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= 0.00289 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.112 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.499 -53.222 -20.723 1.00 0.00 N ATOM 8 CA PRO A 2 0.614 -54.119 -21.133 1.00 0.00 C ATOM 9 C PRO A 2 1.979 -53.529 -20.791 1.00 0.00 C ATOM 10 O PRO A 2 2.311 -52.421 -21.213 1.00 0.00 O ATOM 11 CB PRO A 2 0.449 -54.265 -22.655 1.00 0.00 C ATOM 12 CG PRO A 2 -0.745 -53.445 -23.047 1.00 0.00 C ATOM 13 CD PRO A 2 -1.513 -53.111 -21.770 1.00 0.00 C ATOM 0 HA PRO A 2 0.573 -55.074 -20.610 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.342 -53.919 -23.175 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.306 -55.310 -22.929 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.433 -52.533 -23.556 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.378 -53.997 -23.741 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.941 -52.109 -21.810 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.338 -53.804 -21.605 1.00 0.00 H new ATOM 21 N THR A 3 2.766 -54.276 -20.024 1.00 0.00 N ATOM 22 CA THR A 3 4.093 -53.817 -19.631 1.00 0.00 C ATOM 23 C THR A 3 5.157 -54.393 -20.561 1.00 0.00 C ATOM 24 O THR A 3 4.936 -55.410 -21.216 1.00 0.00 O ATOM 25 CB THR A 3 4.387 -54.240 -18.190 1.00 0.00 C ATOM 26 OG1 THR A 3 4.447 -55.649 -18.138 1.00 0.00 O ATOM 27 CG2 THR A 3 3.266 -53.759 -17.269 1.00 0.00 C ATOM 0 H THR A 3 2.510 -55.196 -19.664 1.00 0.00 H new ATOM 0 HA THR A 3 4.116 -52.730 -19.701 1.00 0.00 H new ATOM 0 HB THR A 3 5.332 -53.804 -17.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.637 -55.935 -17.220 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.481 -54.063 -16.245 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.196 -52.672 -17.318 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.320 -54.198 -17.587 1.00 0.00 H new ATOM 34 N THR A 4 6.311 -53.736 -20.611 1.00 0.00 N ATOM 35 CA THR A 4 7.403 -54.193 -21.463 1.00 0.00 C ATOM 36 C THR A 4 8.481 -54.877 -20.631 1.00 0.00 C ATOM 37 O THR A 4 8.483 -54.788 -19.404 1.00 0.00 O ATOM 38 CB THR A 4 8.010 -53.007 -22.214 1.00 0.00 C ATOM 39 OG1 THR A 4 8.341 -52.003 -21.279 1.00 0.00 O ATOM 40 CG2 THR A 4 6.990 -52.441 -23.204 1.00 0.00 C ATOM 0 H THR A 4 6.514 -52.892 -20.076 1.00 0.00 H new ATOM 0 HA THR A 4 7.004 -54.911 -22.180 1.00 0.00 H new ATOM 0 HB THR A 4 8.897 -53.334 -22.756 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.733 -51.237 -21.747 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.429 -51.597 -23.736 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.710 -53.214 -23.919 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.104 -52.109 -22.663 1.00 0.00 H new ATOM 47 N THR A 5 9.399 -55.561 -21.308 1.00 0.00 N ATOM 48 CA THR A 5 10.477 -56.261 -20.620 1.00 0.00 C ATOM 49 C THR A 5 11.608 -55.297 -20.276 1.00 0.00 C ATOM 50 O THR A 5 11.783 -54.268 -20.929 1.00 0.00 O ATOM 51 CB THR A 5 11.016 -57.388 -21.504 1.00 0.00 C ATOM 52 OG1 THR A 5 10.821 -57.050 -22.870 1.00 0.00 O ATOM 53 CG2 THR A 5 10.274 -58.688 -21.187 1.00 0.00 C ATOM 0 H THR A 5 9.418 -55.645 -22.324 1.00 0.00 H new ATOM 0 HA THR A 5 10.080 -56.682 -19.696 1.00 0.00 H new ATOM 0 HB THR A 5 12.080 -57.524 -21.311 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.167 -57.770 -23.438 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.659 -59.490 -21.817 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.424 -58.947 -20.139 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.209 -58.555 -21.379 1.00 0.00 H new ATOM 61 N PRO A 6 12.371 -55.615 -19.265 1.00 0.00 N ATOM 62 CA PRO A 6 13.504 -54.767 -18.808 1.00 0.00 C ATOM 63 C PRO A 6 14.349 -54.264 -19.976 1.00 0.00 C ATOM 64 O PRO A 6 14.528 -54.964 -20.972 1.00 0.00 O ATOM 65 CB PRO A 6 14.330 -55.690 -17.896 1.00 0.00 C ATOM 66 CG PRO A 6 13.636 -57.020 -17.876 1.00 0.00 C ATOM 67 CD PRO A 6 12.234 -56.817 -18.446 1.00 0.00 C ATOM 0 HA PRO A 6 13.154 -53.870 -18.297 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.349 -55.792 -18.271 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.400 -55.276 -16.890 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.188 -57.749 -18.468 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.583 -57.409 -16.859 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.914 -57.673 -19.040 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.495 -56.683 -17.656 1.00 0.00 H new