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= 0.117 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.076 -52.479 -20.502 1.00 0.00 N ATOM 8 CA PRO A 2 1.111 -53.198 -21.292 1.00 0.00 C ATOM 9 C PRO A 2 2.526 -52.814 -20.865 1.00 0.00 C ATOM 10 O PRO A 2 3.011 -51.732 -21.192 1.00 0.00 O ATOM 11 CB PRO A 2 0.846 -52.775 -22.746 1.00 0.00 C ATOM 12 CG PRO A 2 -0.326 -51.838 -22.724 1.00 0.00 C ATOM 13 CD PRO A 2 -0.540 -51.403 -21.277 1.00 0.00 C ATOM 0 HA PRO A 2 1.049 -54.277 -21.148 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.723 -52.286 -23.171 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.633 -53.645 -23.368 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.137 -50.973 -23.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.218 -52.330 -23.112 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.069 -50.441 -21.073 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.599 -51.295 -21.043 1.00 0.00 H new ATOM 21 N THR A 3 3.180 -53.709 -20.132 1.00 0.00 N ATOM 22 CA THR A 3 4.538 -53.454 -19.666 1.00 0.00 C ATOM 23 C THR A 3 5.556 -54.087 -20.608 1.00 0.00 C ATOM 24 O THR A 3 5.231 -55.000 -21.366 1.00 0.00 O ATOM 25 CB THR A 3 4.721 -54.021 -18.256 1.00 0.00 C ATOM 26 OG1 THR A 3 4.605 -55.426 -18.317 1.00 0.00 O ATOM 27 CG2 THR A 3 3.632 -53.476 -17.331 1.00 0.00 C ATOM 0 H THR A 3 2.795 -54.611 -19.850 1.00 0.00 H new ATOM 0 HA THR A 3 4.700 -52.376 -19.648 1.00 0.00 H new ATOM 0 HB THR A 3 5.699 -53.733 -17.871 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.722 -55.803 -17.420 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.768 -53.883 -16.329 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.698 -52.389 -17.293 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.653 -53.767 -17.711 1.00 0.00 H new ATOM 34 N THR A 4 6.790 -53.596 -20.554 1.00 0.00 N ATOM 35 CA THR A 4 7.848 -54.122 -21.408 1.00 0.00 C ATOM 36 C THR A 4 8.779 -55.031 -20.611 1.00 0.00 C ATOM 37 O THR A 4 8.764 -55.024 -19.380 1.00 0.00 O ATOM 38 CB THR A 4 8.653 -52.970 -22.013 1.00 0.00 C ATOM 39 OG1 THR A 4 9.104 -52.137 -20.967 1.00 0.00 O ATOM 40 CG2 THR A 4 7.763 -52.149 -22.947 1.00 0.00 C ATOM 0 H THR A 4 7.080 -52.841 -19.933 1.00 0.00 H new ATOM 0 HA THR A 4 7.388 -54.703 -22.207 1.00 0.00 H new ATOM 0 HB THR A 4 9.496 -53.370 -22.575 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.623 -51.395 -21.341 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.342 -51.330 -23.375 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.390 -52.787 -23.748 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.922 -51.744 -22.385 1.00 0.00 H new ATOM 47 N THR A 5 9.586 -55.812 -21.321 1.00 0.00 N ATOM 48 CA THR A 5 10.516 -56.726 -20.667 1.00 0.00 C ATOM 49 C THR A 5 11.785 -55.990 -20.248 1.00 0.00 C ATOM 50 O THR A 5 12.147 -54.970 -20.834 1.00 0.00 O ATOM 51 CB THR A 5 10.878 -57.871 -21.617 1.00 0.00 C ATOM 52 OG1 THR A 5 10.804 -57.410 -22.959 1.00 0.00 O ATOM 53 CG2 THR A 5 9.900 -59.029 -21.419 1.00 0.00 C ATOM 0 H THR A 5 9.616 -55.831 -22.340 1.00 0.00 H new ATOM 0 HA THR A 5 10.034 -57.131 -19.777 1.00 0.00 H new ATOM 0 HB THR A 5 11.891 -58.214 -21.405 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.037 -58.141 -23.569 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.159 -59.843 -22.096 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.957 -59.381 -20.389 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.886 -58.689 -21.631 1.00 0.00 H new ATOM 61 N PRO A 6 12.458 -56.492 -19.249 1.00 0.00 N ATOM 62 CA PRO A 6 13.709 -55.880 -18.724 1.00 0.00 C ATOM 63 C PRO A 6 14.653 -55.460 -19.847 1.00 0.00 C ATOM 64 O PRO A 6 15.320 -56.296 -20.456 1.00 0.00 O ATOM 65 CB PRO A 6 14.343 -56.982 -17.861 1.00 0.00 C ATOM 66 CG PRO A 6 13.434 -58.173 -17.932 1.00 0.00 C ATOM 67 CD PRO A 6 12.101 -57.701 -18.509 1.00 0.00 C ATOM 0 HA PRO A 6 13.505 -54.969 -18.161 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.338 -57.234 -18.228 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.459 -56.646 -16.831 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.869 -58.950 -18.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.291 -58.606 -16.942 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.657 -58.454 -19.160 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.375 -57.491 -17.723 1.00 0.00 H new