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 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.033 X(o=0.033,f=-0.29) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 1.01 (180deg=0.939) USER MOD Single : A 22 ASN : amide:sc= -0.225 K(o=-0.23,f=-3.5!) 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 2.366 12.813 6.066 1.00 0.00 N ATOM 153 CA SER A 10 1.595 11.769 6.703 1.00 0.00 C ATOM 154 C SER A 10 1.935 12.047 8.125 1.00 0.00 C ATOM 155 O SER A 10 2.482 13.121 8.398 1.00 0.00 O ATOM 156 CB SER A 10 1.969 10.291 6.300 1.00 0.00 C ATOM 157 OG SER A 10 1.394 9.968 5.043 1.00 0.00 O ATOM 0 HA SER A 10 0.540 11.799 6.429 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.052 10.182 6.252 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.612 9.597 7.061 1.00 0.00 H new ATOM 0 HG SER A 10 1.633 9.049 4.800 1.00 0.00 H new ATOM 163 N GLN A 11 1.721 11.043 9.035 1.00 0.00 N ATOM 164 CA GLN A 11 1.951 11.065 10.481 1.00 0.00 C ATOM 165 C GLN A 11 3.410 11.238 10.867 1.00 0.00 C ATOM 166 O GLN A 11 3.747 11.731 11.937 1.00 0.00 O ATOM 167 CB GLN A 11 1.447 9.766 11.175 1.00 0.00 C ATOM 168 CG GLN A 11 1.989 8.444 10.567 1.00 0.00 C ATOM 169 CD GLN A 11 2.145 7.406 11.672 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.242 7.315 12.497 1.00 0.00 O ATOM 171 NE2 GLN A 11 3.247 6.615 11.728 1.00 0.00 N ATOM 0 H GLN A 11 1.356 10.140 8.733 1.00 0.00 H new ATOM 0 HA GLN A 11 1.385 11.933 10.820 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.724 9.804 12.229 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.358 9.748 11.132 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.306 8.076 9.801 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.948 8.621 10.081 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.982 6.714 11.027 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.340 5.922 12.471 1.00 0.00 H new ATOM 180 N ASP A 12 4.309 10.912 9.910 1.00 0.00 N ATOM 181 CA ASP A 12 5.755 10.976 9.978 1.00 0.00 C ATOM 182 C ASP A 12 6.253 12.398 9.841 1.00 0.00 C ATOM 183 O ASP A 12 7.381 12.713 10.206 1.00 0.00 O ATOM 184 CB ASP A 12 6.380 10.141 8.829 1.00 0.00 C ATOM 185 CG ASP A 12 6.063 8.649 9.000 1.00 0.00 C ATOM 186 OD1 ASP A 12 5.298 8.244 9.923 1.00 0.00 O ATOM 187 OD2 ASP A 12 6.576 7.890 8.145 1.00 0.00 O ATOM 0 H ASP A 12 3.997 10.571 9.001 1.00 0.00 H new ATOM 0 HA ASP A 12 6.049 10.580 10.950 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.997 10.491 7.870 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.460 10.288 8.813 1.00 0.00 H new ATOM 192 N ALA A 13 5.374 13.301 9.328 1.00 0.00 N ATOM 193 CA ALA A 13 5.620 14.725 9.217 1.00 0.00 C ATOM 194 C ALA A 13 4.863 15.435 10.318 1.00 0.00 C ATOM 195 O ALA A 13 5.199 16.565 10.652 1.00 0.00 O ATOM 196 CB ALA A 13 5.211 15.300 7.837 1.00 0.00 C ATOM 0 H ALA A 13 4.456 13.029 8.977 1.00 0.00 H new ATOM 0 HA ALA A 13 6.693 14.888 9.316 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.418 16.370 7.813 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.780 14.802 7.052 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.146 15.133 7.674 1.00 0.00 H new ATOM 202 N GLU A 14 3.861 14.756 10.958 1.00 0.00 N ATOM 203 CA GLU A 14 3.033 15.262 12.041 1.00 0.00 C ATOM 204 C GLU A 14 3.698 15.029 13.390 1.00 0.00 C ATOM 205 O GLU A 14 3.604 15.856 14.292 1.00 0.00 O ATOM 206 CB GLU A 14 1.627 14.599 12.048 1.00 0.00 C ATOM 207 CG GLU A 14 0.557 15.370 12.860 1.00 0.00 C ATOM 208 CD GLU A 14 -0.145 14.442 13.858 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.367 13.259 13.483 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.472 14.905 14.995 1.00 0.00 O ATOM 0 H GLU A 14 3.618 13.799 10.702 1.00 0.00 H new ATOM 0 HA GLU A 14 2.915 16.332 11.872 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.281 14.499 11.019 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.716 13.591 12.454 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.025 16.197 13.394 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.178 15.804 12.182 1.00 0.00 H new ATOM 217 N GLN A 15 4.456 13.901 13.525 1.00 0.00 N ATOM 218 CA GLN A 15 5.203 13.449 14.701 1.00 0.00 C ATOM 219 C GLN A 15 6.421 14.327 14.924 1.00 0.00 C ATOM 220 O GLN A 15 6.740 14.781 16.023 1.00 0.00 O ATOM 221 CB GLN A 15 5.703 11.996 14.447 1.00 0.00 C ATOM 222 CG GLN A 15 6.597 11.325 15.518 1.00 0.00 C ATOM 223 CD GLN A 15 5.745 10.577 16.533 1.00 0.00 C ATOM 224 OE1 GLN A 15 5.056 9.625 16.175 1.00 0.00 O ATOM 225 NE2 GLN A 15 5.826 10.953 17.830 1.00 0.00 N ATOM 0 H GLN A 15 4.557 13.248 12.748 1.00 0.00 H new ATOM 0 HA GLN A 15 4.550 13.498 15.573 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.827 11.364 14.303 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.254 11.995 13.507 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.292 10.635 15.039 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.197 12.081 16.025 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.407 11.748 18.095 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.306 10.441 18.543 1.00 0.00 H new ATOM 234 N ALA A 16 7.071 14.657 13.778 1.00 0.00 N ATOM 235 CA ALA A 16 8.269 15.457 13.621 1.00 0.00 C ATOM 236 C ALA A 16 7.995 16.938 13.828 1.00 0.00 C ATOM 237 O ALA A 16 8.913 17.720 14.037 1.00 0.00 O ATOM 238 CB ALA A 16 8.908 15.234 12.221 1.00 0.00 C ATOM 0 H ALA A 16 6.724 14.332 12.875 1.00 0.00 H new ATOM 0 HA ALA A 16 8.968 15.130 14.390 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.805 15.846 12.129 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.172 14.183 12.105 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.195 15.517 11.446 1.00 0.00 H new ATOM 244 N ALA A 17 6.684 17.319 13.804 1.00 0.00 N ATOM 245 CA ALA A 17 6.182 18.660 14.079 1.00 0.00 C ATOM 246 C ALA A 17 5.850 18.866 15.554 1.00 0.00 C ATOM 247 O ALA A 17 5.813 19.994 16.046 1.00 0.00 O ATOM 248 CB ALA A 17 4.943 19.006 13.217 1.00 0.00 C ATOM 0 H ALA A 17 5.937 16.661 13.582 1.00 0.00 H new ATOM 0 HA ALA A 17 6.994 19.337 13.812 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.604 20.014 13.456 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.208 18.953 12.161 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.144 18.295 13.427 1.00 0.00 H new ATOM 254 N LYS A 18 5.630 17.758 16.326 1.00 0.00 N ATOM 255 CA LYS A 18 5.310 17.824 17.758 1.00 0.00 C ATOM 256 C LYS A 18 6.566 17.820 18.605 1.00 0.00 C ATOM 257 O LYS A 18 6.644 18.492 19.629 1.00 0.00 O ATOM 258 CB LYS A 18 4.354 16.697 18.233 1.00 0.00 C ATOM 259 CG LYS A 18 2.935 16.901 17.685 1.00 0.00 C ATOM 260 CD LYS A 18 1.946 15.819 18.145 1.00 0.00 C ATOM 261 CE LYS A 18 0.461 16.231 18.080 1.00 0.00 C ATOM 262 NZ LYS A 18 0.041 16.660 16.724 1.00 0.00 N ATOM 0 H LYS A 18 5.673 16.807 15.960 1.00 0.00 H new ATOM 0 HA LYS A 18 4.783 18.769 17.892 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.737 15.730 17.906 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.326 16.676 19.322 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.568 17.877 18.001 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.971 16.911 16.596 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.089 14.930 17.530 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.186 15.539 19.171 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.158 15.392 18.398 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.283 17.044 18.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.950 16.973 16.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.644 17.445 16.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.134 15.862 16.063 1.00 0.00 H new ATOM 276 N ASP A 19 7.631 17.105 18.146 1.00 0.00 N ATOM 277 CA ASP A 19 8.945 17.069 18.796 1.00 0.00 C ATOM 278 C ASP A 19 9.821 18.233 18.348 1.00 0.00 C ATOM 279 O ASP A 19 10.951 18.397 18.798 1.00 0.00 O ATOM 280 CB ASP A 19 9.699 15.716 18.604 1.00 0.00 C ATOM 281 CG ASP A 19 8.875 14.610 19.264 1.00 0.00 C ATOM 282 OD1 ASP A 19 8.628 14.779 20.491 1.00 0.00 O ATOM 283 OD2 ASP A 19 8.470 13.625 18.585 1.00 0.00 O ATOM 0 H ASP A 19 7.586 16.534 17.302 1.00 0.00 H new ATOM 0 HA ASP A 19 8.744 17.167 19.863 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.837 15.505 17.544 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.692 15.768 19.051 1.00 0.00 H new ATOM 288 N ALA A 20 9.258 19.124 17.485 1.00 0.00 N ATOM 289 CA ALA A 20 9.838 20.369 17.020 1.00 0.00 C ATOM 290 C ALA A 20 9.453 21.521 17.926 1.00 0.00 C ATOM 291 O ALA A 20 10.275 22.397 18.183 1.00 0.00 O ATOM 292 CB ALA A 20 9.427 20.700 15.562 1.00 0.00 C ATOM 0 H ALA A 20 8.334 18.962 17.085 1.00 0.00 H new ATOM 0 HA ALA A 20 10.919 20.234 17.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.886 21.641 15.259 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.763 19.903 14.899 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.342 20.789 15.501 1.00 0.00 H new ATOM 298 N GLU A 21 8.189 21.548 18.452 1.00 0.00 N ATOM 299 CA GLU A 21 7.689 22.598 19.344 1.00 0.00 C ATOM 300 C GLU A 21 7.947 22.267 20.806 1.00 0.00 C ATOM 301 O GLU A 21 8.047 23.156 21.648 1.00 0.00 O ATOM 302 CB GLU A 21 6.190 22.982 19.136 1.00 0.00 C ATOM 303 CG GLU A 21 5.952 23.808 17.849 1.00 0.00 C ATOM 304 CD GLU A 21 4.618 24.567 17.882 1.00 0.00 C ATOM 305 OE1 GLU A 21 3.863 24.440 18.885 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.354 25.315 16.901 1.00 0.00 O ATOM 0 H GLU A 21 7.496 20.826 18.255 1.00 0.00 H new ATOM 0 HA GLU A 21 8.265 23.480 19.063 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.590 22.073 19.094 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.844 23.553 19.997 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.769 24.518 17.720 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.968 23.143 16.985 1.00 0.00 H new ATOM 313 N ASN A 22 8.157 20.958 21.135 1.00 0.00 N ATOM 314 CA ASN A 22 8.492 20.465 22.484 1.00 0.00 C ATOM 315 C ASN A 22 9.816 21.016 23.039 1.00 0.00 C ATOM 316 O ASN A 22 9.889 21.379 24.210 1.00 0.00 O ATOM 317 CB ASN A 22 8.466 18.899 22.605 1.00 0.00 C ATOM 318 CG ASN A 22 7.111 18.391 23.138 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.678 18.872 24.188 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.464 17.399 22.478 1.00 0.00 N ATOM 0 H ASN A 22 8.094 20.209 20.446 1.00 0.00 H new ATOM 0 HA ASN A 22 7.688 20.861 23.105 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.663 18.455 21.629 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.265 18.572 23.271 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.589 17.026 22.848 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.852 17.025 21.612 1.00 0.00 H new ATOM 327 N ALA A 23 10.842 21.200 22.152 1.00 0.00 N ATOM 328 CA ALA A 23 12.171 21.737 22.474 1.00 0.00 C ATOM 329 C ALA A 23 12.205 23.234 22.787 1.00 0.00 C ATOM 330 O ALA A 23 13.142 23.732 23.410 1.00 0.00 O ATOM 331 CB ALA A 23 13.204 21.466 21.351 1.00 0.00 C ATOM 0 H ALA A 23 10.746 20.965 21.164 1.00 0.00 H new ATOM 0 HA ALA A 23 12.437 21.198 23.383 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.170 21.882 21.637 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.303 20.391 21.199 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.867 21.934 20.426 1.00 0.00 H new ATOM 337 N SER A 24 11.147 23.974 22.367 1.00 0.00 N ATOM 338 CA SER A 24 10.894 25.364 22.722 1.00 0.00 C ATOM 339 C SER A 24 10.035 25.462 23.969 1.00 0.00 C ATOM 340 O SER A 24 9.992 26.496 24.624 1.00 0.00 O ATOM 341 CB SER A 24 10.252 26.178 21.566 1.00 0.00 C ATOM 342 OG SER A 24 11.156 26.223 20.466 1.00 0.00 O ATOM 0 H SER A 24 10.431 23.591 21.750 1.00 0.00 H new ATOM 0 HA SER A 24 11.870 25.806 22.923 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.312 25.719 21.261 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.019 27.188 21.902 1.00 0.00 H new ATOM 0 HG SER A 24 10.754 26.735 19.733 1.00 0.00 H new ATOM 348 N LYS A 25 9.346 24.351 24.328 1.00 0.00 N ATOM 349 CA LYS A 25 8.360 24.245 25.394 1.00 0.00 C ATOM 350 C LYS A 25 9.041 23.874 26.708 1.00 0.00 C ATOM 351 O LYS A 25 8.663 24.305 27.792 1.00 0.00 O ATOM 352 CB LYS A 25 7.176 23.325 24.954 1.00 0.00 C ATOM 353 CG LYS A 25 6.302 22.622 26.008 1.00 0.00 C ATOM 354 CD LYS A 25 6.910 21.313 26.534 1.00 0.00 C ATOM 355 CE LYS A 25 5.979 20.503 27.415 1.00 0.00 C ATOM 356 NZ LYS A 25 6.556 19.157 27.589 1.00 0.00 N ATOM 0 H LYS A 25 9.482 23.463 23.845 1.00 0.00 H new ATOM 0 HA LYS A 25 7.894 25.211 25.588 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.512 23.929 24.335 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.592 22.549 24.312 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.140 23.301 26.846 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.324 22.411 25.575 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.213 20.700 25.685 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.813 21.546 27.098 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.853 20.990 28.382 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.990 20.436 26.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.930 18.586 28.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.655 18.699 26.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.491 19.235 28.038 1.00 0.00 H new ATOM 370 N GLU A 26 10.151 23.084 26.618 1.00 0.00 N ATOM 371 CA GLU A 26 11.036 22.794 27.748 1.00 0.00 C ATOM 372 C GLU A 26 12.094 23.872 27.921 1.00 0.00 C ATOM 373 O GLU A 26 12.812 23.910 28.918 1.00 0.00 O ATOM 374 CB GLU A 26 11.760 21.439 27.579 1.00 0.00 C ATOM 375 CG GLU A 26 12.522 21.322 26.245 1.00 0.00 C ATOM 376 CD GLU A 26 13.338 20.062 26.234 1.00 0.00 C ATOM 377 OE1 GLU A 26 12.874 19.043 26.808 1.00 0.00 O ATOM 378 OE2 GLU A 26 14.454 20.107 25.662 1.00 0.00 O ATOM 0 H GLU A 26 10.443 22.637 25.749 1.00 0.00 H new ATOM 0 HA GLU A 26 10.394 22.759 28.628 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.460 21.303 28.403 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.029 20.633 27.645 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.818 21.317 25.413 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.171 22.187 26.109 1.00 0.00 H new