USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 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 : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0377 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 1.982 -0.425 -4.726 1.00 0.00 N ATOM 23 CA CYS A 2 1.389 -1.550 -3.949 1.00 0.00 C ATOM 24 C CYS A 2 2.285 -1.917 -2.726 1.00 0.00 C ATOM 25 O CYS A 2 3.144 -2.802 -2.806 1.00 0.00 O ATOM 26 CB CYS A 2 1.151 -2.718 -4.931 1.00 0.00 C ATOM 27 SG CYS A 2 0.472 -4.167 -4.086 1.00 0.00 S ATOM 0 HA CYS A 2 0.430 -1.273 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.466 -2.400 -5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.090 -2.985 -5.415 1.00 0.00 H new ATOM 32 N PHE A 3 2.079 -1.239 -1.579 1.00 0.00 N ATOM 33 CA PHE A 3 2.803 -1.553 -0.316 1.00 0.00 C ATOM 34 C PHE A 3 1.988 -1.035 0.910 1.00 0.00 C ATOM 35 O PHE A 3 1.806 0.176 1.083 1.00 0.00 O ATOM 36 CB PHE A 3 4.251 -0.971 -0.344 1.00 0.00 C ATOM 37 CG PHE A 3 5.132 -1.349 0.861 1.00 0.00 C ATOM 38 CD1 PHE A 3 5.738 -2.607 0.930 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.305 -0.445 1.916 1.00 0.00 C ATOM 40 CE1 PHE A 3 6.500 -2.960 2.042 1.00 0.00 C ATOM 41 CE2 PHE A 3 6.071 -0.798 3.025 1.00 0.00 C ATOM 42 CZ PHE A 3 6.666 -2.056 3.088 1.00 0.00 C ATOM 0 H PHE A 3 1.417 -0.468 -1.494 1.00 0.00 H new ATOM 0 HA PHE A 3 2.898 -2.635 -0.221 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.744 -1.310 -1.255 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.188 0.116 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.615 -3.308 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.843 0.530 1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.962 -3.935 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.203 -0.097 3.835 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.257 -2.331 3.949 1.00 0.00 H new ATOM 76 N LYS A 5 -0.323 0.365 3.152 1.00 0.00 N ATOM 77 CA LYS A 5 -1.617 1.106 3.126 1.00 0.00 C ATOM 78 C LYS A 5 -2.457 0.961 1.807 1.00 0.00 C ATOM 79 O LYS A 5 -3.685 0.907 1.893 1.00 0.00 O ATOM 80 CB LYS A 5 -1.288 2.585 3.481 1.00 0.00 C ATOM 81 CG LYS A 5 -2.516 3.476 3.783 1.00 0.00 C ATOM 82 CD LYS A 5 -2.116 4.920 4.146 1.00 0.00 C ATOM 83 CE LYS A 5 -3.333 5.813 4.442 1.00 0.00 C ATOM 84 NZ LYS A 5 -2.897 7.179 4.781 1.00 0.00 N ATOM 0 HA LYS A 5 -2.289 0.660 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.628 2.596 4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.733 3.026 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.174 3.491 2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.084 3.041 4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.461 4.904 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.544 5.352 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.992 5.840 3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.908 5.393 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.730 7.770 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.286 7.150 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.367 7.583 3.982 1.00 0.00 H new ATOM 97 N THR A 6 -1.833 0.934 0.610 1.00 0.00 N ATOM 98 CA THR A 6 -2.564 0.956 -0.694 1.00 0.00 C ATOM 99 C THR A 6 -3.275 -0.394 -1.042 1.00 0.00 C ATOM 100 O THR A 6 -4.504 -0.465 -0.972 1.00 0.00 O ATOM 101 CB THR A 6 -1.661 1.493 -1.851 1.00 0.00 C ATOM 102 OG1 THR A 6 -0.488 0.698 -2.015 1.00 0.00 O ATOM 103 CG2 THR A 6 -1.203 2.953 -1.714 1.00 0.00 C ATOM 0 H THR A 6 -0.819 0.897 0.510 1.00 0.00 H new ATOM 0 HA THR A 6 -3.381 1.668 -0.573 1.00 0.00 H new ATOM 0 HB THR A 6 -2.319 1.433 -2.718 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.053 1.060 -2.747 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.583 3.222 -2.569 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.075 3.606 -1.679 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.626 3.069 -0.797 1.00 0.00 H new ATOM 111 N CYS A 7 -2.534 -1.457 -1.408 1.00 0.00 N ATOM 112 CA CYS A 7 -3.134 -2.770 -1.780 1.00 0.00 C ATOM 113 C CYS A 7 -3.306 -3.760 -0.577 1.00 0.00 C ATOM 114 O CYS A 7 -2.719 -4.845 -0.541 1.00 0.00 O ATOM 115 CB CYS A 7 -2.303 -3.317 -2.962 1.00 0.00 C ATOM 116 SG CYS A 7 -0.595 -3.631 -2.478 1.00 0.00 S ATOM 0 H CYS A 7 -1.515 -1.440 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.170 -2.639 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.754 -4.239 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.324 -2.602 -3.785 1.00 0.00 H new