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 39:sc= 0.49 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0973 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -53.896 -72.351 -36.656 1.00 0.00 N ATOM 35 CA THR A 4 -53.655 -73.056 -35.401 1.00 0.00 C ATOM 36 C THR A 4 -54.957 -73.614 -34.835 1.00 0.00 C ATOM 37 O THR A 4 -55.848 -72.860 -34.445 1.00 0.00 O ATOM 38 CB THR A 4 -53.018 -72.106 -34.384 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.808 -70.931 -34.275 1.00 0.00 O ATOM 40 CG2 THR A 4 -51.608 -71.735 -34.845 1.00 0.00 C ATOM 0 HA THR A 4 -52.977 -73.886 -35.599 1.00 0.00 H new ATOM 0 HB THR A 4 -52.963 -72.597 -33.412 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.758 -71.171 -34.312 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.155 -71.058 -34.121 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.003 -72.638 -34.927 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.660 -71.244 -35.817 1.00 0.00 H new ATOM 48 N THR A 5 -55.059 -74.938 -34.791 1.00 0.00 N ATOM 49 CA THR A 5 -56.257 -75.586 -34.268 1.00 0.00 C ATOM 50 C THR A 5 -56.238 -75.597 -32.744 1.00 0.00 C ATOM 51 O THR A 5 -55.176 -75.549 -32.124 1.00 0.00 O ATOM 52 CB THR A 5 -56.346 -77.022 -34.789 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.035 -77.523 -35.017 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.138 -77.043 -36.097 1.00 0.00 C ATOM 0 H THR A 5 -54.333 -75.580 -35.109 1.00 0.00 H new ATOM 0 HA THR A 5 -57.127 -75.023 -34.606 1.00 0.00 H new ATOM 0 HB THR A 5 -56.851 -77.647 -34.052 1.00 0.00 H new ATOM 0 HG1 THR A 5 -55.090 -78.443 -35.349 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.201 -78.066 -36.468 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.142 -76.658 -35.920 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.636 -76.419 -36.837 1.00 0.00 H new ATOM 62 N PRO A 6 -57.393 -75.657 -32.139 1.00 0.00 N ATOM 63 CA PRO A 6 -57.532 -75.670 -30.659 1.00 0.00 C ATOM 64 C PRO A 6 -56.544 -76.628 -29.998 1.00 0.00 C ATOM 65 O PRO A 6 -55.805 -77.339 -30.679 1.00 0.00 O ATOM 66 CB PRO A 6 -58.979 -76.127 -30.412 1.00 0.00 C ATOM 67 CG PRO A 6 -59.602 -76.360 -31.756 1.00 0.00 C ATOM 68 CD PRO A 6 -58.694 -75.720 -32.804 1.00 0.00 C ATOM 0 HA PRO A 6 -57.318 -74.691 -30.230 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.999 -77.039 -29.815 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.533 -75.370 -29.856 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.713 -77.427 -31.946 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.600 -75.923 -31.796 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.650 -76.317 -33.715 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.047 -74.729 -33.089 1.00 0.00 H new ATOM 76 N LEU A 7 -56.536 -76.640 -28.669 1.00 0.00 N ATOM 77 CA LEU A 7 -55.633 -77.513 -27.928 1.00 0.00 C ATOM 78 C LEU A 7 -56.079 -77.638 -26.475 1.00 0.00 C ATOM 79 O LEU A 7 -56.134 -78.739 -25.925 1.00 0.00 O ATOM 80 CB LEU A 7 -54.209 -76.958 -27.982 1.00 0.00 C ATOM 81 CG LEU A 7 -53.287 -77.981 -28.648 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.885 -77.386 -28.796 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.216 -79.241 -27.783 1.00 0.00 C ATOM 0 H LEU A 7 -57.140 -76.060 -28.087 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.655 -78.501 -28.388 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.193 -76.021 -28.539 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.856 -76.736 -26.975 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.679 -78.236 -29.633 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.228 -78.115 -29.271 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.934 -76.488 -29.411 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.492 -77.131 -27.812 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.559 -79.971 -28.256 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.824 -78.985 -26.799 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.214 -79.666 -27.677 1.00 0.00 H new