USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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 62:sc= 1.26 USER MOD Single : A 4 THR OG1 : rot -60:sc= 0.853 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= -0.0938 (180deg=-0.812) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.706 45.616 150.823 1.00 0.00 C HETATM 2 O ACE A 1 -32.687 46.277 151.024 1.00 0.00 O HETATM 3 CH3 ACE A 1 -34.624 45.929 149.646 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.689 45.058 148.994 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.618 46.180 150.016 1.00 0.00 H new HETATM 0 H3 ACE A 1 -34.222 46.773 149.086 1.00 0.00 H new ATOM 7 N PRO A 2 -34.053 44.626 151.599 1.00 0.00 N ATOM 8 CA PRO A 2 -33.257 44.205 152.782 1.00 0.00 C ATOM 9 C PRO A 2 -32.002 43.434 152.382 1.00 0.00 C ATOM 10 O PRO A 2 -31.566 43.492 151.232 1.00 0.00 O ATOM 11 CB PRO A 2 -34.211 43.311 153.590 1.00 0.00 C ATOM 12 CG PRO A 2 -35.509 43.263 152.837 1.00 0.00 C ATOM 13 CD PRO A 2 -35.245 43.796 151.430 1.00 0.00 C ATOM 0 HA PRO A 2 -32.900 45.064 153.351 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.796 42.310 153.707 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.361 43.713 154.592 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.890 42.243 152.795 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -36.266 43.865 153.339 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -35.074 42.987 150.720 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -36.088 44.376 151.055 1.00 0.00 H new ATOM 21 N THR A 3 -31.426 42.711 153.339 1.00 0.00 N ATOM 22 CA THR A 3 -30.222 41.934 153.074 1.00 0.00 C ATOM 23 C THR A 3 -30.300 40.575 153.764 1.00 0.00 C ATOM 24 O THR A 3 -29.839 40.415 154.894 1.00 0.00 O ATOM 25 CB THR A 3 -28.990 42.691 153.573 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.030 42.775 154.991 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.978 44.100 152.976 1.00 0.00 C ATOM 0 H THR A 3 -31.771 42.648 154.297 1.00 0.00 H new ATOM 0 HA THR A 3 -30.141 41.780 151.998 1.00 0.00 H new ATOM 0 HB THR A 3 -28.088 42.161 153.266 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.011 41.873 155.373 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.100 44.639 153.332 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.947 44.034 151.888 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.879 44.632 153.282 1.00 0.00 H new ATOM 35 N THR A 4 -30.887 39.601 153.077 1.00 0.00 N ATOM 36 CA THR A 4 -31.021 38.259 153.634 1.00 0.00 C ATOM 37 C THR A 4 -29.800 37.412 153.288 1.00 0.00 C ATOM 38 O THR A 4 -29.871 36.522 152.442 1.00 0.00 O ATOM 39 CB THR A 4 -32.282 37.588 153.085 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.231 36.195 153.358 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.366 37.812 151.575 1.00 0.00 C ATOM 0 H THR A 4 -31.275 39.713 152.140 1.00 0.00 H new ATOM 0 HA THR A 4 -31.097 38.342 154.718 1.00 0.00 H new ATOM 0 HB THR A 4 -33.162 38.020 153.562 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.440 35.806 152.929 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.265 37.333 151.186 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.405 38.881 151.367 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.488 37.381 151.094 1.00 0.00 H new ATOM 49 N THR A 5 -28.682 37.696 153.949 1.00 0.00 N ATOM 50 CA THR A 5 -27.452 36.953 153.703 1.00 0.00 C ATOM 51 C THR A 5 -27.447 35.649 154.493 1.00 0.00 C ATOM 52 O THR A 5 -28.110 35.530 155.523 1.00 0.00 O ATOM 53 CB THR A 5 -26.242 37.799 154.105 1.00 0.00 C ATOM 54 OG1 THR A 5 -26.610 38.678 155.158 1.00 0.00 O ATOM 55 CG2 THR A 5 -25.764 38.613 152.902 1.00 0.00 C ATOM 0 H THR A 5 -28.603 38.429 154.654 1.00 0.00 H new ATOM 0 HA THR A 5 -27.396 36.721 152.639 1.00 0.00 H new ATOM 0 HB THR A 5 -25.437 37.146 154.441 1.00 0.00 H new ATOM 0 HG1 THR A 5 -25.836 39.219 155.418 1.00 0.00 H new ATOM 0 HG21 THR A 5 -24.902 39.215 153.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.482 37.937 152.095 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.567 39.267 152.563 1.00 0.00 H new ATOM 63 N PRO A 6 -26.713 34.676 154.026 1.00 0.00 N ATOM 64 CA PRO A 6 -26.613 33.345 154.685 1.00 0.00 C ATOM 65 C PRO A 6 -26.438 33.468 156.196 1.00 0.00 C ATOM 66 O PRO A 6 -25.517 34.131 156.672 1.00 0.00 O ATOM 67 CB PRO A 6 -25.380 32.690 154.044 1.00 0.00 C ATOM 68 CG PRO A 6 -24.826 33.672 153.053 1.00 0.00 C ATOM 69 CD PRO A 6 -25.894 34.737 152.816 1.00 0.00 C ATOM 0 HA PRO A 6 -27.521 32.759 154.546 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.636 32.445 154.802 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.652 31.757 153.551 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.910 34.125 153.433 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.570 33.171 152.119 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.453 35.724 152.680 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.481 34.524 151.923 1.00 0.00 H new ATOM 77 N LEU A 7 -27.329 32.826 156.944 1.00 0.00 N ATOM 78 CA LEU A 7 -27.262 32.870 158.401 1.00 0.00 C ATOM 79 C LEU A 7 -27.177 34.311 158.890 1.00 0.00 C ATOM 80 O LEU A 7 -28.195 34.942 159.176 1.00 0.00 O ATOM 81 CB LEU A 7 -26.041 32.089 158.892 1.00 0.00 C ATOM 82 CG LEU A 7 -26.426 30.626 159.117 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.184 29.744 158.986 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.019 30.466 160.519 1.00 0.00 C ATOM 0 H LEU A 7 -28.100 32.273 156.570 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.168 32.416 158.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.236 32.156 158.161 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.667 32.524 159.819 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.163 30.326 158.372 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.459 28.702 159.147 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -24.760 29.858 157.988 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.445 30.043 159.730 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.294 29.424 160.681 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.281 30.766 161.263 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.905 31.094 160.613 1.00 0.00 H new ATOM 96 N LYS A 8 -25.956 34.828 158.983 1.00 0.00 N ATOM 97 CA LYS A 8 -25.749 36.198 159.439 1.00 0.00 C ATOM 98 C LYS A 8 -24.431 36.749 158.902 1.00 0.00 C ATOM 99 O LYS A 8 -23.485 35.993 158.685 1.00 0.00 O ATOM 100 CB LYS A 8 -25.738 36.244 160.969 1.00 0.00 C ATOM 101 CG LYS A 8 -26.553 37.444 161.450 1.00 0.00 C ATOM 102 CD LYS A 8 -26.444 37.560 162.972 1.00 0.00 C ATOM 103 CE LYS A 8 -27.846 37.640 163.579 1.00 0.00 C ATOM 104 NZ LYS A 8 -28.595 38.766 162.953 1.00 0.00 N ATOM 0 H LYS A 8 -25.101 34.323 158.751 1.00 0.00 H new ATOM 0 HA LYS A 8 -26.567 36.813 159.063 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -26.155 35.322 161.374 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -24.713 36.317 161.334 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -26.189 38.357 160.978 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -27.597 37.329 161.158 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -25.910 36.700 163.376 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -25.869 38.447 163.240 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -28.377 36.702 163.418 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -27.779 37.788 164.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -29.203 39.218 163.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -27.922 39.465 162.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -29.184 38.402 162.177 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.315 38.028 158.673 1.00 0.00 N TER 121 NH2 A 9