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= 0.00131 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.598 -53.643 -19.519 1.00 0.00 N ATOM 8 CA PRO A 2 0.567 -54.342 -20.123 1.00 0.00 C ATOM 9 C PRO A 2 1.891 -53.687 -19.736 1.00 0.00 C ATOM 10 O PRO A 2 1.917 -52.555 -19.251 1.00 0.00 O ATOM 11 CB PRO A 2 0.333 -54.239 -21.639 1.00 0.00 C ATOM 12 CG PRO A 2 -0.950 -53.486 -21.835 1.00 0.00 C ATOM 13 CD PRO A 2 -1.674 -53.453 -20.491 1.00 0.00 C ATOM 0 HA PRO A 2 0.640 -55.372 -19.775 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.161 -53.722 -22.123 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.271 -55.230 -22.088 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.750 -52.474 -22.188 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.567 -53.971 -22.591 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.191 -52.506 -20.337 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.423 -54.241 -20.419 1.00 0.00 H new ATOM 21 N THR A 3 2.987 -54.407 -19.951 1.00 0.00 N ATOM 22 CA THR A 3 4.308 -53.887 -19.619 1.00 0.00 C ATOM 23 C THR A 3 5.333 -54.324 -20.661 1.00 0.00 C ATOM 24 O THR A 3 5.142 -55.322 -21.355 1.00 0.00 O ATOM 25 CB THR A 3 4.736 -54.390 -18.238 1.00 0.00 C ATOM 26 OG1 THR A 3 4.894 -55.791 -18.298 1.00 0.00 O ATOM 27 CG2 THR A 3 3.656 -54.059 -17.208 1.00 0.00 C ATOM 0 H THR A 3 2.987 -55.345 -20.351 1.00 0.00 H new ATOM 0 HA THR A 3 4.257 -52.798 -19.609 1.00 0.00 H new ATOM 0 HB THR A 3 5.671 -53.911 -17.948 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.170 -56.127 -17.420 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.966 -54.419 -16.227 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.510 -52.980 -17.168 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.721 -54.542 -17.493 1.00 0.00 H new ATOM 34 N THR A 4 6.421 -53.568 -20.765 1.00 0.00 N ATOM 35 CA THR A 4 7.471 -53.887 -21.727 1.00 0.00 C ATOM 36 C THR A 4 8.665 -54.525 -21.025 1.00 0.00 C ATOM 37 O THR A 4 8.721 -54.577 -19.796 1.00 0.00 O ATOM 38 CB THR A 4 7.920 -52.615 -22.450 1.00 0.00 C ATOM 39 OG1 THR A 4 8.169 -51.614 -21.487 1.00 0.00 O ATOM 40 CG2 THR A 4 6.814 -52.134 -23.389 1.00 0.00 C ATOM 0 H THR A 4 6.599 -52.737 -20.201 1.00 0.00 H new ATOM 0 HA THR A 4 7.071 -54.595 -22.453 1.00 0.00 H new ATOM 0 HB THR A 4 8.820 -52.822 -23.029 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.459 -50.793 -21.936 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.140 -51.228 -23.901 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.599 -52.909 -24.125 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.914 -51.921 -22.812 1.00 0.00 H new ATOM 47 N THR A 5 9.620 -55.009 -21.813 1.00 0.00 N ATOM 48 CA THR A 5 10.808 -55.644 -21.256 1.00 0.00 C ATOM 49 C THR A 5 11.836 -54.594 -20.847 1.00 0.00 C ATOM 50 O THR A 5 11.675 -53.407 -21.133 1.00 0.00 O ATOM 51 CB THR A 5 11.426 -56.592 -22.286 1.00 0.00 C ATOM 52 OG1 THR A 5 12.579 -55.987 -22.853 1.00 0.00 O ATOM 53 CG2 THR A 5 10.407 -56.884 -23.389 1.00 0.00 C ATOM 0 H THR A 5 9.595 -54.974 -22.832 1.00 0.00 H new ATOM 0 HA THR A 5 10.513 -56.210 -20.373 1.00 0.00 H new ATOM 0 HB THR A 5 11.708 -57.525 -21.798 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.976 -56.594 -23.512 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.848 -57.559 -24.122 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.523 -57.349 -22.953 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.123 -55.952 -23.878 1.00 0.00 H new ATOM 61 N PRO A 6 12.882 -55.013 -20.189 1.00 0.00 N ATOM 62 CA PRO A 6 13.970 -54.107 -19.734 1.00 0.00 C ATOM 63 C PRO A 6 14.881 -53.685 -20.883 1.00 0.00 C ATOM 64 O PRO A 6 15.580 -54.511 -21.470 1.00 0.00 O ATOM 65 CB PRO A 6 14.748 -54.932 -18.697 1.00 0.00 C ATOM 66 CG PRO A 6 14.071 -56.268 -18.602 1.00 0.00 C ATOM 67 CD PRO A 6 13.143 -56.399 -19.806 1.00 0.00 C ATOM 0 HA PRO A 6 13.573 -53.178 -19.324 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.789 -55.048 -18.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.750 -54.431 -17.729 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.808 -57.071 -18.597 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.507 -56.347 -17.673 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.613 -56.957 -20.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.223 -56.924 -19.548 1.00 0.00 H new