USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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 29:sc= 0.0122 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.089) USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= 1.24 (180deg=-0.365) USER MOD Single : A 22 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.0178 (180deg=-0.206) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.454 10.293 19.445 1.00 0.00 N ATOM 153 CA SER A 10 -0.319 11.244 18.347 1.00 0.00 C ATOM 154 C SER A 10 0.293 12.534 18.815 1.00 0.00 C ATOM 155 O SER A 10 0.059 13.590 18.236 1.00 0.00 O ATOM 156 CB SER A 10 -1.670 11.505 17.614 1.00 0.00 C ATOM 157 OG SER A 10 -2.130 10.303 17.002 1.00 0.00 O ATOM 0 HA SER A 10 0.355 10.787 17.622 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.413 11.870 18.322 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.540 12.281 16.860 1.00 0.00 H new ATOM 0 HG SER A 10 -1.804 9.531 17.511 1.00 0.00 H new ATOM 163 N GLN A 11 1.199 12.432 19.826 1.00 0.00 N ATOM 164 CA GLN A 11 2.016 13.503 20.408 1.00 0.00 C ATOM 165 C GLN A 11 3.242 13.744 19.552 1.00 0.00 C ATOM 166 O GLN A 11 3.796 14.826 19.398 1.00 0.00 O ATOM 167 CB GLN A 11 2.509 13.085 21.827 1.00 0.00 C ATOM 168 CG GLN A 11 3.268 11.725 21.928 1.00 0.00 C ATOM 169 CD GLN A 11 3.703 11.432 23.356 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.184 10.482 23.936 1.00 0.00 O ATOM 171 NE2 GLN A 11 4.658 12.204 23.937 1.00 0.00 N ATOM 0 H GLN A 11 1.381 11.535 20.277 1.00 0.00 H new ATOM 0 HA GLN A 11 1.405 14.404 20.464 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.164 13.870 22.206 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.645 13.043 22.490 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.625 10.921 21.571 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.142 11.746 21.278 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.065 12.985 23.422 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.968 12.003 24.888 1.00 0.00 H new ATOM 180 N ASP A 12 3.620 12.625 18.910 1.00 0.00 N ATOM 181 CA ASP A 12 4.819 12.287 18.180 1.00 0.00 C ATOM 182 C ASP A 12 4.558 12.620 16.725 1.00 0.00 C ATOM 183 O ASP A 12 5.460 12.807 15.921 1.00 0.00 O ATOM 184 CB ASP A 12 5.046 10.763 18.444 1.00 0.00 C ATOM 185 CG ASP A 12 6.378 10.218 17.963 1.00 0.00 C ATOM 186 OD1 ASP A 12 7.384 10.595 18.624 1.00 0.00 O ATOM 187 OD2 ASP A 12 6.382 9.363 17.026 1.00 0.00 O ATOM 0 H ASP A 12 2.982 11.829 18.901 1.00 0.00 H new ATOM 0 HA ASP A 12 5.715 12.831 18.479 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.961 10.579 19.515 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.246 10.203 17.960 1.00 0.00 H new ATOM 192 N ALA A 13 3.246 12.787 16.395 1.00 0.00 N ATOM 193 CA ALA A 13 2.700 13.109 15.088 1.00 0.00 C ATOM 194 C ALA A 13 2.651 14.607 14.892 1.00 0.00 C ATOM 195 O ALA A 13 2.810 15.093 13.778 1.00 0.00 O ATOM 196 CB ALA A 13 1.261 12.549 14.947 1.00 0.00 C ATOM 0 H ALA A 13 2.512 12.689 17.096 1.00 0.00 H new ATOM 0 HA ALA A 13 3.347 12.657 14.336 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.868 12.800 13.962 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.279 11.466 15.066 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.623 12.987 15.714 1.00 0.00 H new ATOM 202 N GLU A 14 2.448 15.349 16.014 1.00 0.00 N ATOM 203 CA GLU A 14 2.350 16.791 16.113 1.00 0.00 C ATOM 204 C GLU A 14 3.745 17.382 16.206 1.00 0.00 C ATOM 205 O GLU A 14 4.075 18.373 15.556 1.00 0.00 O ATOM 206 CB GLU A 14 1.502 17.190 17.374 1.00 0.00 C ATOM 207 CG GLU A 14 0.201 17.959 17.057 1.00 0.00 C ATOM 208 CD GLU A 14 -0.061 19.081 18.065 1.00 0.00 C ATOM 209 OE1 GLU A 14 0.677 20.104 17.969 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.986 18.969 18.908 1.00 0.00 O ATOM 0 H GLU A 14 2.344 14.903 16.925 1.00 0.00 H new ATOM 0 HA GLU A 14 1.852 17.183 15.226 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.248 16.285 17.926 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.119 17.802 18.032 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.264 18.380 16.054 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.640 17.266 17.059 1.00 0.00 H new ATOM 217 N GLN A 15 4.626 16.725 17.012 1.00 0.00 N ATOM 218 CA GLN A 15 5.931 17.264 17.379 1.00 0.00 C ATOM 219 C GLN A 15 7.061 16.924 16.403 1.00 0.00 C ATOM 220 O GLN A 15 8.194 17.371 16.572 1.00 0.00 O ATOM 221 CB GLN A 15 6.294 16.873 18.839 1.00 0.00 C ATOM 222 CG GLN A 15 7.018 17.981 19.628 1.00 0.00 C ATOM 223 CD GLN A 15 6.078 19.155 19.920 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.994 19.045 20.482 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.498 20.357 19.479 1.00 0.00 N ATOM 0 H GLN A 15 4.434 15.808 17.416 1.00 0.00 H new ATOM 0 HA GLN A 15 5.832 18.348 17.314 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.380 16.603 19.369 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.925 15.985 18.819 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.399 17.575 20.565 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.879 18.333 19.060 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.401 20.442 19.012 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.913 21.182 19.612 1.00 0.00 H new ATOM 234 N ALA A 16 6.746 16.150 15.334 1.00 0.00 N ATOM 235 CA ALA A 16 7.622 15.812 14.219 1.00 0.00 C ATOM 236 C ALA A 16 7.534 16.796 13.060 1.00 0.00 C ATOM 237 O ALA A 16 8.345 16.764 12.146 1.00 0.00 O ATOM 238 CB ALA A 16 7.355 14.381 13.679 1.00 0.00 C ATOM 0 H ALA A 16 5.822 15.730 15.236 1.00 0.00 H new ATOM 0 HA ALA A 16 8.628 15.865 14.635 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.031 14.173 12.849 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.523 13.655 14.474 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.324 14.309 13.334 1.00 0.00 H new ATOM 244 N ALA A 17 6.531 17.714 13.050 1.00 0.00 N ATOM 245 CA ALA A 17 6.390 18.750 12.026 1.00 0.00 C ATOM 246 C ALA A 17 7.119 20.028 12.416 1.00 0.00 C ATOM 247 O ALA A 17 7.548 20.834 11.594 1.00 0.00 O ATOM 248 CB ALA A 17 4.899 19.078 11.779 1.00 0.00 C ATOM 0 H ALA A 17 5.801 17.745 13.762 1.00 0.00 H new ATOM 0 HA ALA A 17 6.836 18.356 11.113 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.818 19.850 11.014 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.380 18.180 11.444 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.447 19.435 12.704 1.00 0.00 H new ATOM 254 N LYS A 18 7.195 20.226 13.757 1.00 0.00 N ATOM 255 CA LYS A 18 7.759 21.358 14.481 1.00 0.00 C ATOM 256 C LYS A 18 9.224 21.178 14.819 1.00 0.00 C ATOM 257 O LYS A 18 9.862 22.128 15.253 1.00 0.00 O ATOM 258 CB LYS A 18 6.952 21.657 15.784 1.00 0.00 C ATOM 259 CG LYS A 18 5.431 21.849 15.560 1.00 0.00 C ATOM 260 CD LYS A 18 4.620 21.575 16.839 1.00 0.00 C ATOM 261 CE LYS A 18 3.134 21.174 16.658 1.00 0.00 C ATOM 262 NZ LYS A 18 2.064 22.110 17.120 1.00 0.00 N ATOM 0 H LYS A 18 6.826 19.527 14.402 1.00 0.00 H new ATOM 0 HA LYS A 18 7.682 22.209 13.804 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.104 20.838 16.488 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.356 22.556 16.249 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.240 22.867 15.221 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.094 21.181 14.767 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.120 20.781 17.393 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.656 22.469 17.461 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.971 20.988 15.596 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.985 20.225 17.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.273 21.564 17.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.449 22.744 17.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.724 22.674 16.315 1.00 0.00 H new ATOM 276 N ASP A 19 9.782 19.959 14.630 1.00 0.00 N ATOM 277 CA ASP A 19 11.131 19.413 14.874 1.00 0.00 C ATOM 278 C ASP A 19 12.379 20.274 14.735 1.00 0.00 C ATOM 279 O ASP A 19 13.376 20.048 15.418 1.00 0.00 O ATOM 280 CB ASP A 19 11.340 18.027 14.162 1.00 0.00 C ATOM 281 CG ASP A 19 11.380 18.068 12.610 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.292 19.197 12.057 1.00 0.00 O ATOM 283 OD2 ASP A 19 11.512 16.987 11.978 1.00 0.00 O ATOM 0 H ASP A 19 9.195 19.222 14.239 1.00 0.00 H new ATOM 0 HA ASP A 19 11.072 19.331 15.959 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.273 17.592 14.520 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.537 17.357 14.469 1.00 0.00 H new ATOM 288 N ALA A 20 12.323 21.333 13.900 1.00 0.00 N ATOM 289 CA ALA A 20 13.372 22.324 13.694 1.00 0.00 C ATOM 290 C ALA A 20 13.302 23.415 14.754 1.00 0.00 C ATOM 291 O ALA A 20 14.322 23.927 15.202 1.00 0.00 O ATOM 292 CB ALA A 20 13.314 22.983 12.289 1.00 0.00 C ATOM 0 H ALA A 20 11.499 21.519 13.328 1.00 0.00 H new ATOM 0 HA ALA A 20 14.315 21.783 13.773 1.00 0.00 H new ATOM 0 HB1 ALA A 20 14.119 23.711 12.195 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.427 22.216 11.523 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.355 23.484 12.162 1.00 0.00 H new ATOM 298 N GLU A 21 12.058 23.744 15.207 1.00 0.00 N ATOM 299 CA GLU A 21 11.761 24.686 16.268 1.00 0.00 C ATOM 300 C GLU A 21 11.736 23.959 17.602 1.00 0.00 C ATOM 301 O GLU A 21 11.795 24.582 18.664 1.00 0.00 O ATOM 302 CB GLU A 21 10.391 25.408 16.091 1.00 0.00 C ATOM 303 CG GLU A 21 10.157 26.200 14.784 1.00 0.00 C ATOM 304 CD GLU A 21 8.758 26.814 14.920 1.00 0.00 C ATOM 305 OE1 GLU A 21 7.847 25.963 15.073 1.00 0.00 O ATOM 306 OE2 GLU A 21 8.583 28.057 14.974 1.00 0.00 O ATOM 0 H GLU A 21 11.215 23.329 14.810 1.00 0.00 H new ATOM 0 HA GLU A 21 12.546 25.442 16.231 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.604 24.658 16.174 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.265 26.096 16.927 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.914 26.974 14.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.216 25.547 13.914 1.00 0.00 H new ATOM 313 N ASN A 22 11.685 22.584 17.597 1.00 0.00 N ATOM 314 CA ASN A 22 11.582 21.725 18.793 1.00 0.00 C ATOM 315 C ASN A 22 12.769 21.781 19.750 1.00 0.00 C ATOM 316 O ASN A 22 12.672 21.441 20.924 1.00 0.00 O ATOM 317 CB ASN A 22 11.321 20.231 18.430 1.00 0.00 C ATOM 318 CG ASN A 22 10.419 19.525 19.447 1.00 0.00 C ATOM 319 OD1 ASN A 22 9.596 20.159 20.105 1.00 0.00 O ATOM 320 ND2 ASN A 22 10.418 18.175 19.490 1.00 0.00 N ATOM 0 H ASN A 22 11.716 22.046 16.731 1.00 0.00 H new ATOM 0 HA ASN A 22 10.726 22.152 19.316 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.862 20.176 17.443 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.273 19.705 18.368 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.736 17.684 20.067 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.100 17.647 18.945 1.00 0.00 H new ATOM 327 N ALA A 23 13.913 22.282 19.233 1.00 0.00 N ATOM 328 CA ALA A 23 15.131 22.560 19.995 1.00 0.00 C ATOM 329 C ALA A 23 15.071 23.711 21.004 1.00 0.00 C ATOM 330 O ALA A 23 15.703 23.630 22.049 1.00 0.00 O ATOM 331 CB ALA A 23 16.336 22.798 19.052 1.00 0.00 C ATOM 0 H ALA A 23 14.007 22.508 18.243 1.00 0.00 H new ATOM 0 HA ALA A 23 15.249 21.655 20.591 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.227 23.002 19.645 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.502 21.910 18.442 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.128 23.650 18.404 1.00 0.00 H new ATOM 337 N SER A 24 14.343 24.830 20.706 1.00 0.00 N ATOM 338 CA SER A 24 14.135 25.928 21.673 1.00 0.00 C ATOM 339 C SER A 24 12.896 25.760 22.507 1.00 0.00 C ATOM 340 O SER A 24 12.885 26.177 23.665 1.00 0.00 O ATOM 341 CB SER A 24 14.241 27.403 21.121 1.00 0.00 C ATOM 342 OG SER A 24 15.374 28.098 21.665 1.00 0.00 O ATOM 0 H SER A 24 13.896 24.985 19.802 1.00 0.00 H new ATOM 0 HA SER A 24 15.011 25.815 22.311 1.00 0.00 H new ATOM 0 HB2 SER A 24 14.317 27.379 20.034 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.329 27.948 21.365 1.00 0.00 H new ATOM 0 HG SER A 24 15.407 29.006 21.299 1.00 0.00 H new ATOM 348 N LYS A 25 11.838 25.084 21.963 1.00 0.00 N ATOM 349 CA LYS A 25 10.592 24.672 22.585 1.00 0.00 C ATOM 350 C LYS A 25 10.649 23.904 23.904 1.00 0.00 C ATOM 351 O LYS A 25 9.742 23.984 24.734 1.00 0.00 O ATOM 352 CB LYS A 25 9.810 23.821 21.535 1.00 0.00 C ATOM 353 CG LYS A 25 8.700 24.599 20.846 1.00 0.00 C ATOM 354 CD LYS A 25 7.578 24.946 21.828 1.00 0.00 C ATOM 355 CE LYS A 25 6.615 26.070 21.378 1.00 0.00 C ATOM 356 NZ LYS A 25 7.331 27.351 21.106 1.00 0.00 N ATOM 0 H LYS A 25 11.865 24.799 20.984 1.00 0.00 H new ATOM 0 HA LYS A 25 10.110 25.606 22.875 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.507 23.451 20.783 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.382 22.949 22.029 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.106 25.514 20.415 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.297 24.011 20.022 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.993 24.045 22.016 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.028 25.237 22.777 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.085 25.754 20.479 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.863 26.233 22.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.640 28.124 21.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.987 27.554 21.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.865 27.268 20.217 1.00 0.00 H new ATOM 370 N GLU A 26 11.787 23.211 24.135 1.00 0.00 N ATOM 371 CA GLU A 26 12.072 22.223 25.158 1.00 0.00 C ATOM 372 C GLU A 26 12.187 22.801 26.567 1.00 0.00 C ATOM 373 O GLU A 26 12.160 22.102 27.578 1.00 0.00 O ATOM 374 CB GLU A 26 13.362 21.449 24.756 1.00 0.00 C ATOM 375 CG GLU A 26 13.289 19.970 25.132 1.00 0.00 C ATOM 376 CD GLU A 26 14.608 19.227 24.923 1.00 0.00 C ATOM 377 OE1 GLU A 26 15.520 19.793 24.263 1.00 0.00 O ATOM 378 OE2 GLU A 26 14.721 18.078 25.429 1.00 0.00 O ATOM 0 H GLU A 26 12.602 23.358 23.539 1.00 0.00 H new ATOM 0 HA GLU A 26 11.220 21.545 25.207 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.519 21.541 23.681 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.224 21.904 25.244 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.992 19.882 26.177 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.511 19.489 24.538 1.00 0.00 H new