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 180:sc= 0.199 USER MOD Single : A 11 GLN : amide:sc= 1.14 K(o=1.1,f=-0.39) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0146 F(o=-1.1,f=-0.015) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.76 K(o=0.76,f=-0.91) USER MOD Single : A 24 SER OG : rot -38:sc= 0.00795 USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00919) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 0.366 10.941 9.163 1.00 0.00 N ATOM 153 CA SER A 10 -0.447 10.863 10.348 1.00 0.00 C ATOM 154 C SER A 10 0.517 11.483 11.316 1.00 0.00 C ATOM 155 O SER A 10 1.229 12.410 10.930 1.00 0.00 O ATOM 156 CB SER A 10 -0.902 9.401 10.737 1.00 0.00 C ATOM 157 OG SER A 10 -1.530 9.313 12.022 1.00 0.00 O ATOM 0 HA SER A 10 -1.421 11.348 10.276 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.593 9.032 9.979 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.032 8.744 10.722 1.00 0.00 H new ATOM 0 HG SER A 10 -1.787 8.384 12.198 1.00 0.00 H new ATOM 163 N GLN A 11 0.554 10.938 12.563 1.00 0.00 N ATOM 164 CA GLN A 11 1.103 11.474 13.789 1.00 0.00 C ATOM 165 C GLN A 11 2.590 11.450 13.795 1.00 0.00 C ATOM 166 O GLN A 11 3.228 12.343 14.324 1.00 0.00 O ATOM 167 CB GLN A 11 0.554 10.788 15.073 1.00 0.00 C ATOM 168 CG GLN A 11 0.983 9.316 15.346 1.00 0.00 C ATOM 169 CD GLN A 11 1.473 9.188 16.785 1.00 0.00 C ATOM 170 OE1 GLN A 11 0.766 9.630 17.684 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.670 8.614 17.047 1.00 0.00 N ATOM 0 H GLN A 11 0.151 10.015 12.724 1.00 0.00 H new ATOM 0 HA GLN A 11 0.768 12.511 13.812 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.856 11.390 15.930 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.535 10.818 15.030 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.142 8.643 15.176 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.772 9.022 14.654 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.241 8.253 16.283 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.001 8.542 18.009 1.00 0.00 H new ATOM 180 N ASP A 12 3.199 10.458 13.119 1.00 0.00 N ATOM 181 CA ASP A 12 4.637 10.295 13.033 1.00 0.00 C ATOM 182 C ASP A 12 5.193 11.114 11.901 1.00 0.00 C ATOM 183 O ASP A 12 6.372 11.451 11.903 1.00 0.00 O ATOM 184 CB ASP A 12 5.027 8.815 12.820 1.00 0.00 C ATOM 185 CG ASP A 12 5.128 8.043 14.116 1.00 0.00 C ATOM 186 OD1 ASP A 12 4.446 8.405 15.116 1.00 0.00 O ATOM 187 OD2 ASP A 12 5.891 7.047 14.120 1.00 0.00 O ATOM 0 H ASP A 12 2.682 9.740 12.612 1.00 0.00 H new ATOM 0 HA ASP A 12 5.058 10.637 13.979 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.288 8.339 12.175 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.983 8.767 12.299 1.00 0.00 H new ATOM 192 N ALA A 13 4.327 11.546 10.948 1.00 0.00 N ATOM 193 CA ALA A 13 4.666 12.544 9.937 1.00 0.00 C ATOM 194 C ALA A 13 4.473 13.944 10.480 1.00 0.00 C ATOM 195 O ALA A 13 5.201 14.859 10.103 1.00 0.00 O ATOM 196 CB ALA A 13 3.814 12.427 8.655 1.00 0.00 C ATOM 0 H ALA A 13 3.370 11.200 10.871 1.00 0.00 H new ATOM 0 HA ALA A 13 5.709 12.354 9.685 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.117 13.197 7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.962 11.444 8.208 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.761 12.557 8.905 1.00 0.00 H new ATOM 202 N GLU A 14 3.495 14.110 11.409 1.00 0.00 N ATOM 203 CA GLU A 14 3.038 15.379 11.923 1.00 0.00 C ATOM 204 C GLU A 14 3.818 15.805 13.139 1.00 0.00 C ATOM 205 O GLU A 14 4.208 16.965 13.286 1.00 0.00 O ATOM 206 CB GLU A 14 1.564 15.247 12.313 1.00 0.00 C ATOM 207 CG GLU A 14 0.882 16.530 12.803 1.00 0.00 C ATOM 208 CD GLU A 14 -0.377 16.127 13.535 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.721 14.911 13.536 1.00 0.00 O ATOM 210 OE2 GLU A 14 -1.017 17.044 14.101 1.00 0.00 O ATOM 0 H GLU A 14 3.000 13.319 11.820 1.00 0.00 H new ATOM 0 HA GLU A 14 3.180 16.130 11.146 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.012 14.872 11.451 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.482 14.493 13.096 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.546 17.089 13.462 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.644 17.182 11.963 1.00 0.00 H new ATOM 217 N GLN A 15 4.137 14.855 14.067 1.00 0.00 N ATOM 218 CA GLN A 15 4.926 15.058 15.280 1.00 0.00 C ATOM 219 C GLN A 15 6.367 15.333 14.905 1.00 0.00 C ATOM 220 O GLN A 15 7.057 16.040 15.602 1.00 0.00 O ATOM 221 CB GLN A 15 4.880 13.879 16.313 1.00 0.00 C ATOM 222 CG GLN A 15 5.179 14.215 17.804 1.00 0.00 C ATOM 223 CD GLN A 15 4.008 14.940 18.502 1.00 0.00 C ATOM 224 OE1 GLN A 15 2.749 14.692 18.066 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 4.234 15.742 19.406 1.00 0.00 N flip ATOM 0 H GLN A 15 3.828 13.888 13.967 1.00 0.00 H new ATOM 0 HA GLN A 15 4.467 15.909 15.783 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.890 13.427 16.263 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.593 13.121 15.990 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.401 13.293 18.342 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.071 14.839 17.859 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.193 15.908 19.713 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.463 16.242 19.849 1.00 0.00 H new ATOM 234 N ALA A 16 6.824 14.909 13.699 1.00 0.00 N ATOM 235 CA ALA A 16 8.126 15.240 13.114 1.00 0.00 C ATOM 236 C ALA A 16 8.182 16.625 12.457 1.00 0.00 C ATOM 237 O ALA A 16 9.223 17.042 11.957 1.00 0.00 O ATOM 238 CB ALA A 16 8.608 14.160 12.109 1.00 0.00 C ATOM 0 H ALA A 16 6.267 14.306 13.094 1.00 0.00 H new ATOM 0 HA ALA A 16 8.807 15.264 13.965 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.577 14.449 11.701 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.701 13.202 12.621 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.886 14.070 11.298 1.00 0.00 H new ATOM 244 N ALA A 17 7.042 17.384 12.480 1.00 0.00 N ATOM 245 CA ALA A 17 7.010 18.836 12.316 1.00 0.00 C ATOM 246 C ALA A 17 7.098 19.507 13.674 1.00 0.00 C ATOM 247 O ALA A 17 7.814 20.488 13.862 1.00 0.00 O ATOM 248 CB ALA A 17 5.723 19.342 11.608 1.00 0.00 C ATOM 0 H ALA A 17 6.117 16.977 12.616 1.00 0.00 H new ATOM 0 HA ALA A 17 7.863 19.093 11.688 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.761 20.428 11.517 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.655 18.897 10.615 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.849 19.057 12.194 1.00 0.00 H new ATOM 254 N LYS A 18 6.326 18.969 14.651 1.00 0.00 N ATOM 255 CA LYS A 18 6.049 19.552 15.954 1.00 0.00 C ATOM 256 C LYS A 18 7.144 19.278 16.970 1.00 0.00 C ATOM 257 O LYS A 18 7.314 20.025 17.929 1.00 0.00 O ATOM 258 CB LYS A 18 4.687 19.054 16.511 1.00 0.00 C ATOM 259 CG LYS A 18 4.215 19.753 17.796 1.00 0.00 C ATOM 260 CD LYS A 18 2.792 19.359 18.192 1.00 0.00 C ATOM 261 CE LYS A 18 2.326 20.079 19.466 1.00 0.00 C ATOM 262 NZ LYS A 18 0.894 19.790 19.768 1.00 0.00 N ATOM 0 H LYS A 18 5.863 18.069 14.528 1.00 0.00 H new ATOM 0 HA LYS A 18 6.007 20.630 15.797 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.926 19.188 15.742 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.760 17.984 16.704 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.896 19.506 18.610 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.263 20.833 17.656 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.111 19.593 17.374 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.745 18.281 18.347 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.946 19.769 20.307 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.464 21.154 19.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.614 20.292 20.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.301 20.109 18.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.768 18.767 19.905 1.00 0.00 H new ATOM 276 N ASP A 19 7.989 18.230 16.764 1.00 0.00 N ATOM 277 CA ASP A 19 9.095 17.854 17.639 1.00 0.00 C ATOM 278 C ASP A 19 10.349 18.698 17.369 1.00 0.00 C ATOM 279 O ASP A 19 11.363 18.629 18.054 1.00 0.00 O ATOM 280 CB ASP A 19 9.322 16.300 17.607 1.00 0.00 C ATOM 281 CG ASP A 19 9.659 15.732 18.968 1.00 0.00 C ATOM 282 OD1 ASP A 19 8.946 16.129 19.941 1.00 0.00 O ATOM 283 OD2 ASP A 19 10.572 14.859 19.037 1.00 0.00 O ATOM 0 H ASP A 19 7.902 17.615 15.955 1.00 0.00 H new ATOM 0 HA ASP A 19 8.831 18.090 18.670 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.424 15.813 17.227 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.129 16.069 16.911 1.00 0.00 H new ATOM 288 N ALA A 20 10.229 19.620 16.373 1.00 0.00 N ATOM 289 CA ALA A 20 11.066 20.784 16.143 1.00 0.00 C ATOM 290 C ALA A 20 10.539 22.023 16.860 1.00 0.00 C ATOM 291 O ALA A 20 11.317 22.944 17.103 1.00 0.00 O ATOM 292 CB ALA A 20 11.237 21.084 14.625 1.00 0.00 C ATOM 0 H ALA A 20 9.489 19.545 15.675 1.00 0.00 H new ATOM 0 HA ALA A 20 12.043 20.539 16.560 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.870 21.962 14.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.701 20.228 14.135 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.260 21.272 14.179 1.00 0.00 H new ATOM 298 N GLU A 21 9.216 22.095 17.229 1.00 0.00 N ATOM 299 CA GLU A 21 8.585 23.234 17.923 1.00 0.00 C ATOM 300 C GLU A 21 8.666 23.037 19.435 1.00 0.00 C ATOM 301 O GLU A 21 8.654 23.990 20.219 1.00 0.00 O ATOM 302 CB GLU A 21 7.086 23.471 17.512 1.00 0.00 C ATOM 303 CG GLU A 21 6.810 23.733 16.001 1.00 0.00 C ATOM 304 CD GLU A 21 5.298 23.952 15.755 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.521 23.112 16.277 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.908 24.941 15.081 1.00 0.00 O ATOM 0 H GLU A 21 8.560 21.338 17.040 1.00 0.00 H new ATOM 0 HA GLU A 21 9.143 24.119 17.618 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.507 22.600 17.818 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.707 24.321 18.080 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.369 24.608 15.670 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.162 22.888 15.409 1.00 0.00 H new ATOM 313 N ASN A 22 8.780 21.738 19.843 1.00 0.00 N ATOM 314 CA ASN A 22 8.976 21.192 21.188 1.00 0.00 C ATOM 315 C ASN A 22 10.354 21.493 21.746 1.00 0.00 C ATOM 316 O ASN A 22 10.469 21.678 22.949 1.00 0.00 O ATOM 317 CB ASN A 22 8.810 19.628 21.315 1.00 0.00 C ATOM 318 CG ASN A 22 7.406 19.148 21.643 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.667 19.822 22.367 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.028 17.915 21.184 1.00 0.00 N ATOM 0 H ASN A 22 8.729 20.986 19.156 1.00 0.00 H new ATOM 0 HA ASN A 22 8.182 21.690 21.745 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.123 19.169 20.377 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.489 19.269 22.088 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.117 17.533 21.439 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.657 17.378 20.587 1.00 0.00 H new ATOM 327 N ALA A 23 11.436 21.596 20.928 1.00 0.00 N ATOM 328 CA ALA A 23 12.813 21.698 21.435 1.00 0.00 C ATOM 329 C ALA A 23 13.157 23.042 22.066 1.00 0.00 C ATOM 330 O ALA A 23 13.930 23.123 23.014 1.00 0.00 O ATOM 331 CB ALA A 23 13.877 21.370 20.356 1.00 0.00 C ATOM 0 H ALA A 23 11.370 21.610 19.910 1.00 0.00 H new ATOM 0 HA ALA A 23 12.843 20.944 22.221 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.874 21.462 20.788 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.729 20.351 19.997 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.777 22.066 19.523 1.00 0.00 H new ATOM 337 N SER A 24 12.532 24.148 21.586 1.00 0.00 N ATOM 338 CA SER A 24 12.586 25.475 22.197 1.00 0.00 C ATOM 339 C SER A 24 11.443 25.683 23.197 1.00 0.00 C ATOM 340 O SER A 24 11.349 26.735 23.822 1.00 0.00 O ATOM 341 CB SER A 24 12.684 26.619 21.130 1.00 0.00 C ATOM 342 OG SER A 24 13.218 27.840 21.642 1.00 0.00 O ATOM 0 H SER A 24 11.964 24.126 20.739 1.00 0.00 H new ATOM 0 HA SER A 24 13.511 25.529 22.771 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.307 26.279 20.303 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.691 26.810 20.723 1.00 0.00 H new ATOM 0 HG SER A 24 12.880 27.989 22.550 1.00 0.00 H new ATOM 348 N LYS A 25 10.552 24.667 23.418 1.00 0.00 N ATOM 349 CA LYS A 25 9.495 24.615 24.424 1.00 0.00 C ATOM 350 C LYS A 25 10.045 23.977 25.695 1.00 0.00 C ATOM 351 O LYS A 25 9.453 24.011 26.769 1.00 0.00 O ATOM 352 CB LYS A 25 8.266 23.872 23.824 1.00 0.00 C ATOM 353 CG LYS A 25 6.992 23.724 24.644 1.00 0.00 C ATOM 354 CD LYS A 25 6.895 22.394 25.404 1.00 0.00 C ATOM 355 CE LYS A 25 5.870 22.328 26.564 1.00 0.00 C ATOM 356 NZ LYS A 25 4.670 23.181 26.363 1.00 0.00 N ATOM 0 H LYS A 25 10.573 23.819 22.851 1.00 0.00 H new ATOM 0 HA LYS A 25 9.153 25.612 24.703 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.999 24.382 22.899 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.595 22.869 23.552 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.934 24.545 25.359 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.132 23.816 23.981 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.649 21.610 24.688 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.880 22.160 25.807 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.550 21.294 26.693 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.364 22.627 27.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.018 23.057 27.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.959 24.178 26.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.192 22.906 25.481 1.00 0.00 H new ATOM 370 N GLU A 26 11.286 23.428 25.598 1.00 0.00 N ATOM 371 CA GLU A 26 12.114 22.918 26.685 1.00 0.00 C ATOM 372 C GLU A 26 12.921 24.028 27.354 1.00 0.00 C ATOM 373 O GLU A 26 13.718 23.771 28.254 1.00 0.00 O ATOM 374 CB GLU A 26 13.067 21.808 26.150 1.00 0.00 C ATOM 375 CG GLU A 26 12.299 20.597 25.580 1.00 0.00 C ATOM 376 CD GLU A 26 13.225 19.645 24.815 1.00 0.00 C ATOM 377 OE1 GLU A 26 14.453 19.683 25.105 1.00 0.00 O ATOM 378 OE2 GLU A 26 12.734 18.877 23.947 1.00 0.00 O ATOM 0 H GLU A 26 11.749 23.332 24.694 1.00 0.00 H new ATOM 0 HA GLU A 26 11.450 22.496 27.439 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.708 22.226 25.374 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.720 21.474 26.956 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.815 20.057 26.394 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.509 20.947 24.916 1.00 0.00 H new