USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot 180:sc= 0.0684 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.572 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.030 42.335 149.162 1.00 0.00 C HETATM 2 O ACE A 1 -33.423 41.413 149.708 1.00 0.00 O HETATM 3 CH3 ACE A 1 -35.528 42.235 148.895 1.00 0.00 C HETATM 0 H1 ACE A 1 -36.045 43.041 149.415 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.713 42.317 147.824 1.00 0.00 H new HETATM 0 H3 ACE A 1 -35.898 41.275 149.254 1.00 0.00 H new ATOM 7 N PRO A 2 -33.433 43.433 148.787 1.00 0.00 N ATOM 8 CA PRO A 2 -31.978 43.672 148.981 1.00 0.00 C ATOM 9 C PRO A 2 -31.512 43.261 150.376 1.00 0.00 C ATOM 10 O PRO A 2 -30.606 42.440 150.521 1.00 0.00 O ATOM 11 CB PRO A 2 -31.806 45.185 148.773 1.00 0.00 C ATOM 12 CG PRO A 2 -33.166 45.744 148.474 1.00 0.00 C ATOM 13 CD PRO A 2 -34.082 44.570 148.137 1.00 0.00 C ATOM 0 HA PRO A 2 -31.379 43.080 148.289 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.385 45.651 149.664 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.118 45.386 147.952 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.550 46.296 149.332 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.118 46.444 147.640 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -35.092 44.727 148.517 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.166 44.423 147.060 1.00 0.00 H new ATOM 21 N THR A 3 -32.138 43.837 151.397 1.00 0.00 N ATOM 22 CA THR A 3 -31.780 43.523 152.775 1.00 0.00 C ATOM 23 C THR A 3 -31.706 42.013 152.979 1.00 0.00 C ATOM 24 O THR A 3 -32.724 41.356 153.198 1.00 0.00 O ATOM 25 CB THR A 3 -32.813 44.120 153.733 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.275 45.360 153.215 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.173 44.343 155.104 1.00 0.00 C ATOM 0 H THR A 3 -32.890 44.519 151.298 1.00 0.00 H new ATOM 0 HA THR A 3 -30.801 43.954 152.983 1.00 0.00 H new ATOM 0 HB THR A 3 -33.653 43.433 153.836 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.938 45.743 153.826 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.910 44.768 155.785 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.820 43.391 155.500 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.332 45.029 155.006 1.00 0.00 H new ATOM 35 N THR A 4 -30.495 41.470 152.907 1.00 0.00 N ATOM 36 CA THR A 4 -30.301 40.035 153.085 1.00 0.00 C ATOM 37 C THR A 4 -30.075 39.704 154.557 1.00 0.00 C ATOM 38 O THR A 4 -29.844 40.595 155.375 1.00 0.00 O ATOM 39 CB THR A 4 -29.099 39.565 152.264 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.736 38.252 152.667 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.921 40.514 152.490 1.00 0.00 C ATOM 0 H THR A 4 -29.640 41.996 152.728 1.00 0.00 H new ATOM 0 HA THR A 4 -31.199 39.520 152.742 1.00 0.00 H new ATOM 0 HB THR A 4 -29.361 39.561 151.206 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.967 37.949 152.140 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.065 40.178 151.904 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.200 41.521 152.179 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.657 40.521 153.547 1.00 0.00 H new ATOM 49 N THR A 5 -30.143 38.419 154.886 1.00 0.00 N ATOM 50 CA THR A 5 -29.944 37.982 156.263 1.00 0.00 C ATOM 51 C THR A 5 -29.522 36.516 156.305 1.00 0.00 C ATOM 52 O THR A 5 -30.310 35.641 156.663 1.00 0.00 O ATOM 53 CB THR A 5 -31.236 38.165 157.062 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.019 37.770 158.409 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.344 37.308 156.448 1.00 0.00 C ATOM 0 H THR A 5 -30.333 37.667 154.224 1.00 0.00 H new ATOM 0 HA THR A 5 -29.154 38.589 156.705 1.00 0.00 H new ATOM 0 HB THR A 5 -31.534 39.213 157.035 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.846 37.888 158.922 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.264 37.439 157.018 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.511 37.614 155.415 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.049 36.259 156.473 1.00 0.00 H new ATOM 63 N PRO A 6 -28.298 36.242 155.945 1.00 0.00 N ATOM 64 CA PRO A 6 -27.746 34.860 155.936 1.00 0.00 C ATOM 65 C PRO A 6 -27.428 34.362 157.344 1.00 0.00 C ATOM 66 O PRO A 6 -27.863 34.951 158.333 1.00 0.00 O ATOM 67 CB PRO A 6 -26.465 34.964 155.092 1.00 0.00 C ATOM 68 CG PRO A 6 -26.343 36.394 154.654 1.00 0.00 C ATOM 69 CD PRO A 6 -27.304 37.220 155.507 1.00 0.00 C ATOM 0 HA PRO A 6 -28.462 34.145 155.531 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.594 34.663 155.674 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.516 34.300 154.229 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.319 36.747 154.779 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.587 36.493 153.596 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.795 37.681 156.353 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.760 38.026 154.932 1.00 0.00 H new ATOM 77 N LEU A 7 -26.668 33.275 157.424 1.00 0.00 N ATOM 78 CA LEU A 7 -26.299 32.707 158.715 1.00 0.00 C ATOM 79 C LEU A 7 -25.584 33.746 159.573 1.00 0.00 C ATOM 80 O LEU A 7 -25.409 34.892 159.160 1.00 0.00 O ATOM 81 CB LEU A 7 -25.387 31.496 158.511 1.00 0.00 C ATOM 82 CG LEU A 7 -26.080 30.482 157.601 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.137 29.307 157.333 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.350 29.970 158.283 1.00 0.00 C ATOM 0 H LEU A 7 -26.298 32.773 156.617 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.209 32.394 159.227 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.441 31.810 158.069 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.153 31.038 159.472 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.341 30.961 156.657 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.632 28.584 156.684 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -24.231 29.671 156.847 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.875 28.828 158.276 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.845 29.247 157.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.089 29.492 159.227 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.023 30.806 158.474 1.00 0.00 H new ATOM 96 N LYS A 8 -25.173 33.338 160.769 1.00 0.00 N ATOM 97 CA LYS A 8 -24.478 34.242 161.677 1.00 0.00 C ATOM 98 C LYS A 8 -25.359 35.440 162.019 1.00 0.00 C ATOM 99 O LYS A 8 -24.851 36.519 162.321 1.00 0.00 O ATOM 100 CB LYS A 8 -23.178 34.730 161.035 1.00 0.00 C ATOM 101 CG LYS A 8 -22.461 33.551 160.375 1.00 0.00 C ATOM 102 CD LYS A 8 -21.021 33.948 160.046 1.00 0.00 C ATOM 103 CE LYS A 8 -20.277 32.742 159.469 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.555 32.033 160.563 1.00 0.00 N ATOM 0 H LYS A 8 -25.308 32.394 161.130 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.249 33.700 162.594 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.393 35.500 160.294 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.535 35.184 161.789 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.468 32.688 161.041 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.985 33.256 159.466 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.014 34.770 159.330 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.517 34.304 160.944 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.981 32.065 158.985 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.571 33.068 158.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.049 31.213 160.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -18.873 32.681 161.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.238 31.709 161.277 1.00 0.00 H new HETATM 118 N NH2 A 9 -26.658 35.312 161.989 1.00 0.00 N TER 121 NH2 A 9