USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 Set 1.1: A 3 THR OG1 : rot -145:sc= 0.277 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.511 -9.787 -46.183 1.00 0.00 N ATOM 22 CA THR A 3 -27.923 -10.128 -47.473 1.00 0.00 C ATOM 23 C THR A 3 -28.817 -11.104 -48.230 1.00 0.00 C ATOM 24 O THR A 3 -30.033 -10.923 -48.295 1.00 0.00 O ATOM 25 CB THR A 3 -26.540 -10.753 -47.268 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.969 -11.059 -48.532 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.675 -12.034 -46.443 1.00 0.00 C ATOM 0 HA THR A 3 -27.826 -9.214 -48.059 1.00 0.00 H new ATOM 0 HB THR A 3 -25.897 -10.049 -46.739 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.439 -11.880 -48.461 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.690 -12.478 -46.297 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.114 -11.798 -45.473 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.317 -12.740 -46.969 1.00 0.00 H new ATOM 35 N THR A 4 -28.207 -12.139 -48.800 1.00 0.00 N ATOM 36 CA THR A 4 -28.960 -13.138 -49.549 1.00 0.00 C ATOM 37 C THR A 4 -28.268 -14.495 -49.477 1.00 0.00 C ATOM 38 O THR A 4 -27.253 -14.650 -48.798 1.00 0.00 O ATOM 39 CB THR A 4 -29.089 -12.705 -51.011 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.142 -11.683 -51.287 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.501 -12.177 -51.267 1.00 0.00 C ATOM 0 H THR A 4 -27.202 -12.307 -48.758 1.00 0.00 H new ATOM 0 HA THR A 4 -29.953 -13.226 -49.107 1.00 0.00 H new ATOM 0 HB THR A 4 -28.900 -13.560 -51.660 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.223 -11.406 -52.224 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.591 -11.869 -52.309 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.227 -12.963 -51.057 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.693 -11.322 -50.618 1.00 0.00 H new ATOM 49 N THR A 5 -28.824 -15.475 -50.182 1.00 0.00 N ATOM 50 CA THR A 5 -28.252 -16.817 -50.189 1.00 0.00 C ATOM 51 C THR A 5 -28.496 -17.496 -51.532 1.00 0.00 C ATOM 52 O THR A 5 -29.430 -17.149 -52.256 1.00 0.00 O ATOM 53 CB THR A 5 -28.875 -17.656 -49.070 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.276 -17.499 -49.117 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.368 -17.166 -47.712 1.00 0.00 C ATOM 0 H THR A 5 -29.663 -15.367 -50.752 1.00 0.00 H new ATOM 0 HA THR A 5 -27.177 -16.735 -50.026 1.00 0.00 H new ATOM 0 HB THR A 5 -28.602 -18.703 -49.202 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.689 -18.033 -48.406 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.814 -17.766 -46.919 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.283 -17.262 -47.673 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.645 -16.121 -47.576 1.00 0.00 H new ATOM 62 N PRO A 6 -27.674 -18.451 -51.871 1.00 0.00 N ATOM 63 CA PRO A 6 -27.786 -19.201 -53.151 1.00 0.00 C ATOM 64 C PRO A 6 -29.227 -19.605 -53.454 1.00 0.00 C ATOM 65 O PRO A 6 -29.768 -20.522 -52.836 1.00 0.00 O ATOM 66 CB PRO A 6 -26.904 -20.443 -52.947 1.00 0.00 C ATOM 67 CG PRO A 6 -26.331 -20.351 -51.563 1.00 0.00 C ATOM 68 CD PRO A 6 -26.547 -18.922 -51.070 1.00 0.00 C ATOM 0 HA PRO A 6 -27.471 -18.594 -54.000 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.490 -21.355 -53.062 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.109 -20.478 -53.692 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.819 -21.064 -50.898 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.269 -20.597 -51.571 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.773 -18.895 -50.004 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.661 -18.306 -51.223 1.00 0.00 H new ATOM 76 N LEU A 7 -29.842 -18.912 -54.408 1.00 0.00 N ATOM 77 CA LEU A 7 -31.221 -19.206 -54.781 1.00 0.00 C ATOM 78 C LEU A 7 -31.299 -20.519 -55.552 1.00 0.00 C ATOM 79 O LEU A 7 -30.276 -21.114 -55.892 1.00 0.00 O ATOM 80 CB LEU A 7 -31.781 -18.072 -55.642 1.00 0.00 C ATOM 81 CG LEU A 7 -31.046 -18.037 -56.982 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.948 -18.609 -58.076 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.684 -16.590 -57.325 1.00 0.00 C ATOM 0 H LEU A 7 -29.412 -18.150 -54.932 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.813 -19.297 -53.870 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.849 -18.218 -55.805 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.665 -17.119 -55.127 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.137 -18.635 -56.913 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.423 -18.583 -59.031 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.207 -19.639 -57.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.858 -18.013 -58.146 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.160 -16.563 -58.280 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.594 -15.994 -57.393 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.040 -16.182 -56.546 1.00 0.00 H new