USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 -26:sc= 0.821 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0412 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.408 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.942 41.644 151.464 1.00 0.00 N ATOM 22 CA THR A 3 -32.192 41.100 152.793 1.00 0.00 C ATOM 23 C THR A 3 -31.794 39.628 152.853 1.00 0.00 C ATOM 24 O THR A 3 -32.614 38.743 152.610 1.00 0.00 O ATOM 25 CB THR A 3 -33.673 41.245 153.148 1.00 0.00 C ATOM 26 OG1 THR A 3 -34.426 41.428 151.957 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.864 42.451 154.067 1.00 0.00 C ATOM 0 HA THR A 3 -31.591 41.657 153.512 1.00 0.00 H new ATOM 0 HB THR A 3 -34.015 40.346 153.660 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.856 41.829 151.268 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.920 42.553 154.319 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.285 42.308 154.980 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.524 43.353 153.559 1.00 0.00 H new ATOM 35 N THR A 4 -30.529 39.375 153.178 1.00 0.00 N ATOM 36 CA THR A 4 -30.034 38.006 153.266 1.00 0.00 C ATOM 37 C THR A 4 -30.232 37.455 154.675 1.00 0.00 C ATOM 38 O THR A 4 -29.513 36.553 155.106 1.00 0.00 O ATOM 39 CB THR A 4 -28.548 37.964 152.905 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.887 39.074 153.496 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.389 38.023 151.384 1.00 0.00 C ATOM 0 H THR A 4 -29.834 40.093 153.383 1.00 0.00 H new ATOM 0 HA THR A 4 -30.596 37.390 152.564 1.00 0.00 H new ATOM 0 HB THR A 4 -28.109 37.039 153.278 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.935 39.047 153.267 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.330 37.993 151.127 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.896 37.171 150.932 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.827 38.947 151.008 1.00 0.00 H new ATOM 49 N THR A 5 -31.212 38.001 155.386 1.00 0.00 N ATOM 50 CA THR A 5 -31.495 37.556 156.746 1.00 0.00 C ATOM 51 C THR A 5 -30.211 37.488 157.566 1.00 0.00 C ATOM 52 O THR A 5 -29.122 37.757 157.058 1.00 0.00 O ATOM 53 CB THR A 5 -32.158 36.177 156.718 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.205 35.188 157.081 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.684 35.891 155.310 1.00 0.00 C ATOM 0 H THR A 5 -31.820 38.747 155.047 1.00 0.00 H new ATOM 0 HA THR A 5 -32.171 38.275 157.209 1.00 0.00 H new ATOM 0 HB THR A 5 -32.988 36.157 157.424 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.628 34.304 157.065 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.156 34.909 155.291 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.415 36.651 155.033 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.856 35.910 154.601 1.00 0.00 H new ATOM 63 N PRO A 6 -30.324 37.136 158.817 1.00 0.00 N ATOM 64 CA PRO A 6 -29.160 37.021 159.736 1.00 0.00 C ATOM 65 C PRO A 6 -28.345 35.758 159.469 1.00 0.00 C ATOM 66 O PRO A 6 -27.717 35.210 160.376 1.00 0.00 O ATOM 67 CB PRO A 6 -29.782 36.981 161.141 1.00 0.00 C ATOM 68 CG PRO A 6 -31.269 37.079 160.965 1.00 0.00 C ATOM 69 CD PRO A 6 -31.578 36.808 159.495 1.00 0.00 C ATOM 0 HA PRO A 6 -28.463 37.849 159.606 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -29.514 36.058 161.655 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.411 37.805 161.751 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -31.779 36.357 161.603 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -31.625 38.068 161.255 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -31.864 35.769 159.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -32.401 37.426 159.137 1.00 0.00 H new ATOM 77 N LEU A 7 -28.357 35.304 158.221 1.00 0.00 N ATOM 78 CA LEU A 7 -27.615 34.105 157.846 1.00 0.00 C ATOM 79 C LEU A 7 -26.240 34.101 158.504 1.00 0.00 C ATOM 80 O LEU A 7 -25.946 33.252 159.347 1.00 0.00 O ATOM 81 CB LEU A 7 -27.457 34.043 156.326 1.00 0.00 C ATOM 82 CG LEU A 7 -27.405 32.581 155.877 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.189 32.519 154.365 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.248 31.873 156.586 1.00 0.00 C ATOM 0 H LEU A 7 -28.868 35.744 157.456 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.172 33.232 158.188 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.290 34.554 155.842 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.547 34.560 156.023 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.344 32.089 156.130 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.152 31.478 154.045 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.011 33.025 153.859 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.250 33.010 154.111 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.209 30.831 156.268 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.309 32.365 156.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.400 31.917 157.664 1.00 0.00 H new