USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 HIS : no HD1:sc= 0 X(o=0.00047,f=-0.17) USER MOD Set 1.2: A 26 GLN : amide:sc=0.000468 X(o=0.00047,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -1.19 USER MOD Set 2.2: A 18 CYS SG : rot -64:sc= -1.28 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.39 K(o=-16,f=-19!) USER MOD Set 2.4: A 35 HIS :FLIP no HE2:sc= -8.65! C(o=-17!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0719 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.793 -3.619 0.478 1.00 0.00 N ATOM 125 CA PRO A 12 -11.722 -3.860 -0.966 1.00 0.00 C ATOM 126 C PRO A 12 -10.566 -3.114 -1.622 1.00 0.00 C ATOM 127 O PRO A 12 -10.208 -3.387 -2.768 1.00 0.00 O ATOM 128 CB PRO A 12 -13.062 -3.327 -1.480 1.00 0.00 C ATOM 129 CG PRO A 12 -13.477 -2.310 -0.473 1.00 0.00 C ATOM 130 CD PRO A 12 -12.961 -2.804 0.850 1.00 0.00 C ATOM 0 HA PRO A 12 -11.549 -4.911 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.958 -2.884 -2.470 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.800 -4.125 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.062 -1.331 -0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.561 -2.200 -0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.683 -1.979 1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.710 -3.393 1.379 1.00 0.00 H new ATOM 138 N TYR A 13 -9.984 -2.171 -0.889 1.00 0.00 N ATOM 139 CA TYR A 13 -8.868 -1.384 -1.401 1.00 0.00 C ATOM 140 C TYR A 13 -7.623 -1.581 -0.541 1.00 0.00 C ATOM 141 O TYR A 13 -7.710 -2.022 0.604 1.00 0.00 O ATOM 142 CB TYR A 13 -9.241 0.098 -1.446 1.00 0.00 C ATOM 143 CG TYR A 13 -10.524 0.377 -2.197 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.577 0.280 -3.582 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.683 0.738 -1.521 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.746 0.535 -4.272 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.857 0.993 -2.202 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.884 0.891 -3.578 1.00 0.00 C ATOM 149 OH TYR A 13 -14.051 1.144 -4.261 1.00 0.00 O ATOM 0 H TYR A 13 -10.267 -1.933 0.062 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.647 -1.727 -2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.338 0.471 -0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.428 0.655 -1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.689 0.000 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.665 0.821 -0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.769 0.456 -5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.749 1.271 -1.661 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.758 1.380 -3.625 1.00 0.00 H new ATOM 159 N GLU A 14 -6.465 -1.249 -1.104 1.00 0.00 N ATOM 160 CA GLU A 14 -5.202 -1.389 -0.389 1.00 0.00 C ATOM 161 C GLU A 14 -4.051 -0.799 -1.199 1.00 0.00 C ATOM 162 O GLU A 14 -4.020 -0.907 -2.425 1.00 0.00 O ATOM 163 CB GLU A 14 -4.923 -2.862 -0.085 1.00 0.00 C ATOM 164 CG GLU A 14 -4.223 -3.596 -1.216 1.00 0.00 C ATOM 165 CD GLU A 14 -5.120 -3.804 -2.420 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.202 -4.406 -2.256 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.741 -3.366 -3.526 1.00 0.00 O ATOM 0 H GLU A 14 -6.376 -0.882 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.282 -0.841 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.310 -2.929 0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.866 -3.364 0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.340 -3.032 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.875 -4.564 -0.855 1.00 0.00 H new ATOM 174 N CYS A 15 -3.106 -0.174 -0.504 1.00 0.00 N ATOM 175 CA CYS A 15 -1.953 0.434 -1.156 1.00 0.00 C ATOM 176 C CYS A 15 -0.932 -0.627 -1.557 1.00 0.00 C ATOM 177 O CYS A 15 -0.827 -1.674 -0.920 1.00 0.00 O ATOM 178 CB CYS A 15 -1.300 1.462 -0.229 1.00 0.00 C ATOM 179 SG CYS A 15 -0.490 2.841 -1.101 1.00 0.00 S ATOM 0 H CYS A 15 -3.117 -0.076 0.511 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.301 0.937 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.059 1.866 0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.562 0.957 0.394 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.272 3.880 -1.091 1.00 0.00 H new ATOM 184 N SER A 16 -0.181 -0.346 -2.617 1.00 0.00 N ATOM 185 CA SER A 16 0.830 -1.277 -3.106 1.00 0.00 C ATOM 186 C SER A 16 2.229 -0.816 -2.711 1.00 0.00 C ATOM 187 O SER A 16 2.989 -1.561 -2.090 1.00 0.00 O ATOM 188 CB SER A 16 0.735 -1.413 -4.627 1.00 0.00 C ATOM 189 OG SER A 16 1.334 -2.619 -5.069 1.00 0.00 O ATOM 0 H SER A 16 -0.253 0.518 -3.154 1.00 0.00 H new ATOM 0 HA SER A 16 0.645 -2.249 -2.649 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.311 -1.389 -4.933 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.226 -0.564 -5.103 1.00 0.00 H new ATOM 0 HG SER A 16 1.259 -2.683 -6.044 1.00 0.00 H new ATOM 195 N VAL A 17 2.564 0.417 -3.076 1.00 0.00 N ATOM 196 CA VAL A 17 3.872 0.980 -2.760 1.00 0.00 C ATOM 197 C VAL A 17 4.328 0.561 -1.366 1.00 0.00 C ATOM 198 O VAL A 17 5.434 0.050 -1.191 1.00 0.00 O ATOM 199 CB VAL A 17 3.856 2.518 -2.841 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.781 2.975 -4.290 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.696 3.082 -2.035 1.00 0.00 C ATOM 0 H VAL A 17 1.948 1.046 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 17 4.571 0.592 -3.501 1.00 0.00 H new ATOM 0 HB VAL A 17 4.784 2.897 -2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.771 4.064 -4.328 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.648 2.601 -4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.871 2.587 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.700 4.170 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.756 2.697 -2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.799 2.784 -0.992 1.00 0.00 H new ATOM 211 N CYS A 18 3.468 0.779 -0.377 1.00 0.00 N ATOM 212 CA CYS A 18 3.781 0.425 1.001 1.00 0.00 C ATOM 213 C CYS A 18 3.121 -0.896 1.387 1.00 0.00 C ATOM 214 O CYS A 18 3.740 -1.750 2.020 1.00 0.00 O ATOM 215 CB CYS A 18 3.323 1.533 1.952 1.00 0.00 C ATOM 216 SG CYS A 18 1.521 1.800 1.968 1.00 0.00 S ATOM 0 H CYS A 18 2.548 1.200 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 18 4.862 0.309 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.653 1.290 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.815 2.464 1.672 1.00 0.00 H new ATOM 0 HG CYS A 18 1.132 2.208 0.797 1.00 0.00 H new ATOM 221 N GLY A 19 1.859 -1.056 0.999 1.00 0.00 N ATOM 222 CA GLY A 19 1.136 -2.275 1.312 1.00 0.00 C ATOM 223 C GLY A 19 0.102 -2.072 2.403 1.00 0.00 C ATOM 224 O GLY A 19 -0.190 -2.989 3.170 1.00 0.00 O ATOM 0 H GLY A 19 1.325 -0.364 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.643 -2.643 0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.843 -3.043 1.624 1.00 0.00 H new ATOM 228 N LYS A 20 -0.452 -0.866 2.473 1.00 0.00 N ATOM 229 CA LYS A 20 -1.458 -0.544 3.478 1.00 0.00 C ATOM 230 C LYS A 20 -2.842 -1.004 3.029 1.00 0.00 C ATOM 231 O LYS A 20 -2.999 -1.558 1.941 1.00 0.00 O ATOM 232 CB LYS A 20 -1.473 0.962 3.749 1.00 0.00 C ATOM 233 CG LYS A 20 -2.050 1.330 5.105 1.00 0.00 C ATOM 234 CD LYS A 20 -1.422 2.601 5.653 1.00 0.00 C ATOM 235 CE LYS A 20 -2.289 3.231 6.732 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.500 4.124 7.625 1.00 0.00 N ATOM 0 H LYS A 20 -0.221 -0.096 1.846 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.200 -1.070 4.397 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.455 1.345 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.053 1.457 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.128 1.464 5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.886 0.511 5.805 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.437 2.374 6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.274 3.314 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.092 3.801 6.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.758 2.446 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.126 4.534 8.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.749 3.575 8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.073 4.888 7.063 1.00 0.00 H new ATOM 250 N ALA A 21 -3.841 -0.768 3.872 1.00 0.00 N ATOM 251 CA ALA A 21 -5.211 -1.156 3.560 1.00 0.00 C ATOM 252 C ALA A 21 -6.200 -0.082 4.004 1.00 0.00 C ATOM 253 O ALA A 21 -6.018 0.552 5.043 1.00 0.00 O ATOM 254 CB ALA A 21 -5.546 -2.487 4.216 1.00 0.00 C ATOM 0 H ALA A 21 -3.728 -0.310 4.776 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.294 -1.266 2.479 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.572 -2.764 3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.866 -3.255 3.848 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.440 -2.397 5.297 1.00 0.00 H new ATOM 260 N PHE A 22 -7.246 0.117 3.209 1.00 0.00 N ATOM 261 CA PHE A 22 -8.263 1.115 3.520 1.00 0.00 C ATOM 262 C PHE A 22 -9.649 0.626 3.109 1.00 0.00 C ATOM 263 O PHE A 22 -9.784 -0.215 2.221 1.00 0.00 O ATOM 264 CB PHE A 22 -7.945 2.434 2.813 1.00 0.00 C ATOM 265 CG PHE A 22 -6.538 2.910 3.036 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.512 2.496 2.202 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.242 3.771 4.080 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.216 2.933 2.404 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.948 4.211 4.287 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.934 3.790 3.449 1.00 0.00 C ATOM 0 H PHE A 22 -7.412 -0.399 2.345 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.260 1.278 4.598 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.114 2.313 1.743 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.638 3.200 3.161 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.727 1.824 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.031 4.102 4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.426 2.605 1.745 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.730 4.884 5.103 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.922 4.131 3.611 1.00 0.00 H new ATOM 280 N SER A 23 -10.676 1.159 3.763 1.00 0.00 N ATOM 281 CA SER A 23 -12.051 0.774 3.470 1.00 0.00 C ATOM 282 C SER A 23 -12.567 1.502 2.232 1.00 0.00 C ATOM 283 O SER A 23 -13.181 0.897 1.353 1.00 0.00 O ATOM 284 CB SER A 23 -12.954 1.078 4.667 1.00 0.00 C ATOM 285 OG SER A 23 -12.566 2.282 5.306 1.00 0.00 O ATOM 0 H SER A 23 -10.582 1.859 4.499 1.00 0.00 H new ATOM 0 HA SER A 23 -12.068 -0.298 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.989 1.156 4.335 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.909 0.254 5.379 1.00 0.00 H new ATOM 0 HG SER A 23 -13.160 2.455 6.066 1.00 0.00 H new ATOM 291 N HIS A 24 -12.313 2.805 2.171 1.00 0.00 N ATOM 292 CA HIS A 24 -12.751 3.617 1.041 1.00 0.00 C ATOM 293 C HIS A 24 -11.558 4.074 0.206 1.00 0.00 C ATOM 294 O HIS A 24 -10.410 3.973 0.640 1.00 0.00 O ATOM 295 CB HIS A 24 -13.539 4.831 1.533 1.00 0.00 C ATOM 296 CG HIS A 24 -14.697 5.190 0.653 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.680 6.263 -0.212 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.911 4.610 0.508 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.835 6.329 -0.851 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.599 5.336 -0.433 1.00 0.00 N ATOM 0 H HIS A 24 -11.806 3.321 2.890 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.398 3.004 0.414 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.906 4.632 2.540 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.867 5.686 1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.272 3.739 1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.108 7.069 -1.589 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.546 5.140 -0.757 1.00 0.00 H new ATOM 308 N ARG A 25 -11.838 4.576 -0.992 1.00 0.00 N ATOM 309 CA ARG A 25 -10.788 5.047 -1.888 1.00 0.00 C ATOM 310 C ARG A 25 -10.177 6.347 -1.373 1.00 0.00 C ATOM 311 O ARG A 25 -8.972 6.425 -1.134 1.00 0.00 O ATOM 312 CB ARG A 25 -11.346 5.255 -3.297 1.00 0.00 C ATOM 313 CG ARG A 25 -11.253 4.020 -4.177 1.00 0.00 C ATOM 314 CD ARG A 25 -11.808 4.284 -5.568 1.00 0.00 C ATOM 315 NE ARG A 25 -11.693 3.114 -6.435 1.00 0.00 N ATOM 316 CZ ARG A 25 -11.930 3.142 -7.742 1.00 0.00 C ATOM 317 NH1 ARG A 25 -12.293 4.273 -8.329 1.00 0.00 N ATOM 318 NH2 ARG A 25 -11.804 2.035 -8.463 1.00 0.00 N ATOM 0 H ARG A 25 -12.783 4.667 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.007 4.288 -1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.390 5.561 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.807 6.073 -3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.213 3.704 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.802 3.200 -3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.855 4.576 -5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.275 5.122 -6.018 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.416 2.227 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.391 5.125 -7.777 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.474 4.291 -9.333 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.525 1.163 -8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.986 2.056 -9.466 1.00 0.00 H new ATOM 332 N GLN A 26 -11.017 7.364 -1.206 1.00 0.00 N ATOM 333 CA GLN A 26 -10.558 8.660 -0.722 1.00 0.00 C ATOM 334 C GLN A 26 -9.429 8.495 0.290 1.00 0.00 C ATOM 335 O GLN A 26 -8.474 9.272 0.301 1.00 0.00 O ATOM 336 CB GLN A 26 -11.718 9.431 -0.088 1.00 0.00 C ATOM 337 CG GLN A 26 -12.244 8.796 1.189 1.00 0.00 C ATOM 338 CD GLN A 26 -13.393 9.577 1.798 1.00 0.00 C ATOM 339 OE1 GLN A 26 -13.257 10.760 2.112 1.00 0.00 O ATOM 340 NE2 GLN A 26 -14.532 8.917 1.969 1.00 0.00 N ATOM 0 H GLN A 26 -12.017 7.315 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.178 9.224 -1.574 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.392 10.448 0.129 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.532 9.505 -0.809 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.573 7.779 0.976 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.434 8.723 1.915 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.600 7.937 1.694 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.339 9.390 2.375 1.00 0.00 H new ATOM 349 N SER A 27 -9.546 7.479 1.139 1.00 0.00 N ATOM 350 CA SER A 27 -8.537 7.215 2.158 1.00 0.00 C ATOM 351 C SER A 27 -7.214 6.803 1.519 1.00 0.00 C ATOM 352 O SER A 27 -6.180 7.435 1.741 1.00 0.00 O ATOM 353 CB SER A 27 -9.019 6.120 3.111 1.00 0.00 C ATOM 354 OG SER A 27 -8.469 6.292 4.406 1.00 0.00 O ATOM 0 H SER A 27 -10.329 6.825 1.141 1.00 0.00 H new ATOM 0 HA SER A 27 -8.377 8.134 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.107 6.138 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.737 5.143 2.719 1.00 0.00 H new ATOM 0 HG SER A 27 -8.794 5.580 4.996 1.00 0.00 H new ATOM 360 N LEU A 28 -7.255 5.740 0.724 1.00 0.00 N ATOM 361 CA LEU A 28 -6.060 5.242 0.051 1.00 0.00 C ATOM 362 C LEU A 28 -5.401 6.342 -0.774 1.00 0.00 C ATOM 363 O LEU A 28 -4.175 6.429 -0.845 1.00 0.00 O ATOM 364 CB LEU A 28 -6.415 4.057 -0.849 1.00 0.00 C ATOM 365 CG LEU A 28 -5.369 3.674 -1.898 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.040 3.352 -1.234 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.853 2.494 -2.727 1.00 0.00 C ATOM 0 H LEU A 28 -8.102 5.206 0.529 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.354 4.913 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.601 3.189 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.349 4.283 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.222 4.524 -2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.309 3.082 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.687 4.225 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.170 2.518 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.097 2.235 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.029 1.639 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.780 2.761 -3.233 1.00 0.00 H new ATOM 379 N SER A 29 -6.223 7.182 -1.395 1.00 0.00 N ATOM 380 CA SER A 29 -5.720 8.277 -2.217 1.00 0.00 C ATOM 381 C SER A 29 -4.980 9.302 -1.362 1.00 0.00 C ATOM 382 O SER A 29 -3.782 9.525 -1.539 1.00 0.00 O ATOM 383 CB SER A 29 -6.872 8.955 -2.962 1.00 0.00 C ATOM 384 OG SER A 29 -6.386 9.825 -3.969 1.00 0.00 O ATOM 0 H SER A 29 -7.240 7.125 -1.345 1.00 0.00 H new ATOM 0 HA SER A 29 -5.021 7.862 -2.943 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.515 8.198 -3.411 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.485 9.516 -2.257 1.00 0.00 H new ATOM 0 HG SER A 29 -7.141 10.244 -4.431 1.00 0.00 H new ATOM 390 N VAL A 30 -5.702 9.922 -0.435 1.00 0.00 N ATOM 391 CA VAL A 30 -5.115 10.923 0.448 1.00 0.00 C ATOM 392 C VAL A 30 -3.897 10.366 1.177 1.00 0.00 C ATOM 393 O VAL A 30 -3.032 11.117 1.628 1.00 0.00 O ATOM 394 CB VAL A 30 -6.136 11.423 1.487 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.488 12.419 2.437 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.341 12.042 0.793 1.00 0.00 C ATOM 0 H VAL A 30 -6.695 9.749 -0.276 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.808 11.759 -0.181 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.480 10.570 2.073 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.225 12.761 3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.660 11.939 2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.114 13.272 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.053 12.390 1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.016 12.884 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.818 11.296 0.158 1.00 0.00 H new ATOM 406 N HIS A 31 -3.835 9.043 1.288 1.00 0.00 N ATOM 407 CA HIS A 31 -2.722 8.383 1.962 1.00 0.00 C ATOM 408 C HIS A 31 -1.493 8.334 1.058 1.00 0.00 C ATOM 409 O HIS A 31 -0.386 8.660 1.484 1.00 0.00 O ATOM 410 CB HIS A 31 -3.118 6.968 2.381 1.00 0.00 C ATOM 411 CG HIS A 31 -1.964 6.014 2.437 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.097 5.944 3.507 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.538 5.087 1.548 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.186 5.016 3.272 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.432 4.481 2.090 1.00 0.00 N ATOM 0 H HIS A 31 -4.542 8.407 0.920 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.474 8.961 2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.593 7.008 3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.861 6.585 1.681 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.985 4.865 0.590 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.622 4.742 3.934 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.112 3.738 1.651 1.00 0.00 H new ATOM 423 N GLN A 32 -1.698 7.923 -0.189 1.00 0.00 N ATOM 424 CA GLN A 32 -0.606 7.830 -1.151 1.00 0.00 C ATOM 425 C GLN A 32 0.257 9.087 -1.119 1.00 0.00 C ATOM 426 O GLN A 32 1.453 9.038 -1.407 1.00 0.00 O ATOM 427 CB GLN A 32 -1.158 7.611 -2.561 1.00 0.00 C ATOM 428 CG GLN A 32 -1.527 6.166 -2.852 1.00 0.00 C ATOM 429 CD GLN A 32 -1.777 5.913 -4.326 1.00 0.00 C ATOM 430 OE1 GLN A 32 -0.840 5.760 -5.109 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.047 5.869 -4.712 1.00 0.00 N ATOM 0 H GLN A 32 -2.609 7.649 -0.557 1.00 0.00 H new ATOM 0 HA GLN A 32 0.016 6.978 -0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.040 8.237 -2.698 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.416 7.941 -3.288 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.725 5.514 -2.506 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.420 5.902 -2.285 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.793 6.001 -4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.277 5.703 -5.692 1.00 0.00 H new ATOM 440 N ARG A 33 -0.358 10.212 -0.767 1.00 0.00 N ATOM 441 CA ARG A 33 0.354 11.482 -0.699 1.00 0.00 C ATOM 442 C ARG A 33 1.626 11.349 0.134 1.00 0.00 C ATOM 443 O ARG A 33 2.669 11.903 -0.215 1.00 0.00 O ATOM 444 CB ARG A 33 -0.547 12.565 -0.103 1.00 0.00 C ATOM 445 CG ARG A 33 -1.799 12.834 -0.922 1.00 0.00 C ATOM 446 CD ARG A 33 -2.336 14.235 -0.675 1.00 0.00 C ATOM 447 NE ARG A 33 -2.629 14.469 0.736 1.00 0.00 N ATOM 448 CZ ARG A 33 -3.257 15.549 1.188 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.656 16.489 0.342 1.00 0.00 N ATOM 450 NH2 ARG A 33 -3.487 15.690 2.487 1.00 0.00 N ATOM 0 H ARG A 33 -1.347 10.269 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 33 0.633 11.768 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.839 12.269 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.023 13.490 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.575 12.710 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.565 12.100 -0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.607 14.968 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.242 14.385 -1.263 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.335 13.764 1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.481 16.383 -0.657 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.138 17.318 0.691 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.182 14.969 3.140 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.969 16.520 2.832 1.00 0.00 H new ATOM 464 N ILE A 34 1.531 10.611 1.235 1.00 0.00 N ATOM 465 CA ILE A 34 2.674 10.405 2.116 1.00 0.00 C ATOM 466 C ILE A 34 3.904 9.968 1.328 1.00 0.00 C ATOM 467 O ILE A 34 5.035 10.298 1.688 1.00 0.00 O ATOM 468 CB ILE A 34 2.369 9.351 3.196 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.412 7.945 2.594 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.012 9.620 3.831 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.242 6.844 3.618 1.00 0.00 C ATOM 0 H ILE A 34 0.675 10.146 1.538 1.00 0.00 H new ATOM 0 HA ILE A 34 2.876 11.361 2.599 1.00 0.00 H new ATOM 0 HB ILE A 34 3.131 9.417 3.972 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.627 7.856 1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.363 7.808 2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.811 8.866 4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.015 10.608 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.237 9.578 3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.283 5.875 3.121 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.042 6.907 4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.279 6.956 4.116 1.00 0.00 H new ATOM 483 N HIS A 35 3.676 9.225 0.250 1.00 0.00 N ATOM 484 CA HIS A 35 4.766 8.744 -0.592 1.00 0.00 C ATOM 485 C HIS A 35 5.248 9.842 -1.536 1.00 0.00 C ATOM 486 O HIS A 35 6.411 9.862 -1.938 1.00 0.00 O ATOM 487 CB HIS A 35 4.318 7.524 -1.396 1.00 0.00 C ATOM 488 CG HIS A 35 3.577 6.509 -0.581 1.00 0.00 C ATOM 489 ND1 HIS A 35 2.414 5.859 -0.820 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 4.022 6.056 0.643 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 2.181 5.033 0.252 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 3.166 5.171 1.121 1.00 0.00 N flip ATOM 0 H HIS A 35 2.747 8.943 -0.061 1.00 0.00 H new ATOM 0 HA HIS A 35 5.594 8.457 0.057 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.681 7.854 -2.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.193 7.051 -1.842 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.821 5.963 -1.643 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.929 6.375 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.331 4.377 0.366 1.00 0.00 H new