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 14:sc= 0.566 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.36 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -56.888 -73.473 -37.827 1.00 0.00 N ATOM 35 CA THR A 4 -58.147 -73.321 -37.108 1.00 0.00 C ATOM 36 C THR A 4 -57.939 -72.520 -35.826 1.00 0.00 C ATOM 37 O THR A 4 -57.121 -71.601 -35.783 1.00 0.00 O ATOM 38 CB THR A 4 -58.723 -74.696 -36.764 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.444 -75.602 -37.822 1.00 0.00 O ATOM 40 CG2 THR A 4 -60.235 -74.586 -36.570 1.00 0.00 C ATOM 0 HA THR A 4 -58.846 -72.785 -37.749 1.00 0.00 H new ATOM 0 HB THR A 4 -58.268 -75.060 -35.843 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.764 -75.216 -38.412 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.643 -75.567 -36.325 1.00 0.00 H new ATOM 0 HG22 THR A 4 -60.448 -73.891 -35.758 1.00 0.00 H new ATOM 0 HG23 THR A 4 -60.694 -74.221 -37.489 1.00 0.00 H new ATOM 48 N THR A 5 -58.684 -72.875 -34.785 1.00 0.00 N ATOM 49 CA THR A 5 -58.573 -72.181 -33.507 1.00 0.00 C ATOM 50 C THR A 5 -57.357 -72.680 -32.731 1.00 0.00 C ATOM 51 O THR A 5 -57.011 -73.860 -32.789 1.00 0.00 O ATOM 52 CB THR A 5 -59.838 -72.408 -32.676 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.034 -71.303 -31.805 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.691 -73.689 -31.855 1.00 0.00 C ATOM 0 H THR A 5 -59.366 -73.633 -34.800 1.00 0.00 H new ATOM 0 HA THR A 5 -58.454 -71.115 -33.703 1.00 0.00 H new ATOM 0 HB THR A 5 -60.697 -72.504 -33.340 1.00 0.00 H new ATOM 0 HG1 THR A 5 -60.845 -71.446 -31.273 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.593 -73.848 -31.264 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.542 -74.536 -32.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.833 -73.598 -31.189 1.00 0.00 H new ATOM 62 N PRO A 6 -56.712 -71.803 -32.012 1.00 0.00 N ATOM 63 CA PRO A 6 -55.506 -72.141 -31.209 1.00 0.00 C ATOM 64 C PRO A 6 -55.684 -73.442 -30.431 1.00 0.00 C ATOM 65 O PRO A 6 -56.664 -73.614 -29.706 1.00 0.00 O ATOM 66 CB PRO A 6 -55.336 -70.951 -30.251 1.00 0.00 C ATOM 67 CG PRO A 6 -56.450 -69.990 -30.543 1.00 0.00 C ATOM 68 CD PRO A 6 -57.062 -70.390 -31.884 1.00 0.00 C ATOM 0 HA PRO A 6 -54.634 -72.300 -31.843 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.375 -71.283 -29.213 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.367 -70.474 -30.397 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.201 -70.023 -29.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -56.074 -68.968 -30.583 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.142 -70.242 -31.892 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.653 -69.799 -32.704 1.00 0.00 H new ATOM 76 N LEU A 7 -54.730 -74.354 -30.586 1.00 0.00 N ATOM 77 CA LEU A 7 -54.791 -75.635 -29.893 1.00 0.00 C ATOM 78 C LEU A 7 -54.416 -75.469 -28.423 1.00 0.00 C ATOM 79 O LEU A 7 -53.992 -74.394 -27.999 1.00 0.00 O ATOM 80 CB LEU A 7 -53.839 -76.634 -30.553 1.00 0.00 C ATOM 81 CG LEU A 7 -54.540 -77.300 -31.738 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.505 -77.675 -32.800 1.00 0.00 C ATOM 83 CD2 LEU A 7 -55.258 -78.564 -31.259 1.00 0.00 C ATOM 0 H LEU A 7 -53.911 -74.231 -31.181 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.812 -76.010 -29.956 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.937 -76.124 -30.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.528 -77.388 -29.830 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.265 -76.608 -32.166 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -54.005 -78.150 -33.644 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.992 -76.776 -33.141 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.779 -78.367 -32.373 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -55.758 -79.040 -32.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.532 -79.255 -30.831 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.996 -78.298 -30.502 1.00 0.00 H new