USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 : X 15 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.187) USER MOD Single : X 20 LYS NZ :NH3+ -166:sc= -0.0239 (180deg=-0.231) USER MOD Single : X 22 LYS NZ :NH3+ -113:sc= 0.211 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 3.091 1.430 -0.126 1.00 0.00 N ATOM 231 CA TRP X 14 4.312 0.864 0.472 1.00 0.00 C ATOM 232 C TRP X 14 5.250 0.259 -0.576 1.00 0.00 C ATOM 233 O TRP X 14 6.450 0.125 -0.333 1.00 0.00 O ATOM 234 CB TRP X 14 3.978 -0.165 1.553 1.00 0.00 C ATOM 235 CG TRP X 14 3.270 0.433 2.732 1.00 0.00 C ATOM 236 CD1 TRP X 14 3.801 1.284 3.658 1.00 0.00 C ATOM 237 CD2 TRP X 14 1.903 0.231 3.111 1.00 0.00 C ATOM 238 NE1 TRP X 14 2.847 1.622 4.588 1.00 0.00 N ATOM 239 CE2 TRP X 14 1.677 0.988 4.273 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.849 -0.519 2.579 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.438 1.025 4.911 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.379 -0.483 3.216 1.00 0.00 C ATOM 243 CH2 TRP X 14 -0.572 0.280 4.371 1.00 0.00 C ATOM 0 HA TRP X 14 4.841 1.695 0.939 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.355 -0.948 1.121 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.899 -0.640 1.892 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.821 1.639 3.660 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.989 2.244 5.384 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.991 -1.114 1.689 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.282 1.620 5.799 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -1.202 -1.054 2.814 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -1.541 0.281 4.847 1.00 0.00 H new ATOM 254 N LYS X 15 4.708 -0.108 -1.730 1.00 0.00 N ATOM 255 CA LYS X 15 5.521 -0.571 -2.845 1.00 0.00 C ATOM 256 C LYS X 15 6.507 0.514 -3.254 1.00 0.00 C ATOM 257 O LYS X 15 6.176 1.702 -3.206 1.00 0.00 O ATOM 258 CB LYS X 15 4.628 -0.959 -4.022 1.00 0.00 C ATOM 259 CG LYS X 15 3.807 -2.211 -3.764 1.00 0.00 C ATOM 260 CD LYS X 15 2.841 -2.502 -4.902 1.00 0.00 C ATOM 261 CE LYS X 15 2.142 -3.842 -4.712 1.00 0.00 C ATOM 262 NZ LYS X 15 1.474 -3.938 -3.388 1.00 0.00 N ATOM 0 H LYS X 15 3.706 -0.094 -1.918 1.00 0.00 H new ATOM 0 HA LYS X 15 6.083 -1.452 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS X 15 3.955 -0.131 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS X 15 5.249 -1.115 -4.904 1.00 0.00 H new ATOM 0 HG2 LYS X 15 4.475 -3.062 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.249 -2.094 -2.835 1.00 0.00 H new ATOM 0 HD2 LYS X 15 2.097 -1.708 -4.961 1.00 0.00 H new ATOM 0 HD3 LYS X 15 3.382 -2.504 -5.848 1.00 0.00 H new ATOM 0 HE2 LYS X 15 1.404 -3.981 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS X 15 2.869 -4.648 -4.810 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 0.860 -4.777 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.193 -4.019 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.901 -3.086 -3.226 1.00 0.00 H new ATOM 276 N ALA X 16 7.717 0.091 -3.629 1.00 0.00 N ATOM 277 CA ALA X 16 8.834 0.998 -3.928 1.00 0.00 C ATOM 278 C ALA X 16 9.371 1.648 -2.656 1.00 0.00 C ATOM 279 O ALA X 16 10.573 1.627 -2.402 1.00 0.00 O ATOM 280 CB ALA X 16 8.441 2.060 -4.947 1.00 0.00 C ATOM 0 H ALA X 16 7.953 -0.896 -3.735 1.00 0.00 H new ATOM 0 HA ALA X 16 9.629 0.395 -4.367 1.00 0.00 H new ATOM 0 HB1 ALA X 16 9.293 2.711 -5.141 1.00 0.00 H new ATOM 0 HB2 ALA X 16 8.134 1.578 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA X 16 7.614 2.652 -4.555 1.00 0.00 H new ATOM 286 N LEU X 17 8.468 2.208 -1.856 1.00 0.00 N ATOM 287 CA LEU X 17 8.826 2.871 -0.609 1.00 0.00 C ATOM 288 C LEU X 17 9.563 1.918 0.327 1.00 0.00 C ATOM 289 O LEU X 17 10.743 2.112 0.616 1.00 0.00 O ATOM 290 CB LEU X 17 7.567 3.412 0.079 1.00 0.00 C ATOM 291 CG LEU X 17 7.799 4.101 1.425 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.642 5.352 1.252 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.470 4.438 2.079 1.00 0.00 C ATOM 0 H LEU X 17 7.468 2.214 -2.055 1.00 0.00 H new ATOM 0 HA LEU X 17 9.492 3.701 -0.845 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.082 4.120 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU X 17 6.872 2.586 0.228 1.00 0.00 H new ATOM 0 HG LEU X 17 8.342 3.415 2.074 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.794 5.825 2.222 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.608 5.084 0.824 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.130 6.046 0.586 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.649 4.928 3.036 1.00 0.00 H new ATOM 0 HD22 LEU X 17 5.904 5.106 1.430 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.902 3.522 2.241 1.00 0.00 H new ATOM 305 N ALA X 18 8.878 0.866 0.763 1.00 0.00 N ATOM 306 CA ALA X 18 9.446 -0.086 1.716 1.00 0.00 C ATOM 307 C ALA X 18 10.633 -0.827 1.111 1.00 0.00 C ATOM 308 O ALA X 18 11.472 -1.370 1.828 1.00 0.00 O ATOM 309 CB ALA X 18 8.382 -1.073 2.180 1.00 0.00 C ATOM 0 H ALA X 18 7.925 0.649 0.471 1.00 0.00 H new ATOM 0 HA ALA X 18 9.804 0.474 2.580 1.00 0.00 H new ATOM 0 HB1 ALA X 18 8.821 -1.775 2.889 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.569 -0.531 2.662 1.00 0.00 H new ATOM 0 HB3 ALA X 18 7.994 -1.620 1.321 1.00 0.00 H new ATOM 315 N LEU X 19 10.697 -0.840 -0.214 1.00 0.00 N ATOM 316 CA LEU X 19 11.810 -1.459 -0.912 1.00 0.00 C ATOM 317 C LEU X 19 13.054 -0.588 -0.798 1.00 0.00 C ATOM 318 O LEU X 19 14.108 -1.052 -0.374 1.00 0.00 O ATOM 319 CB LEU X 19 11.470 -1.710 -2.389 1.00 0.00 C ATOM 320 CG LEU X 19 10.550 -2.904 -2.669 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.110 -4.170 -2.034 1.00 0.00 C ATOM 322 CD2 LEU X 19 9.129 -2.639 -2.187 1.00 0.00 C ATOM 0 H LEU X 19 9.991 -0.429 -0.824 1.00 0.00 H new ATOM 0 HA LEU X 19 12.007 -2.423 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.001 -0.812 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.401 -1.857 -2.937 1.00 0.00 H new ATOM 0 HG LEU X 19 10.508 -3.047 -3.749 1.00 0.00 H new ATOM 0 HD11 LEU X 19 10.444 -5.007 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.096 -4.379 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.191 -4.031 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.504 -3.506 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU X 19 9.138 -2.455 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU X 19 8.727 -1.766 -2.701 1.00 0.00 H new ATOM 334 N LYS X 20 12.922 0.686 -1.144 1.00 0.00 N ATOM 335 CA LYS X 20 14.045 1.613 -1.081 1.00 0.00 C ATOM 336 C LYS X 20 14.410 1.953 0.358 1.00 0.00 C ATOM 337 O LYS X 20 15.530 2.378 0.634 1.00 0.00 O ATOM 338 CB LYS X 20 13.748 2.884 -1.873 1.00 0.00 C ATOM 339 CG LYS X 20 13.865 2.686 -3.372 1.00 0.00 C ATOM 340 CD LYS X 20 15.267 2.238 -3.759 1.00 0.00 C ATOM 341 CE LYS X 20 15.385 1.992 -5.253 1.00 0.00 C ATOM 342 NZ LYS X 20 14.484 0.903 -5.708 1.00 0.00 N ATOM 0 H LYS X 20 12.049 1.101 -1.471 1.00 0.00 H new ATOM 0 HA LYS X 20 14.903 1.116 -1.534 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.742 3.228 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.436 3.670 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.139 1.943 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS X 20 13.623 3.617 -3.885 1.00 0.00 H new ATOM 0 HD2 LYS X 20 15.988 2.997 -3.457 1.00 0.00 H new ATOM 0 HD3 LYS X 20 15.520 1.326 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS X 20 15.147 2.909 -5.792 1.00 0.00 H new ATOM 0 HE3 LYS X 20 16.416 1.737 -5.499 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 14.757 0.604 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 14.561 0.095 -5.058 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 13.502 1.246 -5.719 1.00 0.00 H new ATOM 356 N LEU X 21 13.474 1.751 1.275 1.00 0.00 N ATOM 357 CA LEU X 21 13.763 1.907 2.694 1.00 0.00 C ATOM 358 C LEU X 21 14.663 0.771 3.172 1.00 0.00 C ATOM 359 O LEU X 21 15.319 0.873 4.209 1.00 0.00 O ATOM 360 CB LEU X 21 12.467 1.948 3.509 1.00 0.00 C ATOM 361 CG LEU X 21 11.587 3.172 3.253 1.00 0.00 C ATOM 362 CD1 LEU X 21 10.306 3.095 4.063 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.349 4.450 3.569 1.00 0.00 C ATOM 0 H LEU X 21 12.513 1.480 1.064 1.00 0.00 H new ATOM 0 HA LEU X 21 14.285 2.853 2.842 1.00 0.00 H new ATOM 0 HB2 LEU X 21 11.889 1.050 3.291 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.720 1.915 4.569 1.00 0.00 H new ATOM 0 HG LEU X 21 11.317 3.185 2.197 1.00 0.00 H new ATOM 0 HD11 LEU X 21 9.696 3.976 3.864 1.00 0.00 H new ATOM 0 HD12 LEU X 21 9.751 2.200 3.783 1.00 0.00 H new ATOM 0 HD13 LEU X 21 10.549 3.054 5.125 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.708 5.312 3.381 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.651 4.444 4.616 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.234 4.512 2.936 1.00 0.00 H new ATOM 375 N LYS X 22 14.684 -0.315 2.401 1.00 0.00 N ATOM 376 CA LYS X 22 15.614 -1.414 2.636 1.00 0.00 C ATOM 377 C LYS X 22 16.767 -1.322 1.645 1.00 0.00 C ATOM 378 O LYS X 22 17.636 -2.190 1.597 1.00 0.00 O ATOM 379 CB LYS X 22 14.914 -2.768 2.488 1.00 0.00 C ATOM 380 CG LYS X 22 13.783 -2.982 3.476 1.00 0.00 C ATOM 381 CD LYS X 22 13.111 -4.331 3.258 1.00 0.00 C ATOM 382 CE LYS X 22 11.952 -4.547 4.219 1.00 0.00 C ATOM 383 NZ LYS X 22 10.859 -3.560 4.014 1.00 0.00 N ATOM 0 H LYS X 22 14.063 -0.456 1.604 1.00 0.00 H new ATOM 0 HA LYS X 22 15.993 -1.335 3.655 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.521 -2.855 1.475 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.649 -3.563 2.614 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.170 -2.925 4.494 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.047 -2.185 3.370 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.749 -4.395 2.232 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.844 -5.127 3.388 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.558 -5.555 4.089 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.315 -4.477 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 10.794 -2.937 4.844 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.061 -2.990 3.168 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 9.957 -4.062 3.886 1.00 0.00 H new