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 -2.797 0.742 0.145 1.00 0.00 N ATOM 210 CA LYS A 13 -1.965 0.579 1.325 1.00 0.00 C ATOM 211 C LYS A 13 -1.012 -0.600 1.112 1.00 0.00 C ATOM 212 O LYS A 13 0.194 -0.472 1.320 1.00 0.00 O ATOM 213 CB LYS A 13 -2.833 0.450 2.579 1.00 0.00 C ATOM 214 CG LYS A 13 -3.588 1.751 2.860 1.00 0.00 C ATOM 215 CD LYS A 13 -2.711 2.736 3.636 1.00 0.00 C ATOM 216 CE LYS A 13 -3.473 4.026 3.941 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.613 4.975 4.681 1.00 0.00 N ATOM 0 HA LYS A 13 -1.348 1.464 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.544 -0.367 2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.207 0.197 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.904 2.203 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.492 1.536 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.379 2.277 4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.817 2.966 3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.812 4.483 3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.363 3.799 4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.147 5.845 4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.310 4.543 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.777 5.205 4.107 1.00 0.00 H new ATOM 231 N ALA A 14 -1.589 -1.720 0.703 1.00 0.00 N ATOM 232 CA ALA A 14 -0.817 -2.938 0.527 1.00 0.00 C ATOM 233 C ALA A 14 0.199 -2.734 -0.598 1.00 0.00 C ATOM 234 O ALA A 14 1.308 -3.265 -0.542 1.00 0.00 O ATOM 235 CB ALA A 14 -1.765 -4.107 0.252 1.00 0.00 C ATOM 0 H ALA A 14 -2.582 -1.810 0.488 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.261 -3.175 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.186 -5.021 0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.447 -4.228 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.338 -3.906 -0.653 1.00 0.00 H new ATOM 241 N ILE A 15 -0.214 -1.965 -1.595 1.00 0.00 N ATOM 242 CA ILE A 15 0.624 -1.733 -2.759 1.00 0.00 C ATOM 243 C ILE A 15 1.769 -0.794 -2.378 1.00 0.00 C ATOM 244 O ILE A 15 2.917 -1.023 -2.757 1.00 0.00 O ATOM 245 CB ILE A 15 -0.218 -1.233 -3.934 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.150 -2.331 -4.448 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.670 -0.668 -5.045 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.319 -1.735 -5.236 1.00 0.00 C ATOM 0 H ILE A 15 -1.119 -1.494 -1.620 1.00 0.00 H new ATOM 0 HA ILE A 15 1.076 -2.666 -3.096 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.847 -0.417 -3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.592 -3.019 -5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.532 -2.912 -3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.046 -0.320 -5.868 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.255 0.165 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.343 -1.447 -5.404 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.966 -2.538 -5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.889 -1.067 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.935 -1.176 -6.089 1.00 0.00 H new ATOM 260 N SER A 16 1.418 0.245 -1.634 1.00 0.00 N ATOM 261 CA SER A 16 2.410 1.194 -1.157 1.00 0.00 C ATOM 262 C SER A 16 3.445 0.477 -0.289 1.00 0.00 C ATOM 263 O SER A 16 4.644 0.722 -0.417 1.00 0.00 O ATOM 264 CB SER A 16 1.752 2.330 -0.372 1.00 0.00 C ATOM 265 OG SER A 16 1.034 3.221 -1.221 1.00 0.00 O ATOM 0 H SER A 16 0.460 0.450 -1.350 1.00 0.00 H new ATOM 0 HA SER A 16 2.911 1.630 -2.022 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.073 1.911 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.516 2.885 0.172 1.00 0.00 H new ATOM 0 HG SER A 16 0.628 3.931 -0.681 1.00 0.00 H new ATOM 271 N TYR A 17 2.944 -0.394 0.575 1.00 0.00 N ATOM 272 CA TYR A 17 3.808 -1.124 1.486 1.00 0.00 C ATOM 273 C TYR A 17 4.702 -2.106 0.726 1.00 0.00 C ATOM 274 O TYR A 17 5.850 -2.329 1.107 1.00 0.00 O ATOM 275 CB TYR A 17 2.878 -1.913 2.409 1.00 0.00 C ATOM 276 CG TYR A 17 3.607 -2.748 3.463 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.973 -2.176 4.666 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.898 -4.073 3.213 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.660 -2.963 5.657 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.585 -4.859 4.204 1.00 0.00 C ATOM 281 CZ TYR A 17 4.932 -4.266 5.378 1.00 0.00 C ATOM 282 OH TYR A 17 5.581 -5.009 6.313 1.00 0.00 O ATOM 0 H TYR A 17 1.951 -0.610 0.663 1.00 0.00 H new ATOM 0 HA TYR A 17 4.456 -0.438 2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.207 -1.217 2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.257 -2.573 1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.744 -1.139 4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.610 -4.521 2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.953 -2.528 6.601 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.820 -5.897 4.019 1.00 0.00 H new ATOM 0 HH TYR A 17 5.706 -5.921 5.977 1.00 0.00 H new ATOM 292 N ALA A 18 4.142 -2.667 -0.336 1.00 0.00 N ATOM 293 CA ALA A 18 4.872 -3.621 -1.152 1.00 0.00 C ATOM 294 C ALA A 18 6.037 -2.910 -1.843 1.00 0.00 C ATOM 295 O ALA A 18 7.134 -3.459 -1.942 1.00 0.00 O ATOM 296 CB ALA A 18 3.916 -4.278 -2.150 1.00 0.00 C ATOM 0 H ALA A 18 3.190 -2.478 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 18 5.291 -4.413 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.465 -4.994 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.124 -4.795 -1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.478 -3.513 -2.791 1.00 0.00 H new ATOM 302 N VAL A 19 5.761 -1.697 -2.300 1.00 0.00 N ATOM 303 CA VAL A 19 6.770 -0.910 -2.989 1.00 0.00 C ATOM 304 C VAL A 19 7.831 -0.458 -1.984 1.00 0.00 C ATOM 305 O VAL A 19 9.027 -0.548 -2.258 1.00 0.00 O ATOM 306 CB VAL A 19 6.110 0.256 -3.726 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.152 1.283 -4.174 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.284 -0.242 -4.915 1.00 0.00 C ATOM 0 H VAL A 19 4.854 -1.240 -2.207 1.00 0.00 H new ATOM 0 HA VAL A 19 7.274 -1.512 -3.745 1.00 0.00 H new ATOM 0 HB VAL A 19 5.431 0.749 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.656 2.101 -4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.676 1.673 -3.302 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.867 0.807 -4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.826 0.608 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.933 -0.773 -5.612 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.505 -0.916 -4.560 1.00 0.00 H new ATOM 318 N LYS A 20 7.355 0.017 -0.843 1.00 0.00 N ATOM 319 CA LYS A 20 8.241 0.600 0.151 1.00 0.00 C ATOM 320 C LYS A 20 9.125 -0.497 0.748 1.00 0.00 C ATOM 321 O LYS A 20 10.278 -0.249 1.096 1.00 0.00 O ATOM 322 CB LYS A 20 7.435 1.376 1.196 1.00 0.00 C ATOM 323 CG LYS A 20 6.890 2.680 0.609 1.00 0.00 C ATOM 324 CD LYS A 20 7.922 3.804 0.717 1.00 0.00 C ATOM 325 CE LYS A 20 7.382 5.103 0.116 1.00 0.00 C ATOM 326 NZ LYS A 20 8.389 6.183 0.227 1.00 0.00 N ATOM 0 H LYS A 20 6.368 0.010 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 20 8.906 1.328 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.609 0.761 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.066 1.596 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.621 2.528 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.979 2.966 1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.183 3.964 1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.837 3.513 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.122 4.946 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.467 5.396 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.007 7.058 -0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.617 6.343 1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.252 5.907 -0.284 1.00 0.00 H new ATOM 340 N LYS A 21 8.550 -1.687 0.847 1.00 0.00 N ATOM 341 CA LYS A 21 9.299 -2.844 1.307 1.00 0.00 C ATOM 342 C LYS A 21 10.461 -3.109 0.346 1.00 0.00 C ATOM 343 O LYS A 21 11.553 -3.478 0.773 1.00 0.00 O ATOM 344 CB LYS A 21 8.370 -4.044 1.493 1.00 0.00 C ATOM 345 CG LYS A 21 9.152 -5.277 1.954 1.00 0.00 C ATOM 346 CD LYS A 21 8.209 -6.444 2.254 1.00 0.00 C ATOM 347 CE LYS A 21 8.994 -7.697 2.646 1.00 0.00 C ATOM 348 NZ LYS A 21 8.073 -8.825 2.908 1.00 0.00 N ATOM 0 H LYS A 21 7.574 -1.875 0.616 1.00 0.00 H new ATOM 0 HA LYS A 21 9.733 -2.651 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.600 -3.802 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.860 -4.262 0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.864 -5.570 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.730 -5.033 2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.530 -6.169 3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.595 -6.654 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.687 -7.964 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.593 -7.495 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.622 -9.667 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.429 -8.574 3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.520 -9.028 2.051 1.00 0.00 H new ATOM 362 N ALA A 22 10.184 -2.909 -0.935 1.00 0.00 N ATOM 363 CA ALA A 22 11.135 -3.274 -1.971 1.00 0.00 C ATOM 364 C ALA A 22 11.983 -2.052 -2.333 1.00 0.00 C ATOM 365 O ALA A 22 12.795 -2.108 -3.254 1.00 0.00 O ATOM 366 CB ALA A 22 10.384 -3.841 -3.178 1.00 0.00 C ATOM 0 H ALA A 22 9.315 -2.499 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 22 11.811 -4.051 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.098 -4.115 -3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.822 -4.724 -2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.697 -3.089 -3.565 1.00 0.00 H new