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= -0.797 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.634 -53.917 -20.753 1.00 0.00 N ATOM 8 CA PRO A 2 0.633 -54.673 -20.943 1.00 0.00 C ATOM 9 C PRO A 2 1.836 -53.920 -20.382 1.00 0.00 C ATOM 10 O PRO A 2 1.712 -52.784 -19.926 1.00 0.00 O ATOM 11 CB PRO A 2 0.755 -54.840 -22.466 1.00 0.00 C ATOM 12 CG PRO A 2 -0.441 -54.171 -23.079 1.00 0.00 C ATOM 13 CD PRO A 2 -1.455 -53.932 -21.963 1.00 0.00 C ATOM 0 HA PRO A 2 0.616 -55.626 -20.414 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.678 -54.389 -22.831 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.787 -55.895 -22.737 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.156 -53.228 -23.546 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.872 -54.797 -23.861 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.987 -52.990 -22.099 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.207 -54.720 -21.928 1.00 0.00 H new ATOM 21 N THR A 3 2.999 -54.562 -20.420 1.00 0.00 N ATOM 22 CA THR A 3 4.219 -53.945 -19.912 1.00 0.00 C ATOM 23 C THR A 3 5.414 -54.324 -20.781 1.00 0.00 C ATOM 24 O THR A 3 5.266 -55.016 -21.788 1.00 0.00 O ATOM 25 CB THR A 3 4.471 -54.392 -18.471 1.00 0.00 C ATOM 26 OG1 THR A 3 4.641 -55.794 -18.458 1.00 0.00 O ATOM 27 CG2 THR A 3 3.267 -54.033 -17.598 1.00 0.00 C ATOM 0 H THR A 3 3.122 -55.503 -20.794 1.00 0.00 H new ATOM 0 HA THR A 3 4.094 -52.863 -19.939 1.00 0.00 H new ATOM 0 HB THR A 3 5.360 -53.894 -18.084 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.805 -56.095 -17.540 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.452 -54.354 -16.573 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.112 -52.954 -17.618 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.378 -54.535 -17.980 1.00 0.00 H new ATOM 34 N THR A 4 6.596 -53.865 -20.384 1.00 0.00 N ATOM 35 CA THR A 4 7.810 -54.164 -21.135 1.00 0.00 C ATOM 36 C THR A 4 8.950 -54.528 -20.188 1.00 0.00 C ATOM 37 O THR A 4 8.923 -54.182 -19.007 1.00 0.00 O ATOM 38 CB THR A 4 8.213 -52.952 -21.979 1.00 0.00 C ATOM 39 OG1 THR A 4 8.452 -51.862 -21.118 1.00 0.00 O ATOM 40 CG2 THR A 4 7.078 -52.586 -22.936 1.00 0.00 C ATOM 0 H THR A 4 6.739 -53.290 -19.554 1.00 0.00 H new ATOM 0 HA THR A 4 7.611 -55.013 -21.789 1.00 0.00 H new ATOM 0 HB THR A 4 9.109 -53.189 -22.554 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.713 -51.079 -21.646 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.370 -51.723 -23.534 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.871 -53.430 -23.594 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.183 -52.344 -22.363 1.00 0.00 H new ATOM 47 N THR A 5 9.950 -55.226 -20.716 1.00 0.00 N ATOM 48 CA THR A 5 11.093 -55.635 -19.907 1.00 0.00 C ATOM 49 C THR A 5 12.103 -54.496 -19.791 1.00 0.00 C ATOM 50 O THR A 5 12.180 -53.630 -20.662 1.00 0.00 O ATOM 51 CB THR A 5 11.768 -56.856 -20.535 1.00 0.00 C ATOM 52 OG1 THR A 5 11.815 -57.910 -19.584 1.00 0.00 O ATOM 53 CG2 THR A 5 13.189 -56.491 -20.966 1.00 0.00 C ATOM 0 H THR A 5 9.993 -55.518 -21.692 1.00 0.00 H new ATOM 0 HA THR A 5 10.735 -55.891 -18.910 1.00 0.00 H new ATOM 0 HB THR A 5 11.199 -57.178 -21.407 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.246 -58.694 -19.985 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.669 -57.362 -21.413 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.151 -55.683 -21.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.761 -56.168 -20.096 1.00 0.00 H new ATOM 61 N PRO A 6 12.870 -54.489 -18.735 1.00 0.00 N ATOM 62 CA PRO A 6 13.891 -53.439 -18.483 1.00 0.00 C ATOM 63 C PRO A 6 14.705 -53.119 -19.735 1.00 0.00 C ATOM 64 O PRO A 6 15.218 -54.019 -20.399 1.00 0.00 O ATOM 65 CB PRO A 6 14.790 -54.033 -17.386 1.00 0.00 C ATOM 66 CG PRO A 6 14.246 -55.394 -17.064 1.00 0.00 C ATOM 67 CD PRO A 6 12.846 -55.485 -17.665 1.00 0.00 C ATOM 0 HA PRO A 6 13.431 -52.496 -18.188 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.823 -54.101 -17.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.789 -53.398 -16.500 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.890 -56.171 -17.475 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.210 -55.547 -15.985 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.638 -56.483 -18.050 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.076 -55.262 -16.926 1.00 0.00 H new