USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 32 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 4 THR OG1 : rot -29:sc= 0.784 USER MOD Single : A 5 THR OG1 : rot -70:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.661 -72.305 -36.901 1.00 0.00 N ATOM 35 CA THR A 4 -55.392 -72.255 -35.468 1.00 0.00 C ATOM 36 C THR A 4 -56.558 -72.847 -34.684 1.00 0.00 C ATOM 37 O THR A 4 -57.686 -72.361 -34.769 1.00 0.00 O ATOM 38 CB THR A 4 -55.161 -70.807 -35.030 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.800 -69.929 -35.947 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.661 -70.514 -35.002 1.00 0.00 C ATOM 0 HA THR A 4 -54.497 -72.842 -35.264 1.00 0.00 H new ATOM 0 HB THR A 4 -55.577 -70.658 -34.033 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.836 -70.349 -36.832 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.498 -69.482 -34.690 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.172 -71.188 -34.299 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.243 -70.663 -35.997 1.00 0.00 H new ATOM 48 N THR A 5 -56.278 -73.899 -33.921 1.00 0.00 N ATOM 49 CA THR A 5 -57.313 -74.548 -33.125 1.00 0.00 C ATOM 50 C THR A 5 -56.687 -75.374 -32.005 1.00 0.00 C ATOM 51 O THR A 5 -56.656 -76.602 -32.066 1.00 0.00 O ATOM 52 CB THR A 5 -58.163 -75.456 -34.016 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.792 -76.448 -33.215 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.274 -76.130 -35.060 1.00 0.00 C ATOM 0 H THR A 5 -55.351 -74.317 -33.837 1.00 0.00 H new ATOM 0 HA THR A 5 -57.944 -73.777 -32.684 1.00 0.00 H new ATOM 0 HB THR A 5 -58.923 -74.860 -34.522 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.118 -77.080 -32.888 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.882 -76.776 -35.693 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.793 -75.369 -35.674 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.512 -76.727 -34.558 1.00 0.00 H new ATOM 62 N PRO A 6 -56.193 -74.717 -30.990 1.00 0.00 N ATOM 63 CA PRO A 6 -55.553 -75.386 -29.826 1.00 0.00 C ATOM 64 C PRO A 6 -56.583 -76.020 -28.895 1.00 0.00 C ATOM 65 O PRO A 6 -57.309 -75.320 -28.188 1.00 0.00 O ATOM 66 CB PRO A 6 -54.789 -74.261 -29.109 1.00 0.00 C ATOM 67 CG PRO A 6 -55.020 -73.004 -29.895 1.00 0.00 C ATOM 68 CD PRO A 6 -56.188 -73.264 -30.843 1.00 0.00 C ATOM 0 HA PRO A 6 -54.904 -76.204 -30.139 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.144 -74.146 -28.085 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.725 -74.491 -29.054 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.245 -72.171 -29.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.125 -72.732 -30.455 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.129 -72.899 -30.430 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.046 -72.764 -31.801 1.00 0.00 H new ATOM 76 N LEU A 7 -56.641 -77.347 -28.899 1.00 0.00 N ATOM 77 CA LEU A 7 -57.586 -78.065 -28.050 1.00 0.00 C ATOM 78 C LEU A 7 -57.105 -78.074 -26.603 1.00 0.00 C ATOM 79 O LEU A 7 -57.192 -79.093 -25.917 1.00 0.00 O ATOM 80 CB LEU A 7 -57.746 -79.502 -28.546 1.00 0.00 C ATOM 81 CG LEU A 7 -59.079 -80.068 -28.054 1.00 0.00 C ATOM 82 CD1 LEU A 7 -60.161 -79.811 -29.103 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.939 -81.575 -27.824 1.00 0.00 C ATOM 0 H LEU A 7 -56.049 -77.945 -29.476 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.549 -77.556 -28.098 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.708 -79.528 -29.635 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.922 -80.117 -28.183 1.00 0.00 H new ATOM 0 HG LEU A 7 -59.357 -79.582 -27.119 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.111 -80.214 -28.752 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.261 -78.738 -29.267 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.884 -80.297 -30.038 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.889 -81.979 -27.473 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.661 -82.061 -28.759 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.168 -81.759 -27.076 1.00 0.00 H new