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= -1.52! USER MOD Single : A 4 THR OG1 : rot 68:sc= 0.967 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.679 42.116 151.934 1.00 0.00 N ATOM 22 CA THR A 3 -30.309 42.602 151.822 1.00 0.00 C ATOM 23 C THR A 3 -29.380 41.483 151.360 1.00 0.00 C ATOM 24 O THR A 3 -29.618 40.850 150.332 1.00 0.00 O ATOM 25 CB THR A 3 -29.832 43.139 153.174 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.465 43.518 153.075 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.988 42.054 154.239 1.00 0.00 C ATOM 0 HA THR A 3 -30.287 43.405 151.085 1.00 0.00 H new ATOM 0 HB THR A 3 -30.430 44.006 153.453 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.158 43.864 153.939 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.648 42.437 155.201 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.036 41.765 154.313 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.391 41.185 153.963 1.00 0.00 H new ATOM 35 N THR A 4 -28.321 41.246 152.128 1.00 0.00 N ATOM 36 CA THR A 4 -27.360 40.203 151.786 1.00 0.00 C ATOM 37 C THR A 4 -27.775 38.871 152.403 1.00 0.00 C ATOM 38 O THR A 4 -26.960 37.957 152.539 1.00 0.00 O ATOM 39 CB THR A 4 -25.968 40.589 152.288 1.00 0.00 C ATOM 40 OG1 THR A 4 -25.686 39.880 153.488 1.00 0.00 O ATOM 41 CG2 THR A 4 -25.921 42.093 152.560 1.00 0.00 C ATOM 0 H THR A 4 -28.107 41.757 152.984 1.00 0.00 H new ATOM 0 HA THR A 4 -27.337 40.097 150.701 1.00 0.00 H new ATOM 0 HB THR A 4 -25.225 40.335 151.532 1.00 0.00 H new ATOM 0 HG1 THR A 4 -25.590 38.925 153.289 1.00 0.00 H new ATOM 0 HG21 THR A 4 -24.929 42.367 152.918 1.00 0.00 H new ATOM 0 HG22 THR A 4 -26.138 42.636 151.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.663 42.349 153.316 1.00 0.00 H new ATOM 49 N THR A 5 -29.047 38.767 152.776 1.00 0.00 N ATOM 50 CA THR A 5 -29.559 37.541 153.377 1.00 0.00 C ATOM 51 C THR A 5 -28.624 37.054 154.481 1.00 0.00 C ATOM 52 O THR A 5 -27.882 36.089 154.302 1.00 0.00 O ATOM 53 CB THR A 5 -29.698 36.454 152.310 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.454 36.961 151.218 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.409 35.238 152.904 1.00 0.00 C ATOM 0 H THR A 5 -29.737 39.511 152.674 1.00 0.00 H new ATOM 0 HA THR A 5 -30.537 37.753 153.810 1.00 0.00 H new ATOM 0 HB THR A 5 -28.708 36.157 151.963 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.543 36.267 150.532 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.507 34.465 152.142 1.00 0.00 H new ATOM 0 HG22 THR A 5 -29.829 34.850 153.741 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.399 35.530 153.253 1.00 0.00 H new ATOM 63 N PRO A 6 -28.652 37.707 155.611 1.00 0.00 N ATOM 64 CA PRO A 6 -27.801 37.347 156.777 1.00 0.00 C ATOM 65 C PRO A 6 -28.315 36.104 157.499 1.00 0.00 C ATOM 66 O PRO A 6 -29.520 35.855 157.543 1.00 0.00 O ATOM 67 CB PRO A 6 -27.867 38.578 157.695 1.00 0.00 C ATOM 68 CG PRO A 6 -28.747 39.585 157.016 1.00 0.00 C ATOM 69 CD PRO A 6 -29.501 38.861 155.902 1.00 0.00 C ATOM 0 HA PRO A 6 -26.784 37.103 156.471 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.270 38.310 158.671 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.871 38.987 157.863 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -29.445 40.025 157.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.151 40.401 156.608 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -30.497 38.556 156.224 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.630 39.496 155.026 1.00 0.00 H new ATOM 77 N LEU A 7 -27.394 35.331 158.062 1.00 0.00 N ATOM 78 CA LEU A 7 -27.766 34.116 158.780 1.00 0.00 C ATOM 79 C LEU A 7 -26.941 33.973 160.054 1.00 0.00 C ATOM 80 O LEU A 7 -27.210 33.107 160.887 1.00 0.00 O ATOM 81 CB LEU A 7 -27.545 32.893 157.887 1.00 0.00 C ATOM 82 CG LEU A 7 -28.892 32.244 157.568 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.692 31.129 156.541 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.490 31.656 158.848 1.00 0.00 C ATOM 0 H LEU A 7 -26.392 35.521 158.037 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.820 34.184 159.049 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.044 33.188 156.965 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.894 32.177 158.388 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.569 32.995 157.161 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.653 30.667 156.314 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.266 31.547 155.629 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.015 30.378 156.947 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.450 31.193 158.622 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.812 30.905 159.255 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.634 32.450 159.581 1.00 0.00 H new