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+ 144:sc= -5.93! (180deg=-7.57!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.445 -4.565 -0.167 1.00 1.00 N ATOM 29 CA ILE A 1 -5.715 -5.012 1.223 1.00 1.00 C ATOM 30 C ILE A 1 -4.420 -5.091 2.023 1.00 1.00 C ATOM 31 O ILE A 1 -4.390 -4.785 3.214 1.00 1.00 O ATOM 32 CB ILE A 1 -6.417 -6.394 1.241 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.559 -7.488 0.562 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.787 -6.299 0.584 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.222 -7.236 -0.900 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.089 -5.055 -0.820 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.596 -3.538 -0.237 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.461 -4.788 -0.418 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.377 -4.277 1.680 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.544 -6.686 2.284 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.628 -7.594 1.119 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.086 -8.439 0.638 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.269 -7.277 0.604 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.581 1.127 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.673 -5.971 -0.449 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.619 -8.060 -1.282 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.143 -7.162 -1.478 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.662 -6.305 -0.989 1.00 1.00 H new ATOM 47 N ALA A 2 -3.350 -5.506 1.347 1.00 1.00 N ATOM 48 CA ALA A 2 -2.037 -5.625 1.969 1.00 1.00 C ATOM 49 C ALA A 2 -0.959 -5.842 0.913 1.00 1.00 C ATOM 50 O ALA A 2 -0.939 -6.874 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.025 -6.768 2.975 1.00 1.00 C ATOM 0 H ALA A 2 -3.370 -5.767 0.361 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.824 -4.694 2.495 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.037 -6.842 3.430 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.768 -6.578 3.750 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.262 -7.703 2.467 1.00 1.00 H new ATOM 65 N ALA A 4 3.161 -3.736 -0.489 1.00 1.00 N ATOM 66 CA ALA A 4 4.201 -2.801 -0.098 1.00 1.00 C ATOM 67 C ALA A 4 4.429 -1.756 -1.180 1.00 1.00 C ATOM 68 O ALA A 4 4.793 -2.090 -2.307 1.00 1.00 O ATOM 69 CB ALA A 4 5.476 -3.558 0.210 1.00 1.00 C ATOM 0 HA ALA A 4 3.882 -2.273 0.801 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.255 -2.854 0.503 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.295 -4.259 1.025 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.797 -4.106 -0.676 1.00 1.00 H new ATOM 75 N SER A 5 4.204 -0.489 -0.825 1.00 1.00 N ATOM 76 CA SER A 5 4.317 0.626 -1.827 1.00 1.00 C ATOM 77 C SER A 5 3.288 0.516 -2.852 1.00 1.00 C ATOM 78 CB SER A 5 5.755 0.691 -2.416 1.00 1.00 C ATOM 0 H SER A 5 3.948 -0.192 0.117 1.00 1.00 H new ATOM 0 HA SER A 5 4.142 1.574 -1.318 1.00 1.00 H new