USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 hydrogens (3 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 2 LYS NZ :NH3+ 154:sc= 0.169 (180deg=0.0875) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -120:sc= 0.2 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -8.599 -4.809 0.084 1.00 0.00 C HETATM 2 O ACE A 6 -7.988 -4.752 1.145 1.00 0.00 O HETATM 3 CH3 ACE A 6 -8.201 -5.802 -0.995 1.00 0.00 C HETATM 0 H1 ACE A 6 -9.038 -6.469 -1.202 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.932 -5.264 -1.904 1.00 0.00 H new HETATM 0 H3 ACE A 6 -7.347 -6.387 -0.654 1.00 0.00 H new ATOM 7 N SER A 5 -9.663 -3.984 -0.207 1.00 0.00 N ATOM 8 CA SER A 5 -10.249 -2.973 0.704 1.00 0.00 C ATOM 9 C SER A 5 -9.395 -1.681 0.824 1.00 0.00 C ATOM 10 O SER A 5 -9.937 -0.577 0.842 1.00 0.00 O ATOM 11 CB SER A 5 -10.650 -3.434 2.120 1.00 0.00 C ATOM 12 OG SER A 5 -11.393 -2.450 2.831 1.00 0.00 O ATOM 0 H SER A 5 -10.138 -4.017 -1.109 1.00 0.00 H new ATOM 0 HA SER A 5 -11.185 -2.769 0.184 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.242 -4.346 2.046 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.751 -3.682 2.684 1.00 0.00 H new ATOM 0 HG SER A 5 -10.911 -2.203 3.647 1.00 0.00 H new ATOM 18 N TYR A 4 -8.036 -1.840 0.954 1.00 0.00 N ATOM 19 CA TYR A 4 -7.101 -0.753 1.317 1.00 0.00 C ATOM 20 C TYR A 4 -5.899 -0.583 0.320 1.00 0.00 C ATOM 21 O TYR A 4 -5.500 -1.517 -0.372 1.00 0.00 O ATOM 22 CB TYR A 4 -6.504 -0.993 2.713 1.00 0.00 C ATOM 23 CG TYR A 4 -7.541 -1.245 3.798 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.414 -0.227 4.203 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.698 -2.511 4.369 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.408 -0.468 5.151 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.688 -2.769 5.323 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.551 -1.742 5.717 1.00 0.00 C ATOM 29 OH TYR A 4 -10.547 -1.916 6.634 1.00 0.00 O ATOM 0 H TYR A 4 -7.571 -2.736 0.806 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.705 0.154 1.284 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.829 -1.847 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.904 -0.127 2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.316 0.759 3.775 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.038 -3.310 4.066 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.070 0.331 5.450 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.785 -3.755 5.752 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.542 -2.843 6.951 1.00 0.00 H new ATOM 39 N VAL A 3 -5.277 0.660 0.302 1.00 0.00 N ATOM 40 CA VAL A 3 -4.018 0.826 -0.444 1.00 0.00 C ATOM 41 C VAL A 3 -2.851 0.083 0.326 1.00 0.00 C ATOM 42 O VAL A 3 -2.669 0.233 1.533 1.00 0.00 O ATOM 43 CB VAL A 3 -3.635 2.307 -0.707 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.452 3.180 0.554 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.390 2.443 -1.606 1.00 0.00 C ATOM 0 H VAL A 3 -5.622 1.496 0.773 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.172 0.382 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.511 2.695 -1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.186 4.195 0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.383 3.199 1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.658 2.763 1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.165 3.499 -1.759 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.540 1.957 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.583 1.970 -2.569 1.00 0.00 H new ATOM 55 N LYS A 2 -2.009 -0.732 -0.421 1.00 0.00 N ATOM 56 CA LYS A 2 -0.959 -1.557 0.211 1.00 0.00 C ATOM 57 C LYS A 2 0.330 -0.658 0.369 1.00 0.00 C ATOM 58 O LYS A 2 1.342 -0.875 -0.290 1.00 0.00 O ATOM 59 CB LYS A 2 -0.691 -2.847 -0.593 1.00 0.00 C ATOM 60 CG LYS A 2 -1.897 -3.799 -0.786 1.00 0.00 C ATOM 61 CD LYS A 2 -2.779 -3.518 -2.020 1.00 0.00 C ATOM 62 CE LYS A 2 -3.922 -4.526 -2.230 1.00 0.00 C ATOM 63 NZ LYS A 2 -4.931 -4.524 -1.180 1.00 0.00 N ATOM 0 H LYS A 2 -2.055 -0.817 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.283 -1.895 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.317 -2.565 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.106 -3.401 -0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.523 -4.821 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.523 -3.748 0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.205 -2.519 -1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.148 -3.513 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.407 -4.313 -3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.497 -5.527 -2.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.836 -4.861 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.630 -5.152 -0.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.050 -3.558 -0.814 1.00 0.00 H new ATOM 76 N ALA A 1 0.253 0.368 1.294 1.00 0.00 N ATOM 77 CA ALA A 1 1.369 1.292 1.495 1.00 0.00 C ATOM 78 C ALA A 1 1.341 1.997 2.884 1.00 0.00 C ATOM 79 O ALA A 1 2.181 2.787 3.266 1.00 0.00 O ATOM 80 CB ALA A 1 1.507 2.347 0.379 1.00 0.00 C ATOM 81 OXT ALA A 1 0.303 1.695 3.709 1.00 0.00 O ATOM 0 H ALA A 1 -0.560 0.549 1.883 1.00 0.00 H new ATOM 0 HA ALA A 1 2.249 0.649 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.355 2.997 0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.667 1.847 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.596 2.944 0.328 1.00 0.00 H new TER 88 ALA A 1