USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 Single : A 10 SER OG : rot 34:sc= 0.103 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 1.21 K(o=1.2,f=-0.21) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 0.034 9.204 8.923 1.00 0.00 N ATOM 153 CA SER A 10 0.779 10.460 8.868 1.00 0.00 C ATOM 154 C SER A 10 0.785 11.169 10.204 1.00 0.00 C ATOM 155 O SER A 10 0.711 12.390 10.268 1.00 0.00 O ATOM 156 CB SER A 10 0.249 11.417 7.761 1.00 0.00 C ATOM 157 OG SER A 10 0.205 10.738 6.508 1.00 0.00 O ATOM 0 HA SER A 10 1.804 10.189 8.614 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.746 11.775 8.025 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.894 12.293 7.687 1.00 0.00 H new ATOM 0 HG SER A 10 -0.025 9.797 6.654 1.00 0.00 H new ATOM 163 N GLN A 11 0.950 10.347 11.278 1.00 0.00 N ATOM 164 CA GLN A 11 1.050 10.654 12.699 1.00 0.00 C ATOM 165 C GLN A 11 2.502 10.913 13.067 1.00 0.00 C ATOM 166 O GLN A 11 2.842 11.767 13.886 1.00 0.00 O ATOM 167 CB GLN A 11 0.535 9.436 13.539 1.00 0.00 C ATOM 168 CG GLN A 11 1.067 8.047 13.078 1.00 0.00 C ATOM 169 CD GLN A 11 0.683 6.933 14.040 1.00 0.00 C ATOM 170 OE1 GLN A 11 -0.115 6.080 13.667 1.00 0.00 O ATOM 171 NE2 GLN A 11 1.276 6.897 15.257 1.00 0.00 N ATOM 0 H GLN A 11 1.022 9.340 11.130 1.00 0.00 H new ATOM 0 HA GLN A 11 0.448 11.537 12.912 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.815 9.588 14.581 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.554 9.422 13.501 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.673 7.820 12.087 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.152 8.088 12.988 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.934 7.629 15.525 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.064 6.138 15.905 1.00 0.00 H new ATOM 180 N ASP A 12 3.414 10.192 12.353 1.00 0.00 N ATOM 181 CA ASP A 12 4.858 10.144 12.541 1.00 0.00 C ATOM 182 C ASP A 12 5.513 11.175 11.654 1.00 0.00 C ATOM 183 O ASP A 12 6.733 11.265 11.554 1.00 0.00 O ATOM 184 CB ASP A 12 5.453 8.746 12.172 1.00 0.00 C ATOM 185 CG ASP A 12 5.099 7.679 13.209 1.00 0.00 C ATOM 186 OD1 ASP A 12 4.833 8.049 14.383 1.00 0.00 O ATOM 187 OD2 ASP A 12 5.089 6.479 12.826 1.00 0.00 O ATOM 0 H ASP A 12 3.118 9.594 11.582 1.00 0.00 H new ATOM 0 HA ASP A 12 5.053 10.341 13.595 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.079 8.440 11.195 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.537 8.824 12.088 1.00 0.00 H new ATOM 192 N ALA A 13 4.665 12.011 11.014 1.00 0.00 N ATOM 193 CA ALA A 13 5.010 13.207 10.285 1.00 0.00 C ATOM 194 C ALA A 13 4.358 14.391 10.967 1.00 0.00 C ATOM 195 O ALA A 13 4.669 15.527 10.629 1.00 0.00 O ATOM 196 CB ALA A 13 4.580 13.151 8.793 1.00 0.00 C ATOM 0 H ALA A 13 3.660 11.838 11.005 1.00 0.00 H new ATOM 0 HA ALA A 13 6.096 13.302 10.290 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.866 14.078 8.297 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.072 12.311 8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.499 13.025 8.730 1.00 0.00 H new ATOM 202 N GLU A 14 3.444 14.168 11.964 1.00 0.00 N ATOM 203 CA GLU A 14 2.859 15.232 12.789 1.00 0.00 C ATOM 204 C GLU A 14 3.708 15.437 14.022 1.00 0.00 C ATOM 205 O GLU A 14 3.934 16.559 14.463 1.00 0.00 O ATOM 206 CB GLU A 14 1.397 14.979 13.260 1.00 0.00 C ATOM 207 CG GLU A 14 0.309 15.166 12.179 1.00 0.00 C ATOM 208 CD GLU A 14 -1.040 14.855 12.823 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.062 13.831 13.559 1.00 0.00 O ATOM 210 OE2 GLU A 14 -2.012 15.636 12.641 1.00 0.00 O ATOM 0 H GLU A 14 3.104 13.237 12.204 1.00 0.00 H new ATOM 0 HA GLU A 14 2.834 16.108 12.141 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.329 13.962 13.647 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.179 15.651 14.090 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.323 16.186 11.794 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.492 14.503 11.333 1.00 0.00 H new ATOM 217 N GLN A 15 4.217 14.325 14.616 1.00 0.00 N ATOM 218 CA GLN A 15 4.974 14.307 15.854 1.00 0.00 C ATOM 219 C GLN A 15 6.400 14.794 15.641 1.00 0.00 C ATOM 220 O GLN A 15 6.901 15.661 16.353 1.00 0.00 O ATOM 221 CB GLN A 15 4.946 12.873 16.446 1.00 0.00 C ATOM 222 CG GLN A 15 5.166 12.797 17.962 1.00 0.00 C ATOM 223 CD GLN A 15 6.632 13.000 18.290 1.00 0.00 C ATOM 224 OE1 GLN A 15 7.493 12.576 17.523 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.909 13.725 19.396 1.00 0.00 N ATOM 0 H GLN A 15 4.096 13.395 14.216 1.00 0.00 H new ATOM 0 HA GLN A 15 4.513 14.994 16.564 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.985 12.416 16.209 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.713 12.276 15.952 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.566 13.557 18.462 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.833 11.829 18.337 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.151 14.050 19.996 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.876 13.947 19.631 1.00 0.00 H new ATOM 234 N ALA A 16 7.038 14.298 14.550 1.00 0.00 N ATOM 235 CA ALA A 16 8.399 14.632 14.139 1.00 0.00 C ATOM 236 C ALA A 16 8.453 15.905 13.300 1.00 0.00 C ATOM 237 O ALA A 16 9.500 16.317 12.803 1.00 0.00 O ATOM 238 CB ALA A 16 9.029 13.459 13.351 1.00 0.00 C ATOM 0 H ALA A 16 6.591 13.632 13.920 1.00 0.00 H new ATOM 0 HA ALA A 16 8.972 14.810 15.049 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.043 13.724 13.052 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.057 12.571 13.982 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.431 13.254 12.463 1.00 0.00 H new ATOM 244 N ALA A 17 7.277 16.569 13.157 1.00 0.00 N ATOM 245 CA ALA A 17 7.095 17.964 12.784 1.00 0.00 C ATOM 246 C ALA A 17 7.036 18.873 13.997 1.00 0.00 C ATOM 247 O ALA A 17 7.269 20.073 13.875 1.00 0.00 O ATOM 248 CB ALA A 17 5.825 18.219 11.937 1.00 0.00 C ATOM 0 H ALA A 17 6.385 16.100 13.313 1.00 0.00 H new ATOM 0 HA ALA A 17 7.971 18.196 12.178 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.755 19.280 11.696 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.881 17.641 11.015 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.944 17.916 12.502 1.00 0.00 H new ATOM 254 N LYS A 18 6.687 18.325 15.210 1.00 0.00 N ATOM 255 CA LYS A 18 6.273 19.091 16.383 1.00 0.00 C ATOM 256 C LYS A 18 7.474 19.488 17.210 1.00 0.00 C ATOM 257 O LYS A 18 7.545 20.597 17.736 1.00 0.00 O ATOM 258 CB LYS A 18 5.278 18.275 17.278 1.00 0.00 C ATOM 259 CG LYS A 18 4.613 19.008 18.463 1.00 0.00 C ATOM 260 CD LYS A 18 3.927 18.029 19.429 1.00 0.00 C ATOM 261 CE LYS A 18 3.435 18.684 20.731 1.00 0.00 C ATOM 262 NZ LYS A 18 2.762 17.674 21.585 1.00 0.00 N ATOM 0 H LYS A 18 6.694 17.319 15.376 1.00 0.00 H new ATOM 0 HA LYS A 18 5.766 19.986 16.022 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.487 17.890 16.635 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.814 17.413 17.675 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.365 19.583 19.002 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.879 19.719 18.084 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.079 17.567 18.923 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.624 17.229 19.677 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.276 19.123 21.267 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.745 19.496 20.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.433 18.125 22.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.949 17.275 21.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.432 16.914 21.817 1.00 0.00 H new ATOM 276 N ASP A 19 8.503 18.600 17.290 1.00 0.00 N ATOM 277 CA ASP A 19 9.693 18.679 18.150 1.00 0.00 C ATOM 278 C ASP A 19 10.815 19.432 17.472 1.00 0.00 C ATOM 279 O ASP A 19 11.993 19.298 17.795 1.00 0.00 O ATOM 280 CB ASP A 19 10.222 17.306 18.662 1.00 0.00 C ATOM 281 CG ASP A 19 9.167 16.637 19.531 1.00 0.00 C ATOM 282 OD1 ASP A 19 8.755 17.244 20.561 1.00 0.00 O ATOM 283 OD2 ASP A 19 8.743 15.511 19.176 1.00 0.00 O ATOM 0 H ASP A 19 8.513 17.759 16.713 1.00 0.00 H new ATOM 0 HA ASP A 19 9.353 19.225 19.030 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.470 16.664 17.817 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.139 17.450 19.234 1.00 0.00 H new ATOM 288 N ALA A 20 10.409 20.328 16.548 1.00 0.00 N ATOM 289 CA ALA A 20 11.111 21.483 16.054 1.00 0.00 C ATOM 290 C ALA A 20 10.756 22.687 16.912 1.00 0.00 C ATOM 291 O ALA A 20 11.637 23.376 17.414 1.00 0.00 O ATOM 292 CB ALA A 20 10.743 21.784 14.574 1.00 0.00 C ATOM 0 H ALA A 20 9.496 20.233 16.102 1.00 0.00 H new ATOM 0 HA ALA A 20 12.181 21.279 16.104 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.292 22.662 14.234 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.007 20.928 13.952 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.672 21.972 14.496 1.00 0.00 H new ATOM 298 N GLU A 21 9.434 22.966 17.096 1.00 0.00 N ATOM 299 CA GLU A 21 8.868 24.193 17.670 1.00 0.00 C ATOM 300 C GLU A 21 8.712 24.047 19.167 1.00 0.00 C ATOM 301 O GLU A 21 8.913 24.961 19.970 1.00 0.00 O ATOM 302 CB GLU A 21 7.468 24.499 17.064 1.00 0.00 C ATOM 303 CG GLU A 21 7.461 24.695 15.535 1.00 0.00 C ATOM 304 CD GLU A 21 6.004 24.806 15.093 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.409 23.707 14.956 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.474 25.936 14.943 1.00 0.00 O ATOM 0 H GLU A 21 8.709 22.299 16.830 1.00 0.00 H new ATOM 0 HA GLU A 21 9.553 25.009 17.438 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.791 23.683 17.316 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.071 25.399 17.535 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.014 25.593 15.261 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.949 23.856 15.039 1.00 0.00 H new ATOM 313 N ASN A 22 8.391 22.784 19.552 1.00 0.00 N ATOM 314 CA ASN A 22 8.170 22.240 20.888 1.00 0.00 C ATOM 315 C ASN A 22 9.470 22.149 21.680 1.00 0.00 C ATOM 316 O ASN A 22 9.476 22.218 22.904 1.00 0.00 O ATOM 317 CB ASN A 22 7.467 20.855 20.729 1.00 0.00 C ATOM 318 CG ASN A 22 7.028 20.137 21.995 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.313 20.753 22.781 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.408 18.847 22.197 1.00 0.00 N ATOM 0 H ASN A 22 8.272 22.057 18.847 1.00 0.00 H new ATOM 0 HA ASN A 22 7.528 22.905 21.465 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.587 20.995 20.101 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.144 20.195 20.187 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.098 18.349 23.031 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.003 18.378 21.514 1.00 0.00 H new ATOM 327 N ALA A 23 10.623 22.125 20.954 1.00 0.00 N ATOM 328 CA ALA A 23 11.975 21.998 21.494 1.00 0.00 C ATOM 329 C ALA A 23 12.509 23.289 22.097 1.00 0.00 C ATOM 330 O ALA A 23 13.380 23.280 22.964 1.00 0.00 O ATOM 331 CB ALA A 23 12.971 21.536 20.401 1.00 0.00 C ATOM 0 H ALA A 23 10.617 22.198 19.937 1.00 0.00 H new ATOM 0 HA ALA A 23 11.895 21.254 22.287 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.969 21.450 20.831 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.659 20.567 20.011 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.987 22.265 19.591 1.00 0.00 H new ATOM 337 N SER A 24 11.979 24.453 21.636 1.00 0.00 N ATOM 338 CA SER A 24 12.195 25.780 22.210 1.00 0.00 C ATOM 339 C SER A 24 11.141 26.115 23.251 1.00 0.00 C ATOM 340 O SER A 24 11.365 26.929 24.145 1.00 0.00 O ATOM 341 CB SER A 24 12.225 26.904 21.134 1.00 0.00 C ATOM 342 OG SER A 24 13.290 26.682 20.219 1.00 0.00 O ATOM 0 H SER A 24 11.367 24.478 20.821 1.00 0.00 H new ATOM 0 HA SER A 24 13.175 25.738 22.685 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.276 26.930 20.599 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.346 27.874 21.615 1.00 0.00 H new ATOM 0 HG SER A 24 13.297 27.395 19.546 1.00 0.00 H new ATOM 348 N LYS A 25 9.953 25.441 23.171 1.00 0.00 N ATOM 349 CA LYS A 25 8.805 25.607 24.061 1.00 0.00 C ATOM 350 C LYS A 25 9.016 24.858 25.369 1.00 0.00 C ATOM 351 O LYS A 25 8.608 25.307 26.439 1.00 0.00 O ATOM 352 CB LYS A 25 7.479 25.142 23.372 1.00 0.00 C ATOM 353 CG LYS A 25 6.180 25.757 23.926 1.00 0.00 C ATOM 354 CD LYS A 25 6.054 27.249 23.599 1.00 0.00 C ATOM 355 CE LYS A 25 5.023 28.014 24.457 1.00 0.00 C ATOM 356 NZ LYS A 25 5.226 29.486 24.351 1.00 0.00 N ATOM 0 H LYS A 25 9.783 24.743 22.447 1.00 0.00 H new ATOM 0 HA LYS A 25 8.715 26.670 24.284 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.544 25.375 22.309 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.409 24.058 23.457 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.324 25.224 23.513 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.149 25.621 25.007 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.030 27.718 23.725 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.782 27.355 22.549 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.014 27.758 24.133 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.111 27.705 25.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.521 29.977 24.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.181 29.729 24.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.118 29.781 23.360 1.00 0.00 H new ATOM 370 N GLU A 26 9.796 23.737 25.279 1.00 0.00 N ATOM 371 CA GLU A 26 10.400 22.948 26.351 1.00 0.00 C ATOM 372 C GLU A 26 11.360 23.744 27.230 1.00 0.00 C ATOM 373 O GLU A 26 11.396 23.601 28.448 1.00 0.00 O ATOM 374 CB GLU A 26 11.199 21.754 25.722 1.00 0.00 C ATOM 375 CG GLU A 26 11.524 20.551 26.640 1.00 0.00 C ATOM 376 CD GLU A 26 10.249 19.804 27.001 1.00 0.00 C ATOM 377 OE1 GLU A 26 9.476 19.498 26.057 1.00 0.00 O ATOM 378 OE2 GLU A 26 10.030 19.545 28.213 1.00 0.00 O ATOM 0 H GLU A 26 10.026 23.345 24.366 1.00 0.00 H new ATOM 0 HA GLU A 26 9.579 22.608 26.983 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.632 21.382 24.868 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.140 22.145 25.334 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.218 19.878 26.137 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.019 20.900 27.547 1.00 0.00 H new