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= -0.351 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.226 -52.377 -20.063 1.00 0.00 N ATOM 8 CA PRO A 2 0.905 -53.066 -20.740 1.00 0.00 C ATOM 9 C PRO A 2 2.250 -52.711 -20.111 1.00 0.00 C ATOM 10 O PRO A 2 2.394 -51.663 -19.481 1.00 0.00 O ATOM 11 CB PRO A 2 0.839 -52.575 -22.195 1.00 0.00 C ATOM 12 CG PRO A 2 -0.322 -51.628 -22.285 1.00 0.00 C ATOM 13 CD PRO A 2 -1.168 -51.816 -21.029 1.00 0.00 C ATOM 0 HA PRO A 2 0.822 -54.150 -20.655 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.766 -52.076 -22.476 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.707 -53.413 -22.879 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.028 -50.599 -22.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.913 -51.830 -23.179 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.585 -50.871 -20.681 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.007 -52.488 -21.208 1.00 0.00 H new ATOM 21 N THR A 3 3.230 -53.590 -20.285 1.00 0.00 N ATOM 22 CA THR A 3 4.558 -53.361 -19.730 1.00 0.00 C ATOM 23 C THR A 3 5.634 -53.870 -20.684 1.00 0.00 C ATOM 24 O THR A 3 5.334 -54.330 -21.786 1.00 0.00 O ATOM 25 CB THR A 3 4.692 -54.071 -18.382 1.00 0.00 C ATOM 26 OG1 THR A 3 4.472 -55.451 -18.575 1.00 0.00 O ATOM 27 CG2 THR A 3 3.640 -53.538 -17.408 1.00 0.00 C ATOM 0 H THR A 3 3.131 -54.463 -20.803 1.00 0.00 H new ATOM 0 HA THR A 3 4.691 -52.288 -19.590 1.00 0.00 H new ATOM 0 HB THR A 3 5.687 -53.894 -17.974 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.557 -55.919 -17.718 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.740 -54.047 -16.450 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.785 -52.467 -17.267 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.644 -53.719 -17.813 1.00 0.00 H new ATOM 34 N THR A 4 6.889 -53.784 -20.253 1.00 0.00 N ATOM 35 CA THR A 4 8.002 -54.240 -21.078 1.00 0.00 C ATOM 36 C THR A 4 9.008 -55.019 -20.237 1.00 0.00 C ATOM 37 O THR A 4 9.140 -54.785 -19.036 1.00 0.00 O ATOM 38 CB THR A 4 8.696 -53.042 -21.728 1.00 0.00 C ATOM 39 OG1 THR A 4 9.256 -52.239 -20.710 1.00 0.00 O ATOM 40 CG2 THR A 4 7.675 -52.210 -22.506 1.00 0.00 C ATOM 0 H THR A 4 7.159 -53.406 -19.345 1.00 0.00 H new ATOM 0 HA THR A 4 7.609 -54.896 -21.854 1.00 0.00 H new ATOM 0 HB THR A 4 9.471 -53.394 -22.409 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.706 -51.467 -21.113 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.175 -51.358 -22.967 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.219 -52.826 -23.281 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.902 -51.852 -21.825 1.00 0.00 H new ATOM 47 N THR A 5 9.715 -55.946 -20.876 1.00 0.00 N ATOM 48 CA THR A 5 10.704 -56.756 -20.175 1.00 0.00 C ATOM 49 C THR A 5 12.024 -56.002 -20.051 1.00 0.00 C ATOM 50 O THR A 5 12.288 -55.062 -20.802 1.00 0.00 O ATOM 51 CB THR A 5 10.933 -58.069 -20.929 1.00 0.00 C ATOM 52 OG1 THR A 5 12.329 -58.302 -21.055 1.00 0.00 O ATOM 53 CG2 THR A 5 10.301 -57.978 -22.318 1.00 0.00 C ATOM 0 H THR A 5 9.622 -56.154 -21.870 1.00 0.00 H new ATOM 0 HA THR A 5 10.327 -56.972 -19.175 1.00 0.00 H new ATOM 0 HB THR A 5 10.475 -58.891 -20.378 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.478 -59.143 -21.536 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.464 -58.913 -22.854 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.230 -57.799 -22.220 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.757 -57.158 -22.872 1.00 0.00 H new ATOM 61 N PRO A 6 12.848 -56.398 -19.120 1.00 0.00 N ATOM 62 CA PRO A 6 14.167 -55.755 -18.877 1.00 0.00 C ATOM 63 C PRO A 6 14.920 -55.486 -20.178 1.00 0.00 C ATOM 64 O PRO A 6 15.542 -56.386 -20.743 1.00 0.00 O ATOM 65 CB PRO A 6 14.931 -56.762 -18.003 1.00 0.00 C ATOM 66 CG PRO A 6 14.020 -57.935 -17.788 1.00 0.00 C ATOM 67 CD PRO A 6 12.612 -57.505 -18.196 1.00 0.00 C ATOM 0 HA PRO A 6 14.056 -54.781 -18.400 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.854 -57.075 -18.492 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.211 -56.312 -17.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.347 -58.788 -18.382 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.038 -58.248 -16.744 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.067 -58.318 -18.675 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.023 -57.190 -17.335 1.00 0.00 H new