USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 80:sc= -0.648 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.0447 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -163:sc= 0.0939 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.6! X(o=-6.6!,f=-7) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.48 K(o=-6.6,f=-8.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0633 USER MOD Single : A 14 LYS NZ :NH3+ -129:sc= -0.459 (180deg=-2.29!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 75:sc= 0.871 USER MOD Single : A 32 HIS : no HD1:sc= -0.0256 X(o=-0.026,f=-0.0029) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -8:sc= 0.24 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.960 -6.700 -0.771 1.00 0.00 N ATOM 103 CA LYS A 11 -6.397 -5.312 -0.673 1.00 0.00 C ATOM 104 C LYS A 11 -6.825 -4.779 -2.037 1.00 0.00 C ATOM 105 O LYS A 11 -6.297 -5.172 -3.077 1.00 0.00 O ATOM 106 CB LYS A 11 -5.274 -4.442 -0.103 1.00 0.00 C ATOM 107 CG LYS A 11 -4.696 -4.970 1.198 1.00 0.00 C ATOM 108 CD LYS A 11 -5.530 -4.541 2.394 1.00 0.00 C ATOM 109 CE LYS A 11 -5.053 -3.212 2.959 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.329 -3.098 4.417 1.00 0.00 N ATOM 0 HA LYS A 11 -7.255 -5.273 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.475 -4.365 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.655 -3.434 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.646 -6.058 1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.675 -4.608 1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.576 -4.457 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.478 -5.306 3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.983 -3.106 2.783 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.546 -2.395 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.989 -2.178 4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.353 -3.174 4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.838 -3.862 4.924 1.00 0.00 H new ATOM 124 N PRO A 12 -7.803 -3.862 -2.034 1.00 0.00 N ATOM 125 CA PRO A 12 -8.322 -3.254 -3.263 1.00 0.00 C ATOM 126 C PRO A 12 -7.312 -2.318 -3.918 1.00 0.00 C ATOM 127 O PRO A 12 -7.415 -2.010 -5.106 1.00 0.00 O ATOM 128 CB PRO A 12 -9.545 -2.469 -2.782 1.00 0.00 C ATOM 129 CG PRO A 12 -9.266 -2.175 -1.349 1.00 0.00 C ATOM 130 CD PRO A 12 -8.478 -3.346 -0.831 1.00 0.00 C ATOM 0 HA PRO A 12 -8.550 -4.002 -4.022 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.678 -1.552 -3.356 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.459 -3.051 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.702 -1.248 -1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.193 -2.050 -0.789 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.762 -3.042 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.125 -4.098 -0.380 1.00 0.00 H new ATOM 138 N TYR A 13 -6.336 -1.868 -3.136 1.00 0.00 N ATOM 139 CA TYR A 13 -5.308 -0.965 -3.640 1.00 0.00 C ATOM 140 C TYR A 13 -3.951 -1.283 -3.020 1.00 0.00 C ATOM 141 O TYR A 13 -3.848 -1.538 -1.820 1.00 0.00 O ATOM 142 CB TYR A 13 -5.687 0.488 -3.346 1.00 0.00 C ATOM 143 CG TYR A 13 -7.088 0.849 -3.786 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.383 1.066 -5.126 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.118 0.971 -2.860 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.662 1.396 -5.531 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.399 1.300 -3.257 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.666 1.512 -4.593 1.00 0.00 C ATOM 149 OH TYR A 13 -10.942 1.840 -4.993 1.00 0.00 O ATOM 0 H TYR A 13 -6.236 -2.114 -2.151 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.236 -1.104 -4.719 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.593 0.670 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.977 1.148 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.599 0.975 -5.864 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.913 0.806 -1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.874 1.562 -6.577 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.188 1.391 -2.525 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.530 1.880 -4.210 1.00 0.00 H new ATOM 159 N LYS A 14 -2.912 -1.267 -3.847 1.00 0.00 N ATOM 160 CA LYS A 14 -1.559 -1.552 -3.382 1.00 0.00 C ATOM 161 C LYS A 14 -0.556 -0.586 -4.004 1.00 0.00 C ATOM 162 O LYS A 14 -0.624 -0.286 -5.197 1.00 0.00 O ATOM 163 CB LYS A 14 -1.174 -2.993 -3.722 1.00 0.00 C ATOM 164 CG LYS A 14 0.095 -3.462 -3.033 1.00 0.00 C ATOM 165 CD LYS A 14 0.643 -4.727 -3.672 1.00 0.00 C ATOM 166 CE LYS A 14 1.420 -4.419 -4.943 1.00 0.00 C ATOM 167 NZ LYS A 14 0.537 -4.397 -6.142 1.00 0.00 N ATOM 0 H LYS A 14 -2.980 -1.060 -4.843 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.538 -1.423 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.994 -3.655 -3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.045 -3.081 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.847 -2.675 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.109 -3.646 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.292 -5.242 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.179 -5.405 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.917 -3.454 -4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.201 -5.166 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.941 -5.005 -6.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.408 -4.747 -5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.460 -3.423 -6.498 1.00 0.00 H new ATOM 181 N CYS A 15 0.377 -0.104 -3.190 1.00 0.00 N ATOM 182 CA CYS A 15 1.396 0.827 -3.660 1.00 0.00 C ATOM 183 C CYS A 15 2.254 0.190 -4.750 1.00 0.00 C ATOM 184 O CYS A 15 2.839 -0.873 -4.549 1.00 0.00 O ATOM 185 CB CYS A 15 2.281 1.277 -2.496 1.00 0.00 C ATOM 186 SG CYS A 15 3.451 2.607 -2.923 1.00 0.00 S ATOM 0 H CYS A 15 0.449 -0.343 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 15 0.892 1.697 -4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.644 1.616 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.842 0.418 -2.127 1.00 0.00 H new ATOM 0 HG CYS A 15 2.830 3.749 -2.918 1.00 0.00 H new ATOM 191 N GLU A 16 2.322 0.849 -5.902 1.00 0.00 N ATOM 192 CA GLU A 16 3.108 0.346 -7.023 1.00 0.00 C ATOM 193 C GLU A 16 4.538 0.877 -6.967 1.00 0.00 C ATOM 194 O GLU A 16 5.314 0.697 -7.904 1.00 0.00 O ATOM 195 CB GLU A 16 2.457 0.741 -8.350 1.00 0.00 C ATOM 196 CG GLU A 16 1.454 -0.278 -8.863 1.00 0.00 C ATOM 197 CD GLU A 16 0.287 -0.477 -7.916 1.00 0.00 C ATOM 198 OE1 GLU A 16 -0.284 0.535 -7.459 1.00 0.00 O ATOM 199 OE2 GLU A 16 -0.055 -1.644 -7.632 1.00 0.00 O ATOM 0 H GLU A 16 1.843 1.731 -6.084 1.00 0.00 H new ATOM 0 HA GLU A 16 3.140 -0.741 -6.952 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.956 1.701 -8.228 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.236 0.881 -9.100 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.078 0.045 -9.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.958 -1.232 -9.018 1.00 0.00 H new ATOM 206 N GLU A 17 4.876 1.534 -5.862 1.00 0.00 N ATOM 207 CA GLU A 17 6.211 2.093 -5.684 1.00 0.00 C ATOM 208 C GLU A 17 7.045 1.223 -4.748 1.00 0.00 C ATOM 209 O GLU A 17 8.202 0.914 -5.035 1.00 0.00 O ATOM 210 CB GLU A 17 6.123 3.517 -5.133 1.00 0.00 C ATOM 211 CG GLU A 17 7.303 3.906 -4.259 1.00 0.00 C ATOM 212 CD GLU A 17 8.601 3.995 -5.038 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.824 3.141 -5.921 1.00 0.00 O ATOM 214 OE2 GLU A 17 9.394 4.920 -4.764 1.00 0.00 O ATOM 0 H GLU A 17 4.244 1.692 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 17 6.699 2.119 -6.658 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.053 4.216 -5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.205 3.618 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.100 4.868 -3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.414 3.175 -3.458 1.00 0.00 H new ATOM 221 N CYS A 18 6.449 0.833 -3.626 1.00 0.00 N ATOM 222 CA CYS A 18 7.135 0.001 -2.645 1.00 0.00 C ATOM 223 C CYS A 18 6.316 -1.245 -2.321 1.00 0.00 C ATOM 224 O CYS A 18 6.865 -2.286 -1.961 1.00 0.00 O ATOM 225 CB CYS A 18 7.400 0.797 -1.366 1.00 0.00 C ATOM 226 SG CYS A 18 5.918 1.080 -0.346 1.00 0.00 S ATOM 0 H CYS A 18 5.492 1.080 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 18 8.087 -0.312 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.143 0.268 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.833 1.761 -1.634 1.00 0.00 H new ATOM 0 HG CYS A 18 4.980 1.601 -1.079 1.00 0.00 H new ATOM 231 N GLY A 19 4.998 -1.131 -2.453 1.00 0.00 N ATOM 232 CA GLY A 19 4.124 -2.255 -2.171 1.00 0.00 C ATOM 233 C GLY A 19 3.754 -2.348 -0.704 1.00 0.00 C ATOM 234 O GLY A 19 4.542 -2.821 0.115 1.00 0.00 O ATOM 0 H GLY A 19 4.520 -0.280 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.216 -2.163 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.615 -3.179 -2.478 1.00 0.00 H new ATOM 238 N LYS A 20 2.551 -1.894 -0.370 1.00 0.00 N ATOM 239 CA LYS A 20 2.076 -1.926 1.009 1.00 0.00 C ATOM 240 C LYS A 20 0.685 -2.548 1.090 1.00 0.00 C ATOM 241 O LYS A 20 0.530 -3.692 1.515 1.00 0.00 O ATOM 242 CB LYS A 20 2.050 -0.513 1.594 1.00 0.00 C ATOM 243 CG LYS A 20 3.354 -0.106 2.260 1.00 0.00 C ATOM 244 CD LYS A 20 3.392 1.386 2.545 1.00 0.00 C ATOM 245 CE LYS A 20 2.758 1.713 3.889 1.00 0.00 C ATOM 246 NZ LYS A 20 3.365 2.924 4.508 1.00 0.00 N ATOM 0 H LYS A 20 1.886 -1.499 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 20 2.764 -2.540 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.821 0.196 0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.243 -0.446 2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.476 -0.659 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.192 -0.376 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.425 1.733 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.868 1.922 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.688 1.870 3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.875 0.864 4.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.127 2.953 5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.398 2.890 4.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.994 3.776 4.040 1.00 0.00 H new ATOM 260 N GLY A 21 -0.324 -1.786 0.679 1.00 0.00 N ATOM 261 CA GLY A 21 -1.688 -2.279 0.713 1.00 0.00 C ATOM 262 C GLY A 21 -2.617 -1.364 1.486 1.00 0.00 C ATOM 263 O GLY A 21 -2.323 -0.983 2.619 1.00 0.00 O ATOM 0 H GLY A 21 -0.221 -0.836 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.057 -2.388 -0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.701 -3.271 1.165 1.00 0.00 H new ATOM 267 N PHE A 22 -3.741 -1.009 0.872 1.00 0.00 N ATOM 268 CA PHE A 22 -4.715 -0.130 1.509 1.00 0.00 C ATOM 269 C PHE A 22 -6.138 -0.540 1.143 1.00 0.00 C ATOM 270 O PHE A 22 -6.348 -1.363 0.251 1.00 0.00 O ATOM 271 CB PHE A 22 -4.468 1.323 1.098 1.00 0.00 C ATOM 272 CG PHE A 22 -3.046 1.767 1.288 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.536 1.977 2.559 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.218 1.973 0.196 1.00 0.00 C ATOM 275 CE1 PHE A 22 -1.228 2.386 2.737 1.00 0.00 C ATOM 276 CE2 PHE A 22 -0.909 2.382 0.368 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.413 2.588 1.640 1.00 0.00 C ATOM 0 H PHE A 22 -4.000 -1.316 -0.066 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.597 -0.219 2.589 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.742 1.447 0.050 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.123 1.973 1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.168 1.819 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.600 1.812 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.843 2.548 3.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.275 2.540 -0.492 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.610 2.906 1.777 1.00 0.00 H new ATOM 287 N ILE A 23 -7.111 0.040 1.837 1.00 0.00 N ATOM 288 CA ILE A 23 -8.515 -0.263 1.584 1.00 0.00 C ATOM 289 C ILE A 23 -9.193 0.869 0.821 1.00 0.00 C ATOM 290 O ILE A 23 -9.790 0.649 -0.234 1.00 0.00 O ATOM 291 CB ILE A 23 -9.281 -0.515 2.896 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.578 -1.593 3.725 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.718 -0.919 2.602 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.031 -1.637 5.167 1.00 0.00 C ATOM 0 H ILE A 23 -6.954 0.722 2.579 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.539 -1.170 0.979 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.295 0.409 3.474 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.756 -2.566 3.267 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.502 -1.419 3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.246 -1.094 3.540 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.214 -0.121 2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.725 -1.832 2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.491 -2.424 5.694 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.828 -0.677 5.642 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.101 -1.842 5.206 1.00 0.00 H new ATOM 306 N CYS A 24 -9.098 2.079 1.360 1.00 0.00 N ATOM 307 CA CYS A 24 -9.702 3.247 0.729 1.00 0.00 C ATOM 308 C CYS A 24 -8.825 3.767 -0.405 1.00 0.00 C ATOM 309 O CYS A 24 -7.670 3.365 -0.544 1.00 0.00 O ATOM 310 CB CYS A 24 -9.927 4.351 1.763 1.00 0.00 C ATOM 311 SG CYS A 24 -11.418 4.133 2.763 1.00 0.00 S ATOM 0 H CYS A 24 -8.608 2.277 2.233 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.664 2.948 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.062 4.396 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.985 5.310 1.248 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.520 5.115 3.609 1.00 0.00 H new ATOM 317 N ARG A 25 -9.382 4.662 -1.214 1.00 0.00 N ATOM 318 CA ARG A 25 -8.652 5.235 -2.339 1.00 0.00 C ATOM 319 C ARG A 25 -7.742 6.369 -1.875 1.00 0.00 C ATOM 320 O ARG A 25 -6.543 6.370 -2.155 1.00 0.00 O ATOM 321 CB ARG A 25 -9.627 5.750 -3.399 1.00 0.00 C ATOM 322 CG ARG A 25 -10.138 4.666 -4.334 1.00 0.00 C ATOM 323 CD ARG A 25 -10.506 5.235 -5.696 1.00 0.00 C ATOM 324 NE ARG A 25 -11.659 6.127 -5.623 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.383 6.481 -6.680 1.00 0.00 C ATOM 326 NH1 ARG A 25 -12.073 6.019 -7.884 1.00 0.00 N ATOM 327 NH2 ARG A 25 -13.418 7.297 -6.533 1.00 0.00 N ATOM 0 H ARG A 25 -10.337 5.006 -1.112 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.033 4.451 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.476 6.219 -2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.135 6.524 -3.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.375 3.897 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.010 4.184 -3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.653 5.777 -6.105 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.723 4.418 -6.384 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.924 6.499 -4.711 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.278 5.391 -8.000 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.630 6.292 -8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.659 7.654 -5.608 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.973 7.568 -7.345 1.00 0.00 H new ATOM 341 N ARG A 26 -8.321 7.332 -1.165 1.00 0.00 N ATOM 342 CA ARG A 26 -7.563 8.472 -0.665 1.00 0.00 C ATOM 343 C ARG A 26 -6.289 8.012 0.038 1.00 0.00 C ATOM 344 O ARG A 26 -5.199 8.513 -0.240 1.00 0.00 O ATOM 345 CB ARG A 26 -8.419 9.298 0.298 1.00 0.00 C ATOM 346 CG ARG A 26 -7.845 10.673 0.596 1.00 0.00 C ATOM 347 CD ARG A 26 -8.930 11.649 1.025 1.00 0.00 C ATOM 348 NE ARG A 26 -9.447 11.342 2.356 1.00 0.00 N ATOM 349 CZ ARG A 26 -10.229 12.163 3.047 1.00 0.00 C ATOM 350 NH1 ARG A 26 -10.584 13.334 2.536 1.00 0.00 N ATOM 351 NH2 ARG A 26 -10.660 11.813 4.253 1.00 0.00 N ATOM 0 H ARG A 26 -9.312 7.345 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.284 9.092 -1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.417 9.414 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.531 8.750 1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.095 10.593 1.383 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.338 11.057 -0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.530 12.663 1.017 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.747 11.623 0.304 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.194 10.448 2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.256 13.607 1.609 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.185 13.962 3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.390 10.913 4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.261 12.444 4.783 1.00 0.00 H new ATOM 365 N ASP A 27 -6.434 7.056 0.949 1.00 0.00 N ATOM 366 CA ASP A 27 -5.295 6.527 1.691 1.00 0.00 C ATOM 367 C ASP A 27 -4.124 6.240 0.757 1.00 0.00 C ATOM 368 O ASP A 27 -3.011 6.722 0.973 1.00 0.00 O ATOM 369 CB ASP A 27 -5.693 5.253 2.437 1.00 0.00 C ATOM 370 CG ASP A 27 -4.828 5.002 3.657 1.00 0.00 C ATOM 371 OD1 ASP A 27 -4.527 5.975 4.381 1.00 0.00 O ATOM 372 OD2 ASP A 27 -4.453 3.834 3.888 1.00 0.00 O ATOM 0 H ASP A 27 -7.329 6.631 1.192 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.983 7.280 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.736 5.326 2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.618 4.401 1.761 1.00 0.00 H new ATOM 377 N LEU A 28 -4.381 5.452 -0.281 1.00 0.00 N ATOM 378 CA LEU A 28 -3.347 5.099 -1.248 1.00 0.00 C ATOM 379 C LEU A 28 -2.544 6.329 -1.660 1.00 0.00 C ATOM 380 O LEU A 28 -1.330 6.383 -1.467 1.00 0.00 O ATOM 381 CB LEU A 28 -3.976 4.450 -2.483 1.00 0.00 C ATOM 382 CG LEU A 28 -3.066 4.306 -3.702 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.846 3.465 -3.361 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.829 3.693 -4.868 1.00 0.00 C ATOM 0 H LEU A 28 -5.296 5.045 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.670 4.387 -0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.336 3.460 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.848 5.037 -2.773 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.727 5.299 -3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.210 3.373 -4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.287 3.944 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.166 2.474 -3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.165 3.598 -5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.198 2.708 -4.584 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.671 4.334 -5.129 1.00 0.00 H new ATOM 396 N TYR A 29 -3.231 7.315 -2.226 1.00 0.00 N ATOM 397 CA TYR A 29 -2.582 8.545 -2.666 1.00 0.00 C ATOM 398 C TYR A 29 -1.845 9.215 -1.510 1.00 0.00 C ATOM 399 O TYR A 29 -0.685 9.607 -1.640 1.00 0.00 O ATOM 400 CB TYR A 29 -3.613 9.508 -3.255 1.00 0.00 C ATOM 401 CG TYR A 29 -4.271 8.994 -4.515 1.00 0.00 C ATOM 402 CD1 TYR A 29 -5.429 8.228 -4.455 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.735 9.274 -5.766 1.00 0.00 C ATOM 404 CE1 TYR A 29 -6.033 7.755 -5.604 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.334 8.808 -6.920 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.482 8.048 -6.834 1.00 0.00 C ATOM 407 OH TYR A 29 -6.081 7.580 -7.982 1.00 0.00 O ATOM 0 H TYR A 29 -4.237 7.287 -2.391 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.855 8.287 -3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.382 9.705 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.127 10.460 -3.471 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.864 7.999 -3.494 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.835 9.866 -5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.931 7.159 -5.539 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.906 9.037 -7.885 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.568 7.876 -8.763 1.00 0.00 H new ATOM 417 N THR A 30 -2.528 9.342 -0.376 1.00 0.00 N ATOM 418 CA THR A 30 -1.941 9.965 0.804 1.00 0.00 C ATOM 419 C THR A 30 -0.579 9.360 1.125 1.00 0.00 C ATOM 420 O THR A 30 0.340 10.063 1.547 1.00 0.00 O ATOM 421 CB THR A 30 -2.858 9.816 2.032 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.179 10.272 1.716 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.313 10.605 3.213 1.00 0.00 C ATOM 0 H THR A 30 -3.488 9.022 -0.250 1.00 0.00 H new ATOM 0 HA THR A 30 -1.821 11.024 0.576 1.00 0.00 H new ATOM 0 HB THR A 30 -2.894 8.761 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.631 9.604 1.160 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.977 10.485 4.069 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.320 10.236 3.470 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.251 11.660 2.948 1.00 0.00 H new ATOM 431 N HIS A 31 -0.455 8.052 0.921 1.00 0.00 N ATOM 432 CA HIS A 31 0.797 7.353 1.187 1.00 0.00 C ATOM 433 C HIS A 31 1.897 7.829 0.244 1.00 0.00 C ATOM 434 O HIS A 31 3.078 7.816 0.594 1.00 0.00 O ATOM 435 CB HIS A 31 0.603 5.843 1.042 1.00 0.00 C ATOM 436 CG HIS A 31 1.888 5.083 0.920 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.723 4.840 1.989 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.478 4.510 -0.155 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.773 4.151 1.578 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.648 3.937 0.280 1.00 0.00 N ATOM 0 H HIS A 31 -1.206 7.456 0.573 1.00 0.00 H new ATOM 0 HA HIS A 31 1.099 7.577 2.210 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.051 5.471 1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.011 5.647 0.163 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.099 4.504 -1.166 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.593 3.819 2.197 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.312 3.429 -0.304 1.00 0.00 H new ATOM 448 N HIS A 32 1.502 8.250 -0.954 1.00 0.00 N ATOM 449 CA HIS A 32 2.455 8.730 -1.948 1.00 0.00 C ATOM 450 C HIS A 32 3.252 9.915 -1.408 1.00 0.00 C ATOM 451 O HIS A 32 4.275 10.297 -1.976 1.00 0.00 O ATOM 452 CB HIS A 32 1.727 9.132 -3.231 1.00 0.00 C ATOM 453 CG HIS A 32 2.641 9.334 -4.400 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.396 10.255 -5.396 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.806 8.729 -4.728 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.370 10.206 -6.288 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.239 9.289 -5.905 1.00 0.00 N ATOM 0 H HIS A 32 0.529 8.268 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 32 3.149 7.920 -2.172 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.996 8.363 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.172 10.053 -3.051 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.303 7.950 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.443 10.813 -7.178 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.093 9.037 -6.402 1.00 0.00 H new ATOM 465 N MET A 33 2.775 10.491 -0.310 1.00 0.00 N ATOM 466 CA MET A 33 3.444 11.632 0.305 1.00 0.00 C ATOM 467 C MET A 33 4.758 11.207 0.954 1.00 0.00 C ATOM 468 O MET A 33 5.766 11.906 0.851 1.00 0.00 O ATOM 469 CB MET A 33 2.533 12.282 1.349 1.00 0.00 C ATOM 470 CG MET A 33 1.388 13.078 0.745 1.00 0.00 C ATOM 471 SD MET A 33 0.444 12.129 -0.464 1.00 0.00 S ATOM 472 CE MET A 33 -0.466 13.435 -1.284 1.00 0.00 C ATOM 0 H MET A 33 1.929 10.187 0.172 1.00 0.00 H new ATOM 0 HA MET A 33 3.664 12.358 -0.478 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.124 11.506 1.996 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.130 12.941 1.980 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.722 13.410 1.541 1.00 0.00 H new ATOM 0 HG3 MET A 33 1.785 13.974 0.268 1.00 0.00 H new ATOM 0 HE1 MET A 33 -1.098 13.005 -2.061 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.089 13.956 -0.557 1.00 0.00 H new ATOM 0 HE3 MET A 33 0.234 14.139 -1.734 1.00 0.00 H new ATOM 482 N VAL A 34 4.738 10.058 1.621 1.00 0.00 N ATOM 483 CA VAL A 34 5.929 9.540 2.286 1.00 0.00 C ATOM 484 C VAL A 34 7.011 9.181 1.273 1.00 0.00 C ATOM 485 O VAL A 34 8.152 8.903 1.641 1.00 0.00 O ATOM 486 CB VAL A 34 5.602 8.296 3.134 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.614 8.647 4.237 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.058 7.181 2.254 1.00 0.00 C ATOM 0 H VAL A 34 3.911 9.468 1.716 1.00 0.00 H new ATOM 0 HA VAL A 34 6.296 10.331 2.941 1.00 0.00 H new ATOM 0 HB VAL A 34 6.521 7.943 3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.395 7.756 4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.046 9.412 4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.693 9.025 3.794 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.832 6.310 2.869 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.149 7.520 1.757 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.803 6.913 1.504 1.00 0.00 H new ATOM 498 N HIS A 35 6.645 9.190 -0.004 1.00 0.00 N ATOM 499 CA HIS A 35 7.585 8.867 -1.071 1.00 0.00 C ATOM 500 C HIS A 35 8.170 10.136 -1.684 1.00 0.00 C ATOM 501 O HIS A 35 9.246 10.112 -2.281 1.00 0.00 O ATOM 502 CB HIS A 35 6.895 8.036 -2.153 1.00 0.00 C ATOM 503 CG HIS A 35 6.768 6.585 -1.805 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.847 5.794 -1.473 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.680 5.783 -1.736 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.429 4.567 -1.216 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.117 4.534 -1.368 1.00 0.00 N ATOM 0 H HIS A 35 5.704 9.417 -0.325 1.00 0.00 H new ATOM 0 HA HIS A 35 8.399 8.285 -0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.901 8.446 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.454 8.130 -3.084 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.817 6.107 -1.432 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.658 6.072 -1.934 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.053 3.733 -0.930 1.00 0.00 H new ATOM 515 N THR A 36 7.453 11.246 -1.531 1.00 0.00 N ATOM 516 CA THR A 36 7.899 12.524 -2.070 1.00 0.00 C ATOM 517 C THR A 36 8.578 13.367 -0.997 1.00 0.00 C ATOM 518 O THR A 36 9.209 14.380 -1.295 1.00 0.00 O ATOM 519 CB THR A 36 6.725 13.322 -2.668 1.00 0.00 C ATOM 520 OG1 THR A 36 5.740 13.574 -1.659 1.00 0.00 O ATOM 521 CG2 THR A 36 6.091 12.567 -3.826 1.00 0.00 C ATOM 0 H THR A 36 6.561 11.285 -1.038 1.00 0.00 H new ATOM 0 HA THR A 36 8.616 12.301 -2.860 1.00 0.00 H new ATOM 0 HB THR A 36 7.112 14.270 -3.042 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.967 13.073 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.264 13.150 -4.232 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.836 12.403 -4.605 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.718 11.606 -3.473 1.00 0.00 H new