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= -0.365 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.787 -55.900 -19.160 1.00 0.00 N ATOM 8 CA PRO A 2 1.398 -55.769 -20.510 1.00 0.00 C ATOM 9 C PRO A 2 2.156 -54.455 -20.668 1.00 0.00 C ATOM 10 O PRO A 2 1.578 -53.374 -20.547 1.00 0.00 O ATOM 11 CB PRO A 2 0.207 -55.832 -21.479 1.00 0.00 C ATOM 12 CG PRO A 2 -1.030 -55.992 -20.645 1.00 0.00 C ATOM 13 CD PRO A 2 -0.587 -56.392 -19.240 1.00 0.00 C ATOM 0 HA PRO A 2 2.134 -56.552 -20.695 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.151 -54.925 -22.081 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.316 -56.667 -22.171 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.597 -55.062 -20.618 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.685 -56.752 -21.072 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.220 -55.940 -18.476 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.635 -57.471 -19.096 1.00 0.00 H new ATOM 21 N THR A 3 3.453 -54.554 -20.941 1.00 0.00 N ATOM 22 CA THR A 3 4.281 -53.365 -21.114 1.00 0.00 C ATOM 23 C THR A 3 5.332 -53.598 -22.195 1.00 0.00 C ATOM 24 O THR A 3 5.016 -53.634 -23.384 1.00 0.00 O ATOM 25 CB THR A 3 4.971 -53.013 -19.795 1.00 0.00 C ATOM 26 OG1 THR A 3 5.215 -54.205 -19.080 1.00 0.00 O ATOM 27 CG2 THR A 3 4.062 -52.113 -18.958 1.00 0.00 C ATOM 0 H THR A 3 3.951 -55.438 -21.047 1.00 0.00 H new ATOM 0 HA THR A 3 3.639 -52.538 -21.419 1.00 0.00 H new ATOM 0 HB THR A 3 5.906 -52.492 -20.001 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.659 -53.993 -18.232 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.559 -51.866 -18.020 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.850 -51.197 -19.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.128 -52.634 -18.748 1.00 0.00 H new ATOM 34 N THR A 4 6.583 -53.754 -21.773 1.00 0.00 N ATOM 35 CA THR A 4 7.673 -53.982 -22.714 1.00 0.00 C ATOM 36 C THR A 4 8.640 -55.029 -22.170 1.00 0.00 C ATOM 37 O THR A 4 8.359 -55.686 -21.167 1.00 0.00 O ATOM 38 CB THR A 4 8.424 -52.674 -22.971 1.00 0.00 C ATOM 39 OG1 THR A 4 8.061 -51.742 -21.976 1.00 0.00 O ATOM 40 CG2 THR A 4 8.036 -52.112 -24.339 1.00 0.00 C ATOM 0 H THR A 4 6.865 -53.727 -20.793 1.00 0.00 H new ATOM 0 HA THR A 4 7.250 -54.347 -23.650 1.00 0.00 H new ATOM 0 HB THR A 4 9.498 -52.860 -22.948 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.537 -50.899 -22.128 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.574 -51.181 -24.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.294 -52.833 -25.115 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.963 -51.921 -24.363 1.00 0.00 H new ATOM 47 N THR A 5 9.780 -55.177 -22.836 1.00 0.00 N ATOM 48 CA THR A 5 10.782 -56.148 -22.411 1.00 0.00 C ATOM 49 C THR A 5 11.651 -55.569 -21.299 1.00 0.00 C ATOM 50 O THR A 5 11.731 -54.352 -21.129 1.00 0.00 O ATOM 51 CB THR A 5 11.664 -56.542 -23.597 1.00 0.00 C ATOM 52 OG1 THR A 5 13.030 -56.486 -23.209 1.00 0.00 O ATOM 53 CG2 THR A 5 11.422 -55.578 -24.760 1.00 0.00 C ATOM 0 H THR A 5 10.032 -54.641 -23.666 1.00 0.00 H new ATOM 0 HA THR A 5 10.267 -57.031 -22.032 1.00 0.00 H new ATOM 0 HB THR A 5 11.416 -57.556 -23.912 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.596 -56.740 -23.968 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.051 -55.861 -25.604 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.374 -55.623 -25.058 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.668 -54.563 -24.448 1.00 0.00 H new ATOM 61 N PRO A 6 12.296 -56.419 -20.547 1.00 0.00 N ATOM 62 CA PRO A 6 13.177 -56.002 -19.424 1.00 0.00 C ATOM 63 C PRO A 6 14.084 -54.836 -19.810 1.00 0.00 C ATOM 64 O PRO A 6 14.362 -54.617 -20.989 1.00 0.00 O ATOM 65 CB PRO A 6 14.007 -57.254 -19.102 1.00 0.00 C ATOM 66 CG PRO A 6 13.569 -58.328 -20.054 1.00 0.00 C ATOM 67 CD PRO A 6 12.256 -57.873 -20.688 1.00 0.00 C ATOM 0 HA PRO A 6 12.598 -55.648 -18.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.072 -57.050 -19.214 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.849 -57.566 -18.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.327 -58.494 -20.820 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.434 -59.274 -19.529 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.190 -58.173 -21.734 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.394 -58.302 -20.178 1.00 0.00 H new