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= -0.388 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.767 -53.590 -20.292 1.00 0.00 N ATOM 8 CA PRO A 2 0.475 -54.261 -20.761 1.00 0.00 C ATOM 9 C PRO A 2 1.730 -53.611 -20.183 1.00 0.00 C ATOM 10 O PRO A 2 1.675 -52.507 -19.641 1.00 0.00 O ATOM 11 CB PRO A 2 0.439 -54.110 -22.291 1.00 0.00 C ATOM 12 CG PRO A 2 -0.816 -53.359 -22.628 1.00 0.00 C ATOM 13 CD PRO A 2 -1.709 -53.376 -21.389 1.00 0.00 C ATOM 0 HA PRO A 2 0.514 -55.302 -20.440 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.318 -53.572 -22.646 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.446 -55.087 -22.775 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.583 -52.335 -22.919 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.325 -53.822 -23.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.253 -52.439 -21.274 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.452 -54.172 -21.441 1.00 0.00 H new ATOM 21 N THR A 3 2.857 -54.304 -20.303 1.00 0.00 N ATOM 22 CA THR A 3 4.119 -53.785 -19.788 1.00 0.00 C ATOM 23 C THR A 3 5.271 -54.159 -20.715 1.00 0.00 C ATOM 24 O THR A 3 5.063 -54.767 -21.765 1.00 0.00 O ATOM 25 CB THR A 3 4.384 -54.347 -18.389 1.00 0.00 C ATOM 26 OG1 THR A 3 4.452 -55.754 -18.475 1.00 0.00 O ATOM 27 CG2 THR A 3 3.238 -53.965 -17.451 1.00 0.00 C ATOM 0 H THR A 3 2.923 -55.219 -20.749 1.00 0.00 H new ATOM 0 HA THR A 3 4.048 -52.699 -19.735 1.00 0.00 H new ATOM 0 HB THR A 3 5.319 -53.941 -18.002 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.623 -56.128 -17.586 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.432 -54.368 -16.457 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.161 -52.879 -17.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.303 -54.376 -17.833 1.00 0.00 H new ATOM 34 N THR A 4 6.486 -53.793 -20.320 1.00 0.00 N ATOM 35 CA THR A 4 7.664 -54.096 -21.124 1.00 0.00 C ATOM 36 C THR A 4 8.805 -54.586 -20.239 1.00 0.00 C ATOM 37 O THR A 4 8.873 -54.253 -19.056 1.00 0.00 O ATOM 38 CB THR A 4 8.109 -52.848 -21.890 1.00 0.00 C ATOM 39 OG1 THR A 4 8.466 -51.851 -20.958 1.00 0.00 O ATOM 40 CG2 THR A 4 6.956 -52.329 -22.751 1.00 0.00 C ATOM 0 H THR A 4 6.680 -53.290 -19.454 1.00 0.00 H new ATOM 0 HA THR A 4 7.405 -54.883 -21.832 1.00 0.00 H new ATOM 0 HB THR A 4 8.956 -53.095 -22.530 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.755 -51.045 -21.435 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.279 -51.441 -23.294 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.657 -53.100 -23.461 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.110 -52.076 -22.112 1.00 0.00 H new ATOM 47 N THR A 5 9.700 -55.378 -20.820 1.00 0.00 N ATOM 48 CA THR A 5 10.833 -55.912 -20.073 1.00 0.00 C ATOM 49 C THR A 5 11.959 -54.885 -20.002 1.00 0.00 C ATOM 50 O THR A 5 12.024 -53.961 -20.813 1.00 0.00 O ATOM 51 CB THR A 5 11.345 -57.189 -20.741 1.00 0.00 C ATOM 52 OG1 THR A 5 12.760 -57.126 -20.858 1.00 0.00 O ATOM 53 CG2 THR A 5 10.722 -57.325 -22.131 1.00 0.00 C ATOM 0 H THR A 5 9.664 -55.663 -21.799 1.00 0.00 H new ATOM 0 HA THR A 5 10.501 -56.141 -19.060 1.00 0.00 H new ATOM 0 HB THR A 5 11.068 -58.052 -20.136 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.090 -57.944 -21.285 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.088 -58.235 -22.606 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.637 -57.374 -22.040 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.997 -56.463 -22.739 1.00 0.00 H new ATOM 61 N PRO A 6 12.840 -55.036 -19.051 1.00 0.00 N ATOM 62 CA PRO A 6 13.988 -54.111 -18.855 1.00 0.00 C ATOM 63 C PRO A 6 14.679 -53.770 -20.172 1.00 0.00 C ATOM 64 O PRO A 6 15.484 -54.549 -20.682 1.00 0.00 O ATOM 65 CB PRO A 6 14.941 -54.874 -17.921 1.00 0.00 C ATOM 66 CG PRO A 6 14.300 -56.199 -17.628 1.00 0.00 C ATOM 67 CD PRO A 6 12.838 -56.107 -18.057 1.00 0.00 C ATOM 0 HA PRO A 6 13.667 -53.155 -18.441 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.914 -55.012 -18.392 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.109 -54.315 -17.001 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.808 -56.998 -18.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.374 -56.434 -16.566 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.484 -57.047 -18.481 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.187 -55.872 -17.215 1.00 0.00 H new