USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 hydrogens (0 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= -0.0768 USER MOD Single : A 4 THR OG1 : rot 32:sc= 0.19 USER MOD Single : A 5 THR OG1 : rot 10:sc= 0.949 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -33.360 43.176 151.002 1.00 0.00 N ATOM 22 CA THR A 3 -32.855 42.752 152.303 1.00 0.00 C ATOM 23 C THR A 3 -32.367 41.308 152.244 1.00 0.00 C ATOM 24 O THR A 3 -32.716 40.561 151.329 1.00 0.00 O ATOM 25 CB THR A 3 -33.956 42.879 153.358 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.426 42.545 154.634 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.104 41.927 153.016 1.00 0.00 C ATOM 0 HA THR A 3 -32.018 43.395 152.574 1.00 0.00 H new ATOM 0 HB THR A 3 -34.329 43.903 153.375 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.129 42.627 155.312 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.888 42.018 153.768 1.00 0.00 H new ATOM 0 HG22 THR A 3 -35.509 42.182 152.037 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.734 40.902 153.000 1.00 0.00 H new ATOM 35 N THR A 4 -31.558 40.921 153.224 1.00 0.00 N ATOM 36 CA THR A 4 -31.029 39.562 153.274 1.00 0.00 C ATOM 37 C THR A 4 -30.774 39.139 154.717 1.00 0.00 C ATOM 38 O THR A 4 -30.136 39.861 155.482 1.00 0.00 O ATOM 39 CB THR A 4 -29.724 39.482 152.478 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.797 40.426 152.995 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.002 39.790 151.006 1.00 0.00 C ATOM 0 H THR A 4 -31.256 41.524 153.989 1.00 0.00 H new ATOM 0 HA THR A 4 -31.765 38.888 152.835 1.00 0.00 H new ATOM 0 HB THR A 4 -29.307 38.479 152.564 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.945 40.536 153.958 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.072 39.733 150.440 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.713 39.064 150.610 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.420 40.793 150.917 1.00 0.00 H new ATOM 49 N THR A 5 -31.277 37.963 155.080 1.00 0.00 N ATOM 50 CA THR A 5 -31.097 37.452 156.435 1.00 0.00 C ATOM 51 C THR A 5 -29.736 36.781 156.578 1.00 0.00 C ATOM 52 O THR A 5 -29.460 35.768 155.935 1.00 0.00 O ATOM 53 CB THR A 5 -32.203 36.447 156.764 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.935 35.219 156.102 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.552 36.996 156.298 1.00 0.00 C ATOM 0 H THR A 5 -31.808 37.350 154.461 1.00 0.00 H new ATOM 0 HA THR A 5 -31.150 38.290 157.130 1.00 0.00 H new ATOM 0 HB THR A 5 -32.235 36.282 157.841 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.034 35.245 155.717 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.338 36.278 156.533 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.757 37.938 156.807 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.524 37.163 155.221 1.00 0.00 H new ATOM 63 N PRO A 6 -28.889 37.328 157.407 1.00 0.00 N ATOM 64 CA PRO A 6 -27.531 36.778 157.659 1.00 0.00 C ATOM 65 C PRO A 6 -27.571 35.535 158.544 1.00 0.00 C ATOM 66 O PRO A 6 -28.351 35.463 159.493 1.00 0.00 O ATOM 67 CB PRO A 6 -26.777 37.921 158.358 1.00 0.00 C ATOM 68 CG PRO A 6 -27.734 39.071 158.472 1.00 0.00 C ATOM 69 CD PRO A 6 -29.136 38.533 158.197 1.00 0.00 C ATOM 0 HA PRO A 6 -27.051 36.458 156.734 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.430 37.609 159.343 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.895 38.208 157.786 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.682 39.515 159.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.478 39.855 157.759 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.667 38.305 159.121 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.743 39.254 157.650 1.00 0.00 H new ATOM 77 N LEU A 7 -26.726 34.560 158.226 1.00 0.00 N ATOM 78 CA LEU A 7 -26.675 33.325 158.999 1.00 0.00 C ATOM 79 C LEU A 7 -25.492 33.345 159.962 1.00 0.00 C ATOM 80 O LEU A 7 -25.671 33.376 161.179 1.00 0.00 O ATOM 81 CB LEU A 7 -26.550 32.125 158.058 1.00 0.00 C ATOM 82 CG LEU A 7 -26.531 30.834 158.877 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.578 29.863 158.326 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.145 30.192 158.786 1.00 0.00 C ATOM 0 H LEU A 7 -26.072 34.600 157.444 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.596 33.240 159.575 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.384 32.111 157.357 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.638 32.207 157.467 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.759 31.062 159.918 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.564 28.943 158.910 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.566 30.319 158.390 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.350 29.635 157.285 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -25.131 29.272 159.370 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -24.917 29.965 157.745 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.398 30.882 159.179 1.00 0.00 H new