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= 0.00194 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.528 -70.342 -35.436 1.00 0.00 N ATOM 8 CA PRO A 2 -65.940 -71.258 -36.449 1.00 0.00 C ATOM 9 C PRO A 2 -66.102 -72.725 -36.057 1.00 0.00 C ATOM 10 O PRO A 2 -65.369 -73.236 -35.210 1.00 0.00 O ATOM 11 CB PRO A 2 -64.453 -70.870 -36.501 1.00 0.00 C ATOM 12 CG PRO A 2 -64.257 -69.754 -35.515 1.00 0.00 C ATOM 13 CD PRO A 2 -65.638 -69.219 -35.146 1.00 0.00 C ATOM 0 HA PRO A 2 -66.437 -71.159 -37.414 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -63.823 -71.723 -36.249 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.172 -70.552 -37.505 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.736 -70.114 -34.628 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.643 -68.964 -35.947 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.688 -68.928 -34.097 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.898 -68.339 -35.734 1.00 0.00 H new ATOM 21 N THR A 3 -67.068 -73.395 -36.677 1.00 0.00 N ATOM 22 CA THR A 3 -67.318 -74.801 -36.385 1.00 0.00 C ATOM 23 C THR A 3 -66.557 -75.694 -37.359 1.00 0.00 C ATOM 24 O THR A 3 -65.686 -75.228 -38.094 1.00 0.00 O ATOM 25 CB THR A 3 -68.816 -75.097 -36.481 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.271 -74.705 -37.758 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.573 -74.296 -35.421 1.00 0.00 C ATOM 0 H THR A 3 -67.686 -72.990 -37.380 1.00 0.00 H new ATOM 0 HA THR A 3 -66.972 -75.009 -35.373 1.00 0.00 H new ATOM 0 HB THR A 3 -68.989 -76.161 -36.322 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.230 -74.891 -37.835 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.639 -74.511 -35.495 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.214 -74.574 -34.430 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.406 -73.231 -35.582 1.00 0.00 H new ATOM 34 N THR A 4 -66.890 -76.981 -37.359 1.00 0.00 N ATOM 35 CA THR A 4 -66.232 -77.931 -38.247 1.00 0.00 C ATOM 36 C THR A 4 -67.246 -78.902 -38.842 1.00 0.00 C ATOM 37 O THR A 4 -68.170 -79.345 -38.158 1.00 0.00 O ATOM 38 CB THR A 4 -65.165 -78.713 -37.477 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.772 -79.322 -36.360 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.074 -77.759 -36.988 1.00 0.00 C ATOM 0 H THR A 4 -67.607 -77.387 -36.758 1.00 0.00 H new ATOM 0 HA THR A 4 -65.761 -77.375 -39.057 1.00 0.00 H new ATOM 0 HB THR A 4 -64.721 -79.465 -38.129 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.100 -79.828 -35.858 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.317 -78.321 -36.441 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.612 -77.266 -37.843 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.514 -77.009 -36.331 1.00 0.00 H new ATOM 47 N THR A 5 -67.069 -79.228 -40.118 1.00 0.00 N ATOM 48 CA THR A 5 -67.977 -80.148 -40.794 1.00 0.00 C ATOM 49 C THR A 5 -67.439 -81.575 -40.731 1.00 0.00 C ATOM 50 O THR A 5 -66.234 -81.791 -40.602 1.00 0.00 O ATOM 51 CB THR A 5 -68.151 -79.730 -42.256 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.990 -79.044 -42.670 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.351 -78.793 -42.388 1.00 0.00 C ATOM 0 H THR A 5 -66.312 -78.872 -40.701 1.00 0.00 H new ATOM 0 HA THR A 5 -68.942 -80.113 -40.289 1.00 0.00 H new ATOM 0 HB THR A 5 -68.313 -80.615 -42.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.087 -78.772 -43.606 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.470 -78.499 -43.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.252 -79.306 -42.051 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.188 -77.905 -41.777 1.00 0.00 H new ATOM 60 N PRO A 6 -68.311 -82.541 -40.820 1.00 0.00 N ATOM 61 CA PRO A 6 -67.936 -83.979 -40.763 1.00 0.00 C ATOM 62 C PRO A 6 -66.712 -84.285 -41.622 1.00 0.00 C ATOM 63 O PRO A 6 -66.832 -84.825 -42.721 1.00 0.00 O ATOM 64 CB PRO A 6 -69.173 -84.720 -41.296 1.00 0.00 C ATOM 65 CG PRO A 6 -70.198 -83.676 -41.634 1.00 0.00 C ATOM 66 CD PRO A 6 -69.754 -82.368 -40.984 1.00 0.00 C ATOM 0 HA PRO A 6 -67.664 -84.282 -39.752 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.919 -85.311 -42.176 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.560 -85.412 -40.548 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.283 -83.558 -42.714 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.181 -83.972 -41.268 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.986 -81.508 -41.613 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.250 -82.207 -40.027 1.00 0.00 H new