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 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 5 THR OG1 : rot 42:sc= -0.237! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.437 42.302 147.221 1.00 0.00 C HETATM 2 O ACE A 1 -31.519 41.844 147.902 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.457 42.116 145.707 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.357 41.572 145.419 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.451 43.091 145.220 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.577 41.551 145.398 1.00 0.00 H new ATOM 7 N PRO A 2 -33.430 42.962 147.750 1.00 0.00 N ATOM 8 CA PRO A 2 -33.544 43.222 149.210 1.00 0.00 C ATOM 9 C PRO A 2 -33.228 41.979 150.039 1.00 0.00 C ATOM 10 O PRO A 2 -33.860 40.935 149.874 1.00 0.00 O ATOM 11 CB PRO A 2 -35.005 43.654 149.411 1.00 0.00 C ATOM 12 CG PRO A 2 -35.662 43.619 148.062 1.00 0.00 C ATOM 13 CD PRO A 2 -34.554 43.535 147.014 1.00 0.00 C ATOM 0 HA PRO A 2 -32.831 43.978 149.539 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -35.513 42.985 150.105 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -35.056 44.655 149.839 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -36.330 42.761 147.983 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -36.269 44.511 147.908 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.845 42.906 146.172 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.310 44.517 146.609 1.00 0.00 H new ATOM 21 N THR A 3 -32.248 42.101 150.928 1.00 0.00 N ATOM 22 CA THR A 3 -31.858 40.980 151.776 1.00 0.00 C ATOM 23 C THR A 3 -30.877 41.439 152.851 1.00 0.00 C ATOM 24 O THR A 3 -29.974 42.231 152.585 1.00 0.00 O ATOM 25 CB THR A 3 -31.212 39.883 150.928 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.905 38.768 151.753 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.928 40.417 150.291 1.00 0.00 C ATOM 0 H THR A 3 -31.713 42.956 151.080 1.00 0.00 H new ATOM 0 HA THR A 3 -32.752 40.585 152.259 1.00 0.00 H new ATOM 0 HB THR A 3 -31.903 39.576 150.143 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.493 38.064 151.211 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.469 39.634 149.687 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.164 41.272 149.658 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.235 40.725 151.073 1.00 0.00 H new ATOM 35 N THR A 4 -31.062 40.935 154.067 1.00 0.00 N ATOM 36 CA THR A 4 -30.188 41.300 155.176 1.00 0.00 C ATOM 37 C THR A 4 -30.099 40.160 156.186 1.00 0.00 C ATOM 38 O THR A 4 -30.298 38.996 155.841 1.00 0.00 O ATOM 39 CB THR A 4 -30.719 42.558 155.867 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.523 43.294 154.956 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.544 43.423 156.328 1.00 0.00 C ATOM 0 H THR A 4 -31.804 40.278 154.308 1.00 0.00 H new ATOM 0 HA THR A 4 -29.192 41.497 154.780 1.00 0.00 H new ATOM 0 HB THR A 4 -31.318 42.273 156.731 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.865 44.099 155.398 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.923 44.319 156.820 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.928 42.858 157.028 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.943 43.710 155.465 1.00 0.00 H new ATOM 49 N THR A 5 -29.799 40.505 157.434 1.00 0.00 N ATOM 50 CA THR A 5 -29.687 39.502 158.487 1.00 0.00 C ATOM 51 C THR A 5 -28.777 38.360 158.044 1.00 0.00 C ATOM 52 O THR A 5 -29.121 37.187 158.187 1.00 0.00 O ATOM 53 CB THR A 5 -31.071 38.950 158.832 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.794 38.704 157.633 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.829 39.966 159.688 1.00 0.00 C ATOM 0 H THR A 5 -29.630 41.463 157.739 1.00 0.00 H new ATOM 0 HA THR A 5 -29.255 39.975 159.369 1.00 0.00 H new ATOM 0 HB THR A 5 -30.963 38.019 159.388 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.201 38.290 156.972 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.815 39.572 159.933 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.274 40.153 160.607 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.939 40.898 159.134 1.00 0.00 H new ATOM 63 N PRO A 6 -27.631 38.688 157.513 1.00 0.00 N ATOM 64 CA PRO A 6 -26.644 37.683 157.034 1.00 0.00 C ATOM 65 C PRO A 6 -26.464 36.539 158.029 1.00 0.00 C ATOM 66 O PRO A 6 -25.782 36.687 159.043 1.00 0.00 O ATOM 67 CB PRO A 6 -25.337 38.476 156.874 1.00 0.00 C ATOM 68 CG PRO A 6 -25.632 39.893 157.270 1.00 0.00 C ATOM 69 CD PRO A 6 -27.151 40.052 157.310 1.00 0.00 C ATOM 0 HA PRO A 6 -26.969 37.211 156.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.552 38.056 157.502 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.981 38.429 155.845 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.197 40.117 158.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.192 40.590 156.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.464 40.712 158.119 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.535 40.479 156.383 1.00 0.00 H new ATOM 77 N LEU A 7 -27.079 35.400 157.731 1.00 0.00 N ATOM 78 CA LEU A 7 -26.980 34.238 158.605 1.00 0.00 C ATOM 79 C LEU A 7 -25.718 33.440 158.295 1.00 0.00 C ATOM 80 O LEU A 7 -25.283 33.371 157.146 1.00 0.00 O ATOM 81 CB LEU A 7 -28.209 33.344 158.428 1.00 0.00 C ATOM 82 CG LEU A 7 -28.270 32.841 156.984 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.855 31.369 156.939 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.698 32.984 156.456 1.00 0.00 C ATOM 0 H LEU A 7 -27.648 35.257 156.896 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.931 34.586 159.637 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.161 32.500 159.117 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -29.115 33.901 158.669 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.592 33.429 156.365 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.898 31.010 155.911 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.838 31.266 157.317 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.533 30.781 157.557 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.743 32.626 155.427 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.375 32.396 157.075 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.995 34.032 156.489 1.00 0.00 H new ATOM 96 N LYS A 8 -25.137 32.837 159.327 1.00 0.00 N ATOM 97 CA LYS A 8 -23.924 32.045 159.153 1.00 0.00 C ATOM 98 C LYS A 8 -24.271 30.621 158.730 1.00 0.00 C ATOM 99 O LYS A 8 -24.319 29.719 159.566 1.00 0.00 O ATOM 100 CB LYS A 8 -23.128 32.014 160.459 1.00 0.00 C ATOM 101 CG LYS A 8 -21.762 31.371 160.209 1.00 0.00 C ATOM 102 CD LYS A 8 -20.664 32.421 160.386 1.00 0.00 C ATOM 103 CE LYS A 8 -20.591 32.843 161.855 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.277 32.430 162.425 1.00 0.00 N ATOM 0 H LYS A 8 -25.483 32.881 160.286 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.320 32.506 158.372 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.001 33.026 160.844 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.674 31.451 161.217 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.605 30.545 160.902 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -21.723 30.955 159.202 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -19.704 32.016 160.065 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.870 33.288 159.758 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.714 33.923 161.941 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.404 32.384 162.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.226 32.716 163.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.178 31.397 162.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.509 32.888 161.894 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.518 30.365 157.475 1.00 0.00 N TER 121 NH2 A 9