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+ -143:sc= -0.0269 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.821 0.328 0.985 1.00 13.00 N1+ ATOM 2 CA ILE A 1 1.898 -0.267 -0.360 1.00 1.13 C ATOM 3 C ILE A 1 3.249 -0.986 -0.421 1.00 10.33 C ATOM 4 O ILE A 1 4.200 -0.448 0.140 1.00 1.44 O ATOM 5 CB ILE A 1 1.776 0.833 -1.457 1.00 2.32 C ATOM 6 CG1 ILE A 1 0.553 1.767 -1.274 1.00 23.20 C ATOM 7 CG2 ILE A 1 1.813 0.269 -2.893 1.00 62.04 C ATOM 8 CD1 ILE A 1 -0.816 1.071 -1.334 1.00 52.41 C ATOM 0 H1 ILE A 1 0.844 0.268 1.336 1.00 13.00 H new ATOM 0 H2 ILE A 1 2.453 -0.189 1.630 1.00 13.00 H new ATOM 0 H3 ILE A 1 2.112 1.325 0.941 1.00 13.00 H new ATOM 0 HA ILE A 1 1.080 -0.964 -0.544 1.00 1.13 H new ATOM 0 HB ILE A 1 2.669 1.442 -1.316 1.00 2.32 H new ATOM 0 HG12 ILE A 1 0.643 2.274 -0.313 1.00 23.20 H new ATOM 0 HG13 ILE A 1 0.585 2.537 -2.045 1.00 23.20 H new ATOM 0 HG21 ILE A 1 1.724 1.087 -3.608 1.00 62.04 H new ATOM 0 HG22 ILE A 1 2.756 -0.253 -3.055 1.00 62.04 H new ATOM 0 HG23 ILE A 1 0.985 -0.426 -3.032 1.00 62.04 H new ATOM 0 HD11 ILE A 1 -1.606 1.809 -1.195 1.00 52.41 H new ATOM 0 HD12 ILE A 1 -0.937 0.588 -2.304 1.00 52.41 H new ATOM 0 HD13 ILE A 1 -0.878 0.321 -0.545 1.00 52.41 H new ATOM 20 N LEU A 2 3.338 -2.165 -1.047 1.00 12.23 N ATOM 21 CA LEU A 2 4.559 -2.969 -1.141 1.00 2.21 C ATOM 22 C LEU A 2 4.747 -3.403 -2.607 1.00 22.14 C ATOM 23 O LEU A 2 4.107 -4.369 -3.017 1.00 51.53 O ATOM 24 CB LEU A 2 4.467 -4.180 -0.176 1.00 72.21 C ATOM 25 CG LEU A 2 4.404 -3.844 1.332 1.00 1.11 C ATOM 26 CD1 LEU A 2 4.068 -5.100 2.149 1.00 55.53 C ATOM 27 CD2 LEU A 2 5.705 -3.208 1.851 1.00 61.11 C ATOM 0 H LEU A 2 2.541 -2.597 -1.514 1.00 12.23 H new ATOM 0 HA LEU A 2 5.431 -2.388 -0.841 1.00 2.21 H new ATOM 0 HB2 LEU A 2 3.581 -4.759 -0.436 1.00 72.21 H new ATOM 0 HB3 LEU A 2 5.330 -4.823 -0.349 1.00 72.21 H new ATOM 0 HG LEU A 2 3.612 -3.106 1.458 1.00 1.11 H new ATOM 0 HD11 LEU A 2 4.028 -4.845 3.208 1.00 55.53 H new ATOM 0 HD12 LEU A 2 3.101 -5.492 1.833 1.00 55.53 H new ATOM 0 HD13 LEU A 2 4.836 -5.856 1.987 1.00 55.53 H new ATOM 0 HD21 LEU A 2 5.606 -2.993 2.915 1.00 61.11 H new ATOM 0 HD22 LEU A 2 6.534 -3.898 1.697 1.00 61.11 H new ATOM 0 HD23 LEU A 2 5.898 -2.282 1.310 1.00 61.11 H new ATOM 39 N PRO A 3 5.545 -2.688 -3.430 1.00 30.12 N ATOM 40 CA PRO A 3 5.843 -3.114 -4.803 1.00 74.11 C ATOM 41 C PRO A 3 6.983 -4.152 -4.825 1.00 15.23 C ATOM 42 O PRO A 3 7.918 -4.070 -4.028 1.00 20.03 O ATOM 43 CB PRO A 3 6.288 -1.820 -5.504 1.00 14.32 C ATOM 44 CG PRO A 3 6.918 -0.982 -4.397 1.00 62.43 C ATOM 45 CD PRO A 3 6.146 -1.382 -3.136 1.00 40.21 C ATOM 0 HA PRO A 3 4.988 -3.589 -5.284 1.00 74.11 H new ATOM 0 HB2 PRO A 3 7.002 -2.026 -6.301 1.00 14.32 H new ATOM 0 HB3 PRO A 3 5.442 -1.305 -5.959 1.00 14.32 H new ATOM 0 HG2 PRO A 3 7.983 -1.192 -4.295 1.00 62.43 H new ATOM 0 HG3 PRO A 3 6.822 0.084 -4.601 1.00 62.43 H new ATOM 0 HD2 PRO A 3 6.810 -1.443 -2.274 1.00 40.21 H new ATOM 0 HD3 PRO A 3 5.380 -0.644 -2.897 1.00 40.21 H new