USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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 33:sc= 0.0103 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 15 GLN : amide:sc= 0.00419 K(o=0.0042,f=-1.8) USER MOD Single : A 18 LYS NZ :NH3+ -102:sc= 1.02 (180deg=-1.4!) USER MOD Single : A 22 ASN : amide:sc= 0.894 K(o=0.89,f=-0.017) 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 -1.243 11.849 7.630 1.00 0.00 N ATOM 153 CA SER A 10 -0.522 12.924 8.283 1.00 0.00 C ATOM 154 C SER A 10 -0.275 12.542 9.712 1.00 0.00 C ATOM 155 O SER A 10 -0.451 13.355 10.608 1.00 0.00 O ATOM 156 CB SER A 10 -1.274 14.295 8.197 1.00 0.00 C ATOM 157 OG SER A 10 -1.428 14.698 6.834 1.00 0.00 O ATOM 0 HA SER A 10 0.425 13.065 7.762 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.252 14.210 8.670 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.719 15.056 8.747 1.00 0.00 H new ATOM 0 HG SER A 10 -1.536 13.905 6.269 1.00 0.00 H new ATOM 163 N GLN A 11 0.207 11.293 9.957 1.00 0.00 N ATOM 164 CA GLN A 11 0.521 10.706 11.260 1.00 0.00 C ATOM 165 C GLN A 11 1.972 10.944 11.589 1.00 0.00 C ATOM 166 O GLN A 11 2.424 10.819 12.716 1.00 0.00 O ATOM 167 CB GLN A 11 0.319 9.157 11.231 1.00 0.00 C ATOM 168 CG GLN A 11 1.040 8.414 10.073 1.00 0.00 C ATOM 169 CD GLN A 11 0.928 6.915 10.300 1.00 0.00 C ATOM 170 OE1 GLN A 11 -0.081 6.452 10.816 1.00 0.00 O ATOM 171 NE2 GLN A 11 1.967 6.130 9.917 1.00 0.00 N ATOM 0 H GLN A 11 0.393 10.642 9.194 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.138 11.166 11.996 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.667 8.744 12.178 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.749 8.948 11.166 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.593 8.684 9.116 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.088 8.711 10.030 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.793 6.550 9.490 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.922 5.121 10.056 1.00 0.00 H new ATOM 180 N ASP A 12 2.723 11.264 10.514 1.00 0.00 N ATOM 181 CA ASP A 12 4.158 11.360 10.391 1.00 0.00 C ATOM 182 C ASP A 12 4.535 12.818 10.465 1.00 0.00 C ATOM 183 O ASP A 12 5.693 13.215 10.554 1.00 0.00 O ATOM 184 CB ASP A 12 4.472 10.770 8.998 1.00 0.00 C ATOM 185 CG ASP A 12 5.870 10.256 8.854 1.00 0.00 C ATOM 186 OD1 ASP A 12 6.724 10.371 9.754 1.00 0.00 O ATOM 187 OD2 ASP A 12 6.088 9.707 7.748 1.00 0.00 O ATOM 0 H ASP A 12 2.271 11.481 9.626 1.00 0.00 H new ATOM 0 HA ASP A 12 4.708 10.833 11.171 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.775 9.958 8.794 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.298 11.537 8.243 1.00 0.00 H new ATOM 192 N ALA A 13 3.472 13.655 10.456 1.00 0.00 N ATOM 193 CA ALA A 13 3.500 15.099 10.450 1.00 0.00 C ATOM 194 C ALA A 13 3.272 15.630 11.843 1.00 0.00 C ATOM 195 O ALA A 13 3.545 16.797 12.109 1.00 0.00 O ATOM 196 CB ALA A 13 2.408 15.672 9.515 1.00 0.00 C ATOM 0 H ALA A 13 2.518 13.295 10.453 1.00 0.00 H new ATOM 0 HA ALA A 13 4.480 15.409 10.088 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.451 16.761 9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.576 15.316 8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.427 15.344 9.858 1.00 0.00 H new ATOM 202 N GLU A 14 2.796 14.754 12.776 1.00 0.00 N ATOM 203 CA GLU A 14 2.533 15.048 14.169 1.00 0.00 C ATOM 204 C GLU A 14 3.807 14.914 14.969 1.00 0.00 C ATOM 205 O GLU A 14 4.065 15.662 15.909 1.00 0.00 O ATOM 206 CB GLU A 14 1.523 14.025 14.753 1.00 0.00 C ATOM 207 CG GLU A 14 1.052 14.320 16.200 1.00 0.00 C ATOM 208 CD GLU A 14 0.877 13.034 17.005 1.00 0.00 C ATOM 209 OE1 GLU A 14 0.690 11.957 16.393 1.00 0.00 O ATOM 210 OE2 GLU A 14 0.945 13.094 18.263 1.00 0.00 O ATOM 0 H GLU A 14 2.584 13.785 12.539 1.00 0.00 H new ATOM 0 HA GLU A 14 2.134 16.061 14.229 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.649 13.989 14.103 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.978 13.035 14.730 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.778 14.965 16.696 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.108 14.865 16.173 1.00 0.00 H new ATOM 217 N GLN A 15 4.686 13.950 14.599 1.00 0.00 N ATOM 218 CA GLN A 15 5.904 13.659 15.350 1.00 0.00 C ATOM 219 C GLN A 15 7.025 14.592 14.894 1.00 0.00 C ATOM 220 O GLN A 15 7.861 15.052 15.669 1.00 0.00 O ATOM 221 CB GLN A 15 6.243 12.139 15.304 1.00 0.00 C ATOM 222 CG GLN A 15 6.444 11.492 16.703 1.00 0.00 C ATOM 223 CD GLN A 15 7.556 12.149 17.517 1.00 0.00 C ATOM 224 OE1 GLN A 15 7.319 12.699 18.591 1.00 0.00 O ATOM 225 NE2 GLN A 15 8.795 12.093 16.991 1.00 0.00 N ATOM 0 H GLN A 15 4.560 13.363 13.775 1.00 0.00 H new ATOM 0 HA GLN A 15 5.757 13.868 16.410 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.441 11.614 14.784 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.150 11.997 14.716 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.510 11.553 17.261 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.672 10.434 16.577 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.949 11.627 16.097 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.579 12.517 17.487 1.00 0.00 H new ATOM 234 N ALA A 16 6.905 15.049 13.617 1.00 0.00 N ATOM 235 CA ALA A 16 7.695 16.098 12.991 1.00 0.00 C ATOM 236 C ALA A 16 7.297 17.504 13.431 1.00 0.00 C ATOM 237 O ALA A 16 7.970 18.474 13.095 1.00 0.00 O ATOM 238 CB ALA A 16 7.566 16.027 11.447 1.00 0.00 C ATOM 0 H ALA A 16 6.211 14.661 12.978 1.00 0.00 H new ATOM 0 HA ALA A 16 8.721 15.919 13.311 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.163 16.819 10.995 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.923 15.059 11.096 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.521 16.154 11.163 1.00 0.00 H new ATOM 244 N ALA A 17 6.190 17.622 14.222 1.00 0.00 N ATOM 245 CA ALA A 17 5.817 18.833 14.940 1.00 0.00 C ATOM 246 C ALA A 17 6.433 18.824 16.326 1.00 0.00 C ATOM 247 O ALA A 17 6.753 19.868 16.888 1.00 0.00 O ATOM 248 CB ALA A 17 4.283 19.046 15.044 1.00 0.00 C ATOM 0 H ALA A 17 5.535 16.853 14.367 1.00 0.00 H new ATOM 0 HA ALA A 17 6.206 19.668 14.358 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.080 19.967 15.591 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.857 19.117 14.043 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.834 18.204 15.571 1.00 0.00 H new ATOM 254 N LYS A 18 6.682 17.612 16.893 1.00 0.00 N ATOM 255 CA LYS A 18 7.117 17.381 18.262 1.00 0.00 C ATOM 256 C LYS A 18 8.599 17.570 18.429 1.00 0.00 C ATOM 257 O LYS A 18 9.041 18.118 19.434 1.00 0.00 O ATOM 258 CB LYS A 18 6.737 15.964 18.759 1.00 0.00 C ATOM 259 CG LYS A 18 5.243 15.878 19.052 1.00 0.00 C ATOM 260 CD LYS A 18 4.805 14.451 19.363 1.00 0.00 C ATOM 261 CE LYS A 18 3.370 14.394 19.874 1.00 0.00 C ATOM 262 NZ LYS A 18 2.849 13.007 19.909 1.00 0.00 N ATOM 0 H LYS A 18 6.575 16.743 16.369 1.00 0.00 H new ATOM 0 HA LYS A 18 6.595 18.126 18.863 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.008 15.224 18.006 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.303 15.725 19.659 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.001 16.524 19.896 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.683 16.251 18.194 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.895 13.840 18.465 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.473 14.021 20.109 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.324 14.824 20.874 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.733 15.005 19.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.226 12.850 19.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.643 12.337 19.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.312 12.860 20.787 1.00 0.00 H new ATOM 276 N ASP A 19 9.403 17.183 17.405 1.00 0.00 N ATOM 277 CA ASP A 19 10.853 17.366 17.364 1.00 0.00 C ATOM 278 C ASP A 19 11.223 18.699 16.730 1.00 0.00 C ATOM 279 O ASP A 19 12.394 19.046 16.592 1.00 0.00 O ATOM 280 CB ASP A 19 11.595 16.211 16.627 1.00 0.00 C ATOM 281 CG ASP A 19 11.282 14.887 17.329 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.700 14.718 18.502 1.00 0.00 O ATOM 283 OD2 ASP A 19 10.613 14.022 16.705 1.00 0.00 O ATOM 0 H ASP A 19 9.038 16.725 16.570 1.00 0.00 H new ATOM 0 HA ASP A 19 11.182 17.355 18.403 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.281 16.167 15.584 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.670 16.393 16.629 1.00 0.00 H new ATOM 288 N ALA A 20 10.178 19.498 16.379 1.00 0.00 N ATOM 289 CA ALA A 20 10.232 20.921 16.119 1.00 0.00 C ATOM 290 C ALA A 20 9.969 21.687 17.407 1.00 0.00 C ATOM 291 O ALA A 20 10.800 22.515 17.779 1.00 0.00 O ATOM 292 CB ALA A 20 9.260 21.364 14.999 1.00 0.00 C ATOM 0 H ALA A 20 9.235 19.124 16.270 1.00 0.00 H new ATOM 0 HA ALA A 20 11.234 21.152 15.757 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.345 22.440 14.848 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.512 20.847 14.073 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.238 21.117 15.286 1.00 0.00 H new ATOM 298 N GLU A 21 8.823 21.397 18.130 1.00 0.00 N ATOM 299 CA GLU A 21 8.356 22.016 19.389 1.00 0.00 C ATOM 300 C GLU A 21 9.328 21.833 20.558 1.00 0.00 C ATOM 301 O GLU A 21 9.568 22.766 21.328 1.00 0.00 O ATOM 302 CB GLU A 21 6.935 21.516 19.898 1.00 0.00 C ATOM 303 CG GLU A 21 5.661 22.006 19.142 1.00 0.00 C ATOM 304 CD GLU A 21 4.382 21.460 19.828 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.245 21.724 21.054 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.568 20.754 19.174 1.00 0.00 O ATOM 0 H GLU A 21 8.176 20.676 17.810 1.00 0.00 H new ATOM 0 HA GLU A 21 8.286 23.066 19.103 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.938 20.426 19.872 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.834 21.810 20.943 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.636 23.096 19.126 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.695 21.673 18.105 1.00 0.00 H new ATOM 313 N ASN A 22 9.962 20.624 20.677 1.00 0.00 N ATOM 314 CA ASN A 22 10.905 20.215 21.736 1.00 0.00 C ATOM 315 C ASN A 22 12.193 21.006 21.820 1.00 0.00 C ATOM 316 O ASN A 22 12.872 20.964 22.840 1.00 0.00 O ATOM 317 CB ASN A 22 11.272 18.688 21.678 1.00 0.00 C ATOM 318 CG ASN A 22 10.341 17.902 22.606 1.00 0.00 C ATOM 319 OD1 ASN A 22 10.403 17.969 23.829 1.00 0.00 O ATOM 320 ND2 ASN A 22 9.415 17.143 21.987 1.00 0.00 N ATOM 0 H ASN A 22 9.812 19.880 19.995 1.00 0.00 H new ATOM 0 HA ASN A 22 10.331 20.436 22.636 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.180 18.320 20.656 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.310 18.541 21.977 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.744 16.607 22.537 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.385 17.105 20.968 1.00 0.00 H new ATOM 327 N ALA A 23 12.521 21.828 20.792 1.00 0.00 N ATOM 328 CA ALA A 23 13.651 22.747 20.810 1.00 0.00 C ATOM 329 C ALA A 23 13.414 23.999 21.644 1.00 0.00 C ATOM 330 O ALA A 23 14.359 24.552 22.199 1.00 0.00 O ATOM 331 CB ALA A 23 14.064 23.157 19.373 1.00 0.00 C ATOM 0 H ALA A 23 11.990 21.860 19.921 1.00 0.00 H new ATOM 0 HA ALA A 23 14.460 22.193 21.286 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.910 23.843 19.419 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.348 22.269 18.809 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.225 23.648 18.879 1.00 0.00 H new ATOM 337 N SER A 24 12.133 24.455 21.769 1.00 0.00 N ATOM 338 CA SER A 24 11.706 25.585 22.582 1.00 0.00 C ATOM 339 C SER A 24 11.316 25.203 23.979 1.00 0.00 C ATOM 340 O SER A 24 11.543 25.983 24.898 1.00 0.00 O ATOM 341 CB SER A 24 10.540 26.390 21.930 1.00 0.00 C ATOM 342 OG SER A 24 10.900 26.750 20.601 1.00 0.00 O ATOM 0 H SER A 24 11.355 24.013 21.278 1.00 0.00 H new ATOM 0 HA SER A 24 12.589 26.221 22.638 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.629 25.791 21.922 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.328 27.284 22.516 1.00 0.00 H new ATOM 0 HG SER A 24 10.168 27.254 20.189 1.00 0.00 H new ATOM 348 N LYS A 25 10.780 23.965 24.166 1.00 0.00 N ATOM 349 CA LYS A 25 10.191 23.363 25.370 1.00 0.00 C ATOM 350 C LYS A 25 11.106 23.230 26.582 1.00 0.00 C ATOM 351 O LYS A 25 10.672 22.899 27.680 1.00 0.00 O ATOM 352 CB LYS A 25 9.680 21.934 25.027 1.00 0.00 C ATOM 353 CG LYS A 25 8.384 21.894 24.195 1.00 0.00 C ATOM 354 CD LYS A 25 7.105 22.231 24.974 1.00 0.00 C ATOM 355 CE LYS A 25 6.675 21.153 25.980 1.00 0.00 C ATOM 356 NZ LYS A 25 5.612 21.672 26.865 1.00 0.00 N ATOM 0 H LYS A 25 10.753 23.305 23.389 1.00 0.00 H new ATOM 0 HA LYS A 25 9.404 24.060 25.656 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.462 21.405 24.482 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.515 21.389 25.957 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.481 22.593 23.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.277 20.899 23.763 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.255 23.170 25.507 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.294 22.394 24.265 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.317 20.272 25.448 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.532 20.839 26.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.331 20.933 27.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.967 22.499 27.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.789 21.950 26.293 1.00 0.00 H new ATOM 370 N GLU A 26 12.409 23.510 26.383 1.00 0.00 N ATOM 371 CA GLU A 26 13.453 23.625 27.395 1.00 0.00 C ATOM 372 C GLU A 26 13.412 24.982 28.122 1.00 0.00 C ATOM 373 O GLU A 26 13.051 25.119 29.293 1.00 0.00 O ATOM 374 CB GLU A 26 14.830 23.420 26.668 1.00 0.00 C ATOM 375 CG GLU A 26 15.844 22.484 27.342 1.00 0.00 C ATOM 376 CD GLU A 26 16.621 23.178 28.459 1.00 0.00 C ATOM 377 OE1 GLU A 26 17.169 24.278 28.173 1.00 0.00 O ATOM 378 OE2 GLU A 26 16.715 22.600 29.575 1.00 0.00 O ATOM 0 H GLU A 26 12.774 23.671 25.444 1.00 0.00 H new ATOM 0 HA GLU A 26 13.302 22.869 28.166 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.630 23.038 25.667 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.298 24.397 26.549 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.321 21.619 27.750 1.00 0.00 H new ATOM 0 HG3 GLU A 26 16.543 22.111 26.594 1.00 0.00 H new