USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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= -0.0079 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.309 -53.155 -20.160 1.00 0.00 N ATOM 8 CA PRO A 2 0.810 -54.109 -20.385 1.00 0.00 C ATOM 9 C PRO A 2 2.170 -53.461 -20.135 1.00 0.00 C ATOM 10 O PRO A 2 2.370 -52.283 -20.426 1.00 0.00 O ATOM 11 CB PRO A 2 0.668 -54.528 -21.856 1.00 0.00 C ATOM 12 CG PRO A 2 -0.525 -53.802 -22.406 1.00 0.00 C ATOM 13 CD PRO A 2 -0.879 -52.689 -21.423 1.00 0.00 C ATOM 0 HA PRO A 2 0.761 -54.955 -19.699 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.567 -54.274 -22.418 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.535 -55.607 -21.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.302 -53.388 -23.389 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.365 -54.485 -22.531 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.452 -51.734 -21.728 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.957 -52.547 -21.349 1.00 0.00 H new ATOM 21 N THR A 3 3.101 -54.241 -19.595 1.00 0.00 N ATOM 22 CA THR A 3 4.438 -53.734 -19.311 1.00 0.00 C ATOM 23 C THR A 3 5.397 -54.088 -20.443 1.00 0.00 C ATOM 24 O THR A 3 4.984 -54.608 -21.480 1.00 0.00 O ATOM 25 CB THR A 3 4.954 -54.327 -17.999 1.00 0.00 C ATOM 26 OG1 THR A 3 5.000 -55.731 -18.126 1.00 0.00 O ATOM 27 CG2 THR A 3 4.003 -53.966 -16.856 1.00 0.00 C ATOM 0 H THR A 3 2.956 -55.220 -19.347 1.00 0.00 H new ATOM 0 HA THR A 3 4.383 -52.649 -19.222 1.00 0.00 H new ATOM 0 HB THR A 3 5.946 -53.929 -17.784 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.331 -56.124 -17.292 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.376 -54.391 -15.924 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.943 -52.882 -16.762 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.012 -54.367 -17.067 1.00 0.00 H new ATOM 34 N THR A 4 6.679 -53.803 -20.237 1.00 0.00 N ATOM 35 CA THR A 4 7.689 -54.097 -21.248 1.00 0.00 C ATOM 36 C THR A 4 8.929 -54.708 -20.604 1.00 0.00 C ATOM 37 O THR A 4 9.075 -54.696 -19.382 1.00 0.00 O ATOM 38 CB THR A 4 8.075 -52.814 -21.989 1.00 0.00 C ATOM 39 OG1 THR A 4 7.970 -51.728 -21.095 1.00 0.00 O ATOM 40 CG2 THR A 4 7.119 -52.584 -23.160 1.00 0.00 C ATOM 0 H THR A 4 7.041 -53.372 -19.386 1.00 0.00 H new ATOM 0 HA THR A 4 7.271 -54.813 -21.956 1.00 0.00 H new ATOM 0 HB THR A 4 9.094 -52.902 -22.366 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.216 -50.899 -21.557 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.398 -51.670 -23.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.176 -53.428 -23.848 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.100 -52.490 -22.785 1.00 0.00 H new ATOM 47 N THR A 5 9.818 -55.241 -21.435 1.00 0.00 N ATOM 48 CA THR A 5 11.043 -55.856 -20.936 1.00 0.00 C ATOM 49 C THR A 5 12.103 -54.793 -20.666 1.00 0.00 C ATOM 50 O THR A 5 11.924 -53.621 -20.998 1.00 0.00 O ATOM 51 CB THR A 5 11.576 -56.864 -21.956 1.00 0.00 C ATOM 52 OG1 THR A 5 12.689 -56.301 -22.638 1.00 0.00 O ATOM 53 CG2 THR A 5 10.477 -57.204 -22.963 1.00 0.00 C ATOM 0 H THR A 5 9.715 -55.260 -22.450 1.00 0.00 H new ATOM 0 HA THR A 5 10.815 -56.372 -20.003 1.00 0.00 H new ATOM 0 HB THR A 5 11.886 -57.773 -21.441 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.033 -56.946 -23.291 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.858 -57.922 -23.689 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.624 -57.636 -22.439 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.164 -56.297 -23.480 1.00 0.00 H new ATOM 61 N PRO A 6 13.198 -55.185 -20.072 1.00 0.00 N ATOM 62 CA PRO A 6 14.322 -54.265 -19.753 1.00 0.00 C ATOM 63 C PRO A 6 15.139 -53.909 -20.993 1.00 0.00 C ATOM 64 O PRO A 6 15.792 -54.768 -21.585 1.00 0.00 O ATOM 65 CB PRO A 6 15.178 -55.040 -18.740 1.00 0.00 C ATOM 66 CG PRO A 6 14.508 -56.365 -18.522 1.00 0.00 C ATOM 67 CD PRO A 6 13.484 -56.552 -19.639 1.00 0.00 C ATOM 0 HA PRO A 6 13.962 -53.314 -19.361 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.191 -55.178 -19.117 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.259 -54.490 -17.803 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.241 -57.172 -18.535 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.021 -56.392 -17.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.884 -57.156 -20.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.586 -57.056 -19.280 1.00 0.00 H new