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 30:sc= 0.4 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.869 -72.486 -37.254 1.00 0.00 N ATOM 35 CA THR A 4 -54.353 -72.746 -35.915 1.00 0.00 C ATOM 36 C THR A 4 -55.498 -73.005 -34.941 1.00 0.00 C ATOM 37 O THR A 4 -56.044 -72.074 -34.348 1.00 0.00 O ATOM 38 CB THR A 4 -53.530 -71.550 -35.432 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.672 -71.114 -36.478 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.692 -71.960 -34.220 1.00 0.00 C ATOM 0 HA THR A 4 -53.718 -73.631 -35.955 1.00 0.00 H new ATOM 0 HB THR A 4 -54.200 -70.738 -35.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.092 -71.300 -37.344 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.106 -71.107 -33.877 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.351 -72.294 -33.418 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.021 -72.772 -34.500 1.00 0.00 H new ATOM 48 N THR A 5 -55.854 -74.275 -34.780 1.00 0.00 N ATOM 49 CA THR A 5 -56.936 -74.644 -33.874 1.00 0.00 C ATOM 50 C THR A 5 -56.443 -74.663 -32.430 1.00 0.00 C ATOM 51 O THR A 5 -55.253 -74.842 -32.171 1.00 0.00 O ATOM 52 CB THR A 5 -57.480 -76.026 -34.248 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.450 -76.789 -34.859 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.650 -75.870 -35.220 1.00 0.00 C ATOM 0 H THR A 5 -55.414 -75.060 -35.260 1.00 0.00 H new ATOM 0 HA THR A 5 -57.730 -73.903 -33.965 1.00 0.00 H new ATOM 0 HB THR A 5 -57.825 -76.537 -33.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.796 -77.674 -35.097 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.036 -76.854 -35.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.440 -75.285 -34.748 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.309 -75.359 -36.121 1.00 0.00 H new ATOM 62 N PRO A 6 -57.337 -74.481 -31.497 1.00 0.00 N ATOM 63 CA PRO A 6 -57.003 -74.469 -30.047 1.00 0.00 C ATOM 64 C PRO A 6 -56.059 -75.606 -29.668 1.00 0.00 C ATOM 65 O PRO A 6 -55.850 -76.538 -30.445 1.00 0.00 O ATOM 66 CB PRO A 6 -58.360 -74.628 -29.340 1.00 0.00 C ATOM 67 CG PRO A 6 -59.404 -74.727 -30.413 1.00 0.00 C ATOM 68 CD PRO A 6 -58.766 -74.268 -31.722 1.00 0.00 C ATOM 0 HA PRO A 6 -56.482 -73.555 -29.763 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.366 -75.519 -28.713 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.557 -73.777 -28.687 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.766 -75.751 -30.502 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.265 -74.105 -30.168 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.130 -74.847 -32.571 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.988 -73.222 -31.932 1.00 0.00 H new ATOM 76 N LEU A 7 -55.491 -75.523 -28.469 1.00 0.00 N ATOM 77 CA LEU A 7 -54.570 -76.551 -27.997 1.00 0.00 C ATOM 78 C LEU A 7 -55.335 -77.797 -27.567 1.00 0.00 C ATOM 79 O LEU A 7 -55.007 -78.911 -27.977 1.00 0.00 O ATOM 80 CB LEU A 7 -53.752 -76.018 -26.819 1.00 0.00 C ATOM 81 CG LEU A 7 -52.814 -74.913 -27.307 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.630 -73.874 -26.200 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.456 -75.521 -27.664 1.00 0.00 C ATOM 0 H LEU A 7 -55.651 -74.760 -27.811 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.899 -76.815 -28.814 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.417 -75.631 -26.047 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.176 -76.826 -26.368 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.243 -74.434 -28.187 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.961 -73.086 -26.548 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.597 -73.442 -25.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.200 -74.352 -25.320 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.786 -74.735 -28.012 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.028 -75.999 -26.783 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.585 -76.263 -28.452 1.00 0.00 H new