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 180:sc= -0.428 USER MOD Single : A 4 THR OG1 : rot 63:sc= 1.1 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.397 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.038) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.246 43.114 148.666 1.00 0.00 C HETATM 2 O ACE A 1 -31.411 43.748 149.311 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.302 43.215 147.145 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.142 42.229 146.709 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.279 43.592 146.841 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.526 43.896 146.797 1.00 0.00 H new ATOM 7 N PRO A 2 -33.119 42.333 149.241 1.00 0.00 N ATOM 8 CA PRO A 2 -33.186 42.137 150.713 1.00 0.00 C ATOM 9 C PRO A 2 -31.803 41.933 151.326 1.00 0.00 C ATOM 10 O PRO A 2 -30.959 41.238 150.761 1.00 0.00 O ATOM 11 CB PRO A 2 -34.053 40.880 150.895 1.00 0.00 C ATOM 12 CG PRO A 2 -34.439 40.413 149.522 1.00 0.00 C ATOM 13 CD PRO A 2 -34.140 41.550 148.548 1.00 0.00 C ATOM 0 HA PRO A 2 -33.600 43.012 151.215 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.501 40.104 151.426 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.939 41.105 151.489 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.879 39.518 149.250 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -35.496 40.149 149.490 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.777 41.174 147.591 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -35.029 42.145 148.340 1.00 0.00 H new ATOM 21 N THR A 3 -31.579 42.544 152.485 1.00 0.00 N ATOM 22 CA THR A 3 -30.295 42.422 153.166 1.00 0.00 C ATOM 23 C THR A 3 -29.968 40.957 153.435 1.00 0.00 C ATOM 24 O THR A 3 -30.797 40.075 153.212 1.00 0.00 O ATOM 25 CB THR A 3 -30.330 43.191 154.489 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.094 43.016 155.168 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.472 42.663 155.359 1.00 0.00 C ATOM 0 H THR A 3 -32.264 43.124 152.969 1.00 0.00 H new ATOM 0 HA THR A 3 -29.522 42.842 152.522 1.00 0.00 H new ATOM 0 HB THR A 3 -30.489 44.251 154.290 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.113 43.509 156.015 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.496 43.212 156.301 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.419 42.797 154.837 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.316 41.603 155.560 1.00 0.00 H new ATOM 35 N THR A 4 -28.755 40.706 153.916 1.00 0.00 N ATOM 36 CA THR A 4 -28.329 39.342 154.212 1.00 0.00 C ATOM 37 C THR A 4 -28.688 38.968 155.646 1.00 0.00 C ATOM 38 O THR A 4 -27.816 38.858 156.507 1.00 0.00 O ATOM 39 CB THR A 4 -26.817 39.213 154.013 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.143 39.877 155.072 1.00 0.00 O ATOM 41 CG2 THR A 4 -26.420 39.843 152.677 1.00 0.00 C ATOM 0 H THR A 4 -28.054 41.422 154.108 1.00 0.00 H new ATOM 0 HA THR A 4 -28.845 38.664 153.532 1.00 0.00 H new ATOM 0 HB THR A 4 -26.539 38.159 154.011 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.356 39.437 155.922 1.00 0.00 H new ATOM 0 HG21 THR A 4 -25.343 39.750 152.537 1.00 0.00 H new ATOM 0 HG22 THR A 4 -26.937 39.331 151.865 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.697 40.897 152.675 1.00 0.00 H new ATOM 49 N THR A 5 -29.980 38.773 155.895 1.00 0.00 N ATOM 50 CA THR A 5 -30.444 38.411 157.229 1.00 0.00 C ATOM 51 C THR A 5 -30.294 36.910 157.460 1.00 0.00 C ATOM 52 O THR A 5 -29.878 36.474 158.533 1.00 0.00 O ATOM 53 CB THR A 5 -31.911 38.811 157.398 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.320 39.588 156.281 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.074 39.630 158.679 1.00 0.00 C ATOM 0 H THR A 5 -30.718 38.859 155.196 1.00 0.00 H new ATOM 0 HA THR A 5 -29.836 38.942 157.961 1.00 0.00 H new ATOM 0 HB THR A 5 -32.527 37.914 157.462 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.260 39.844 156.387 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.119 39.914 158.798 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.760 39.033 159.535 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.459 40.528 158.618 1.00 0.00 H new ATOM 63 N PRO A 6 -30.626 36.123 156.473 1.00 0.00 N ATOM 64 CA PRO A 6 -30.527 34.642 156.550 1.00 0.00 C ATOM 65 C PRO A 6 -29.083 34.158 156.430 1.00 0.00 C ATOM 66 O PRO A 6 -28.826 33.054 155.951 1.00 0.00 O ATOM 67 CB PRO A 6 -31.369 34.138 155.367 1.00 0.00 C ATOM 68 CG PRO A 6 -31.916 35.349 154.671 1.00 0.00 C ATOM 69 CD PRO A 6 -31.134 36.561 155.175 1.00 0.00 C ATOM 0 HA PRO A 6 -30.880 34.267 157.511 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -30.760 33.544 154.686 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -32.177 33.495 155.715 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -31.814 35.249 153.590 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -32.979 35.464 154.881 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -30.324 36.827 154.496 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.772 37.440 155.269 1.00 0.00 H new ATOM 77 N LEU A 7 -28.147 34.993 156.869 1.00 0.00 N ATOM 78 CA LEU A 7 -26.733 34.641 156.806 1.00 0.00 C ATOM 79 C LEU A 7 -26.019 35.060 158.087 1.00 0.00 C ATOM 80 O LEU A 7 -25.660 36.226 158.256 1.00 0.00 O ATOM 81 CB LEU A 7 -26.077 35.326 155.605 1.00 0.00 C ATOM 82 CG LEU A 7 -24.923 34.462 155.093 1.00 0.00 C ATOM 83 CD1 LEU A 7 -23.958 34.165 156.242 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.478 33.148 154.541 1.00 0.00 C ATOM 0 H LEU A 7 -28.340 35.911 157.269 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.651 33.560 156.696 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.811 35.478 154.814 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.709 36.311 155.891 1.00 0.00 H new ATOM 0 HG LEU A 7 -24.393 34.994 154.303 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -23.136 33.549 155.877 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -23.563 35.101 156.636 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.487 33.633 157.033 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.657 32.531 154.176 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.008 32.616 155.331 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.166 33.359 153.722 1.00 0.00 H new ATOM 96 N LYS A 8 -25.815 34.102 158.986 1.00 0.00 N ATOM 97 CA LYS A 8 -25.143 34.384 160.249 1.00 0.00 C ATOM 98 C LYS A 8 -25.852 35.511 160.994 1.00 0.00 C ATOM 99 O LYS A 8 -25.591 36.686 160.737 1.00 0.00 O ATOM 100 CB LYS A 8 -23.687 34.779 159.989 1.00 0.00 C ATOM 101 CG LYS A 8 -22.852 33.520 159.750 1.00 0.00 C ATOM 102 CD LYS A 8 -21.393 33.913 159.504 1.00 0.00 C ATOM 103 CE LYS A 8 -20.642 33.947 160.836 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.282 32.558 161.239 1.00 0.00 N ATOM 0 H LYS A 8 -26.103 33.131 158.865 1.00 0.00 H new ATOM 0 HA LYS A 8 -25.172 33.484 160.863 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.627 35.438 159.123 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.292 35.334 160.840 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.920 32.856 160.612 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.241 32.970 158.893 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.922 33.200 158.827 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.345 34.889 159.022 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.742 34.555 160.743 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.262 34.411 161.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.221 32.502 162.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.011 31.898 160.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.363 32.303 160.824 1.00 0.00 H new HETATM 118 N NH2 A 9 -26.739 35.221 161.906 1.00 0.00 N TER 121 NH2 A 9