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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 51:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.465 -71.980 -36.886 1.00 0.00 N ATOM 35 CA THR A 4 -54.081 -72.418 -35.548 1.00 0.00 C ATOM 36 C THR A 4 -55.091 -73.421 -35.002 1.00 0.00 C ATOM 37 O THR A 4 -56.297 -73.177 -35.021 1.00 0.00 O ATOM 38 CB THR A 4 -53.996 -71.212 -34.609 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.049 -71.661 -33.262 1.00 0.00 O ATOM 40 CG2 THR A 4 -55.166 -70.267 -34.881 1.00 0.00 C ATOM 0 HA THR A 4 -53.105 -72.900 -35.609 1.00 0.00 H new ATOM 0 HB THR A 4 -53.059 -70.682 -34.780 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.993 -70.891 -32.658 1.00 0.00 H new ATOM 0 HG21 THR A 4 -55.104 -69.409 -34.212 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.124 -69.924 -35.915 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.106 -70.793 -34.711 1.00 0.00 H new ATOM 48 N THR A 5 -54.589 -74.552 -34.515 1.00 0.00 N ATOM 49 CA THR A 5 -55.458 -75.587 -33.965 1.00 0.00 C ATOM 50 C THR A 5 -55.880 -75.232 -32.543 1.00 0.00 C ATOM 51 O THR A 5 -55.190 -74.489 -31.846 1.00 0.00 O ATOM 52 CB THR A 5 -54.730 -76.933 -33.963 1.00 0.00 C ATOM 53 OG1 THR A 5 -53.331 -76.712 -33.859 1.00 0.00 O ATOM 54 CG2 THR A 5 -55.035 -77.682 -35.260 1.00 0.00 C ATOM 0 H THR A 5 -53.594 -74.774 -34.490 1.00 0.00 H new ATOM 0 HA THR A 5 -56.349 -75.657 -34.589 1.00 0.00 H new ATOM 0 HB THR A 5 -55.068 -77.528 -33.115 1.00 0.00 H new ATOM 0 HG1 THR A 5 -53.150 -76.111 -33.106 1.00 0.00 H new ATOM 0 HG21 THR A 5 -54.516 -78.640 -35.257 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.109 -77.851 -35.339 1.00 0.00 H new ATOM 0 HG23 THR A 5 -54.698 -77.089 -36.110 1.00 0.00 H new ATOM 62 N PRO A 6 -56.996 -75.751 -32.110 1.00 0.00 N ATOM 63 CA PRO A 6 -57.536 -75.491 -30.748 1.00 0.00 C ATOM 64 C PRO A 6 -56.453 -75.584 -29.676 1.00 0.00 C ATOM 65 O PRO A 6 -55.349 -76.062 -29.936 1.00 0.00 O ATOM 66 CB PRO A 6 -58.601 -76.580 -30.543 1.00 0.00 C ATOM 67 CG PRO A 6 -58.621 -77.414 -31.790 1.00 0.00 C ATOM 68 CD PRO A 6 -57.868 -76.644 -32.871 1.00 0.00 C ATOM 0 HA PRO A 6 -57.941 -74.483 -30.663 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.364 -77.193 -29.673 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.579 -76.134 -30.362 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.152 -78.381 -31.611 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.646 -77.610 -32.103 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.295 -77.312 -33.514 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.549 -76.087 -33.515 1.00 0.00 H new ATOM 76 N LEU A 7 -56.777 -75.124 -28.473 1.00 0.00 N ATOM 77 CA LEU A 7 -55.824 -75.160 -27.370 1.00 0.00 C ATOM 78 C LEU A 7 -55.702 -76.575 -26.813 1.00 0.00 C ATOM 79 O LEU A 7 -54.797 -77.322 -27.185 1.00 0.00 O ATOM 80 CB LEU A 7 -56.275 -74.210 -26.258 1.00 0.00 C ATOM 81 CG LEU A 7 -56.009 -72.766 -26.682 1.00 0.00 C ATOM 82 CD1 LEU A 7 -56.779 -72.459 -27.967 1.00 0.00 C ATOM 83 CD2 LEU A 7 -56.471 -71.816 -25.574 1.00 0.00 C ATOM 0 H LEU A 7 -57.685 -74.724 -28.237 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.851 -74.844 -27.746 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.336 -74.350 -26.053 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.740 -74.434 -25.335 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.942 -72.631 -26.857 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -56.588 -71.429 -28.268 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -56.452 -73.135 -28.757 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.846 -72.594 -27.793 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -56.282 -70.786 -25.876 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.538 -71.953 -25.399 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.923 -72.032 -24.657 1.00 0.00 H new