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 -3.508 2.450 0.191 1.00 0.00 N ATOM 210 CA LYS A 13 -2.215 2.704 0.803 1.00 0.00 C ATOM 211 C LYS A 13 -1.508 1.372 1.065 1.00 0.00 C ATOM 212 O LYS A 13 -0.281 1.315 1.109 1.00 0.00 O ATOM 213 CB LYS A 13 -2.376 3.571 2.054 1.00 0.00 C ATOM 214 CG LYS A 13 -2.725 5.012 1.681 1.00 0.00 C ATOM 215 CD LYS A 13 -1.464 5.818 1.362 1.00 0.00 C ATOM 216 CE LYS A 13 -1.807 7.277 1.057 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.581 8.044 0.746 1.00 0.00 N ATOM 0 HA LYS A 13 -1.579 3.275 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.158 3.157 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.453 3.555 2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.391 5.017 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.264 5.484 2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.776 5.772 2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.952 5.375 0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.497 7.326 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.315 7.723 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.832 9.032 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.064 8.012 1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.112 7.627 -0.083 1.00 0.00 H new ATOM 231 N ALA A 14 -2.315 0.334 1.231 1.00 0.00 N ATOM 232 CA ALA A 14 -1.785 -0.983 1.538 1.00 0.00 C ATOM 233 C ALA A 14 -0.904 -1.456 0.379 1.00 0.00 C ATOM 234 O ALA A 14 0.176 -2.002 0.599 1.00 0.00 O ATOM 235 CB ALA A 14 -2.940 -1.945 1.822 1.00 0.00 C ATOM 0 H ALA A 14 -3.331 0.379 1.159 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.163 -0.947 2.432 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.542 -2.933 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.518 -1.579 2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.584 -2.009 0.945 1.00 0.00 H new ATOM 241 N ILE A 15 -1.398 -1.228 -0.828 1.00 0.00 N ATOM 242 CA ILE A 15 -0.700 -1.679 -2.020 1.00 0.00 C ATOM 243 C ILE A 15 0.480 -0.745 -2.299 1.00 0.00 C ATOM 244 O ILE A 15 1.548 -1.195 -2.712 1.00 0.00 O ATOM 245 CB ILE A 15 -1.672 -1.810 -3.194 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.779 -2.819 -2.880 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.929 -2.158 -4.485 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.766 -2.929 -4.044 1.00 0.00 C ATOM 0 H ILE A 15 -2.274 -0.737 -1.007 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.288 -2.676 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.152 -0.844 -3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.339 -3.796 -2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.308 -2.515 -1.977 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.643 -2.245 -5.304 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.209 -1.372 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.404 -3.105 -4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.543 -3.652 -3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.222 -1.956 -4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.238 -3.257 -4.939 1.00 0.00 H new ATOM 260 N SER A 16 0.246 0.537 -2.063 1.00 0.00 N ATOM 261 CA SER A 16 1.275 1.539 -2.286 1.00 0.00 C ATOM 262 C SER A 16 2.491 1.243 -1.406 1.00 0.00 C ATOM 263 O SER A 16 3.630 1.387 -1.848 1.00 0.00 O ATOM 264 CB SER A 16 0.744 2.946 -2.003 1.00 0.00 C ATOM 265 OG SER A 16 -0.314 3.305 -2.887 1.00 0.00 O ATOM 0 H SER A 16 -0.641 0.905 -1.720 1.00 0.00 H new ATOM 0 HA SER A 16 1.573 1.497 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.390 3.000 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.557 3.666 -2.099 1.00 0.00 H new ATOM 0 HG SER A 16 -0.627 4.209 -2.673 1.00 0.00 H new ATOM 271 N TYR A 17 2.208 0.837 -0.177 1.00 0.00 N ATOM 272 CA TYR A 17 3.264 0.539 0.774 1.00 0.00 C ATOM 273 C TYR A 17 3.978 -0.765 0.411 1.00 0.00 C ATOM 274 O TYR A 17 5.180 -0.903 0.636 1.00 0.00 O ATOM 275 CB TYR A 17 2.576 0.367 2.130 1.00 0.00 C ATOM 276 CG TYR A 17 3.534 0.053 3.280 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.159 1.080 3.959 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.774 -1.258 3.639 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.062 0.783 5.041 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.676 -1.554 4.722 1.00 0.00 C ATOM 281 CZ TYR A 17 5.275 -0.519 5.370 1.00 0.00 C ATOM 282 OH TYR A 17 6.127 -0.799 6.392 1.00 0.00 O ATOM 0 H TYR A 17 1.262 0.708 0.182 1.00 0.00 H new ATOM 0 HA TYR A 17 4.009 1.335 0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.029 1.279 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.841 -0.435 2.054 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.971 2.106 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.286 -2.062 3.108 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.559 1.577 5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.872 -2.575 5.013 1.00 0.00 H new ATOM 0 HH TYR A 17 6.181 -1.770 6.516 1.00 0.00 H new ATOM 292 N ALA A 18 3.208 -1.689 -0.144 1.00 0.00 N ATOM 293 CA ALA A 18 3.754 -2.971 -0.555 1.00 0.00 C ATOM 294 C ALA A 18 4.740 -2.755 -1.705 1.00 0.00 C ATOM 295 O ALA A 18 5.816 -3.351 -1.726 1.00 0.00 O ATOM 296 CB ALA A 18 2.612 -3.915 -0.937 1.00 0.00 C ATOM 0 H ALA A 18 2.210 -1.575 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 18 4.300 -3.436 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.022 -4.877 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.956 -4.059 -0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.043 -3.483 -1.760 1.00 0.00 H new ATOM 302 N VAL A 19 4.337 -1.901 -2.635 1.00 0.00 N ATOM 303 CA VAL A 19 5.156 -1.626 -3.803 1.00 0.00 C ATOM 304 C VAL A 19 6.380 -0.809 -3.382 1.00 0.00 C ATOM 305 O VAL A 19 7.491 -1.067 -3.842 1.00 0.00 O ATOM 306 CB VAL A 19 4.317 -0.933 -4.880 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.207 -0.363 -5.986 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.269 -1.887 -5.455 1.00 0.00 C ATOM 0 H VAL A 19 3.454 -1.391 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 19 5.520 -2.555 -4.241 1.00 0.00 H new ATOM 0 HB VAL A 19 3.791 -0.101 -4.412 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.586 0.124 -6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.897 0.365 -5.559 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.773 -1.171 -6.450 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.686 -1.370 -6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.767 -2.749 -5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.606 -2.223 -4.658 1.00 0.00 H new ATOM 318 N LYS A 20 6.134 0.160 -2.513 1.00 0.00 N ATOM 319 CA LYS A 20 7.202 1.011 -2.019 1.00 0.00 C ATOM 320 C LYS A 20 8.247 0.149 -1.307 1.00 0.00 C ATOM 321 O LYS A 20 9.447 0.326 -1.513 1.00 0.00 O ATOM 322 CB LYS A 20 6.635 2.133 -1.146 1.00 0.00 C ATOM 323 CG LYS A 20 7.755 3.006 -0.577 1.00 0.00 C ATOM 324 CD LYS A 20 8.470 3.775 -1.691 1.00 0.00 C ATOM 325 CE LYS A 20 9.329 4.902 -1.114 1.00 0.00 C ATOM 326 NZ LYS A 20 10.037 5.620 -2.197 1.00 0.00 N ATOM 0 H LYS A 20 5.210 0.375 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 20 7.706 1.507 -2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.954 2.747 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.053 1.705 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.342 3.708 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.472 2.382 -0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.097 3.092 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.735 4.190 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.701 5.598 -0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.052 4.492 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.615 6.382 -1.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.651 4.956 -2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.342 6.028 -2.855 1.00 0.00 H new ATOM 340 N LYS A 21 7.754 -0.764 -0.485 1.00 0.00 N ATOM 341 CA LYS A 21 8.630 -1.659 0.253 1.00 0.00 C ATOM 342 C LYS A 21 9.431 -2.509 -0.734 1.00 0.00 C ATOM 343 O LYS A 21 10.630 -2.718 -0.549 1.00 0.00 O ATOM 344 CB LYS A 21 7.828 -2.482 1.264 1.00 0.00 C ATOM 345 CG LYS A 21 8.746 -3.393 2.080 1.00 0.00 C ATOM 346 CD LYS A 21 7.961 -4.133 3.165 1.00 0.00 C ATOM 347 CE LYS A 21 8.869 -5.083 3.948 1.00 0.00 C ATOM 348 NZ LYS A 21 8.097 -5.798 4.988 1.00 0.00 N ATOM 0 H LYS A 21 6.758 -0.904 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 21 9.349 -1.089 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.285 -1.814 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.085 -3.083 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.229 -4.114 1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.538 -2.801 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.508 -3.413 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.146 -4.696 2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.326 -5.802 3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.680 -4.521 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.728 -6.439 5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.681 -5.109 5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.338 -6.350 4.539 1.00 0.00 H new ATOM 362 N ALA A 22 8.738 -2.976 -1.762 1.00 0.00 N ATOM 363 CA ALA A 22 9.313 -3.954 -2.670 1.00 0.00 C ATOM 364 C ALA A 22 10.096 -3.226 -3.765 1.00 0.00 C ATOM 365 O ALA A 22 10.595 -3.855 -4.698 1.00 0.00 O ATOM 366 CB ALA A 22 8.202 -4.839 -3.238 1.00 0.00 C ATOM 0 H ALA A 22 7.783 -2.695 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 22 10.010 -4.605 -2.142 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.634 -5.573 -3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.695 -5.355 -2.423 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.485 -4.221 -3.778 1.00 0.00 H new