USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 29 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 1 ILE N :NH3+ -146:sc= 0.00828 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.300 -0.557 2.506 1.00 40.11 N1+ ATOM 2 CA ILE A 1 2.249 -1.349 1.265 1.00 34.12 C ATOM 3 C ILE A 1 3.450 -0.897 0.429 1.00 53.30 C ATOM 4 O ILE A 1 3.833 0.262 0.568 1.00 53.24 O ATOM 5 CB ILE A 1 0.899 -1.120 0.521 1.00 71.53 C ATOM 6 CG1 ILE A 1 -0.348 -1.267 1.430 1.00 61.53 C ATOM 7 CG2 ILE A 1 0.744 -1.989 -0.746 1.00 4.53 C ATOM 8 CD1 ILE A 1 -0.516 -2.646 2.089 1.00 25.34 C ATOM 0 H1 ILE A 1 1.950 -1.132 3.299 1.00 40.11 H new ATOM 0 H2 ILE A 1 3.281 -0.268 2.694 1.00 40.11 H new ATOM 0 H3 ILE A 1 1.704 0.289 2.403 1.00 40.11 H new ATOM 0 HA ILE A 1 2.301 -2.420 1.463 1.00 34.12 H new ATOM 0 HB ILE A 1 0.949 -0.078 0.206 1.00 71.53 H new ATOM 0 HG12 ILE A 1 -0.298 -0.511 2.213 1.00 61.53 H new ATOM 0 HG13 ILE A 1 -1.238 -1.054 0.837 1.00 61.53 H new ATOM 0 HG21 ILE A 1 -0.217 -1.780 -1.215 1.00 4.53 H new ATOM 0 HG22 ILE A 1 1.547 -1.758 -1.446 1.00 4.53 H new ATOM 0 HG23 ILE A 1 0.793 -3.043 -0.472 1.00 4.53 H new ATOM 0 HD11 ILE A 1 -1.416 -2.648 2.704 1.00 25.34 H new ATOM 0 HD12 ILE A 1 -0.602 -3.410 1.317 1.00 25.34 H new ATOM 0 HD13 ILE A 1 0.351 -2.859 2.714 1.00 25.34 H new ATOM 20 N LEU A 2 4.038 -1.767 -0.398 1.00 71.42 N ATOM 21 CA LEU A 2 5.135 -1.439 -1.305 1.00 24.11 C ATOM 22 C LEU A 2 4.972 -2.310 -2.563 1.00 40.34 C ATOM 23 O LEU A 2 5.280 -3.499 -2.483 1.00 51.24 O ATOM 24 CB LEU A 2 6.490 -1.599 -0.571 1.00 2.22 C ATOM 25 CG LEU A 2 7.759 -1.336 -1.416 1.00 12.41 C ATOM 26 CD1 LEU A 2 7.797 0.082 -2.010 1.00 12.02 C ATOM 27 CD2 LEU A 2 9.018 -1.594 -0.573 1.00 40.21 C ATOM 0 H LEU A 2 3.754 -2.745 -0.454 1.00 71.42 H new ATOM 0 HA LEU A 2 5.114 -0.398 -1.628 1.00 24.11 H new ATOM 0 HB2 LEU A 2 6.500 -0.921 0.282 1.00 2.22 H new ATOM 0 HB3 LEU A 2 6.547 -2.612 -0.173 1.00 2.22 H new ATOM 0 HG LEU A 2 7.731 -2.029 -2.257 1.00 12.41 H new ATOM 0 HD11 LEU A 2 8.710 0.208 -2.592 1.00 12.02 H new ATOM 0 HD12 LEU A 2 6.931 0.229 -2.656 1.00 12.02 H new ATOM 0 HD13 LEU A 2 7.777 0.815 -1.203 1.00 12.02 H new ATOM 0 HD21 LEU A 2 9.905 -1.406 -1.177 1.00 40.21 H new ATOM 0 HD22 LEU A 2 9.020 -0.929 0.291 1.00 40.21 H new ATOM 0 HD23 LEU A 2 9.023 -2.630 -0.234 1.00 40.21 H new ATOM 39 N PRO A 3 4.459 -1.787 -3.699 1.00 23.24 N ATOM 40 CA PRO A 3 4.322 -2.560 -4.942 1.00 73.32 C ATOM 41 C PRO A 3 5.683 -2.633 -5.666 1.00 72.03 C ATOM 42 O PRO A 3 5.923 -1.920 -6.639 1.00 62.03 O ATOM 43 CB PRO A 3 3.259 -1.788 -5.743 1.00 72.14 C ATOM 44 CG PRO A 3 3.431 -0.339 -5.308 1.00 12.20 C ATOM 45 CD PRO A 3 3.897 -0.439 -3.854 1.00 75.23 C ATOM 0 HA PRO A 3 4.021 -3.597 -4.790 1.00 73.32 H new ATOM 0 HB2 PRO A 3 3.411 -1.901 -6.816 1.00 72.14 H new ATOM 0 HB3 PRO A 3 2.255 -2.152 -5.524 1.00 72.14 H new ATOM 0 HG2 PRO A 3 4.164 0.179 -5.927 1.00 12.20 H new ATOM 0 HG3 PRO A 3 2.496 0.215 -5.390 1.00 12.20 H new ATOM 0 HD2 PRO A 3 4.644 0.323 -3.631 1.00 75.23 H new ATOM 0 HD3 PRO A 3 3.066 -0.282 -3.167 1.00 75.23 H new