USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.367 2.530 0.397 1.00 0.00 N ATOM 210 CA LYS A 13 -2.142 2.753 1.144 1.00 0.00 C ATOM 211 C LYS A 13 -1.413 1.420 1.329 1.00 0.00 C ATOM 212 O LYS A 13 -0.186 1.385 1.408 1.00 0.00 O ATOM 213 CB LYS A 13 -2.440 3.478 2.458 1.00 0.00 C ATOM 214 CG LYS A 13 -2.749 4.956 2.210 1.00 0.00 C ATOM 215 CD LYS A 13 -1.462 5.777 2.115 1.00 0.00 C ATOM 216 CE LYS A 13 -1.773 7.264 1.935 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.520 8.047 1.838 1.00 0.00 N ATOM 0 HA LYS A 13 -1.472 3.410 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.286 3.004 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.585 3.389 3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.321 5.062 1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.372 5.341 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.867 5.633 3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.862 5.423 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.371 7.410 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.368 7.622 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.749 9.054 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.036 7.921 2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.034 7.716 1.022 1.00 0.00 H new ATOM 231 N ALA A 14 -2.200 0.355 1.393 1.00 0.00 N ATOM 232 CA ALA A 14 -1.643 -0.982 1.496 1.00 0.00 C ATOM 233 C ALA A 14 -0.854 -1.303 0.224 1.00 0.00 C ATOM 234 O ALA A 14 0.226 -1.886 0.290 1.00 0.00 O ATOM 235 CB ALA A 14 -2.768 -1.985 1.754 1.00 0.00 C ATOM 0 H ALA A 14 -3.219 0.392 1.375 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.951 -1.045 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.350 -2.989 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.276 -1.731 2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.481 -1.952 0.930 1.00 0.00 H new ATOM 241 N ILE A 15 -1.427 -0.907 -0.903 1.00 0.00 N ATOM 242 CA ILE A 15 -0.797 -1.154 -2.189 1.00 0.00 C ATOM 243 C ILE A 15 0.446 -0.272 -2.321 1.00 0.00 C ATOM 244 O ILE A 15 1.489 -0.728 -2.788 1.00 0.00 O ATOM 245 CB ILE A 15 -1.806 -0.969 -3.324 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.881 -2.057 -3.284 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.100 -0.910 -4.680 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.168 -1.580 -3.960 1.00 0.00 C ATOM 0 H ILE A 15 -2.320 -0.417 -0.952 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.462 -2.189 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.310 -0.013 -3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.515 -2.954 -3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.089 -2.330 -2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.840 -0.778 -5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.403 -0.072 -4.691 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.553 -1.838 -4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.916 -2.372 -3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.545 -0.697 -3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.961 -1.331 -5.001 1.00 0.00 H new ATOM 260 N SER A 16 0.295 0.976 -1.901 1.00 0.00 N ATOM 261 CA SER A 16 1.383 1.933 -1.990 1.00 0.00 C ATOM 262 C SER A 16 2.575 1.449 -1.162 1.00 0.00 C ATOM 263 O SER A 16 3.723 1.583 -1.583 1.00 0.00 O ATOM 264 CB SER A 16 0.938 3.319 -1.518 1.00 0.00 C ATOM 265 OG SER A 16 -0.052 3.882 -2.375 1.00 0.00 O ATOM 0 H SER A 16 -0.566 1.346 -1.498 1.00 0.00 H new ATOM 0 HA SER A 16 1.683 2.013 -3.035 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.542 3.247 -0.505 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.802 3.983 -1.477 1.00 0.00 H new ATOM 0 HG SER A 16 -0.311 4.765 -2.039 1.00 0.00 H new ATOM 271 N TYR A 17 2.262 0.896 0.000 1.00 0.00 N ATOM 272 CA TYR A 17 3.294 0.407 0.898 1.00 0.00 C ATOM 273 C TYR A 17 3.938 -0.869 0.351 1.00 0.00 C ATOM 274 O TYR A 17 5.130 -1.100 0.546 1.00 0.00 O ATOM 275 CB TYR A 17 2.588 0.082 2.216 1.00 0.00 C ATOM 276 CG TYR A 17 3.520 -0.448 3.307 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.198 0.433 4.125 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.681 -1.808 3.475 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.076 -0.066 5.152 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.558 -2.308 4.503 1.00 0.00 C ATOM 281 CZ TYR A 17 5.211 -1.413 5.291 1.00 0.00 C ATOM 282 OH TYR A 17 6.040 -1.884 6.261 1.00 0.00 O ATOM 0 H TYR A 17 1.308 0.776 0.341 1.00 0.00 H new ATOM 0 HA TYR A 17 4.081 1.151 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.092 0.981 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.810 -0.657 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.070 1.497 3.995 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.150 -2.498 2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.615 0.613 5.797 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.694 -3.370 4.644 1.00 0.00 H new ATOM 0 HH TYR A 17 6.038 -2.864 6.246 1.00 0.00 H new ATOM 292 N ALA A 18 3.119 -1.664 -0.323 1.00 0.00 N ATOM 293 CA ALA A 18 3.597 -2.903 -0.913 1.00 0.00 C ATOM 294 C ALA A 18 4.593 -2.580 -2.029 1.00 0.00 C ATOM 295 O ALA A 18 5.639 -3.217 -2.135 1.00 0.00 O ATOM 296 CB ALA A 18 2.405 -3.722 -1.414 1.00 0.00 C ATOM 0 H ALA A 18 2.128 -1.474 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 18 4.119 -3.507 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.763 -4.652 -1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.743 -3.949 -0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.860 -3.149 -2.164 1.00 0.00 H new ATOM 302 N VAL A 19 4.232 -1.590 -2.832 1.00 0.00 N ATOM 303 CA VAL A 19 5.062 -1.199 -3.958 1.00 0.00 C ATOM 304 C VAL A 19 6.335 -0.527 -3.439 1.00 0.00 C ATOM 305 O VAL A 19 7.428 -0.789 -3.938 1.00 0.00 O ATOM 306 CB VAL A 19 4.265 -0.309 -4.914 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.185 0.366 -5.933 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.162 -1.106 -5.614 1.00 0.00 C ATOM 0 H VAL A 19 3.375 -1.047 -2.725 1.00 0.00 H new ATOM 0 HA VAL A 19 5.366 -2.076 -4.529 1.00 0.00 H new ATOM 0 HB VAL A 19 3.790 0.474 -4.323 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.592 0.992 -6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.916 0.983 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.703 -0.396 -6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.611 -0.450 -6.288 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.608 -1.920 -6.185 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.481 -1.516 -4.869 1.00 0.00 H new ATOM 318 N LYS A 20 6.151 0.325 -2.440 1.00 0.00 N ATOM 319 CA LYS A 20 7.273 1.021 -1.834 1.00 0.00 C ATOM 320 C LYS A 20 8.263 -0.004 -1.278 1.00 0.00 C ATOM 321 O LYS A 20 9.466 0.100 -1.513 1.00 0.00 O ATOM 322 CB LYS A 20 6.780 2.026 -0.791 1.00 0.00 C ATOM 323 CG LYS A 20 7.955 2.706 -0.086 1.00 0.00 C ATOM 324 CD LYS A 20 8.745 3.584 -1.059 1.00 0.00 C ATOM 325 CE LYS A 20 9.690 4.522 -0.306 1.00 0.00 C ATOM 326 NZ LYS A 20 10.461 5.353 -1.258 1.00 0.00 N ATOM 0 H LYS A 20 5.242 0.549 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 20 7.806 1.608 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.156 2.778 -1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.156 1.517 -0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.586 3.314 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.613 1.950 0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.318 2.954 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.056 4.168 -1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.118 5.163 0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.372 3.940 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.098 5.984 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.022 4.737 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.806 5.922 -1.831 1.00 0.00 H new ATOM 340 N LYS A 21 7.721 -0.971 -0.554 1.00 0.00 N ATOM 341 CA LYS A 21 8.544 -2.006 0.050 1.00 0.00 C ATOM 342 C LYS A 21 9.297 -2.758 -1.048 1.00 0.00 C ATOM 343 O LYS A 21 10.474 -3.079 -0.889 1.00 0.00 O ATOM 344 CB LYS A 21 7.695 -2.912 0.945 1.00 0.00 C ATOM 345 CG LYS A 21 8.561 -3.968 1.635 1.00 0.00 C ATOM 346 CD LYS A 21 7.728 -4.814 2.600 1.00 0.00 C ATOM 347 CE LYS A 21 8.584 -5.901 3.254 1.00 0.00 C ATOM 348 NZ LYS A 21 7.771 -6.704 4.195 1.00 0.00 N ATOM 0 H LYS A 21 6.721 -1.060 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 21 9.294 -1.562 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.182 -2.310 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.925 -3.401 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.022 -4.612 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.371 -3.481 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.295 -4.175 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.898 -5.273 2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.009 -6.549 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.420 -5.444 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.367 -7.437 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.386 -6.085 4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.988 -7.155 3.680 1.00 0.00 H new ATOM 362 N ALA A 22 8.589 -3.017 -2.137 1.00 0.00 N ATOM 363 CA ALA A 22 9.104 -3.897 -3.173 1.00 0.00 C ATOM 364 C ALA A 22 9.943 -3.081 -4.158 1.00 0.00 C ATOM 365 O ALA A 22 10.405 -3.608 -5.169 1.00 0.00 O ATOM 366 CB ALA A 22 7.939 -4.617 -3.856 1.00 0.00 C ATOM 0 H ALA A 22 7.663 -2.633 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 22 9.752 -4.660 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.325 -5.277 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.392 -5.205 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.269 -3.882 -4.303 1.00 0.00 H new