USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 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 3 THR OG1 : rot 180:sc= 0 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 7 N PRO A 2 -66.677 -70.169 -35.045 1.00 0.00 N ATOM 8 CA PRO A 2 -66.574 -71.098 -36.202 1.00 0.00 C ATOM 9 C PRO A 2 -66.988 -72.520 -35.831 1.00 0.00 C ATOM 10 O PRO A 2 -67.172 -72.837 -34.655 1.00 0.00 O ATOM 11 CB PRO A 2 -65.091 -71.050 -36.602 1.00 0.00 C ATOM 12 CG PRO A 2 -64.412 -70.101 -35.658 1.00 0.00 C ATOM 13 CD PRO A 2 -65.502 -69.305 -34.944 1.00 0.00 C ATOM 0 HA PRO A 2 -67.240 -70.804 -37.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.643 -72.042 -36.540 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.980 -70.714 -37.633 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.802 -70.647 -34.938 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.743 -69.433 -36.201 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.238 -69.106 -33.905 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.672 -68.340 -35.421 1.00 0.00 H new ATOM 21 N THR A 3 -67.134 -73.371 -36.840 1.00 0.00 N ATOM 22 CA THR A 3 -67.526 -74.757 -36.609 1.00 0.00 C ATOM 23 C THR A 3 -66.870 -75.678 -37.632 1.00 0.00 C ATOM 24 O THR A 3 -66.557 -75.261 -38.747 1.00 0.00 O ATOM 25 CB THR A 3 -69.048 -74.891 -36.701 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.468 -74.407 -37.958 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.709 -74.055 -35.604 1.00 0.00 C ATOM 0 H THR A 3 -66.988 -73.128 -37.820 1.00 0.00 H new ATOM 0 HA THR A 3 -67.195 -75.047 -35.612 1.00 0.00 H new ATOM 0 HB THR A 3 -69.331 -75.937 -36.580 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.442 -74.489 -38.031 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.792 -74.154 -35.674 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.375 -74.406 -34.628 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.432 -73.008 -35.727 1.00 0.00 H new ATOM 34 N THR A 4 -66.662 -76.933 -37.244 1.00 0.00 N ATOM 35 CA THR A 4 -66.041 -77.904 -38.136 1.00 0.00 C ATOM 36 C THR A 4 -67.096 -78.816 -38.753 1.00 0.00 C ATOM 37 O THR A 4 -68.291 -78.661 -38.499 1.00 0.00 O ATOM 38 CB THR A 4 -65.024 -78.747 -37.363 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.674 -79.336 -36.258 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.892 -77.854 -36.853 1.00 0.00 C ATOM 0 H THR A 4 -66.912 -77.298 -36.325 1.00 0.00 H new ATOM 0 HA THR A 4 -65.533 -77.363 -38.934 1.00 0.00 H new ATOM 0 HB THR A 4 -64.612 -79.515 -38.018 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.034 -79.881 -35.754 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.171 -78.459 -36.303 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.396 -77.377 -37.698 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.301 -77.089 -36.193 1.00 0.00 H new ATOM 47 N THR A 5 -66.648 -79.769 -39.565 1.00 0.00 N ATOM 48 CA THR A 5 -67.563 -80.701 -40.211 1.00 0.00 C ATOM 49 C THR A 5 -66.915 -82.075 -40.353 1.00 0.00 C ATOM 50 O THR A 5 -65.696 -82.191 -40.467 1.00 0.00 O ATOM 51 CB THR A 5 -67.955 -80.175 -41.593 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.823 -79.575 -42.185 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.057 -79.122 -41.454 1.00 0.00 C ATOM 0 H THR A 5 -65.664 -79.915 -39.790 1.00 0.00 H new ATOM 0 HA THR A 5 -68.455 -80.794 -39.591 1.00 0.00 H new ATOM 0 HB THR A 5 -68.317 -80.999 -42.208 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.060 -79.235 -43.073 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.332 -78.751 -42.441 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.930 -79.569 -40.978 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.695 -78.295 -40.843 1.00 0.00 H new ATOM 60 N PRO A 6 -67.712 -83.109 -40.349 1.00 0.00 N ATOM 61 CA PRO A 6 -67.225 -84.508 -40.475 1.00 0.00 C ATOM 62 C PRO A 6 -66.172 -84.651 -41.570 1.00 0.00 C ATOM 63 O PRO A 6 -66.421 -85.264 -42.608 1.00 0.00 O ATOM 64 CB PRO A 6 -68.482 -85.324 -40.818 1.00 0.00 C ATOM 65 CG PRO A 6 -69.630 -84.358 -40.876 1.00 0.00 C ATOM 66 CD PRO A 6 -69.168 -83.056 -40.224 1.00 0.00 C ATOM 0 HA PRO A 6 -66.739 -84.846 -39.560 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.361 -85.836 -41.772 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.661 -86.091 -40.065 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.932 -84.183 -41.909 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.497 -84.762 -40.354 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.583 -82.184 -40.730 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.479 -82.997 -39.181 1.00 0.00 H new