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= -0.363 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.431 -52.934 -20.446 1.00 0.00 N ATOM 8 CA PRO A 2 0.740 -53.742 -20.880 1.00 0.00 C ATOM 9 C PRO A 2 2.044 -53.234 -20.269 1.00 0.00 C ATOM 10 O PRO A 2 2.100 -52.127 -19.734 1.00 0.00 O ATOM 11 CB PRO A 2 0.762 -53.594 -22.410 1.00 0.00 C ATOM 12 CG PRO A 2 -0.390 -52.707 -22.782 1.00 0.00 C ATOM 13 CD PRO A 2 -1.313 -52.619 -21.569 1.00 0.00 C ATOM 0 HA PRO A 2 0.654 -54.779 -20.556 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.705 -53.160 -22.742 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.671 -54.567 -22.893 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.035 -51.716 -23.066 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.924 -53.113 -23.641 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.751 -51.626 -21.469 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.139 -53.326 -21.641 1.00 0.00 H new ATOM 21 N THR A 3 3.088 -54.052 -20.352 1.00 0.00 N ATOM 22 CA THR A 3 4.385 -53.677 -19.802 1.00 0.00 C ATOM 23 C THR A 3 5.513 -54.182 -20.696 1.00 0.00 C ATOM 24 O THR A 3 5.267 -54.771 -21.749 1.00 0.00 O ATOM 25 CB THR A 3 4.546 -54.259 -18.396 1.00 0.00 C ATOM 26 OG1 THR A 3 4.490 -55.666 -18.482 1.00 0.00 O ATOM 27 CG2 THR A 3 3.404 -53.774 -17.501 1.00 0.00 C ATOM 0 H THR A 3 3.062 -54.972 -20.791 1.00 0.00 H new ATOM 0 HA THR A 3 4.435 -52.589 -19.752 1.00 0.00 H new ATOM 0 HB THR A 3 5.499 -53.938 -17.974 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.594 -56.053 -17.588 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.523 -54.191 -16.501 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.423 -52.686 -17.445 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.451 -54.099 -17.919 1.00 0.00 H new ATOM 34 N THR A 4 6.749 -53.949 -20.269 1.00 0.00 N ATOM 35 CA THR A 4 7.908 -54.386 -21.040 1.00 0.00 C ATOM 36 C THR A 4 8.963 -54.995 -20.121 1.00 0.00 C ATOM 37 O THR A 4 8.999 -54.707 -18.925 1.00 0.00 O ATOM 38 CB THR A 4 8.510 -53.200 -21.796 1.00 0.00 C ATOM 39 OG1 THR A 4 8.292 -52.027 -21.043 1.00 0.00 O ATOM 40 CG2 THR A 4 7.823 -53.049 -23.155 1.00 0.00 C ATOM 0 H THR A 4 6.974 -53.464 -19.400 1.00 0.00 H new ATOM 0 HA THR A 4 7.582 -55.143 -21.753 1.00 0.00 H new ATOM 0 HB THR A 4 9.577 -53.366 -21.946 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.675 -51.259 -21.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.255 -52.203 -23.689 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.967 -53.958 -23.738 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.757 -52.878 -23.007 1.00 0.00 H new ATOM 47 N THR A 5 9.821 -55.836 -20.690 1.00 0.00 N ATOM 48 CA THR A 5 10.874 -56.480 -19.912 1.00 0.00 C ATOM 49 C THR A 5 12.073 -55.549 -19.761 1.00 0.00 C ATOM 50 O THR A 5 12.244 -54.609 -20.535 1.00 0.00 O ATOM 51 CB THR A 5 11.312 -57.775 -20.598 1.00 0.00 C ATOM 52 OG1 THR A 5 12.732 -57.824 -20.650 1.00 0.00 O ATOM 53 CG2 THR A 5 10.745 -57.820 -22.017 1.00 0.00 C ATOM 0 H THR A 5 9.809 -56.086 -21.679 1.00 0.00 H new ATOM 0 HA THR A 5 10.481 -56.710 -18.922 1.00 0.00 H new ATOM 0 HB THR A 5 10.939 -58.630 -20.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.015 -58.654 -21.088 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.058 -58.743 -22.505 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.656 -57.783 -21.975 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.116 -56.966 -22.584 1.00 0.00 H new ATOM 61 N PRO A 6 12.897 -55.801 -18.782 1.00 0.00 N ATOM 62 CA PRO A 6 14.107 -54.979 -18.509 1.00 0.00 C ATOM 63 C PRO A 6 14.880 -54.658 -19.786 1.00 0.00 C ATOM 64 O PRO A 6 15.595 -55.505 -20.321 1.00 0.00 O ATOM 65 CB PRO A 6 14.955 -55.844 -17.563 1.00 0.00 C ATOM 66 CG PRO A 6 14.198 -57.120 -17.339 1.00 0.00 C ATOM 67 CD PRO A 6 12.767 -56.897 -17.824 1.00 0.00 C ATOM 0 HA PRO A 6 13.846 -54.013 -18.077 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.933 -56.047 -17.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.128 -55.327 -16.619 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.663 -57.942 -17.883 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.207 -57.391 -16.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.358 -57.792 -18.292 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.101 -56.634 -17.002 1.00 0.00 H new