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 -32:sc= 0.183 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.141! USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.525 -72.614 -36.933 1.00 0.00 N ATOM 35 CA THR A 4 -55.223 -72.649 -35.506 1.00 0.00 C ATOM 36 C THR A 4 -56.502 -72.523 -34.684 1.00 0.00 C ATOM 37 O THR A 4 -57.382 -71.726 -35.008 1.00 0.00 O ATOM 38 CB THR A 4 -54.268 -71.510 -35.146 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.821 -70.276 -35.579 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.920 -71.736 -35.832 1.00 0.00 C ATOM 0 HA THR A 4 -54.751 -73.604 -35.277 1.00 0.00 H new ATOM 0 HB THR A 4 -54.123 -71.484 -34.066 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.347 -70.421 -36.393 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.240 -70.924 -35.575 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.496 -72.683 -35.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.061 -71.762 -36.912 1.00 0.00 H new ATOM 48 N THR A 5 -56.596 -73.315 -33.622 1.00 0.00 N ATOM 49 CA THR A 5 -57.773 -73.284 -32.760 1.00 0.00 C ATOM 50 C THR A 5 -57.454 -73.884 -31.395 1.00 0.00 C ATOM 51 O THR A 5 -56.881 -74.970 -31.301 1.00 0.00 O ATOM 52 CB THR A 5 -58.917 -74.065 -33.410 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.081 -73.631 -34.752 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.210 -73.822 -32.630 1.00 0.00 C ATOM 0 H THR A 5 -55.878 -73.982 -33.338 1.00 0.00 H new ATOM 0 HA THR A 5 -58.074 -72.245 -32.625 1.00 0.00 H new ATOM 0 HB THR A 5 -58.684 -75.130 -33.399 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.779 -72.702 -34.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 -61.025 -74.379 -33.093 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.082 -74.156 -31.600 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.446 -72.758 -32.640 1.00 0.00 H new ATOM 62 N PRO A 6 -57.816 -73.198 -30.346 1.00 0.00 N ATOM 63 CA PRO A 6 -57.564 -73.653 -28.952 1.00 0.00 C ATOM 64 C PRO A 6 -57.896 -75.131 -28.764 1.00 0.00 C ATOM 65 O PRO A 6 -58.846 -75.644 -29.356 1.00 0.00 O ATOM 66 CB PRO A 6 -58.482 -72.773 -28.088 1.00 0.00 C ATOM 67 CG PRO A 6 -59.220 -71.860 -29.024 1.00 0.00 C ATOM 68 CD PRO A 6 -58.509 -71.911 -30.373 1.00 0.00 C ATOM 0 HA PRO A 6 -56.512 -73.557 -28.683 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.179 -73.386 -27.517 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -57.900 -72.198 -27.368 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.259 -72.174 -29.126 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.232 -70.842 -28.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.215 -71.853 -31.201 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.811 -71.082 -30.490 1.00 0.00 H new ATOM 76 N LEU A 7 -57.108 -75.809 -27.936 1.00 0.00 N ATOM 77 CA LEU A 7 -57.329 -77.227 -27.677 1.00 0.00 C ATOM 78 C LEU A 7 -56.575 -77.668 -26.426 1.00 0.00 C ATOM 79 O LEU A 7 -56.296 -78.852 -26.242 1.00 0.00 O ATOM 80 CB LEU A 7 -56.861 -78.056 -28.875 1.00 0.00 C ATOM 81 CG LEU A 7 -58.055 -78.790 -29.487 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.615 -79.506 -30.765 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.587 -79.817 -28.485 1.00 0.00 C ATOM 0 H LEU A 7 -56.317 -75.403 -27.436 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.396 -77.386 -27.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.398 -77.409 -29.620 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.103 -78.773 -28.560 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.840 -78.072 -29.726 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.466 -80.029 -31.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.234 -78.775 -31.479 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.831 -80.225 -30.528 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.438 -80.342 -28.919 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.801 -80.534 -28.247 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.901 -79.308 -27.574 1.00 0.00 H new