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 Single : A 3 THR OG1 : rot -19:sc= 0.836 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0323 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.749 -10.006 -46.560 1.00 0.00 N ATOM 22 CA THR A 3 -29.629 -9.465 -47.590 1.00 0.00 C ATOM 23 C THR A 3 -30.358 -10.592 -48.315 1.00 0.00 C ATOM 24 O THR A 3 -31.584 -10.585 -48.417 1.00 0.00 O ATOM 25 CB THR A 3 -28.814 -8.649 -48.597 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.437 -8.963 -48.454 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.030 -7.157 -48.338 1.00 0.00 C ATOM 0 HA THR A 3 -30.366 -8.819 -47.112 1.00 0.00 H new ATOM 0 HB THR A 3 -29.138 -8.890 -49.609 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.284 -9.372 -47.577 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.450 -6.576 -49.055 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.088 -6.918 -48.448 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.706 -6.913 -47.326 1.00 0.00 H new ATOM 35 N THR A 4 -29.594 -11.558 -48.817 1.00 0.00 N ATOM 36 CA THR A 4 -30.181 -12.685 -49.530 1.00 0.00 C ATOM 37 C THR A 4 -29.316 -13.933 -49.375 1.00 0.00 C ATOM 38 O THR A 4 -28.363 -13.947 -48.596 1.00 0.00 O ATOM 39 CB THR A 4 -30.329 -12.344 -51.014 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.943 -10.992 -51.227 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.784 -12.534 -51.442 1.00 0.00 C ATOM 0 H THR A 4 -28.577 -11.583 -48.744 1.00 0.00 H new ATOM 0 HA THR A 4 -31.164 -12.886 -49.103 1.00 0.00 H new ATOM 0 HB THR A 4 -29.692 -13.003 -51.604 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.035 -10.771 -52.177 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.887 -12.290 -52.499 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.079 -13.570 -51.278 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.425 -11.877 -50.854 1.00 0.00 H new ATOM 49 N THR A 5 -29.653 -14.977 -50.127 1.00 0.00 N ATOM 50 CA THR A 5 -28.902 -16.226 -50.068 1.00 0.00 C ATOM 51 C THR A 5 -28.904 -16.921 -51.429 1.00 0.00 C ATOM 52 O THR A 5 -29.796 -16.699 -52.248 1.00 0.00 O ATOM 53 CB THR A 5 -29.504 -17.153 -49.010 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.901 -17.219 -49.208 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.234 -16.591 -47.612 1.00 0.00 C ATOM 0 H THR A 5 -30.436 -14.983 -50.780 1.00 0.00 H new ATOM 0 HA THR A 5 -27.872 -15.995 -49.797 1.00 0.00 H new ATOM 0 HB THR A 5 -29.056 -18.143 -49.097 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.299 -17.812 -48.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.665 -17.256 -46.863 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.159 -16.514 -47.452 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.686 -15.603 -47.524 1.00 0.00 H new ATOM 62 N PRO A 6 -27.922 -17.746 -51.678 1.00 0.00 N ATOM 63 CA PRO A 6 -27.791 -18.487 -52.963 1.00 0.00 C ATOM 64 C PRO A 6 -29.112 -19.112 -53.409 1.00 0.00 C ATOM 65 O PRO A 6 -29.659 -19.980 -52.728 1.00 0.00 O ATOM 66 CB PRO A 6 -26.749 -19.578 -52.675 1.00 0.00 C ATOM 67 CG PRO A 6 -26.332 -19.422 -51.243 1.00 0.00 C ATOM 68 CD PRO A 6 -26.828 -18.061 -50.762 1.00 0.00 C ATOM 0 HA PRO A 6 -27.498 -17.822 -53.775 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.170 -20.568 -52.848 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.891 -19.476 -53.339 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.754 -20.221 -50.633 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.248 -19.489 -51.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.171 -18.103 -49.728 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.040 -17.309 -50.806 1.00 0.00 H new ATOM 76 N LEU A 7 -29.613 -18.670 -54.557 1.00 0.00 N ATOM 77 CA LEU A 7 -30.870 -19.195 -55.080 1.00 0.00 C ATOM 78 C LEU A 7 -30.683 -20.615 -55.602 1.00 0.00 C ATOM 79 O LEU A 7 -29.570 -21.027 -55.930 1.00 0.00 O ATOM 80 CB LEU A 7 -31.386 -18.299 -56.209 1.00 0.00 C ATOM 81 CG LEU A 7 -30.288 -18.101 -57.254 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.887 -18.312 -58.654 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.724 -16.678 -57.124 1.00 0.00 C ATOM 0 H LEU A 7 -29.174 -17.957 -55.139 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.598 -19.210 -54.269 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.264 -18.750 -56.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.697 -17.335 -55.807 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.482 -18.818 -57.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.111 -18.173 -59.407 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.288 -19.323 -58.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.687 -17.590 -58.820 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.940 -16.528 -57.866 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.522 -15.954 -57.288 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.309 -16.541 -56.125 1.00 0.00 H new