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 Set 1.1: A 15 GLN : amide:sc= -0.686 K(o=-1.3,f=0.8) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.625 K(o=-1.3,f=0.8) USER MOD Single : A 10 SER OG : rot 20:sc= 0.148 USER MOD Single : A 11 GLN : amide:sc= -0.642 K(o=-0.64,f=-0.037) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 0.444 (180deg=-0.934) USER MOD Single : A 24 SER OG : rot -38:sc= 0.362 USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= 0.0112 (180deg=-0.0837) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.959 10.066 14.457 1.00 0.00 N ATOM 153 CA SER A 10 -0.691 11.514 14.450 1.00 0.00 C ATOM 154 C SER A 10 -0.166 12.103 15.746 1.00 0.00 C ATOM 155 O SER A 10 -0.387 13.267 16.069 1.00 0.00 O ATOM 156 CB SER A 10 -1.798 12.396 13.824 1.00 0.00 C ATOM 157 OG SER A 10 -2.234 11.801 12.605 1.00 0.00 O ATOM 0 HA SER A 10 0.150 11.552 13.757 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.635 12.495 14.515 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.418 13.400 13.637 1.00 0.00 H new ATOM 0 HG SER A 10 -1.981 10.854 12.594 1.00 0.00 H new ATOM 163 N GLN A 11 0.590 11.261 16.483 1.00 0.00 N ATOM 164 CA GLN A 11 1.375 11.569 17.668 1.00 0.00 C ATOM 165 C GLN A 11 2.827 11.706 17.297 1.00 0.00 C ATOM 166 O GLN A 11 3.632 12.316 17.990 1.00 0.00 O ATOM 167 CB GLN A 11 1.213 10.411 18.677 1.00 0.00 C ATOM 168 CG GLN A 11 1.479 8.992 18.091 1.00 0.00 C ATOM 169 CD GLN A 11 0.935 7.903 18.998 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.599 6.908 19.285 1.00 0.00 O ATOM 171 NE2 GLN A 11 -0.331 8.063 19.433 1.00 0.00 N ATOM 0 H GLN A 11 0.664 10.275 16.234 1.00 0.00 H new ATOM 0 HA GLN A 11 1.031 12.505 18.107 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.894 10.577 19.512 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.201 10.438 19.081 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.017 8.911 17.107 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.551 8.850 17.953 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.856 8.899 19.178 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.764 7.348 20.017 1.00 0.00 H new ATOM 180 N ASP A 12 3.153 11.031 16.170 1.00 0.00 N ATOM 181 CA ASP A 12 4.463 10.866 15.574 1.00 0.00 C ATOM 182 C ASP A 12 4.599 11.811 14.424 1.00 0.00 C ATOM 183 O ASP A 12 5.581 12.530 14.270 1.00 0.00 O ATOM 184 CB ASP A 12 4.653 9.394 15.086 1.00 0.00 C ATOM 185 CG ASP A 12 5.062 8.563 16.251 1.00 0.00 C ATOM 186 OD1 ASP A 12 6.123 8.855 16.842 1.00 0.00 O ATOM 187 OD2 ASP A 12 4.331 7.611 16.583 1.00 0.00 O ATOM 0 H ASP A 12 2.435 10.556 15.624 1.00 0.00 H new ATOM 0 HA ASP A 12 5.230 11.083 16.317 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.726 9.014 14.656 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.410 9.349 14.303 1.00 0.00 H new ATOM 192 N ALA A 13 3.548 11.827 13.578 1.00 0.00 N ATOM 193 CA ALA A 13 3.524 12.314 12.213 1.00 0.00 C ATOM 194 C ALA A 13 3.146 13.775 12.156 1.00 0.00 C ATOM 195 O ALA A 13 3.378 14.459 11.166 1.00 0.00 O ATOM 196 CB ALA A 13 2.492 11.500 11.396 1.00 0.00 C ATOM 0 H ALA A 13 2.637 11.471 13.867 1.00 0.00 H new ATOM 0 HA ALA A 13 4.524 12.197 11.795 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.472 11.864 10.369 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.772 10.447 11.402 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.504 11.615 11.841 1.00 0.00 H new ATOM 202 N GLU A 14 2.558 14.257 13.275 1.00 0.00 N ATOM 203 CA GLU A 14 2.198 15.615 13.606 1.00 0.00 C ATOM 204 C GLU A 14 3.366 16.258 14.331 1.00 0.00 C ATOM 205 O GLU A 14 3.634 17.446 14.179 1.00 0.00 O ATOM 206 CB GLU A 14 0.901 15.573 14.456 1.00 0.00 C ATOM 207 CG GLU A 14 -0.046 16.775 14.372 1.00 0.00 C ATOM 208 CD GLU A 14 0.439 17.906 15.269 1.00 0.00 C ATOM 209 OE1 GLU A 14 1.209 17.688 16.235 1.00 0.00 O ATOM 210 OE2 GLU A 14 0.037 19.065 15.004 1.00 0.00 O ATOM 0 H GLU A 14 2.307 13.622 14.033 1.00 0.00 H new ATOM 0 HA GLU A 14 1.995 16.219 12.722 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.340 14.684 14.168 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.188 15.445 15.500 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.109 17.123 13.341 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.051 16.474 14.669 1.00 0.00 H new ATOM 217 N GLN A 15 4.140 15.427 15.090 1.00 0.00 N ATOM 218 CA GLN A 15 5.247 15.803 15.973 1.00 0.00 C ATOM 219 C GLN A 15 6.548 15.863 15.200 1.00 0.00 C ATOM 220 O GLN A 15 7.401 16.696 15.474 1.00 0.00 O ATOM 221 CB GLN A 15 5.331 14.852 17.214 1.00 0.00 C ATOM 222 CG GLN A 15 6.590 14.837 18.126 1.00 0.00 C ATOM 223 CD GLN A 15 7.142 16.216 18.532 1.00 0.00 C ATOM 224 OE1 GLN A 15 6.515 17.107 19.114 1.00 0.00 O ATOM 225 NE2 GLN A 15 8.440 16.418 18.210 1.00 0.00 N ATOM 0 H GLN A 15 3.984 14.419 15.090 1.00 0.00 H new ATOM 0 HA GLN A 15 5.056 16.803 16.362 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.477 15.082 17.851 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.190 13.835 16.848 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.352 14.281 19.033 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.380 14.287 17.614 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.966 15.688 17.729 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.893 17.300 18.448 1.00 0.00 H new ATOM 234 N ALA A 16 6.722 15.047 14.124 1.00 0.00 N ATOM 235 CA ALA A 16 7.876 15.042 13.210 1.00 0.00 C ATOM 236 C ALA A 16 7.993 16.307 12.353 1.00 0.00 C ATOM 237 O ALA A 16 9.036 16.603 11.782 1.00 0.00 O ATOM 238 CB ALA A 16 7.834 13.809 12.254 1.00 0.00 C ATOM 0 H ALA A 16 6.025 14.348 13.867 1.00 0.00 H new ATOM 0 HA ALA A 16 8.747 14.996 13.863 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.699 13.833 11.591 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.853 12.892 12.842 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.921 13.840 11.660 1.00 0.00 H new ATOM 244 N ALA A 17 6.878 17.081 12.317 1.00 0.00 N ATOM 245 CA ALA A 17 6.722 18.405 11.744 1.00 0.00 C ATOM 246 C ALA A 17 6.995 19.538 12.721 1.00 0.00 C ATOM 247 O ALA A 17 7.153 20.675 12.280 1.00 0.00 O ATOM 248 CB ALA A 17 5.283 18.630 11.189 1.00 0.00 C ATOM 0 H ALA A 17 6.004 16.750 12.727 1.00 0.00 H new ATOM 0 HA ALA A 17 7.466 18.432 10.948 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.208 19.633 10.769 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.073 17.895 10.412 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.560 18.520 11.997 1.00 0.00 H new ATOM 254 N LYS A 18 7.030 19.262 14.061 1.00 0.00 N ATOM 255 CA LYS A 18 7.234 20.251 15.133 1.00 0.00 C ATOM 256 C LYS A 18 8.692 20.416 15.470 1.00 0.00 C ATOM 257 O LYS A 18 9.082 21.357 16.151 1.00 0.00 O ATOM 258 CB LYS A 18 6.539 19.888 16.488 1.00 0.00 C ATOM 259 CG LYS A 18 5.033 19.635 16.452 1.00 0.00 C ATOM 260 CD LYS A 18 4.127 20.862 16.466 1.00 0.00 C ATOM 261 CE LYS A 18 2.704 20.496 16.948 1.00 0.00 C ATOM 262 NZ LYS A 18 1.682 20.779 15.910 1.00 0.00 N ATOM 0 H LYS A 18 6.912 18.315 14.420 1.00 0.00 H new ATOM 0 HA LYS A 18 6.793 21.158 14.720 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.022 18.997 16.888 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.729 20.697 17.193 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.807 19.057 15.556 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.773 19.012 17.307 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.551 21.624 17.120 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.076 21.292 15.466 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.670 19.439 17.213 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.470 21.059 17.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.841 20.193 16.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.417 21.784 15.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.071 20.559 14.971 1.00 0.00 H new ATOM 276 N ASP A 19 9.536 19.464 15.012 1.00 0.00 N ATOM 277 CA ASP A 19 10.912 19.156 15.419 1.00 0.00 C ATOM 278 C ASP A 19 11.982 20.211 15.192 1.00 0.00 C ATOM 279 O ASP A 19 13.135 20.045 15.571 1.00 0.00 O ATOM 280 CB ASP A 19 11.363 17.791 14.806 1.00 0.00 C ATOM 281 CG ASP A 19 11.876 16.813 15.868 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.526 16.912 17.078 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.608 15.897 15.430 1.00 0.00 O ATOM 0 H ASP A 19 9.232 18.831 14.272 1.00 0.00 H new ATOM 0 HA ASP A 19 10.839 19.115 16.506 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.525 17.340 14.276 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.148 17.968 14.070 1.00 0.00 H new ATOM 288 N ALA A 20 11.567 21.374 14.630 1.00 0.00 N ATOM 289 CA ALA A 20 12.299 22.631 14.530 1.00 0.00 C ATOM 290 C ALA A 20 12.030 23.549 15.710 1.00 0.00 C ATOM 291 O ALA A 20 12.940 24.205 16.229 1.00 0.00 O ATOM 292 CB ALA A 20 11.934 23.371 13.217 1.00 0.00 C ATOM 0 H ALA A 20 10.641 21.447 14.208 1.00 0.00 H new ATOM 0 HA ALA A 20 13.359 22.377 14.532 1.00 0.00 H new ATOM 0 HB1 ALA A 20 12.490 24.307 13.160 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.190 22.744 12.363 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.865 23.583 13.204 1.00 0.00 H new ATOM 298 N GLU A 21 10.729 23.575 16.166 1.00 0.00 N ATOM 299 CA GLU A 21 10.123 24.397 17.224 1.00 0.00 C ATOM 300 C GLU A 21 10.358 23.713 18.562 1.00 0.00 C ATOM 301 O GLU A 21 10.274 24.310 19.632 1.00 0.00 O ATOM 302 CB GLU A 21 8.542 24.553 17.112 1.00 0.00 C ATOM 303 CG GLU A 21 7.951 25.385 15.950 1.00 0.00 C ATOM 304 CD GLU A 21 6.454 25.653 16.229 1.00 0.00 C ATOM 305 OE1 GLU A 21 6.162 26.395 17.209 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.594 25.112 15.477 1.00 0.00 O ATOM 0 H GLU A 21 10.033 22.956 15.749 1.00 0.00 H new ATOM 0 HA GLU A 21 10.583 25.380 17.127 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.116 23.552 17.049 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.188 24.992 18.045 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.489 26.327 15.851 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.068 24.850 15.007 1.00 0.00 H new ATOM 313 N ASN A 22 10.688 22.405 18.479 1.00 0.00 N ATOM 314 CA ASN A 22 10.807 21.420 19.541 1.00 0.00 C ATOM 315 C ASN A 22 12.041 21.550 20.398 1.00 0.00 C ATOM 316 O ASN A 22 12.070 21.039 21.511 1.00 0.00 O ATOM 317 CB ASN A 22 10.720 19.966 18.995 1.00 0.00 C ATOM 318 CG ASN A 22 9.826 19.075 19.864 1.00 0.00 C ATOM 319 OD1 ASN A 22 10.216 18.202 20.626 1.00 0.00 O ATOM 320 ND2 ASN A 22 8.504 19.301 19.717 1.00 0.00 N ATOM 0 H ASN A 22 10.895 21.987 17.572 1.00 0.00 H new ATOM 0 HA ASN A 22 9.954 21.634 20.185 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.332 19.985 17.977 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.721 19.537 18.947 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.830 18.744 20.242 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.179 20.029 19.081 1.00 0.00 H new ATOM 327 N ALA A 23 13.063 22.305 19.931 1.00 0.00 N ATOM 328 CA ALA A 23 14.239 22.688 20.712 1.00 0.00 C ATOM 329 C ALA A 23 13.955 23.666 21.858 1.00 0.00 C ATOM 330 O ALA A 23 14.342 23.428 23.000 1.00 0.00 O ATOM 331 CB ALA A 23 15.363 23.284 19.824 1.00 0.00 C ATOM 0 H ALA A 23 13.083 22.668 18.978 1.00 0.00 H new ATOM 0 HA ALA A 23 14.566 21.748 21.156 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.215 23.553 20.448 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.673 22.545 19.085 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.991 24.173 19.314 1.00 0.00 H new ATOM 337 N SER A 24 13.250 24.803 21.583 1.00 0.00 N ATOM 338 CA SER A 24 12.878 25.819 22.572 1.00 0.00 C ATOM 339 C SER A 24 11.509 25.577 23.196 1.00 0.00 C ATOM 340 O SER A 24 11.024 26.415 23.956 1.00 0.00 O ATOM 341 CB SER A 24 12.973 27.271 21.983 1.00 0.00 C ATOM 342 OG SER A 24 12.922 28.292 22.983 1.00 0.00 O ATOM 0 H SER A 24 12.925 25.028 20.643 1.00 0.00 H new ATOM 0 HA SER A 24 13.610 25.727 23.374 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.903 27.368 21.422 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.157 27.423 21.277 1.00 0.00 H new ATOM 0 HG SER A 24 12.283 28.035 23.680 1.00 0.00 H new ATOM 348 N LYS A 25 10.896 24.399 22.911 1.00 0.00 N ATOM 349 CA LYS A 25 9.562 23.960 23.348 1.00 0.00 C ATOM 350 C LYS A 25 9.615 23.400 24.741 1.00 0.00 C ATOM 351 O LYS A 25 8.628 23.366 25.470 1.00 0.00 O ATOM 352 CB LYS A 25 9.014 22.887 22.353 1.00 0.00 C ATOM 353 CG LYS A 25 7.888 21.884 22.741 1.00 0.00 C ATOM 354 CD LYS A 25 8.420 20.513 23.248 1.00 0.00 C ATOM 355 CE LYS A 25 7.418 19.670 24.057 1.00 0.00 C ATOM 356 NZ LYS A 25 7.161 20.321 25.372 1.00 0.00 N ATOM 0 H LYS A 25 11.355 23.694 22.335 1.00 0.00 H new ATOM 0 HA LYS A 25 8.893 24.821 23.355 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.661 23.428 21.475 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.869 22.289 22.037 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.266 22.332 23.516 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.247 21.718 21.875 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.747 19.929 22.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.300 20.691 23.866 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.485 19.566 23.503 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.812 18.665 24.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.544 19.726 26.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.623 21.252 25.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.137 20.440 25.506 1.00 0.00 H new ATOM 370 N GLU A 26 10.816 22.926 25.152 1.00 0.00 N ATOM 371 CA GLU A 26 11.054 22.319 26.450 1.00 0.00 C ATOM 372 C GLU A 26 11.465 23.343 27.495 1.00 0.00 C ATOM 373 O GLU A 26 11.110 23.271 28.671 1.00 0.00 O ATOM 374 CB GLU A 26 12.158 21.239 26.296 1.00 0.00 C ATOM 375 CG GLU A 26 12.308 20.292 27.487 1.00 0.00 C ATOM 376 CD GLU A 26 10.971 19.577 27.761 1.00 0.00 C ATOM 377 OE1 GLU A 26 10.201 19.364 26.777 1.00 0.00 O ATOM 378 OE2 GLU A 26 10.702 19.248 28.945 1.00 0.00 O ATOM 0 H GLU A 26 11.651 22.964 24.567 1.00 0.00 H new ATOM 0 HA GLU A 26 10.124 21.869 26.797 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.944 20.647 25.406 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.112 21.738 26.126 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.088 19.558 27.283 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.619 20.851 28.370 1.00 0.00 H new