USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 148:sc= 0.769 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.0756 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.45 K(o=-6.6,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.88! C(o=-6.6!,f=-6.2!) USER MOD Single : A 14 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.918) USER MOD Single : A 16 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.79!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.169 USER MOD Single : A 27 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.3) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.887 -3.638 -0.559 1.00 0.00 N ATOM 149 CA PHE A 13 -6.931 -2.561 -0.329 1.00 0.00 C ATOM 150 C PHE A 13 -5.666 -3.090 0.340 1.00 0.00 C ATOM 151 O PHE A 13 -5.715 -3.640 1.440 1.00 0.00 O ATOM 152 CB PHE A 13 -7.561 -1.468 0.537 1.00 0.00 C ATOM 153 CG PHE A 13 -8.877 -0.970 0.011 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.921 -0.081 -1.052 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.068 -1.390 0.578 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.131 0.379 -1.537 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.281 -0.934 0.097 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.312 -0.049 -0.963 1.00 0.00 C ATOM 0 HA PHE A 13 -6.659 -2.137 -1.296 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.705 -1.853 1.546 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.868 -0.630 0.611 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.001 0.256 -1.506 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.049 -2.083 1.406 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.153 1.073 -2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.203 -1.269 0.549 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.258 0.308 -1.342 1.00 0.00 H new ATOM 168 N LYS A 14 -4.533 -2.919 -0.333 1.00 0.00 N ATOM 169 CA LYS A 14 -3.253 -3.377 0.195 1.00 0.00 C ATOM 170 C LYS A 14 -2.174 -2.316 0.003 1.00 0.00 C ATOM 171 O LYS A 14 -1.864 -1.928 -1.124 1.00 0.00 O ATOM 172 CB LYS A 14 -2.832 -4.678 -0.492 1.00 0.00 C ATOM 173 CG LYS A 14 -1.390 -5.071 -0.218 1.00 0.00 C ATOM 174 CD LYS A 14 -0.446 -4.485 -1.255 1.00 0.00 C ATOM 175 CE LYS A 14 0.888 -5.215 -1.269 1.00 0.00 C ATOM 176 NZ LYS A 14 1.867 -4.563 -2.183 1.00 0.00 N ATOM 0 H LYS A 14 -4.475 -2.467 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.372 -3.559 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.488 -5.483 -0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.973 -4.573 -1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.100 -4.727 0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.302 -6.157 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.905 -4.545 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.282 -3.428 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.297 -5.244 -0.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.733 -6.248 -1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.320 -5.285 -2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.373 -3.876 -2.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.592 -4.072 -1.622 1.00 0.00 H new ATOM 190 N CYS A 15 -1.603 -1.852 1.110 1.00 0.00 N ATOM 191 CA CYS A 15 -0.558 -0.837 1.064 1.00 0.00 C ATOM 192 C CYS A 15 0.675 -1.359 0.333 1.00 0.00 C ATOM 193 O CYS A 15 1.048 -2.523 0.476 1.00 0.00 O ATOM 194 CB CYS A 15 -0.179 -0.401 2.481 1.00 0.00 C ATOM 195 SG CYS A 15 1.090 0.904 2.543 1.00 0.00 S ATOM 0 H CYS A 15 -1.847 -2.163 2.050 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.945 0.023 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.074 -0.047 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.181 -1.269 3.033 1.00 0.00 H new ATOM 0 HG CYS A 15 0.889 1.655 3.585 1.00 0.00 H new ATOM 200 N ASN A 16 1.305 -0.489 -0.450 1.00 0.00 N ATOM 201 CA ASN A 16 2.496 -0.862 -1.204 1.00 0.00 C ATOM 202 C ASN A 16 3.758 -0.351 -0.514 1.00 0.00 C ATOM 203 O ASN A 16 4.863 -0.810 -0.802 1.00 0.00 O ATOM 204 CB ASN A 16 2.419 -0.306 -2.627 1.00 0.00 C ATOM 205 CG ASN A 16 3.463 -0.916 -3.543 1.00 0.00 C ATOM 206 OD1 ASN A 16 4.647 -0.959 -3.211 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.026 -1.392 -4.703 1.00 0.00 N ATOM 0 H ASN A 16 1.010 0.479 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 16 2.542 -1.950 -1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.426 -0.495 -3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.551 0.776 -2.599 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.682 -1.815 -5.360 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.035 -1.335 -4.937 1.00 0.00 H new ATOM 214 N GLU A 17 3.584 0.600 0.398 1.00 0.00 N ATOM 215 CA GLU A 17 4.709 1.172 1.128 1.00 0.00 C ATOM 216 C GLU A 17 5.265 0.175 2.140 1.00 0.00 C ATOM 217 O GLU A 17 6.477 0.078 2.332 1.00 0.00 O ATOM 218 CB GLU A 17 4.281 2.456 1.843 1.00 0.00 C ATOM 219 CG GLU A 17 3.640 3.481 0.923 1.00 0.00 C ATOM 220 CD GLU A 17 3.877 4.906 1.383 1.00 0.00 C ATOM 221 OE1 GLU A 17 5.048 5.341 1.388 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.892 5.587 1.737 1.00 0.00 O ATOM 0 H GLU A 17 2.676 0.990 0.649 1.00 0.00 H new ATOM 0 HA GLU A 17 5.493 1.408 0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.578 2.203 2.636 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.153 2.904 2.320 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.037 3.358 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.567 3.294 0.868 1.00 0.00 H new ATOM 229 N CYS A 18 4.370 -0.566 2.785 1.00 0.00 N ATOM 230 CA CYS A 18 4.769 -1.556 3.778 1.00 0.00 C ATOM 231 C CYS A 18 4.288 -2.949 3.381 1.00 0.00 C ATOM 232 O CYS A 18 5.045 -3.917 3.434 1.00 0.00 O ATOM 233 CB CYS A 18 4.210 -1.184 5.153 1.00 0.00 C ATOM 234 SG CYS A 18 2.391 -1.205 5.246 1.00 0.00 S ATOM 0 H CYS A 18 3.363 -0.499 2.637 1.00 0.00 H new ATOM 0 HA CYS A 18 5.858 -1.567 3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.609 -1.876 5.895 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.565 -0.189 5.421 1.00 0.00 H new ATOM 0 HG CYS A 18 1.899 -0.480 4.286 1.00 0.00 H new ATOM 239 N GLY A 19 3.023 -3.041 2.982 1.00 0.00 N ATOM 240 CA GLY A 19 2.463 -4.319 2.582 1.00 0.00 C ATOM 241 C GLY A 19 1.294 -4.737 3.452 1.00 0.00 C ATOM 242 O GLY A 19 1.010 -5.927 3.593 1.00 0.00 O ATOM 0 H GLY A 19 2.376 -2.254 2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.137 -4.260 1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.239 -5.083 2.629 1.00 0.00 H new ATOM 246 N LYS A 20 0.615 -3.758 4.039 1.00 0.00 N ATOM 247 CA LYS A 20 -0.529 -4.029 4.901 1.00 0.00 C ATOM 248 C LYS A 20 -1.797 -4.224 4.076 1.00 0.00 C ATOM 249 O LYS A 20 -1.754 -4.241 2.846 1.00 0.00 O ATOM 250 CB LYS A 20 -0.727 -2.884 5.897 1.00 0.00 C ATOM 251 CG LYS A 20 0.023 -3.079 7.204 1.00 0.00 C ATOM 252 CD LYS A 20 -0.717 -2.446 8.370 1.00 0.00 C ATOM 253 CE LYS A 20 -1.666 -3.435 9.031 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.934 -3.082 10.452 1.00 0.00 N ATOM 0 H LYS A 20 0.837 -2.768 3.933 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.328 -4.949 5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.401 -1.952 5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.791 -2.779 6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.157 -4.144 7.392 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.018 -2.642 7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.002 -2.083 9.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.279 -1.580 8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.606 -3.460 8.480 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.240 -4.437 8.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.584 -3.780 10.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.041 -3.083 10.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.364 -2.136 10.500 1.00 0.00 H new ATOM 268 N THR A 21 -2.927 -4.370 4.762 1.00 0.00 N ATOM 269 CA THR A 21 -4.208 -4.564 4.093 1.00 0.00 C ATOM 270 C THR A 21 -5.355 -4.017 4.934 1.00 0.00 C ATOM 271 O THR A 21 -5.318 -4.072 6.164 1.00 0.00 O ATOM 272 CB THR A 21 -4.467 -6.053 3.796 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.464 -6.803 5.016 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.413 -6.608 2.851 1.00 0.00 C ATOM 0 H THR A 21 -2.981 -4.358 5.781 1.00 0.00 H new ATOM 0 HA THR A 21 -4.159 -4.017 3.151 1.00 0.00 H new ATOM 0 HB THR A 21 -5.443 -6.141 3.318 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.631 -7.748 4.819 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.617 -7.661 2.656 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.438 -6.054 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.428 -6.508 3.306 1.00 0.00 H new ATOM 282 N PHE A 22 -6.375 -3.490 4.264 1.00 0.00 N ATOM 283 CA PHE A 22 -7.535 -2.933 4.951 1.00 0.00 C ATOM 284 C PHE A 22 -8.817 -3.224 4.177 1.00 0.00 C ATOM 285 O PHE A 22 -8.849 -3.130 2.950 1.00 0.00 O ATOM 286 CB PHE A 22 -7.368 -1.424 5.135 1.00 0.00 C ATOM 287 CG PHE A 22 -5.982 -1.020 5.549 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.936 -1.056 4.641 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.725 -0.602 6.845 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.659 -0.686 5.019 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.450 -0.230 7.229 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.416 -0.271 6.314 1.00 0.00 C ATOM 0 H PHE A 22 -6.422 -3.437 3.246 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.608 -3.406 5.930 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.620 -0.922 4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.078 -1.077 5.885 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.121 -1.377 3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.530 -0.566 7.564 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.852 -0.721 4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.263 0.092 8.243 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.419 0.021 6.611 1.00 0.00 H new ATOM 302 N SER A 23 -9.872 -3.579 4.903 1.00 0.00 N ATOM 303 CA SER A 23 -11.156 -3.888 4.285 1.00 0.00 C ATOM 304 C SER A 23 -11.680 -2.693 3.494 1.00 0.00 C ATOM 305 O SER A 23 -12.112 -2.833 2.349 1.00 0.00 O ATOM 306 CB SER A 23 -12.175 -4.294 5.352 1.00 0.00 C ATOM 307 OG SER A 23 -13.488 -4.318 4.820 1.00 0.00 O ATOM 0 H SER A 23 -9.863 -3.660 5.920 1.00 0.00 H new ATOM 0 HA SER A 23 -11.009 -4.721 3.597 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.921 -5.278 5.746 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.130 -3.595 6.187 1.00 0.00 H new ATOM 0 HG SER A 23 -14.120 -4.582 5.521 1.00 0.00 H new ATOM 313 N HIS A 24 -11.639 -1.517 4.113 1.00 0.00 N ATOM 314 CA HIS A 24 -12.109 -0.297 3.468 1.00 0.00 C ATOM 315 C HIS A 24 -10.936 0.592 3.067 1.00 0.00 C ATOM 316 O HIS A 24 -9.849 0.497 3.638 1.00 0.00 O ATOM 317 CB HIS A 24 -13.049 0.469 4.400 1.00 0.00 C ATOM 318 CG HIS A 24 -14.485 0.067 4.265 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.052 -0.957 4.993 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.472 0.560 3.480 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.325 -1.079 4.661 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.605 -0.169 3.745 1.00 0.00 N ATOM 0 H HIS A 24 -11.285 -1.384 5.060 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.654 -0.579 2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.732 0.313 5.431 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.958 1.536 4.197 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.384 1.375 2.777 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.018 -1.800 5.069 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.515 -0.030 3.306 1.00 0.00 H new ATOM 330 N SER A 25 -11.163 1.455 2.082 1.00 0.00 N ATOM 331 CA SER A 25 -10.123 2.357 1.601 1.00 0.00 C ATOM 332 C SER A 25 -9.754 3.379 2.672 1.00 0.00 C ATOM 333 O SER A 25 -8.586 3.518 3.036 1.00 0.00 O ATOM 334 CB SER A 25 -10.588 3.076 0.333 1.00 0.00 C ATOM 335 OG SER A 25 -11.764 3.830 0.576 1.00 0.00 O ATOM 0 H SER A 25 -12.058 1.549 1.601 1.00 0.00 H new ATOM 0 HA SER A 25 -9.239 1.763 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.797 3.735 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.776 2.346 -0.454 1.00 0.00 H new ATOM 0 HG SER A 25 -12.040 4.281 -0.249 1.00 0.00 H new ATOM 341 N ALA A 26 -10.757 4.092 3.172 1.00 0.00 N ATOM 342 CA ALA A 26 -10.539 5.100 4.203 1.00 0.00 C ATOM 343 C ALA A 26 -9.415 4.687 5.146 1.00 0.00 C ATOM 344 O ALA A 26 -8.628 5.521 5.594 1.00 0.00 O ATOM 345 CB ALA A 26 -11.823 5.343 4.983 1.00 0.00 C ATOM 0 H ALA A 26 -11.729 3.991 2.880 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.243 6.028 3.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.646 6.098 5.749 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.601 5.691 4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.143 4.414 5.455 1.00 0.00 H new ATOM 351 N HIS A 27 -9.345 3.393 5.445 1.00 0.00 N ATOM 352 CA HIS A 27 -8.316 2.869 6.336 1.00 0.00 C ATOM 353 C HIS A 27 -6.939 2.951 5.683 1.00 0.00 C ATOM 354 O HIS A 27 -5.983 3.441 6.286 1.00 0.00 O ATOM 355 CB HIS A 27 -8.629 1.421 6.715 1.00 0.00 C ATOM 356 CG HIS A 27 -9.937 1.258 7.427 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.875 0.313 7.069 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.459 1.924 8.482 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.919 0.406 7.872 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.692 1.376 8.740 1.00 0.00 N ATOM 0 H HIS A 27 -9.988 2.689 5.083 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.307 3.479 7.239 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.638 0.811 5.812 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.829 1.039 7.349 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.993 2.736 9.021 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.807 -0.207 7.827 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.328 1.670 9.481 1.00 0.00 H new ATOM 368 N LEU A 28 -6.845 2.467 4.450 1.00 0.00 N ATOM 369 CA LEU A 28 -5.585 2.484 3.715 1.00 0.00 C ATOM 370 C LEU A 28 -5.091 3.913 3.515 1.00 0.00 C ATOM 371 O LEU A 28 -4.009 4.276 3.974 1.00 0.00 O ATOM 372 CB LEU A 28 -5.753 1.795 2.360 1.00 0.00 C ATOM 373 CG LEU A 28 -4.606 1.982 1.365 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.303 1.457 1.948 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.923 1.286 0.049 1.00 0.00 C ATOM 0 H LEU A 28 -7.626 2.058 3.938 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.843 1.942 4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.888 0.727 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.670 2.162 1.900 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.489 3.048 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.498 1.598 1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.069 2.000 2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.407 0.395 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.096 1.429 -0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.067 0.220 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.833 1.709 -0.376 1.00 0.00 H new ATOM 387 N SER A 29 -5.893 4.720 2.827 1.00 0.00 N ATOM 388 CA SER A 29 -5.537 6.109 2.565 1.00 0.00 C ATOM 389 C SER A 29 -5.005 6.782 3.827 1.00 0.00 C ATOM 390 O SER A 29 -3.993 7.481 3.793 1.00 0.00 O ATOM 391 CB SER A 29 -6.750 6.878 2.036 1.00 0.00 C ATOM 392 OG SER A 29 -6.420 8.230 1.769 1.00 0.00 O ATOM 0 H SER A 29 -6.793 4.435 2.441 1.00 0.00 H new ATOM 0 HA SER A 29 -4.751 6.120 1.810 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.117 6.403 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.558 6.835 2.766 1.00 0.00 H new ATOM 0 HG SER A 29 -7.211 8.699 1.431 1.00 0.00 H new ATOM 398 N LYS A 30 -5.696 6.565 4.941 1.00 0.00 N ATOM 399 CA LYS A 30 -5.296 7.148 6.216 1.00 0.00 C ATOM 400 C LYS A 30 -3.975 6.552 6.695 1.00 0.00 C ATOM 401 O LYS A 30 -3.106 7.267 7.194 1.00 0.00 O ATOM 402 CB LYS A 30 -6.382 6.918 7.269 1.00 0.00 C ATOM 403 CG LYS A 30 -6.445 8.008 8.325 1.00 0.00 C ATOM 404 CD LYS A 30 -7.502 7.707 9.374 1.00 0.00 C ATOM 405 CE LYS A 30 -6.935 6.876 10.515 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.002 6.398 11.437 1.00 0.00 N ATOM 0 H LYS A 30 -6.537 5.989 4.986 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.161 8.220 6.071 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.350 6.849 6.772 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.205 5.960 7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.472 8.107 8.806 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.664 8.964 7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.902 8.642 9.767 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.333 7.174 8.912 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.397 6.020 10.108 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.212 7.471 11.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.575 5.836 12.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.500 7.215 11.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.678 5.809 10.910 1.00 0.00 H new ATOM 420 N HIS A 31 -3.832 5.240 6.539 1.00 0.00 N ATOM 421 CA HIS A 31 -2.616 4.550 6.954 1.00 0.00 C ATOM 422 C HIS A 31 -1.442 4.929 6.057 1.00 0.00 C ATOM 423 O HIS A 31 -0.287 4.661 6.385 1.00 0.00 O ATOM 424 CB HIS A 31 -2.828 3.036 6.923 1.00 0.00 C ATOM 425 CG HIS A 31 -1.556 2.255 6.795 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.819 1.833 7.881 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.892 1.818 5.699 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.244 1.173 7.460 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.223 1.149 6.140 1.00 0.00 N ATOM 0 H HIS A 31 -4.542 4.634 6.129 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.384 4.857 7.974 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.342 2.731 7.835 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.483 2.786 6.089 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.185 1.968 4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.002 0.728 8.088 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.922 0.705 5.544 1.00 0.00 H new ATOM 437 N GLN A 32 -1.747 5.553 4.924 1.00 0.00 N ATOM 438 CA GLN A 32 -0.717 5.968 3.979 1.00 0.00 C ATOM 439 C GLN A 32 -0.044 7.257 4.438 1.00 0.00 C ATOM 440 O GLN A 32 1.142 7.475 4.187 1.00 0.00 O ATOM 441 CB GLN A 32 -1.320 6.162 2.586 1.00 0.00 C ATOM 442 CG GLN A 32 -1.708 4.860 1.905 1.00 0.00 C ATOM 443 CD GLN A 32 -1.665 4.957 0.393 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.509 6.043 -0.167 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.801 3.819 -0.278 1.00 0.00 N ATOM 0 H GLN A 32 -2.699 5.782 4.638 1.00 0.00 H new ATOM 0 HA GLN A 32 0.037 5.182 3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.202 6.797 2.666 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.602 6.691 1.959 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.035 4.068 2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.712 4.576 2.219 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.928 2.942 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.778 3.822 -1.298 1.00 0.00 H new ATOM 454 N LEU A 33 -0.808 8.110 5.113 1.00 0.00 N ATOM 455 CA LEU A 33 -0.286 9.379 5.608 1.00 0.00 C ATOM 456 C LEU A 33 0.835 9.150 6.617 1.00 0.00 C ATOM 457 O LEU A 33 1.662 10.031 6.852 1.00 0.00 O ATOM 458 CB LEU A 33 -1.406 10.198 6.249 1.00 0.00 C ATOM 459 CG LEU A 33 -2.587 10.547 5.342 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.817 10.881 6.172 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.230 11.706 4.423 1.00 0.00 C ATOM 0 H LEU A 33 -1.791 7.945 5.330 1.00 0.00 H new ATOM 0 HA LEU A 33 0.120 9.932 4.761 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.785 9.647 7.109 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.979 11.126 6.628 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.816 9.678 4.725 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.647 11.127 5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.085 10.022 6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.601 11.734 6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.082 11.940 3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.974 12.580 5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.378 11.429 3.803 1.00 0.00 H new ATOM 473 N ILE A 34 0.856 7.961 7.210 1.00 0.00 N ATOM 474 CA ILE A 34 1.877 7.615 8.191 1.00 0.00 C ATOM 475 C ILE A 34 3.237 7.432 7.528 1.00 0.00 C ATOM 476 O ILE A 34 4.277 7.682 8.140 1.00 0.00 O ATOM 477 CB ILE A 34 1.512 6.328 8.954 1.00 0.00 C ATOM 478 CG1 ILE A 34 1.992 5.098 8.180 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.010 6.259 9.190 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.419 3.797 8.698 1.00 0.00 C ATOM 0 H ILE A 34 0.178 7.221 7.028 1.00 0.00 H new ATOM 0 HA ILE A 34 1.929 8.443 8.897 1.00 0.00 H new ATOM 0 HB ILE A 34 2.011 6.343 9.923 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.723 5.212 7.130 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.080 5.051 8.227 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.232 5.344 9.730 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.306 7.121 9.777 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.509 6.263 8.232 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.802 2.968 8.103 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.710 3.661 9.740 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.332 3.824 8.625 1.00 0.00 H new ATOM 492 N HIS A 35 3.224 6.995 6.273 1.00 0.00 N ATOM 493 CA HIS A 35 4.457 6.781 5.524 1.00 0.00 C ATOM 494 C HIS A 35 5.046 8.108 5.055 1.00 0.00 C ATOM 495 O HIS A 35 6.264 8.261 4.969 1.00 0.00 O ATOM 496 CB HIS A 35 4.198 5.871 4.323 1.00 0.00 C ATOM 497 CG HIS A 35 4.050 4.426 4.687 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.062 3.688 5.265 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.001 3.582 4.552 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.641 2.453 5.470 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.393 2.362 5.046 1.00 0.00 N ATOM 0 H HIS A 35 2.373 6.782 5.753 1.00 0.00 H new ATOM 0 HA HIS A 35 5.176 6.299 6.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.293 6.203 3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.019 5.976 3.614 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.035 3.823 4.134 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.219 1.653 5.910 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.815 1.522 5.080 1.00 0.00 H new