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 -65.528 -70.268 -34.709 1.00 0.00 N ATOM 8 CA PRO A 2 -66.407 -70.908 -35.724 1.00 0.00 C ATOM 9 C PRO A 2 -66.617 -72.395 -35.443 1.00 0.00 C ATOM 10 O PRO A 2 -65.951 -72.973 -34.584 1.00 0.00 O ATOM 11 CB PRO A 2 -65.667 -70.706 -37.057 1.00 0.00 C ATOM 12 CG PRO A 2 -64.400 -69.964 -36.746 1.00 0.00 C ATOM 13 CD PRO A 2 -64.532 -69.399 -35.333 1.00 0.00 C ATOM 0 HA PRO A 2 -67.405 -70.469 -35.724 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.447 -71.665 -37.526 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.282 -70.142 -37.758 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.540 -70.630 -36.814 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.239 -69.162 -37.466 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.582 -69.429 -34.799 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.858 -68.359 -35.346 1.00 0.00 H new ATOM 21 N THR A 3 -67.547 -73.004 -36.170 1.00 0.00 N ATOM 22 CA THR A 3 -67.836 -74.421 -35.989 1.00 0.00 C ATOM 23 C THR A 3 -67.023 -75.264 -36.968 1.00 0.00 C ATOM 24 O THR A 3 -66.139 -74.753 -37.656 1.00 0.00 O ATOM 25 CB THR A 3 -69.328 -74.682 -36.207 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.686 -74.211 -37.487 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.145 -73.928 -35.156 1.00 0.00 C ATOM 0 H THR A 3 -68.110 -72.543 -36.885 1.00 0.00 H new ATOM 0 HA THR A 3 -67.562 -74.700 -34.972 1.00 0.00 H new ATOM 0 HB THR A 3 -69.528 -75.750 -36.123 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.640 -74.374 -37.640 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.206 -74.117 -35.316 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.861 -74.270 -34.161 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.950 -72.859 -35.242 1.00 0.00 H new ATOM 34 N THR A 4 -67.329 -76.556 -37.025 1.00 0.00 N ATOM 35 CA THR A 4 -66.621 -77.459 -37.925 1.00 0.00 C ATOM 36 C THR A 4 -67.593 -78.436 -38.577 1.00 0.00 C ATOM 37 O THR A 4 -68.793 -78.410 -38.302 1.00 0.00 O ATOM 38 CB THR A 4 -65.554 -78.238 -37.151 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.178 -78.912 -36.080 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.514 -77.270 -36.586 1.00 0.00 C ATOM 0 H THR A 4 -68.057 -76.999 -36.464 1.00 0.00 H new ATOM 0 HA THR A 4 -66.143 -76.865 -38.704 1.00 0.00 H new ATOM 0 HB THR A 4 -65.063 -78.948 -37.817 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.507 -79.417 -35.576 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.757 -77.829 -36.036 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.041 -76.726 -37.404 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.002 -76.563 -35.915 1.00 0.00 H new ATOM 47 N THR A 5 -67.068 -79.297 -39.443 1.00 0.00 N ATOM 48 CA THR A 5 -67.899 -80.280 -40.128 1.00 0.00 C ATOM 49 C THR A 5 -67.126 -81.577 -40.347 1.00 0.00 C ATOM 50 O THR A 5 -65.896 -81.593 -40.311 1.00 0.00 O ATOM 51 CB THR A 5 -68.362 -79.725 -41.476 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.275 -79.066 -42.087 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.493 -78.717 -41.262 1.00 0.00 C ATOM 0 H THR A 5 -66.078 -79.334 -39.686 1.00 0.00 H new ATOM 0 HA THR A 5 -68.768 -80.490 -39.505 1.00 0.00 H new ATOM 0 HB THR A 5 -68.719 -80.541 -42.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.556 -78.706 -42.954 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.818 -78.325 -42.226 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.331 -79.210 -40.769 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.136 -77.897 -40.639 1.00 0.00 H new ATOM 60 N PRO A 6 -67.827 -82.653 -40.572 1.00 0.00 N ATOM 61 CA PRO A 6 -67.212 -83.988 -40.808 1.00 0.00 C ATOM 62 C PRO A 6 -66.616 -84.102 -42.208 1.00 0.00 C ATOM 63 O PRO A 6 -67.335 -84.045 -43.206 1.00 0.00 O ATOM 64 CB PRO A 6 -68.370 -84.983 -40.625 1.00 0.00 C ATOM 65 CG PRO A 6 -69.591 -84.176 -40.290 1.00 0.00 C ATOM 66 CD PRO A 6 -69.287 -82.719 -40.626 1.00 0.00 C ATOM 0 HA PRO A 6 -66.384 -84.175 -40.125 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.528 -85.563 -41.534 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.146 -85.693 -39.829 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.451 -84.529 -40.859 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.842 -84.281 -39.235 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.665 -82.447 -41.612 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.746 -82.038 -39.910 1.00 0.00 H new