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= 0.081 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.658 -53.933 -20.718 1.00 0.00 N ATOM 8 CA PRO A 2 0.640 -54.413 -21.264 1.00 0.00 C ATOM 9 C PRO A 2 1.828 -53.701 -20.621 1.00 0.00 C ATOM 10 O PRO A 2 1.704 -52.573 -20.143 1.00 0.00 O ATOM 11 CB PRO A 2 0.565 -54.099 -22.766 1.00 0.00 C ATOM 12 CG PRO A 2 -0.767 -53.454 -23.014 1.00 0.00 C ATOM 13 CD PRO A 2 -1.634 -53.701 -21.781 1.00 0.00 C ATOM 0 HA PRO A 2 0.793 -55.473 -21.062 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.376 -53.434 -23.062 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.668 -55.010 -23.356 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.648 -52.385 -23.191 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.237 -53.874 -23.903 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.271 -52.845 -21.561 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.290 -54.560 -21.918 1.00 0.00 H new ATOM 21 N THR A 3 2.979 -54.366 -20.615 1.00 0.00 N ATOM 22 CA THR A 3 4.182 -53.787 -20.029 1.00 0.00 C ATOM 23 C THR A 3 5.413 -54.172 -20.843 1.00 0.00 C ATOM 24 O THR A 3 5.304 -54.828 -21.878 1.00 0.00 O ATOM 25 CB THR A 3 4.348 -54.276 -18.587 1.00 0.00 C ATOM 26 OG1 THR A 3 4.479 -55.681 -18.601 1.00 0.00 O ATOM 27 CG2 THR A 3 3.111 -53.903 -17.768 1.00 0.00 C ATOM 0 H THR A 3 3.104 -55.300 -21.006 1.00 0.00 H new ATOM 0 HA THR A 3 4.081 -52.702 -20.036 1.00 0.00 H new ATOM 0 HB THR A 3 5.229 -53.814 -18.142 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.588 -56.009 -17.684 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.234 -54.253 -16.743 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.987 -52.820 -17.769 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.229 -54.370 -18.207 1.00 0.00 H new ATOM 34 N THR A 4 6.583 -53.758 -20.368 1.00 0.00 N ATOM 35 CA THR A 4 7.829 -54.065 -21.061 1.00 0.00 C ATOM 36 C THR A 4 8.905 -54.487 -20.065 1.00 0.00 C ATOM 37 O THR A 4 8.867 -54.106 -18.896 1.00 0.00 O ATOM 38 CB THR A 4 8.307 -52.840 -21.844 1.00 0.00 C ATOM 39 OG1 THR A 4 8.598 -51.806 -20.928 1.00 0.00 O ATOM 40 CG2 THR A 4 7.204 -52.365 -22.790 1.00 0.00 C ATOM 0 H THR A 4 6.695 -53.213 -19.513 1.00 0.00 H new ATOM 0 HA THR A 4 7.646 -54.888 -21.752 1.00 0.00 H new ATOM 0 HB THR A 4 9.193 -53.100 -22.424 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.907 -51.014 -21.416 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.551 -51.493 -23.344 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.955 -53.164 -23.489 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.319 -52.099 -22.212 1.00 0.00 H new ATOM 47 N THR A 5 9.865 -55.276 -20.538 1.00 0.00 N ATOM 48 CA THR A 5 10.945 -55.747 -19.680 1.00 0.00 C ATOM 49 C THR A 5 12.036 -54.688 -19.561 1.00 0.00 C ATOM 50 O THR A 5 12.195 -53.842 -20.441 1.00 0.00 O ATOM 51 CB THR A 5 11.543 -57.036 -20.252 1.00 0.00 C ATOM 52 OG1 THR A 5 11.375 -57.047 -21.662 1.00 0.00 O ATOM 53 CG2 THR A 5 10.832 -58.245 -19.641 1.00 0.00 C ATOM 0 H THR A 5 9.917 -55.600 -21.504 1.00 0.00 H new ATOM 0 HA THR A 5 10.536 -55.944 -18.689 1.00 0.00 H new ATOM 0 HB THR A 5 12.605 -57.083 -20.012 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.758 -57.870 -22.031 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.258 -59.162 -20.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.961 -58.234 -18.559 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.769 -58.201 -19.880 1.00 0.00 H new ATOM 61 N PRO A 6 12.782 -54.723 -18.491 1.00 0.00 N ATOM 62 CA PRO A 6 13.878 -53.752 -18.235 1.00 0.00 C ATOM 63 C PRO A 6 14.736 -53.516 -19.475 1.00 0.00 C ATOM 64 O PRO A 6 15.574 -54.345 -19.829 1.00 0.00 O ATOM 65 CB PRO A 6 14.709 -54.396 -17.113 1.00 0.00 C ATOM 66 CG PRO A 6 14.055 -55.706 -16.782 1.00 0.00 C ATOM 67 CD PRO A 6 12.663 -55.697 -17.407 1.00 0.00 C ATOM 0 HA PRO A 6 13.488 -52.771 -17.963 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.739 -54.549 -17.435 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.742 -53.749 -16.237 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.644 -56.537 -17.170 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.989 -55.839 -15.702 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.385 -56.682 -17.781 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.901 -55.403 -16.685 1.00 0.00 H new