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= 0.0482 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.112 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.135 -53.975 -19.678 1.00 0.00 N ATOM 8 CA PRO A 2 0.847 -53.252 -20.765 1.00 0.00 C ATOM 9 C PRO A 2 2.215 -52.746 -20.316 1.00 0.00 C ATOM 10 O PRO A 2 2.350 -51.611 -19.860 1.00 0.00 O ATOM 11 CB PRO A 2 -0.080 -52.076 -21.116 1.00 0.00 C ATOM 12 CG PRO A 2 -1.276 -52.177 -20.215 1.00 0.00 C ATOM 13 CD PRO A 2 -1.268 -53.571 -19.594 1.00 0.00 C ATOM 0 HA PRO A 2 1.045 -53.903 -21.616 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.432 -51.125 -20.972 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.381 -52.121 -22.163 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.237 -51.412 -19.440 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.195 -52.014 -20.778 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.619 -53.553 -18.562 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.916 -54.257 -20.139 1.00 0.00 H new ATOM 21 N THR A 3 3.228 -53.598 -20.446 1.00 0.00 N ATOM 22 CA THR A 3 4.581 -53.227 -20.052 1.00 0.00 C ATOM 23 C THR A 3 5.604 -53.841 -21.002 1.00 0.00 C ATOM 24 O THR A 3 5.270 -54.699 -21.818 1.00 0.00 O ATOM 25 CB THR A 3 4.859 -53.704 -18.624 1.00 0.00 C ATOM 26 OG1 THR A 3 4.676 -55.102 -18.572 1.00 0.00 O ATOM 27 CG2 THR A 3 3.878 -53.041 -17.656 1.00 0.00 C ATOM 0 H THR A 3 3.138 -54.543 -20.819 1.00 0.00 H new ATOM 0 HA THR A 3 4.666 -52.141 -20.096 1.00 0.00 H new ATOM 0 HB THR A 3 5.879 -53.441 -18.343 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.853 -55.421 -17.663 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.080 -53.384 -16.641 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.996 -51.958 -17.703 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.858 -53.307 -17.932 1.00 0.00 H new ATOM 34 N THR A 4 6.851 -53.393 -20.891 1.00 0.00 N ATOM 35 CA THR A 4 7.915 -53.905 -21.747 1.00 0.00 C ATOM 36 C THR A 4 8.790 -54.892 -20.981 1.00 0.00 C ATOM 37 O THR A 4 8.782 -54.918 -19.750 1.00 0.00 O ATOM 38 CB THR A 4 8.774 -52.748 -22.260 1.00 0.00 C ATOM 39 OG1 THR A 4 8.712 -51.691 -21.328 1.00 0.00 O ATOM 40 CG2 THR A 4 8.233 -52.255 -23.603 1.00 0.00 C ATOM 0 H THR A 4 7.148 -52.682 -20.222 1.00 0.00 H new ATOM 0 HA THR A 4 7.460 -54.421 -22.592 1.00 0.00 H new ATOM 0 HB THR A 4 9.803 -53.086 -22.387 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.260 -50.943 -21.645 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.849 -51.431 -23.963 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.258 -53.070 -24.327 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.206 -51.912 -23.478 1.00 0.00 H new ATOM 47 N THR A 5 9.544 -55.701 -21.718 1.00 0.00 N ATOM 48 CA THR A 5 10.422 -56.686 -21.097 1.00 0.00 C ATOM 49 C THR A 5 11.737 -56.040 -20.672 1.00 0.00 C ATOM 50 O THR A 5 12.150 -55.021 -21.227 1.00 0.00 O ATOM 51 CB THR A 5 10.706 -57.826 -22.078 1.00 0.00 C ATOM 52 OG1 THR A 5 10.621 -57.334 -23.408 1.00 0.00 O ATOM 53 CG2 THR A 5 9.681 -58.942 -21.877 1.00 0.00 C ATOM 0 H THR A 5 9.565 -55.695 -22.738 1.00 0.00 H new ATOM 0 HA THR A 5 9.922 -57.083 -20.213 1.00 0.00 H new ATOM 0 HB THR A 5 11.706 -58.220 -21.899 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.804 -58.062 -24.038 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.884 -59.753 -22.576 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.748 -59.318 -20.856 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.679 -58.552 -22.055 1.00 0.00 H new ATOM 61 N PRO A 6 12.392 -56.614 -19.700 1.00 0.00 N ATOM 62 CA PRO A 6 13.684 -56.093 -19.176 1.00 0.00 C ATOM 63 C PRO A 6 14.637 -55.693 -20.298 1.00 0.00 C ATOM 64 O PRO A 6 15.257 -56.545 -20.934 1.00 0.00 O ATOM 65 CB PRO A 6 14.264 -57.261 -18.360 1.00 0.00 C ATOM 66 CG PRO A 6 13.285 -58.393 -18.456 1.00 0.00 C ATOM 67 CD PRO A 6 11.974 -57.824 -18.995 1.00 0.00 C ATOM 0 HA PRO A 6 13.542 -55.190 -18.582 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.237 -57.559 -18.751 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.414 -56.968 -17.321 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.664 -59.173 -19.116 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.131 -58.850 -17.479 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.476 -58.526 -19.664 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.274 -57.598 -18.191 1.00 0.00 H new