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 51:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.317 -53.809 -20.992 1.00 0.00 N ATOM 8 CA PRO A 2 0.918 -54.501 -21.447 1.00 0.00 C ATOM 9 C PRO A 2 2.181 -53.805 -20.947 1.00 0.00 C ATOM 10 O PRO A 2 2.423 -52.638 -21.256 1.00 0.00 O ATOM 11 CB PRO A 2 0.842 -54.453 -22.982 1.00 0.00 C ATOM 12 CG PRO A 2 -0.427 -53.736 -23.337 1.00 0.00 C ATOM 13 CD PRO A 2 -1.288 -53.675 -22.077 1.00 0.00 C ATOM 0 HA PRO A 2 0.974 -55.518 -21.058 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.707 -53.933 -23.395 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.846 -55.460 -23.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.211 -52.732 -23.702 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.953 -54.260 -24.136 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.836 -52.735 -22.011 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.026 -54.477 -22.056 1.00 0.00 H new ATOM 21 N THR A 3 2.981 -54.530 -20.171 1.00 0.00 N ATOM 22 CA THR A 3 4.216 -53.972 -19.632 1.00 0.00 C ATOM 23 C THR A 3 5.405 -54.356 -20.507 1.00 0.00 C ATOM 24 O THR A 3 5.255 -55.086 -21.488 1.00 0.00 O ATOM 25 CB THR A 3 4.444 -54.482 -18.207 1.00 0.00 C ATOM 26 OG1 THR A 3 4.619 -55.882 -18.253 1.00 0.00 O ATOM 27 CG2 THR A 3 3.222 -54.166 -17.343 1.00 0.00 C ATOM 0 H THR A 3 2.798 -55.497 -19.903 1.00 0.00 H new ATOM 0 HA THR A 3 4.124 -52.886 -19.618 1.00 0.00 H new ATOM 0 HB THR A 3 5.324 -53.999 -17.781 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.768 -56.223 -17.346 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.389 -54.531 -16.330 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.062 -53.088 -17.319 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.343 -54.654 -17.764 1.00 0.00 H new ATOM 34 N THR A 4 6.584 -53.861 -20.147 1.00 0.00 N ATOM 35 CA THR A 4 7.792 -54.160 -20.908 1.00 0.00 C ATOM 36 C THR A 4 8.953 -54.471 -19.969 1.00 0.00 C ATOM 37 O THR A 4 8.955 -54.057 -18.810 1.00 0.00 O ATOM 38 CB THR A 4 8.158 -52.969 -21.798 1.00 0.00 C ATOM 39 OG1 THR A 4 8.421 -51.856 -20.974 1.00 0.00 O ATOM 40 CG2 THR A 4 6.987 -52.635 -22.722 1.00 0.00 C ATOM 0 H THR A 4 6.729 -53.255 -19.339 1.00 0.00 H new ATOM 0 HA THR A 4 7.599 -55.033 -21.531 1.00 0.00 H new ATOM 0 HB THR A 4 9.034 -53.215 -22.399 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.659 -51.086 -21.531 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.252 -51.787 -23.353 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.761 -53.497 -23.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.112 -52.382 -22.123 1.00 0.00 H new ATOM 47 N THR A 5 9.939 -55.203 -20.478 1.00 0.00 N ATOM 48 CA THR A 5 11.100 -55.567 -19.674 1.00 0.00 C ATOM 49 C THR A 5 12.113 -54.426 -19.647 1.00 0.00 C ATOM 50 O THR A 5 12.157 -53.600 -20.558 1.00 0.00 O ATOM 51 CB THR A 5 11.759 -56.824 -20.246 1.00 0.00 C ATOM 52 OG1 THR A 5 11.512 -56.891 -21.644 1.00 0.00 O ATOM 53 CG2 THR A 5 11.179 -58.063 -19.564 1.00 0.00 C ATOM 0 H THR A 5 9.958 -55.553 -21.436 1.00 0.00 H new ATOM 0 HA THR A 5 10.765 -55.764 -18.656 1.00 0.00 H new ATOM 0 HB THR A 5 12.834 -56.784 -20.067 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.754 -56.037 -22.060 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.650 -58.957 -19.973 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.369 -58.011 -18.492 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.104 -58.106 -19.740 1.00 0.00 H new ATOM 61 N PRO A 6 12.918 -54.374 -18.623 1.00 0.00 N ATOM 62 CA PRO A 6 13.951 -53.315 -18.456 1.00 0.00 C ATOM 63 C PRO A 6 14.716 -53.055 -19.750 1.00 0.00 C ATOM 64 O PRO A 6 15.142 -53.990 -20.429 1.00 0.00 O ATOM 65 CB PRO A 6 14.889 -53.861 -17.368 1.00 0.00 C ATOM 66 CG PRO A 6 14.356 -55.205 -16.963 1.00 0.00 C ATOM 67 CD PRO A 6 12.934 -55.318 -17.507 1.00 0.00 C ATOM 0 HA PRO A 6 13.505 -52.358 -18.186 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.908 -53.948 -17.745 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.922 -53.186 -16.513 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.983 -56.002 -17.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.361 -55.308 -15.878 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.710 -56.333 -17.837 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.193 -55.058 -16.751 1.00 0.00 H new