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 64:sc= 0.0561 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.397 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.419 -54.158 -18.917 1.00 0.00 N ATOM 8 CA PRO A 2 0.785 -54.848 -19.456 1.00 0.00 C ATOM 9 C PRO A 2 1.941 -53.880 -19.696 1.00 0.00 C ATOM 10 O PRO A 2 1.785 -52.667 -19.557 1.00 0.00 O ATOM 11 CB PRO A 2 0.310 -55.470 -20.779 1.00 0.00 C ATOM 12 CG PRO A 2 -1.137 -55.105 -20.941 1.00 0.00 C ATOM 13 CD PRO A 2 -1.637 -54.602 -19.590 1.00 0.00 C ATOM 0 HA PRO A 2 1.170 -55.588 -18.755 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.899 -55.093 -21.615 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.435 -56.553 -20.763 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.255 -54.336 -21.704 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.716 -55.969 -21.267 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.351 -53.787 -19.705 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.140 -55.390 -19.030 1.00 0.00 H new ATOM 21 N THR A 3 3.097 -54.425 -20.057 1.00 0.00 N ATOM 22 CA THR A 3 4.272 -53.601 -20.314 1.00 0.00 C ATOM 23 C THR A 3 5.093 -54.179 -21.461 1.00 0.00 C ATOM 24 O THR A 3 4.617 -55.032 -22.209 1.00 0.00 O ATOM 25 CB THR A 3 5.138 -53.518 -19.054 1.00 0.00 C ATOM 26 OG1 THR A 3 5.367 -54.826 -18.579 1.00 0.00 O ATOM 27 CG2 THR A 3 4.406 -52.721 -17.973 1.00 0.00 C ATOM 0 H THR A 3 3.246 -55.427 -20.178 1.00 0.00 H new ATOM 0 HA THR A 3 3.937 -52.601 -20.591 1.00 0.00 H new ATOM 0 HB THR A 3 6.081 -53.025 -19.290 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.922 -54.789 -17.772 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.027 -52.665 -17.079 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.204 -51.714 -18.338 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.465 -53.215 -17.731 1.00 0.00 H new ATOM 34 N THR A 4 6.329 -53.710 -21.593 1.00 0.00 N ATOM 35 CA THR A 4 7.207 -54.185 -22.657 1.00 0.00 C ATOM 36 C THR A 4 8.210 -55.197 -22.113 1.00 0.00 C ATOM 37 O THR A 4 8.055 -55.702 -21.002 1.00 0.00 O ATOM 38 CB THR A 4 7.957 -53.005 -23.281 1.00 0.00 C ATOM 39 OG1 THR A 4 7.935 -51.927 -22.373 1.00 0.00 O ATOM 40 CG2 THR A 4 7.262 -52.576 -24.575 1.00 0.00 C ATOM 0 H THR A 4 6.744 -53.007 -20.982 1.00 0.00 H new ATOM 0 HA THR A 4 6.595 -54.670 -23.418 1.00 0.00 H new ATOM 0 HB THR A 4 8.983 -53.298 -23.501 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.425 -52.173 -21.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.799 -51.736 -25.015 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.254 -53.410 -25.277 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.237 -52.276 -24.356 1.00 0.00 H new ATOM 47 N THR A 5 9.237 -55.488 -22.904 1.00 0.00 N ATOM 48 CA THR A 5 10.259 -56.444 -22.492 1.00 0.00 C ATOM 49 C THR A 5 11.297 -55.767 -21.601 1.00 0.00 C ATOM 50 O THR A 5 11.442 -54.545 -21.616 1.00 0.00 O ATOM 51 CB THR A 5 10.948 -57.037 -23.723 1.00 0.00 C ATOM 52 OG1 THR A 5 12.354 -57.026 -23.527 1.00 0.00 O ATOM 53 CG2 THR A 5 10.595 -56.204 -24.957 1.00 0.00 C ATOM 0 H THR A 5 9.384 -55.079 -23.827 1.00 0.00 H new ATOM 0 HA THR A 5 9.777 -57.242 -21.928 1.00 0.00 H new ATOM 0 HB THR A 5 10.610 -58.063 -23.871 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.797 -57.407 -24.314 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.086 -56.626 -25.834 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.515 -56.214 -25.106 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.932 -55.178 -24.812 1.00 0.00 H new ATOM 61 N PRO A 6 12.014 -56.541 -20.835 1.00 0.00 N ATOM 62 CA PRO A 6 13.063 -56.024 -19.914 1.00 0.00 C ATOM 63 C PRO A 6 13.944 -54.974 -20.586 1.00 0.00 C ATOM 64 O PRO A 6 13.731 -54.620 -21.746 1.00 0.00 O ATOM 65 CB PRO A 6 13.887 -57.265 -19.536 1.00 0.00 C ATOM 66 CG PRO A 6 13.278 -58.433 -20.255 1.00 0.00 C ATOM 67 CD PRO A 6 11.904 -57.997 -20.759 1.00 0.00 C ATOM 0 HA PRO A 6 12.628 -55.526 -19.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.931 -57.137 -19.823 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.871 -57.425 -18.458 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.911 -58.743 -21.087 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.187 -59.289 -19.587 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.676 -58.434 -21.731 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.111 -58.304 -20.078 1.00 0.00 H new