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 33:sc= 0.672 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.370 42.985 151.790 1.00 0.00 N ATOM 22 CA THR A 3 -30.882 42.332 153.001 1.00 0.00 C ATOM 23 C THR A 3 -32.050 41.774 153.809 1.00 0.00 C ATOM 24 O THR A 3 -33.074 42.435 153.978 1.00 0.00 O ATOM 25 CB THR A 3 -30.095 43.331 153.851 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.459 44.276 153.002 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.041 42.586 154.671 1.00 0.00 C ATOM 0 HA THR A 3 -30.227 41.509 152.715 1.00 0.00 H new ATOM 0 HB THR A 3 -30.776 43.850 154.526 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.019 44.437 152.214 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.481 43.298 155.276 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.531 41.863 155.323 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.359 42.065 153.999 1.00 0.00 H new ATOM 35 N THR A 4 -31.883 40.553 154.310 1.00 0.00 N ATOM 36 CA THR A 4 -32.924 39.912 155.106 1.00 0.00 C ATOM 37 C THR A 4 -32.320 38.945 156.120 1.00 0.00 C ATOM 38 O THR A 4 -32.737 37.790 156.210 1.00 0.00 O ATOM 39 CB THR A 4 -33.887 39.155 154.189 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.158 38.208 153.420 1.00 0.00 O ATOM 41 CG2 THR A 4 -34.589 40.141 153.255 1.00 0.00 C ATOM 0 H THR A 4 -31.042 39.991 154.180 1.00 0.00 H new ATOM 0 HA THR A 4 -33.465 40.688 155.647 1.00 0.00 H new ATOM 0 HB THR A 4 -34.633 38.638 154.793 1.00 0.00 H new ATOM 0 HG1 THR A 4 -33.773 37.720 152.833 1.00 0.00 H new ATOM 0 HG21 THR A 4 -35.274 39.600 152.603 1.00 0.00 H new ATOM 0 HG22 THR A 4 -35.148 40.867 153.846 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.846 40.660 152.650 1.00 0.00 H new ATOM 49 N THR A 5 -31.340 39.420 156.881 1.00 0.00 N ATOM 50 CA THR A 5 -30.695 38.578 157.882 1.00 0.00 C ATOM 51 C THR A 5 -30.215 37.270 157.261 1.00 0.00 C ATOM 52 O THR A 5 -30.806 36.212 157.480 1.00 0.00 O ATOM 53 CB THR A 5 -31.671 38.276 159.021 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.226 39.492 159.502 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.929 37.567 160.156 1.00 0.00 C ATOM 0 H THR A 5 -30.978 40.372 156.826 1.00 0.00 H new ATOM 0 HA THR A 5 -29.832 39.116 158.275 1.00 0.00 H new ATOM 0 HB THR A 5 -32.470 37.632 158.654 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.853 39.300 160.231 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.625 37.352 160.967 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.504 36.634 159.786 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.129 38.209 160.525 1.00 0.00 H new ATOM 63 N PRO A 6 -29.159 37.329 156.497 1.00 0.00 N ATOM 64 CA PRO A 6 -28.579 36.135 155.826 1.00 0.00 C ATOM 65 C PRO A 6 -27.817 35.244 156.803 1.00 0.00 C ATOM 66 O PRO A 6 -27.890 35.433 158.016 1.00 0.00 O ATOM 67 CB PRO A 6 -27.630 36.713 154.763 1.00 0.00 C ATOM 68 CG PRO A 6 -27.711 38.208 154.869 1.00 0.00 C ATOM 69 CD PRO A 6 -28.404 38.541 156.188 1.00 0.00 C ATOM 0 HA PRO A 6 -29.355 35.500 155.399 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.609 36.369 154.930 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.919 36.381 153.766 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.714 38.648 154.838 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.268 38.622 154.029 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.683 38.775 156.971 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.059 39.407 156.089 1.00 0.00 H new ATOM 77 N LEU A 7 -27.085 34.274 156.266 1.00 0.00 N ATOM 78 CA LEU A 7 -26.311 33.361 157.099 1.00 0.00 C ATOM 79 C LEU A 7 -25.127 34.081 157.738 1.00 0.00 C ATOM 80 O LEU A 7 -24.947 35.286 157.557 1.00 0.00 O ATOM 81 CB LEU A 7 -25.805 32.185 156.262 1.00 0.00 C ATOM 82 CG LEU A 7 -26.928 31.162 156.069 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.098 31.827 155.344 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.416 29.984 155.235 1.00 0.00 C ATOM 0 H LEU A 7 -27.011 34.100 155.264 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.962 32.989 157.890 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.455 32.541 155.293 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.954 31.715 156.756 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.258 30.798 157.042 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.899 31.102 155.205 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.465 32.664 155.938 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.765 32.190 154.372 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.218 29.258 155.100 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.085 30.344 154.261 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.580 29.510 155.750 1.00 0.00 H new