USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 24 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 1 ILE N :NH3+ 143:sc= -5.73! (180deg=-7.34!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.466 -4.621 -0.259 1.00 1.00 N ATOM 29 CA ILE A 1 -5.734 -5.062 1.133 1.00 1.00 C ATOM 30 C ILE A 1 -4.449 -5.082 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.442 -4.726 3.132 1.00 1.00 O ATOM 32 CB ILE A 1 -6.384 -6.470 1.161 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.489 -7.537 0.488 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.757 -6.430 0.508 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.181 -7.293 -0.984 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.070 -5.156 -0.915 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.673 -3.606 -0.347 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.467 -4.792 -0.491 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.428 -4.345 1.572 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.496 -6.759 2.206 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.548 -7.595 1.035 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.974 -8.508 0.585 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.202 -7.425 0.535 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.397 -5.732 1.048 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.658 -6.104 -0.528 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.548 -8.096 -1.361 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.112 -7.267 -1.551 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.663 -6.340 -1.094 1.00 1.00 H new ATOM 47 N ALA A 2 -3.361 -5.499 1.309 1.00 1.00 N ATOM 48 CA ALA A 2 -2.055 -5.564 1.953 1.00 1.00 C ATOM 49 C ALA A 2 -0.960 -5.806 0.921 1.00 1.00 C ATOM 50 O ALA A 2 -0.956 -6.832 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.036 -6.661 3.009 1.00 1.00 C ATOM 0 H ALA A 2 -3.361 -5.799 0.334 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.866 -4.608 2.441 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.054 -6.696 3.480 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.793 -6.452 3.765 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.247 -7.622 2.539 1.00 1.00 H new ATOM 65 N ALA A 4 3.207 -3.749 -0.431 1.00 1.00 N ATOM 66 CA ALA A 4 4.239 -2.800 -0.051 1.00 1.00 C ATOM 67 C ALA A 4 4.450 -1.762 -1.144 1.00 1.00 C ATOM 68 O ALA A 4 4.820 -2.101 -2.268 1.00 1.00 O ATOM 69 CB ALA A 4 5.523 -3.544 0.257 1.00 1.00 C ATOM 0 HA ALA A 4 3.921 -2.267 0.845 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.297 -2.831 0.542 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.352 -4.241 1.077 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.845 -4.095 -0.626 1.00 1.00 H new ATOM 75 N SER A 5 4.201 -0.495 -0.802 1.00 1.00 N ATOM 76 CA SER A 5 4.284 0.613 -1.816 1.00 1.00 C ATOM 77 C SER A 5 3.238 0.482 -2.825 1.00 1.00 C ATOM 78 CB SER A 5 5.710 0.691 -2.433 1.00 1.00 C ATOM 0 H SER A 5 3.945 -0.194 0.138 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.562 -1.310 1.00 1.00 H new