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+ 147:sc= -5.51! (180deg=-7.28!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.427 -4.628 -0.224 1.00 1.00 N ATOM 29 CA ILE A 1 -5.706 -5.121 1.150 1.00 1.00 C ATOM 30 C ILE A 1 -4.430 -5.150 1.984 1.00 1.00 C ATOM 31 O ILE A 1 -4.440 -4.822 3.171 1.00 1.00 O ATOM 32 CB ILE A 1 -6.332 -6.539 1.124 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.439 -7.553 0.369 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.728 -6.489 0.518 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.197 -7.241 -1.101 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.063 -5.100 -0.898 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.583 -3.600 -0.262 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.440 -4.838 -0.474 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.418 -4.431 1.602 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.408 -6.886 2.155 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.475 -7.609 0.875 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.896 -8.540 0.443 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.156 -7.492 0.506 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.360 -5.832 1.115 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.669 -6.108 -0.501 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.561 -8.011 -1.536 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.150 -7.216 -1.629 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.707 -6.272 -1.191 1.00 1.00 H new ATOM 47 N ALA A 2 -3.331 -5.543 1.345 1.00 1.00 N ATOM 48 CA ALA A 2 -2.031 -5.607 1.999 1.00 1.00 C ATOM 49 C ALA A 2 -0.928 -5.834 0.973 1.00 1.00 C ATOM 50 O ALA A 2 -0.882 -6.880 0.326 1.00 1.00 O ATOM 51 CB ALA A 2 -2.010 -6.713 3.046 1.00 1.00 C ATOM 0 H ALA A 2 -3.318 -5.824 0.365 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.854 -4.654 2.498 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.030 -6.744 3.523 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.774 -6.516 3.798 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.211 -7.671 2.567 1.00 1.00 H new ATOM 65 N ALA A 4 3.189 -3.727 -0.423 1.00 1.00 N ATOM 66 CA ALA A 4 4.228 -2.788 -0.038 1.00 1.00 C ATOM 67 C ALA A 4 4.458 -1.757 -1.134 1.00 1.00 C ATOM 68 O ALA A 4 4.843 -2.104 -2.250 1.00 1.00 O ATOM 69 CB ALA A 4 5.501 -3.542 0.283 1.00 1.00 C ATOM 0 HA ALA A 4 3.909 -2.249 0.854 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.279 -2.836 0.572 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.317 -4.234 1.104 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.825 -4.100 -0.596 1.00 1.00 H new ATOM 75 N SER A 5 4.207 -0.488 -0.805 1.00 1.00 N ATOM 76 CA SER A 5 4.281 0.609 -1.830 1.00 1.00 C ATOM 77 C SER A 5 3.231 0.460 -2.832 1.00 1.00 C ATOM 78 CB SER A 5 5.704 0.686 -2.455 1.00 1.00 C ATOM 0 H SER A 5 3.955 -0.178 0.133 1.00 1.00 H new ATOM 0 HA SER A 5 4.103 1.563 -1.334 1.00 1.00 H new