USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 36 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 : C 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 389 N LYS C 13 -0.821 12.435 -2.874 1.00 10.00 N ATOM 390 CA LYS C 13 -1.358 12.144 -1.533 1.00 10.00 C ATOM 391 C LYS C 13 -0.625 10.992 -0.810 1.00 10.00 C ATOM 392 O LYS C 13 -0.639 10.895 0.416 1.00 10.00 O ATOM 393 CB LYS C 13 -2.885 11.948 -1.646 1.00 10.00 C ATOM 394 CG LYS C 13 -3.578 11.848 -0.274 1.00 10.00 C ATOM 395 CD LYS C 13 -5.091 12.080 -0.368 1.00 10.00 C ATOM 396 CE LYS C 13 -5.793 10.995 -1.184 1.00 10.00 C ATOM 397 NZ LYS C 13 -7.242 11.250 -1.252 1.00 10.00 N ATOM 0 HA LYS C 13 -1.168 12.997 -0.882 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -3.313 12.781 -2.204 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -3.089 11.043 -2.218 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -3.390 10.864 0.155 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -3.142 12.581 0.405 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -5.515 12.109 0.636 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -5.280 13.053 -0.822 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.377 10.964 -2.191 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.611 10.019 -0.733 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.700 10.502 -1.810 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -7.639 11.257 -0.291 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -7.411 12.172 -1.703 1.00 10.00 H new ATOM 411 N TRP C 14 0.005 10.125 -1.604 1.00 10.00 N ATOM 412 CA TRP C 14 0.641 8.851 -1.313 1.00 10.00 C ATOM 413 C TRP C 14 1.800 8.656 -2.328 1.00 10.00 C ATOM 414 O TRP C 14 1.996 9.464 -3.238 1.00 10.00 O ATOM 415 CB TRP C 14 -0.415 7.712 -1.307 1.00 10.00 C ATOM 416 CG TRP C 14 -1.788 7.969 -1.897 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.979 7.669 -1.329 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.134 8.535 -3.196 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.008 7.992 -2.196 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.543 8.540 -3.367 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.374 9.058 -4.245 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.162 9.043 -4.524 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -1.957 9.498 -5.445 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.361 9.538 -5.569 1.00 10.00 C ATOM 0 H TRP C 14 0.088 10.335 -2.599 1.00 10.00 H new ATOM 0 HA TRP C 14 1.077 8.830 -0.314 1.00 10.00 H new ATOM 0 HB2 TRP C 14 0.016 6.863 -1.838 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.556 7.402 -0.272 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.107 7.241 -0.346 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.996 7.841 -1.990 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.302 9.126 -4.130 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.239 9.049 -4.610 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.332 9.805 -6.270 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -3.818 9.945 -6.459 1.00 10.00 H new ATOM 435 N LYS C 15 2.597 7.601 -2.120 1.00 10.00 N ATOM 436 CA LYS C 15 3.753 7.097 -2.876 1.00 10.00 C ATOM 437 C LYS C 15 3.578 6.923 -4.409 1.00 10.00 C ATOM 438 O LYS C 15 3.507 5.817 -4.948 1.00 10.00 O ATOM 439 CB LYS C 15 4.322 5.847 -2.177 1.00 10.00 C ATOM 440 CG LYS C 15 3.294 4.722 -1.953 1.00 10.00 C ATOM 441 CD LYS C 15 3.932 3.504 -1.279 1.00 10.00 C ATOM 442 CE LYS C 15 2.863 2.435 -1.035 1.00 10.00 C ATOM 443 NZ LYS C 15 3.443 1.212 -0.451 1.00 10.00 N ATOM 0 H LYS C 15 2.424 7.002 -1.312 1.00 10.00 H new ATOM 0 HA LYS C 15 4.488 7.902 -2.849 1.00 10.00 H new ATOM 0 HB2 LYS C 15 5.147 5.456 -2.773 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.737 6.141 -1.213 1.00 10.00 H new ATOM 0 HG2 LYS C 15 2.476 5.093 -1.336 1.00 10.00 H new ATOM 0 HG3 LYS C 15 2.863 4.426 -2.909 1.00 10.00 H new ATOM 0 HD2 LYS C 15 4.726 3.102 -1.908 1.00 10.00 H new ATOM 0 HD3 LYS C 15 4.391 3.797 -0.334 1.00 10.00 H new ATOM 0 HE2 LYS C 15 2.098 2.830 -0.367 1.00 10.00 H new ATOM 0 HE3 LYS C 15 2.370 2.191 -1.976 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 2.691 0.510 -0.299 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 4.156 0.822 -1.100 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 3.892 1.441 0.459 1.00 10.00 H new