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 15 CYS SG : rot 20:sc= -1.47 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.0475 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.56! K(o=-13!,f=-14) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 K(o=-13,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -8.21! C(o=-13!,f=-11!) 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+ -163:sc= -0.025 (180deg=-0.245) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 26 GLN : amide:sc= -0.0346 K(o=-0.035,f=-0.88) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 37:sc= 0.562 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.257 -3.813 -0.349 1.00 0.00 N ATOM 125 CA PRO A 12 -11.219 -3.505 -1.782 1.00 0.00 C ATOM 126 C PRO A 12 -10.224 -2.397 -2.110 1.00 0.00 C ATOM 127 O PRO A 12 -10.047 -2.033 -3.273 1.00 0.00 O ATOM 128 CB PRO A 12 -12.648 -3.048 -2.084 1.00 0.00 C ATOM 129 CG PRO A 12 -13.167 -2.541 -0.783 1.00 0.00 C ATOM 130 CD PRO A 12 -12.519 -3.385 0.279 1.00 0.00 C ATOM 0 HA PRO A 12 -10.897 -4.361 -2.375 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.662 -2.269 -2.846 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.256 -3.871 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.921 -1.488 -0.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.253 -2.623 -0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.341 -2.816 1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.142 -4.237 0.551 1.00 0.00 H new ATOM 138 N TYR A 13 -9.577 -1.865 -1.079 1.00 0.00 N ATOM 139 CA TYR A 13 -8.602 -0.796 -1.259 1.00 0.00 C ATOM 140 C TYR A 13 -7.355 -1.050 -0.416 1.00 0.00 C ATOM 141 O TYR A 13 -7.384 -0.921 0.807 1.00 0.00 O ATOM 142 CB TYR A 13 -9.218 0.553 -0.886 1.00 0.00 C ATOM 143 CG TYR A 13 -10.575 0.792 -1.507 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.694 1.231 -2.819 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.740 0.577 -0.780 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.932 1.450 -3.390 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.983 0.792 -1.343 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.074 1.230 -2.648 1.00 0.00 C ATOM 149 OH TYR A 13 -14.310 1.446 -3.214 1.00 0.00 O ATOM 0 H TYR A 13 -9.710 -2.156 -0.111 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.311 -0.776 -2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.308 0.614 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.541 1.350 -1.195 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.802 1.404 -3.403 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.672 0.236 0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.006 1.792 -4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.878 0.618 -0.765 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.010 1.243 -2.559 1.00 0.00 H new ATOM 159 N GLU A 14 -6.262 -1.410 -1.081 1.00 0.00 N ATOM 160 CA GLU A 14 -5.005 -1.681 -0.394 1.00 0.00 C ATOM 161 C GLU A 14 -3.824 -1.115 -1.176 1.00 0.00 C ATOM 162 O GLU A 14 -3.648 -1.410 -2.359 1.00 0.00 O ATOM 163 CB GLU A 14 -4.823 -3.187 -0.193 1.00 0.00 C ATOM 164 CG GLU A 14 -3.563 -3.551 0.574 1.00 0.00 C ATOM 165 CD GLU A 14 -3.097 -4.966 0.293 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.868 -5.910 0.567 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.962 -5.130 -0.201 1.00 0.00 O ATOM 0 H GLU A 14 -6.222 -1.521 -2.094 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.040 -1.193 0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.689 -3.581 0.339 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.799 -3.675 -1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.768 -2.852 0.312 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.747 -3.439 1.642 1.00 0.00 H new ATOM 174 N CYS A 15 -3.016 -0.298 -0.508 1.00 0.00 N ATOM 175 CA CYS A 15 -1.852 0.311 -1.139 1.00 0.00 C ATOM 176 C CYS A 15 -0.812 -0.746 -1.499 1.00 0.00 C ATOM 177 O CYS A 15 -0.731 -1.795 -0.860 1.00 0.00 O ATOM 178 CB CYS A 15 -1.231 1.356 -0.210 1.00 0.00 C ATOM 179 SG CYS A 15 -0.385 2.715 -1.079 1.00 0.00 S ATOM 0 H CYS A 15 -3.147 -0.043 0.471 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.181 0.799 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.014 1.775 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.518 0.862 0.450 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.813 2.779 -2.305 1.00 0.00 H new ATOM 184 N SER A 16 -0.019 -0.462 -2.527 1.00 0.00 N ATOM 185 CA SER A 16 1.013 -1.389 -2.976 1.00 0.00 C ATOM 186 C SER A 16 2.404 -0.809 -2.741 1.00 0.00 C ATOM 187 O SER A 16 3.292 -1.485 -2.221 1.00 0.00 O ATOM 188 CB SER A 16 0.827 -1.714 -4.459 1.00 0.00 C ATOM 189 OG SER A 16 1.304 -3.014 -4.761 1.00 0.00 O ATOM 0 H SER A 16 -0.071 0.403 -3.065 1.00 0.00 H new ATOM 0 HA SER A 16 0.919 -2.307 -2.396 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.229 -1.641 -4.721 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.357 -0.979 -5.065 1.00 0.00 H new ATOM 0 HG SER A 16 1.172 -3.198 -5.715 1.00 0.00 H new ATOM 195 N VAL A 17 2.587 0.450 -3.128 1.00 0.00 N ATOM 196 CA VAL A 17 3.869 1.123 -2.959 1.00 0.00 C ATOM 197 C VAL A 17 4.449 0.861 -1.574 1.00 0.00 C ATOM 198 O VAL A 17 5.648 0.623 -1.426 1.00 0.00 O ATOM 199 CB VAL A 17 3.736 2.643 -3.169 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.806 2.987 -4.649 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.441 3.154 -2.556 1.00 0.00 C ATOM 0 H VAL A 17 1.863 1.024 -3.561 1.00 0.00 H new ATOM 0 HA VAL A 17 4.542 0.717 -3.714 1.00 0.00 H new ATOM 0 HB VAL A 17 4.569 3.135 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.710 4.065 -4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.763 2.657 -5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.996 2.485 -5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.363 4.230 -2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.594 2.656 -3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.436 2.943 -1.487 1.00 0.00 H new ATOM 211 N CYS A 18 3.591 0.906 -0.561 1.00 0.00 N ATOM 212 CA CYS A 18 4.017 0.673 0.814 1.00 0.00 C ATOM 213 C CYS A 18 3.353 -0.576 1.385 1.00 0.00 C ATOM 214 O CYS A 18 3.931 -1.274 2.217 1.00 0.00 O ATOM 215 CB CYS A 18 3.683 1.886 1.685 1.00 0.00 C ATOM 216 SG CYS A 18 1.913 2.055 2.078 1.00 0.00 S ATOM 0 H CYS A 18 2.596 1.102 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 18 5.096 0.520 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.246 1.817 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.019 2.789 1.175 1.00 0.00 H new ATOM 0 HG CYS A 18 1.755 2.974 2.984 1.00 0.00 H new ATOM 221 N GLY A 19 2.134 -0.852 0.931 1.00 0.00 N ATOM 222 CA GLY A 19 1.411 -2.016 1.408 1.00 0.00 C ATOM 223 C GLY A 19 0.516 -1.700 2.590 1.00 0.00 C ATOM 224 O GLY A 19 0.817 -2.074 3.724 1.00 0.00 O ATOM 0 H GLY A 19 1.635 -0.290 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.806 -2.422 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.123 -2.791 1.693 1.00 0.00 H new ATOM 228 N LYS A 20 -0.587 -1.007 2.327 1.00 0.00 N ATOM 229 CA LYS A 20 -1.529 -0.639 3.377 1.00 0.00 C ATOM 230 C LYS A 20 -2.958 -0.985 2.972 1.00 0.00 C ATOM 231 O LYS A 20 -3.228 -1.287 1.809 1.00 0.00 O ATOM 232 CB LYS A 20 -1.422 0.856 3.685 1.00 0.00 C ATOM 233 CG LYS A 20 -1.957 1.234 5.056 1.00 0.00 C ATOM 234 CD LYS A 20 -1.404 2.571 5.520 1.00 0.00 C ATOM 235 CE LYS A 20 0.042 2.448 5.975 1.00 0.00 C ATOM 236 NZ LYS A 20 0.162 1.667 7.237 1.00 0.00 N ATOM 0 H LYS A 20 -0.850 -0.689 1.394 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.277 -1.207 4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.377 1.159 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.967 1.415 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.045 1.281 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.693 0.460 5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.471 3.295 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.013 2.953 6.339 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.629 1.967 5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.462 3.443 6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.093 1.842 7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.585 1.959 7.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.062 0.653 7.029 1.00 0.00 H new ATOM 250 N ALA A 21 -3.870 -0.938 3.937 1.00 0.00 N ATOM 251 CA ALA A 21 -5.272 -1.243 3.679 1.00 0.00 C ATOM 252 C ALA A 21 -6.174 -0.102 4.134 1.00 0.00 C ATOM 253 O ALA A 21 -5.822 0.660 5.035 1.00 0.00 O ATOM 254 CB ALA A 21 -5.666 -2.539 4.373 1.00 0.00 C ATOM 0 H ALA A 21 -3.663 -0.692 4.905 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.400 -1.366 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.715 -2.755 4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.049 -3.355 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.516 -2.436 5.448 1.00 0.00 H new ATOM 260 N PHE A 22 -7.340 0.012 3.506 1.00 0.00 N ATOM 261 CA PHE A 22 -8.293 1.062 3.845 1.00 0.00 C ATOM 262 C PHE A 22 -9.723 0.609 3.569 1.00 0.00 C ATOM 263 O PHE A 22 -9.948 -0.446 2.976 1.00 0.00 O ATOM 264 CB PHE A 22 -7.986 2.334 3.051 1.00 0.00 C ATOM 265 CG PHE A 22 -6.546 2.753 3.123 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.595 2.157 2.310 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.142 3.743 4.005 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.269 2.541 2.374 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.817 4.131 4.072 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.879 3.529 3.257 1.00 0.00 C ATOM 0 H PHE A 22 -7.647 -0.611 2.759 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.198 1.275 4.910 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.258 2.176 2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.611 3.145 3.424 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.894 1.383 1.618 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.870 4.216 4.647 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.538 2.069 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.515 4.905 4.762 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.843 3.830 3.310 1.00 0.00 H new ATOM 280 N SER A 23 -10.687 1.414 4.003 1.00 0.00 N ATOM 281 CA SER A 23 -12.096 1.095 3.807 1.00 0.00 C ATOM 282 C SER A 23 -12.631 1.753 2.539 1.00 0.00 C ATOM 283 O SER A 23 -13.247 1.098 1.698 1.00 0.00 O ATOM 284 CB SER A 23 -12.917 1.548 5.016 1.00 0.00 C ATOM 285 OG SER A 23 -12.319 2.668 5.647 1.00 0.00 O ATOM 0 H SER A 23 -10.518 2.292 4.493 1.00 0.00 H new ATOM 0 HA SER A 23 -12.186 0.014 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.928 1.802 4.698 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.004 0.728 5.729 1.00 0.00 H new ATOM 0 HG SER A 23 -12.863 2.940 6.415 1.00 0.00 H new ATOM 291 N HIS A 24 -12.392 3.055 2.410 1.00 0.00 N ATOM 292 CA HIS A 24 -12.849 3.803 1.244 1.00 0.00 C ATOM 293 C HIS A 24 -11.674 4.189 0.352 1.00 0.00 C ATOM 294 O HIS A 24 -10.544 4.325 0.821 1.00 0.00 O ATOM 295 CB HIS A 24 -13.606 5.058 1.683 1.00 0.00 C ATOM 296 CG HIS A 24 -14.762 5.401 0.794 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.711 6.401 -0.154 1.00 0.00 N ATOM 298 CD2 HIS A 24 -16.004 4.871 0.713 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.872 6.471 -0.779 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.675 5.553 -0.272 1.00 0.00 N ATOM 0 H HIS A 24 -11.885 3.613 3.097 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.521 3.163 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.970 4.916 2.700 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.914 5.900 1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.395 4.062 1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.123 7.162 -1.571 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.637 5.379 -0.564 1.00 0.00 H new ATOM 308 N ARG A 25 -11.948 4.364 -0.937 1.00 0.00 N ATOM 309 CA ARG A 25 -10.913 4.732 -1.895 1.00 0.00 C ATOM 310 C ARG A 25 -10.324 6.100 -1.561 1.00 0.00 C ATOM 311 O ARG A 25 -9.106 6.271 -1.533 1.00 0.00 O ATOM 312 CB ARG A 25 -11.484 4.744 -3.315 1.00 0.00 C ATOM 313 CG ARG A 25 -10.435 4.531 -4.394 1.00 0.00 C ATOM 314 CD ARG A 25 -11.073 4.183 -5.730 1.00 0.00 C ATOM 315 NE ARG A 25 -10.090 3.703 -6.697 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.186 4.484 -7.276 1.00 0.00 C ATOM 317 NH1 ARG A 25 -9.139 5.777 -6.986 1.00 0.00 N ATOM 318 NH2 ARG A 25 -8.324 3.973 -8.147 1.00 0.00 N ATOM 0 H ARG A 25 -12.878 4.257 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.118 3.989 -1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.243 3.966 -3.399 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.984 5.697 -3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.833 5.433 -4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.759 3.731 -4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.836 3.419 -5.579 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.577 5.062 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.098 2.713 -6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.798 6.174 -6.317 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.443 6.375 -7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.356 2.979 -8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.630 4.575 -8.591 1.00 0.00 H new ATOM 332 N GLN A 26 -11.198 7.069 -1.309 1.00 0.00 N ATOM 333 CA GLN A 26 -10.764 8.421 -0.978 1.00 0.00 C ATOM 334 C GLN A 26 -9.724 8.401 0.138 1.00 0.00 C ATOM 335 O GLN A 26 -8.796 9.210 0.149 1.00 0.00 O ATOM 336 CB GLN A 26 -11.962 9.276 -0.560 1.00 0.00 C ATOM 337 CG GLN A 26 -12.422 9.022 0.866 1.00 0.00 C ATOM 338 CD GLN A 26 -13.816 9.554 1.133 1.00 0.00 C ATOM 339 OE1 GLN A 26 -14.697 9.476 0.277 1.00 0.00 O ATOM 340 NE2 GLN A 26 -14.024 10.099 2.326 1.00 0.00 N ATOM 0 H GLN A 26 -12.210 6.943 -1.328 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.308 8.857 -1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.701 10.329 -0.667 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.791 9.082 -1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.402 7.950 1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.721 9.488 1.558 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.265 10.143 3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -14.943 10.474 2.562 1.00 0.00 H new ATOM 349 N SER A 27 -9.887 7.473 1.075 1.00 0.00 N ATOM 350 CA SER A 27 -8.964 7.350 2.197 1.00 0.00 C ATOM 351 C SER A 27 -7.615 6.807 1.735 1.00 0.00 C ATOM 352 O SER A 27 -6.578 7.098 2.333 1.00 0.00 O ATOM 353 CB SER A 27 -9.554 6.435 3.272 1.00 0.00 C ATOM 354 OG SER A 27 -10.423 7.152 4.132 1.00 0.00 O ATOM 0 H SER A 27 -10.649 6.795 1.080 1.00 0.00 H new ATOM 0 HA SER A 27 -8.810 8.343 2.619 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.098 5.617 2.799 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.749 5.987 3.855 1.00 0.00 H new ATOM 0 HG SER A 27 -10.788 6.544 4.809 1.00 0.00 H new ATOM 360 N LEU A 28 -7.637 6.017 0.668 1.00 0.00 N ATOM 361 CA LEU A 28 -6.416 5.433 0.123 1.00 0.00 C ATOM 362 C LEU A 28 -5.623 6.467 -0.668 1.00 0.00 C ATOM 363 O LEU A 28 -4.392 6.473 -0.643 1.00 0.00 O ATOM 364 CB LEU A 28 -6.754 4.238 -0.771 1.00 0.00 C ATOM 365 CG LEU A 28 -5.633 3.748 -1.688 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.446 3.265 -0.868 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.137 2.641 -2.602 1.00 0.00 C ATOM 0 H LEU A 28 -8.487 5.766 0.163 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.802 5.093 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.064 3.409 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.612 4.503 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.306 4.583 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.658 2.920 -1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.069 4.084 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.759 2.444 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.326 2.305 -3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.492 1.805 -1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.955 3.019 -3.215 1.00 0.00 H new ATOM 379 N SER A 29 -6.336 7.343 -1.369 1.00 0.00 N ATOM 380 CA SER A 29 -5.699 8.381 -2.170 1.00 0.00 C ATOM 381 C SER A 29 -4.900 9.335 -1.286 1.00 0.00 C ATOM 382 O SER A 29 -3.683 9.458 -1.427 1.00 0.00 O ATOM 383 CB SER A 29 -6.750 9.161 -2.962 1.00 0.00 C ATOM 384 OG SER A 29 -7.993 9.178 -2.282 1.00 0.00 O ATOM 0 H SER A 29 -7.356 7.354 -1.398 1.00 0.00 H new ATOM 0 HA SER A 29 -5.014 7.899 -2.867 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.405 10.183 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.877 8.710 -3.946 1.00 0.00 H new ATOM 0 HG SER A 29 -7.837 9.250 -1.317 1.00 0.00 H new ATOM 390 N VAL A 30 -5.595 10.008 -0.374 1.00 0.00 N ATOM 391 CA VAL A 30 -4.952 10.950 0.534 1.00 0.00 C ATOM 392 C VAL A 30 -3.729 10.327 1.197 1.00 0.00 C ATOM 393 O VAL A 30 -2.772 11.023 1.539 1.00 0.00 O ATOM 394 CB VAL A 30 -5.926 11.431 1.626 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.190 12.247 2.677 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.060 12.237 1.011 1.00 0.00 C ATOM 0 H VAL A 30 -6.603 9.918 -0.245 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.640 11.805 -0.066 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.356 10.557 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.895 12.578 3.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.417 11.633 3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.730 13.116 2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.738 12.569 1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.651 13.105 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.604 11.615 0.300 1.00 0.00 H new ATOM 406 N HIS A 31 -3.766 9.010 1.376 1.00 0.00 N ATOM 407 CA HIS A 31 -2.660 8.292 1.998 1.00 0.00 C ATOM 408 C HIS A 31 -1.466 8.207 1.051 1.00 0.00 C ATOM 409 O HIS A 31 -0.344 8.552 1.420 1.00 0.00 O ATOM 410 CB HIS A 31 -3.102 6.887 2.408 1.00 0.00 C ATOM 411 CG HIS A 31 -1.988 5.885 2.412 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.148 5.699 3.489 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.580 5.012 1.462 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.270 4.755 3.200 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.511 4.321 1.976 1.00 0.00 N ATOM 0 H HIS A 31 -4.550 8.419 1.099 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.357 8.843 2.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.544 6.930 3.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.882 6.547 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.015 4.883 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.512 4.399 3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.012 3.591 1.492 1.00 0.00 H new ATOM 423 N GLN A 32 -1.718 7.744 -0.169 1.00 0.00 N ATOM 424 CA GLN A 32 -0.663 7.612 -1.168 1.00 0.00 C ATOM 425 C GLN A 32 0.184 8.878 -1.236 1.00 0.00 C ATOM 426 O GLN A 32 1.332 8.846 -1.678 1.00 0.00 O ATOM 427 CB GLN A 32 -1.267 7.314 -2.541 1.00 0.00 C ATOM 428 CG GLN A 32 -1.808 5.899 -2.674 1.00 0.00 C ATOM 429 CD GLN A 32 -2.097 5.517 -4.112 1.00 0.00 C ATOM 430 OE1 GLN A 32 -2.157 6.375 -4.994 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.277 4.225 -4.357 1.00 0.00 N ATOM 0 H GLN A 32 -2.642 7.454 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.020 6.782 -0.874 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.073 8.022 -2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.508 7.477 -3.306 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.087 5.198 -2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.722 5.807 -2.087 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.218 3.549 -3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.474 3.909 -5.306 1.00 0.00 H new ATOM 440 N ARG A 33 -0.391 9.993 -0.796 1.00 0.00 N ATOM 441 CA ARG A 33 0.311 11.271 -0.808 1.00 0.00 C ATOM 442 C ARG A 33 1.628 11.175 -0.045 1.00 0.00 C ATOM 443 O ARG A 33 2.649 11.711 -0.478 1.00 0.00 O ATOM 444 CB ARG A 33 -0.567 12.365 -0.197 1.00 0.00 C ATOM 445 CG ARG A 33 -1.864 12.599 -0.953 1.00 0.00 C ATOM 446 CD ARG A 33 -2.721 13.656 -0.275 1.00 0.00 C ATOM 447 NE ARG A 33 -2.300 15.010 -0.624 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.637 16.088 0.075 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.396 15.971 1.156 1.00 0.00 N ATOM 450 NH2 ARG A 33 -2.213 17.286 -0.306 1.00 0.00 N ATOM 0 H ARG A 33 -1.341 10.037 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 33 0.530 11.527 -1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.800 12.098 0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.002 13.297 -0.165 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.641 12.910 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.421 11.665 -1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.763 13.516 -0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.667 13.527 0.806 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.715 15.135 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.723 15.051 1.453 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.653 16.801 1.691 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.628 17.380 -1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.472 18.113 0.231 1.00 0.00 H new ATOM 464 N ILE A 34 1.598 10.490 1.093 1.00 0.00 N ATOM 465 CA ILE A 34 2.790 10.323 1.916 1.00 0.00 C ATOM 466 C ILE A 34 3.971 9.840 1.082 1.00 0.00 C ATOM 467 O ILE A 34 5.128 10.006 1.469 1.00 0.00 O ATOM 468 CB ILE A 34 2.546 9.328 3.066 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.554 7.892 2.536 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.228 9.634 3.761 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.399 6.848 3.619 1.00 0.00 C ATOM 0 H ILE A 34 0.761 10.042 1.466 1.00 0.00 H new ATOM 0 HA ILE A 34 3.022 11.301 2.337 1.00 0.00 H new ATOM 0 HB ILE A 34 3.351 9.432 3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.747 7.776 1.812 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.488 7.715 2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.070 8.922 4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.257 10.645 4.167 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.411 9.554 3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.413 5.854 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.220 6.937 4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.452 6.999 4.137 1.00 0.00 H new ATOM 483 N HIS A 35 3.672 9.242 -0.067 1.00 0.00 N ATOM 484 CA HIS A 35 4.709 8.736 -0.959 1.00 0.00 C ATOM 485 C HIS A 35 5.122 9.800 -1.971 1.00 0.00 C ATOM 486 O HIS A 35 5.557 9.483 -3.078 1.00 0.00 O ATOM 487 CB HIS A 35 4.218 7.485 -1.689 1.00 0.00 C ATOM 488 CG HIS A 35 3.480 6.527 -0.806 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.979 6.075 0.397 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.271 5.936 -0.956 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.110 5.246 0.948 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.065 5.145 0.147 1.00 0.00 N ATOM 0 H HIS A 35 2.720 9.096 -0.402 1.00 0.00 H new ATOM 0 HA HIS A 35 5.578 8.477 -0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.567 7.785 -2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.073 6.974 -2.132 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.595 6.063 -1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.233 4.738 1.893 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.239 4.572 0.320 1.00 0.00 H new