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= 0.378 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.566 -9.911 -46.056 1.00 0.00 N ATOM 22 CA THR A 3 -28.136 -10.097 -47.437 1.00 0.00 C ATOM 23 C THR A 3 -29.042 -11.093 -48.152 1.00 0.00 C ATOM 24 O THR A 3 -30.266 -10.956 -48.137 1.00 0.00 O ATOM 25 CB THR A 3 -26.692 -10.602 -47.470 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.908 -9.850 -46.554 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.124 -10.442 -48.881 1.00 0.00 C ATOM 0 HA THR A 3 -28.197 -9.137 -47.949 1.00 0.00 H new ATOM 0 HB THR A 3 -26.669 -11.655 -47.190 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.496 -9.410 -45.905 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.095 -10.802 -48.902 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.725 -11.020 -49.583 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.146 -9.390 -49.165 1.00 0.00 H new ATOM 35 N THR A 4 -28.434 -12.096 -48.777 1.00 0.00 N ATOM 36 CA THR A 4 -29.197 -13.110 -49.495 1.00 0.00 C ATOM 37 C THR A 4 -28.455 -14.443 -49.490 1.00 0.00 C ATOM 38 O THR A 4 -27.456 -14.605 -48.788 1.00 0.00 O ATOM 39 CB THR A 4 -29.435 -12.661 -50.939 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.133 -11.279 -51.058 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.898 -12.901 -51.316 1.00 0.00 C ATOM 0 H THR A 4 -27.423 -12.228 -48.801 1.00 0.00 H new ATOM 0 HA THR A 4 -30.156 -13.239 -48.993 1.00 0.00 H new ATOM 0 HB THR A 4 -28.792 -13.233 -51.609 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.283 -10.990 -51.982 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.066 -12.581 -52.344 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.128 -13.963 -51.224 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.544 -12.331 -50.648 1.00 0.00 H new ATOM 49 N THR A 5 -28.948 -15.392 -50.278 1.00 0.00 N ATOM 50 CA THR A 5 -28.323 -16.708 -50.356 1.00 0.00 C ATOM 51 C THR A 5 -28.496 -17.302 -51.750 1.00 0.00 C ATOM 52 O THR A 5 -29.420 -16.944 -52.480 1.00 0.00 O ATOM 53 CB THR A 5 -28.947 -17.645 -49.318 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.351 -17.576 -49.437 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.548 -17.200 -47.911 1.00 0.00 C ATOM 0 H THR A 5 -29.772 -15.277 -50.868 1.00 0.00 H new ATOM 0 HA THR A 5 -27.258 -16.597 -50.151 1.00 0.00 H new ATOM 0 HB THR A 5 -28.597 -18.663 -49.487 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.765 -18.173 -48.779 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.995 -17.870 -47.177 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.463 -17.228 -47.815 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.902 -16.184 -47.737 1.00 0.00 H new ATOM 62 N PRO A 6 -27.623 -18.197 -52.125 1.00 0.00 N ATOM 63 CA PRO A 6 -27.662 -18.860 -53.456 1.00 0.00 C ATOM 64 C PRO A 6 -29.074 -19.301 -53.834 1.00 0.00 C ATOM 65 O PRO A 6 -29.750 -19.983 -53.063 1.00 0.00 O ATOM 66 CB PRO A 6 -26.734 -20.076 -53.307 1.00 0.00 C ATOM 67 CG PRO A 6 -26.209 -20.058 -51.901 1.00 0.00 C ATOM 68 CD PRO A 6 -26.502 -18.676 -51.319 1.00 0.00 C ATOM 0 HA PRO A 6 -27.347 -18.183 -54.250 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.276 -21.001 -53.504 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.915 -20.027 -54.025 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.686 -20.835 -51.304 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.138 -20.260 -51.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.763 -18.733 -50.262 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.639 -18.015 -51.399 1.00 0.00 H new ATOM 76 N LEU A 7 -29.514 -18.904 -55.024 1.00 0.00 N ATOM 77 CA LEU A 7 -30.846 -19.265 -55.494 1.00 0.00 C ATOM 78 C LEU A 7 -30.904 -20.745 -55.858 1.00 0.00 C ATOM 79 O LEU A 7 -29.931 -21.309 -56.358 1.00 0.00 O ATOM 80 CB LEU A 7 -31.214 -18.422 -56.717 1.00 0.00 C ATOM 81 CG LEU A 7 -30.853 -16.960 -56.458 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.567 -16.610 -57.209 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.989 -16.059 -56.948 1.00 0.00 C ATOM 0 H LEU A 7 -28.972 -18.337 -55.676 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.558 -19.072 -54.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.684 -18.788 -57.596 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.280 -18.512 -56.927 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.703 -16.808 -55.389 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.310 -15.567 -57.024 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.757 -17.251 -56.861 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.717 -16.763 -58.278 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.732 -15.016 -56.763 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.139 -16.212 -58.017 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.906 -16.307 -56.413 1.00 0.00 H new