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= 0.0689 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.589 -71.229 -32.955 1.00 0.00 N ATOM 8 CA PRO A 2 -66.826 -71.690 -34.350 1.00 0.00 C ATOM 9 C PRO A 2 -67.075 -73.194 -34.420 1.00 0.00 C ATOM 10 O PRO A 2 -67.165 -73.867 -33.393 1.00 0.00 O ATOM 11 CB PRO A 2 -65.538 -71.316 -35.101 1.00 0.00 C ATOM 12 CG PRO A 2 -64.626 -70.657 -34.108 1.00 0.00 C ATOM 13 CD PRO A 2 -65.174 -70.952 -32.714 1.00 0.00 C ATOM 0 HA PRO A 2 -67.715 -71.229 -34.780 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.068 -72.203 -35.526 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.757 -70.643 -35.930 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.610 -71.038 -34.209 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.582 -69.582 -34.283 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.670 -71.804 -32.257 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.040 -70.104 -32.042 1.00 0.00 H new ATOM 21 N THR A 3 -67.187 -73.714 -35.639 1.00 0.00 N ATOM 22 CA THR A 3 -67.427 -75.139 -35.831 1.00 0.00 C ATOM 23 C THR A 3 -66.730 -75.633 -37.095 1.00 0.00 C ATOM 24 O THR A 3 -65.964 -74.900 -37.721 1.00 0.00 O ATOM 25 CB THR A 3 -68.930 -75.407 -35.935 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.457 -74.611 -36.975 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.616 -75.023 -34.623 1.00 0.00 C ATOM 0 H THR A 3 -67.116 -73.174 -36.502 1.00 0.00 H new ATOM 0 HA THR A 3 -67.022 -75.676 -34.973 1.00 0.00 H new ATOM 0 HB THR A 3 -69.101 -76.464 -36.137 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.420 -74.773 -37.055 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.686 -75.216 -34.702 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.200 -75.615 -33.808 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.452 -73.964 -34.423 1.00 0.00 H new ATOM 34 N THR A 4 -67.002 -76.881 -37.465 1.00 0.00 N ATOM 35 CA THR A 4 -66.396 -77.464 -38.656 1.00 0.00 C ATOM 36 C THR A 4 -67.419 -78.289 -39.430 1.00 0.00 C ATOM 37 O THR A 4 -68.383 -78.797 -38.856 1.00 0.00 O ATOM 38 CB THR A 4 -65.215 -78.353 -38.260 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.134 -78.394 -36.853 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.915 -77.764 -38.811 1.00 0.00 C ATOM 0 H THR A 4 -67.633 -77.504 -36.961 1.00 0.00 H new ATOM 0 HA THR A 4 -66.043 -76.654 -39.294 1.00 0.00 H new ATOM 0 HB THR A 4 -65.360 -79.354 -38.665 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.382 -78.962 -36.585 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.078 -78.401 -38.526 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.974 -77.706 -39.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.766 -76.765 -38.402 1.00 0.00 H new ATOM 47 N THR A 5 -67.204 -78.417 -40.735 1.00 0.00 N ATOM 48 CA THR A 5 -68.115 -79.183 -41.578 1.00 0.00 C ATOM 49 C THR A 5 -67.628 -80.621 -41.725 1.00 0.00 C ATOM 50 O THR A 5 -66.441 -80.906 -41.565 1.00 0.00 O ATOM 51 CB THR A 5 -68.220 -78.533 -42.959 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.023 -77.835 -43.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.384 -77.542 -42.979 1.00 0.00 C ATOM 0 H THR A 5 -66.413 -78.004 -41.229 1.00 0.00 H new ATOM 0 HA THR A 5 -69.097 -79.191 -41.105 1.00 0.00 H new ATOM 0 HB THR A 5 -68.387 -79.302 -43.713 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.076 -77.415 -44.105 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.454 -77.082 -43.965 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.313 -78.067 -42.757 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.216 -76.769 -42.229 1.00 0.00 H new ATOM 60 N PRO A 6 -68.522 -81.522 -42.025 1.00 0.00 N ATOM 61 CA PRO A 6 -68.196 -82.963 -42.198 1.00 0.00 C ATOM 62 C PRO A 6 -66.930 -83.168 -43.026 1.00 0.00 C ATOM 63 O PRO A 6 -66.195 -82.219 -43.300 1.00 0.00 O ATOM 64 CB PRO A 6 -69.420 -83.550 -42.918 1.00 0.00 C ATOM 65 CG PRO A 6 -70.387 -82.422 -43.130 1.00 0.00 C ATOM 66 CD PRO A 6 -69.945 -81.266 -42.236 1.00 0.00 C ATOM 0 HA PRO A 6 -67.997 -83.447 -41.242 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.131 -83.994 -43.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.875 -84.341 -42.322 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.396 -82.116 -44.176 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.401 -82.734 -42.880 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.112 -80.301 -42.715 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.494 -81.254 -41.295 1.00 0.00 H new