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= -5.82! (180deg=-7.49!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.450 -4.624 -0.192 1.00 1.00 N ATOM 29 CA ILE A 1 -5.719 -5.124 1.180 1.00 1.00 C ATOM 30 C ILE A 1 -4.438 -5.150 2.008 1.00 1.00 C ATOM 31 O ILE A 1 -4.448 -4.850 3.202 1.00 1.00 O ATOM 32 CB ILE A 1 -6.339 -6.546 1.147 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.405 -7.570 0.463 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.697 -6.514 0.461 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.050 -7.262 -0.986 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.087 -5.097 -0.865 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.612 -3.597 -0.225 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.463 -4.828 -0.448 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.431 -4.440 1.641 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.471 -6.871 2.179 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.482 -7.637 1.039 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.878 -8.551 0.503 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.120 -7.518 0.445 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.365 -5.847 1.007 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.580 -6.153 -0.561 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.392 -8.040 -1.373 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -5.961 -7.227 -1.584 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.543 -6.298 -1.040 1.00 1.00 H new ATOM 47 N ALA A 2 -3.337 -5.512 1.353 1.00 1.00 N ATOM 48 CA ALA A 2 -2.034 -5.592 2.002 1.00 1.00 C ATOM 49 C ALA A 2 -0.936 -5.821 0.969 1.00 1.00 C ATOM 50 O ALA A 2 -0.899 -6.865 0.318 1.00 1.00 O ATOM 51 CB ALA A 2 -2.021 -6.709 3.039 1.00 1.00 C ATOM 0 H ALA A 2 -3.324 -5.757 0.363 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.845 -4.645 2.508 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.041 -6.754 3.513 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.781 -6.512 3.795 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.232 -7.661 2.551 1.00 1.00 H new ATOM 65 N ALA A 4 3.171 -3.720 -0.484 1.00 1.00 N ATOM 66 CA ALA A 4 4.231 -2.800 -0.105 1.00 1.00 C ATOM 67 C ALA A 4 4.447 -1.747 -1.183 1.00 1.00 C ATOM 68 O ALA A 4 4.821 -2.071 -2.310 1.00 1.00 O ATOM 69 CB ALA A 4 5.504 -3.575 0.166 1.00 1.00 C ATOM 0 HA ALA A 4 3.939 -2.278 0.806 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.297 -2.884 0.450 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.333 -4.284 0.976 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.799 -4.116 -0.733 1.00 1.00 H new ATOM 75 N SER A 5 4.201 -0.485 -0.825 1.00 1.00 N ATOM 76 CA SER A 5 4.291 0.634 -1.824 1.00 1.00 C ATOM 77 C SER A 5 3.266 0.505 -2.854 1.00 1.00 C ATOM 78 CB SER A 5 5.727 0.732 -2.417 1.00 1.00 C ATOM 0 H SER A 5 3.943 -0.195 0.118 1.00 1.00 H new ATOM 0 HA SER A 5 4.096 1.574 -1.308 1.00 1.00 H new