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 22:sc= 0.0169 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.6!) USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= 1.07 (180deg=-1.21!) USER MOD Single : A 22 ASN : amide:sc= 1.23 K(o=1.2,f=-0.25) 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 -1.614 8.743 14.157 1.00 0.00 N ATOM 153 CA SER A 10 -0.923 9.710 13.315 1.00 0.00 C ATOM 154 C SER A 10 -0.409 10.940 14.027 1.00 0.00 C ATOM 155 O SER A 10 -0.204 11.983 13.409 1.00 0.00 O ATOM 156 CB SER A 10 -1.641 10.114 11.986 1.00 0.00 C ATOM 157 OG SER A 10 -1.961 8.958 11.211 1.00 0.00 O ATOM 0 HA SER A 10 -0.058 9.115 13.024 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.551 10.668 12.213 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.999 10.779 11.408 1.00 0.00 H new ATOM 0 HG SER A 10 -1.998 8.172 11.795 1.00 0.00 H new ATOM 163 N GLN A 11 -0.137 10.795 15.354 1.00 0.00 N ATOM 164 CA GLN A 11 0.283 11.853 16.259 1.00 0.00 C ATOM 165 C GLN A 11 1.781 12.071 16.201 1.00 0.00 C ATOM 166 O GLN A 11 2.271 13.197 16.229 1.00 0.00 O ATOM 167 CB GLN A 11 -0.194 11.579 17.712 1.00 0.00 C ATOM 168 CG GLN A 11 0.263 10.271 18.401 1.00 0.00 C ATOM 169 CD GLN A 11 -0.157 10.304 19.892 1.00 0.00 C ATOM 170 OE1 GLN A 11 0.630 10.773 20.707 1.00 0.00 O ATOM 171 NE2 GLN A 11 -1.377 9.844 20.283 1.00 0.00 N ATOM 0 H GLN A 11 -0.214 9.892 15.822 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.194 12.775 15.926 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.134 12.413 18.332 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.284 11.591 17.712 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.184 9.410 17.904 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.344 10.161 18.318 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.021 9.457 19.593 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.647 9.887 21.266 1.00 0.00 H new ATOM 180 N ASP A 12 2.540 10.968 15.979 1.00 0.00 N ATOM 181 CA ASP A 12 3.995 10.878 15.868 1.00 0.00 C ATOM 182 C ASP A 12 4.470 11.305 14.497 1.00 0.00 C ATOM 183 O ASP A 12 5.655 11.514 14.252 1.00 0.00 O ATOM 184 CB ASP A 12 4.481 9.405 16.123 1.00 0.00 C ATOM 185 CG ASP A 12 5.084 9.291 17.518 1.00 0.00 C ATOM 186 OD1 ASP A 12 5.923 10.174 17.834 1.00 0.00 O ATOM 187 OD2 ASP A 12 4.722 8.338 18.262 1.00 0.00 O ATOM 0 H ASP A 12 2.103 10.053 15.866 1.00 0.00 H new ATOM 0 HA ASP A 12 4.414 11.546 16.621 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.644 8.714 16.022 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.220 9.122 15.374 1.00 0.00 H new ATOM 192 N ALA A 13 3.501 11.493 13.567 1.00 0.00 N ATOM 193 CA ALA A 13 3.721 11.918 12.200 1.00 0.00 C ATOM 194 C ALA A 13 3.572 13.413 12.094 1.00 0.00 C ATOM 195 O ALA A 13 4.077 14.018 11.155 1.00 0.00 O ATOM 196 CB ALA A 13 2.704 11.261 11.237 1.00 0.00 C ATOM 0 H ALA A 13 2.514 11.342 13.777 1.00 0.00 H new ATOM 0 HA ALA A 13 4.730 11.613 11.921 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.895 11.600 10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.807 10.177 11.284 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.692 11.543 11.529 1.00 0.00 H new ATOM 202 N GLU A 14 2.851 14.020 13.080 1.00 0.00 N ATOM 203 CA GLU A 14 2.635 15.438 13.243 1.00 0.00 C ATOM 204 C GLU A 14 3.697 16.017 14.135 1.00 0.00 C ATOM 205 O GLU A 14 4.296 17.058 13.858 1.00 0.00 O ATOM 206 CB GLU A 14 1.232 15.740 13.818 1.00 0.00 C ATOM 207 CG GLU A 14 0.909 17.221 13.701 1.00 0.00 C ATOM 208 CD GLU A 14 -0.488 17.518 14.171 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.488 17.122 13.524 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.543 18.214 15.221 1.00 0.00 O ATOM 0 H GLU A 14 2.390 13.477 13.810 1.00 0.00 H new ATOM 0 HA GLU A 14 2.694 15.902 12.258 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.482 15.156 13.285 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.189 15.435 14.864 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.623 17.798 14.289 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.021 17.538 12.664 1.00 0.00 H new ATOM 217 N GLN A 15 3.966 15.317 15.274 1.00 0.00 N ATOM 218 CA GLN A 15 4.795 15.767 16.390 1.00 0.00 C ATOM 219 C GLN A 15 6.268 15.744 16.053 1.00 0.00 C ATOM 220 O GLN A 15 7.055 16.527 16.571 1.00 0.00 O ATOM 221 CB GLN A 15 4.478 14.998 17.707 1.00 0.00 C ATOM 222 CG GLN A 15 4.143 15.904 18.891 1.00 0.00 C ATOM 223 CD GLN A 15 5.423 16.417 19.519 1.00 0.00 C ATOM 224 OE1 GLN A 15 6.481 15.806 19.470 1.00 0.00 O ATOM 225 NE2 GLN A 15 5.377 17.600 20.163 1.00 0.00 N ATOM 0 H GLN A 15 3.585 14.383 15.429 1.00 0.00 H new ATOM 0 HA GLN A 15 4.535 16.810 16.570 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.639 14.325 17.529 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.335 14.378 17.969 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.529 16.741 18.559 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.560 15.354 19.629 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.501 18.120 20.212 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.218 17.975 20.602 1.00 0.00 H new ATOM 234 N ALA A 16 6.624 14.934 15.018 1.00 0.00 N ATOM 235 CA ALA A 16 7.906 14.953 14.337 1.00 0.00 C ATOM 236 C ALA A 16 8.183 16.220 13.537 1.00 0.00 C ATOM 237 O ALA A 16 9.344 16.563 13.344 1.00 0.00 O ATOM 238 CB ALA A 16 8.039 13.744 13.383 1.00 0.00 C ATOM 0 H ALA A 16 5.989 14.233 14.638 1.00 0.00 H new ATOM 0 HA ALA A 16 8.641 14.910 15.141 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.007 13.779 12.884 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.959 12.819 13.954 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.245 13.780 12.637 1.00 0.00 H new ATOM 244 N ALA A 17 7.144 16.991 13.081 1.00 0.00 N ATOM 245 CA ALA A 17 7.380 18.235 12.343 1.00 0.00 C ATOM 246 C ALA A 17 7.511 19.455 13.240 1.00 0.00 C ATOM 247 O ALA A 17 8.051 20.478 12.831 1.00 0.00 O ATOM 248 CB ALA A 17 6.270 18.514 11.300 1.00 0.00 C ATOM 0 H ALA A 17 6.160 16.761 13.218 1.00 0.00 H new ATOM 0 HA ALA A 17 8.332 18.074 11.838 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.487 19.446 10.778 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.232 17.695 10.581 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.308 18.597 11.806 1.00 0.00 H new ATOM 254 N LYS A 18 7.015 19.382 14.505 1.00 0.00 N ATOM 255 CA LYS A 18 6.948 20.513 15.425 1.00 0.00 C ATOM 256 C LYS A 18 8.213 20.636 16.232 1.00 0.00 C ATOM 257 O LYS A 18 8.598 21.716 16.677 1.00 0.00 O ATOM 258 CB LYS A 18 5.739 20.413 16.391 1.00 0.00 C ATOM 259 CG LYS A 18 4.418 20.409 15.626 1.00 0.00 C ATOM 260 CD LYS A 18 3.178 20.332 16.516 1.00 0.00 C ATOM 261 CE LYS A 18 1.881 20.448 15.709 1.00 0.00 C ATOM 262 NZ LYS A 18 0.703 20.013 16.490 1.00 0.00 N ATOM 0 H LYS A 18 6.650 18.517 14.904 1.00 0.00 H new ATOM 0 HA LYS A 18 6.823 21.401 14.805 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.820 19.503 16.986 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.756 21.252 17.087 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.360 21.312 15.019 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.411 19.563 14.939 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.182 19.388 17.061 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.215 21.129 17.258 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.743 21.481 15.390 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.961 19.843 14.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.129 19.361 15.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.019 19.529 17.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.132 20.843 16.748 1.00 0.00 H new ATOM 276 N ASP A 19 8.950 19.505 16.396 1.00 0.00 N ATOM 277 CA ASP A 19 10.117 19.361 17.269 1.00 0.00 C ATOM 278 C ASP A 19 11.424 19.908 16.683 1.00 0.00 C ATOM 279 O ASP A 19 12.520 19.713 17.200 1.00 0.00 O ATOM 280 CB ASP A 19 10.267 17.887 17.755 1.00 0.00 C ATOM 281 CG ASP A 19 10.484 17.865 19.264 1.00 0.00 C ATOM 282 OD1 ASP A 19 9.546 18.326 19.978 1.00 0.00 O ATOM 283 OD2 ASP A 19 11.552 17.383 19.717 1.00 0.00 O ATOM 0 H ASP A 19 8.728 18.643 15.899 1.00 0.00 H new ATOM 0 HA ASP A 19 9.920 19.996 18.133 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.375 17.316 17.497 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.107 17.411 17.250 1.00 0.00 H new ATOM 288 N ALA A 20 11.280 20.675 15.573 1.00 0.00 N ATOM 289 CA ALA A 20 12.251 21.551 14.943 1.00 0.00 C ATOM 290 C ALA A 20 12.161 22.962 15.494 1.00 0.00 C ATOM 291 O ALA A 20 13.164 23.668 15.562 1.00 0.00 O ATOM 292 CB ALA A 20 12.037 21.588 13.411 1.00 0.00 C ATOM 0 H ALA A 20 10.396 20.683 15.065 1.00 0.00 H new ATOM 0 HA ALA A 20 13.241 21.151 15.163 1.00 0.00 H new ATOM 0 HB1 ALA A 20 12.774 22.250 12.957 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.151 20.584 13.003 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.035 21.957 13.192 1.00 0.00 H new ATOM 298 N GLU A 21 10.933 23.384 15.926 1.00 0.00 N ATOM 299 CA GLU A 21 10.628 24.649 16.575 1.00 0.00 C ATOM 300 C GLU A 21 10.755 24.469 18.070 1.00 0.00 C ATOM 301 O GLU A 21 11.224 25.361 18.781 1.00 0.00 O ATOM 302 CB GLU A 21 9.197 25.190 16.253 1.00 0.00 C ATOM 303 CG GLU A 21 8.950 25.510 14.758 1.00 0.00 C ATOM 304 CD GLU A 21 9.841 26.673 14.326 1.00 0.00 C ATOM 305 OE1 GLU A 21 9.532 27.838 14.688 1.00 0.00 O ATOM 306 OE2 GLU A 21 10.840 26.405 13.614 1.00 0.00 O ATOM 0 H GLU A 21 10.103 22.803 15.813 1.00 0.00 H new ATOM 0 HA GLU A 21 11.337 25.382 16.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.463 24.454 16.580 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.024 26.094 16.838 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.161 24.631 14.148 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.902 25.764 14.599 1.00 0.00 H new ATOM 313 N ASN A 22 10.403 23.249 18.587 1.00 0.00 N ATOM 314 CA ASN A 22 10.402 22.907 20.017 1.00 0.00 C ATOM 315 C ASN A 22 11.789 22.726 20.605 1.00 0.00 C ATOM 316 O ASN A 22 11.944 22.604 21.808 1.00 0.00 O ATOM 317 CB ASN A 22 9.656 21.603 20.448 1.00 0.00 C ATOM 318 CG ASN A 22 8.215 21.506 20.002 1.00 0.00 C ATOM 319 OD1 ASN A 22 7.510 22.463 19.685 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.706 20.251 20.004 1.00 0.00 N ATOM 0 H ASN A 22 10.109 22.472 17.995 1.00 0.00 H new ATOM 0 HA ASN A 22 9.871 23.782 20.392 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.200 20.745 20.053 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.689 21.528 21.535 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.733 20.095 19.742 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.296 19.462 20.268 1.00 0.00 H new ATOM 327 N ALA A 23 12.855 22.771 19.770 1.00 0.00 N ATOM 328 CA ALA A 23 14.237 22.635 20.206 1.00 0.00 C ATOM 329 C ALA A 23 14.768 23.895 20.874 1.00 0.00 C ATOM 330 O ALA A 23 15.613 23.817 21.759 1.00 0.00 O ATOM 331 CB ALA A 23 15.169 22.206 19.044 1.00 0.00 C ATOM 0 H ALA A 23 12.761 22.905 18.763 1.00 0.00 H new ATOM 0 HA ALA A 23 14.236 21.843 20.955 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.191 22.116 19.412 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.839 21.245 18.649 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.133 22.955 18.253 1.00 0.00 H new ATOM 337 N SER A 24 14.261 25.099 20.478 1.00 0.00 N ATOM 338 CA SER A 24 14.438 26.362 21.210 1.00 0.00 C ATOM 339 C SER A 24 13.298 26.587 22.182 1.00 0.00 C ATOM 340 O SER A 24 13.465 27.243 23.204 1.00 0.00 O ATOM 341 CB SER A 24 14.667 27.596 20.259 1.00 0.00 C ATOM 342 OG SER A 24 15.135 28.774 20.919 1.00 0.00 O ATOM 0 H SER A 24 13.711 25.207 19.626 1.00 0.00 H new ATOM 0 HA SER A 24 15.356 26.270 21.791 1.00 0.00 H new ATOM 0 HB2 SER A 24 15.386 27.317 19.489 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.730 27.827 19.752 1.00 0.00 H new ATOM 0 HG SER A 24 15.253 29.492 20.262 1.00 0.00 H new ATOM 348 N LYS A 25 12.104 26.012 21.897 1.00 0.00 N ATOM 349 CA LYS A 25 10.880 26.158 22.678 1.00 0.00 C ATOM 350 C LYS A 25 10.743 25.119 23.772 1.00 0.00 C ATOM 351 O LYS A 25 9.664 24.872 24.302 1.00 0.00 O ATOM 352 CB LYS A 25 9.632 26.190 21.744 1.00 0.00 C ATOM 353 CG LYS A 25 8.665 27.337 22.024 1.00 0.00 C ATOM 354 CD LYS A 25 9.295 28.720 21.815 1.00 0.00 C ATOM 355 CE LYS A 25 8.294 29.878 21.870 1.00 0.00 C ATOM 356 NZ LYS A 25 7.563 29.979 23.159 1.00 0.00 N ATOM 0 H LYS A 25 11.977 25.413 21.082 1.00 0.00 H new ATOM 0 HA LYS A 25 10.945 27.116 23.194 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.969 26.259 20.710 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.095 25.246 21.842 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.796 27.238 21.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.306 27.259 23.050 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.059 28.878 22.576 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.799 28.735 20.849 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.824 30.813 21.690 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.572 29.760 21.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.905 30.783 23.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.029 29.102 23.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.243 30.122 23.933 1.00 0.00 H new ATOM 370 N GLU A 26 11.903 24.556 24.203 1.00 0.00 N ATOM 371 CA GLU A 26 12.067 23.608 25.294 1.00 0.00 C ATOM 372 C GLU A 26 12.166 24.314 26.636 1.00 0.00 C ATOM 373 O GLU A 26 12.083 23.715 27.704 1.00 0.00 O ATOM 374 CB GLU A 26 13.313 22.698 25.045 1.00 0.00 C ATOM 375 CG GLU A 26 13.115 21.207 25.408 1.00 0.00 C ATOM 376 CD GLU A 26 12.181 20.515 24.414 1.00 0.00 C ATOM 377 OE1 GLU A 26 10.983 20.899 24.359 1.00 0.00 O ATOM 378 OE2 GLU A 26 12.661 19.595 23.704 1.00 0.00 O ATOM 0 H GLU A 26 12.793 24.778 23.758 1.00 0.00 H new ATOM 0 HA GLU A 26 11.180 22.976 25.325 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.590 22.767 23.993 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.151 23.089 25.622 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.080 20.701 25.417 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.704 21.126 26.414 1.00 0.00 H new