 435 N GLN A 32 -1.839 3.051 5.695 1.00 0.00 N ATOM 436 CA GLN A 32 -0.835 3.351 4.681 1.00 0.00 C ATOM 437 C GLN A 32 0.015 4.548 5.095 1.00 0.00 C ATOM 438 O GLN A 32 1.038 4.839 4.476 1.00 0.00 O ATOM 439 CB GLN A 32 -1.506 3.627 3.335 1.00 0.00 C ATOM 440 CG GLN A 32 -2.374 2.481 2.841 1.00 0.00 C ATOM 441 CD GLN A 32 -2.473 2.434 1.329 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.095 3.382 0.640 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.982 1.326 0.803 1.00 0.00 N ATOM 0 H GLN A 32 -2.803 3.140 5.373 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.183 2.483 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.118 4.525 3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.737 3.836 2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.965 1.538 3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.374 2.579 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.283 0.564 1.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.072 1.237 -0.209 1.00 0.00 H new ATOM 452 N ARG A 33 -0.417 5.240 6.144 1.00 0.00 N ATOM 453 CA ARG A 33 0.303 6.407 6.639 1.00 0.00 C ATOM 454 C ARG A 33 1.649 6.003 7.234 1.00 0.00 C ATOM 455 O ARG A 33 2.596 6.789 7.243 1.00 0.00 O ATOM 456 CB ARG A 33 -0.532 7.140 7.690 1.00 0.00 C ATOM 457 CG ARG A 33 -1.818 7.735 7.140 1.00 0.00 C ATOM 458 CD ARG A 33 -2.507 8.619 8.169 1.00 0.00 C ATOM 459 NE ARG A 33 -3.689 9.278 7.619 1.00 0.00 N ATOM 460 CZ ARG A 33 -4.492 10.061 8.331 1.00 0.00 C ATOM 461 NH1 ARG A 33 -4.241 10.280 9.615 1.00 0.00 N ATOM 462 NH2 ARG A 33 -5.548 10.626 7.760 1.00 0.00 N ATOM 0 H ARG A 33 -1.262 5.013 6.668 1.00 0.00 H new ATOM 0 HA ARG A 33 0.483 7.076 5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.777 6.447 8.495 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.069 7.937 8.128 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.597 8.319 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.492 6.933 6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.795 8.016 9.030 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.806 9.372 8.528 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.910 9.129 6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.430 9.847 10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.859 10.882 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.744 10.459 6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.164 11.227 8.308 1.00 0.00 H new ATOM 476 N VAL A 34 1.725 4.772 7.730 1.00 0.00 N ATOM 477 CA VAL A 34 2.955 4.264 8.327 1.00 0.00 C ATOM 478 C VAL A 34 3.957 3.852 7.254 1.00 0.00 C ATOM 479 O VAL A 34 5.154 3.736 7.519 1.00 0.00 O ATOM 480 CB VAL A 34 2.677 3.057 9.243 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.544 3.370 10.209 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.356 1.822 8.415 1.00 0.00 C ATOM 0 H VAL A 34 0.950 4.109 7.730 1.00 0.00 H new ATOM 0 HA VAL A 34 3.376 5.074 8.922 1.00 0.00 H new ATOM 0 HB VAL A 34 3.574 2.852 9.826 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.362 2.506 10.848 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.818 4.226 10.826 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.640 3.602 9.646 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.162 0.979 9.079 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.474 2.013 7.804 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.202 1.588 7.768 1.00 0.00 H new ATOM 492 N HIS A 35 3.460 3.634 6.040 1.00 0.00 N ATOM 493 CA HIS A 35 4.312 3.236 4.925 1.00 0.00 C ATOM 494 C HIS A 35 4.832 4.459 4.176 1.00 0.00 C ATOM 495 O HIS A 35 5.813 4.377 3.435 1.00 0.00 O ATOM 496 CB HIS A 35 3.544 2.325 3.968 1.00 0.00 C ATOM 497 CG HIS A 35 3.318 0.945 4.505 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.312 0.197 5.100 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.203 0.179 4.537 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.819 -0.970 5.473 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.541 -1.006 5.143 1.00 0.00 N ATOM 0 H HIS A 35 2.472 3.726 5.804 1.00 0.00 H new ATOM 0 HA HIS A 35 5.164 2.689 5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.580 2.780 3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.092 2.255 3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.229 0.449 4.157 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.368 -1.760 5.964 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.907 -1.787 5.311 1.00 0.00 H new