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+ -108:sc= 0.155 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.281 0.630 2.380 1.00 15.14 N1+ ATOM 2 CA ILE A 1 6.705 0.332 2.138 1.00 60.52 C ATOM 3 C ILE A 1 6.787 -1.015 1.404 1.00 35.32 C ATOM 4 O ILE A 1 5.760 -1.682 1.328 1.00 22.10 O ATOM 5 CB ILE A 1 7.508 0.362 3.469 1.00 23.12 C ATOM 6 CG1 ILE A 1 6.977 -0.624 4.543 1.00 54.03 C ATOM 7 CG2 ILE A 1 7.598 1.800 4.021 1.00 64.25 C ATOM 8 CD1 ILE A 1 7.908 -0.783 5.754 1.00 3.40 C ATOM 0 H1 ILE A 1 4.977 1.403 1.754 1.00 15.14 H new ATOM 0 H2 ILE A 1 4.711 -0.218 2.185 1.00 15.14 H new ATOM 0 H3 ILE A 1 5.150 0.915 3.371 1.00 15.14 H new ATOM 0 HA ILE A 1 7.165 1.093 1.508 1.00 60.52 H new ATOM 0 HB ILE A 1 8.512 0.014 3.226 1.00 23.12 H new ATOM 0 HG12 ILE A 1 6.002 -0.279 4.889 1.00 54.03 H new ATOM 0 HG13 ILE A 1 6.825 -1.600 4.083 1.00 54.03 H new ATOM 0 HG21 ILE A 1 8.164 1.797 4.953 1.00 64.25 H new ATOM 0 HG22 ILE A 1 8.099 2.438 3.293 1.00 64.25 H new ATOM 0 HG23 ILE A 1 6.594 2.182 4.207 1.00 64.25 H new ATOM 0 HD11 ILE A 1 7.469 -1.487 6.460 1.00 3.40 H new ATOM 0 HD12 ILE A 1 8.876 -1.158 5.422 1.00 3.40 H new ATOM 0 HD13 ILE A 1 8.041 0.183 6.240 1.00 3.40 H new ATOM 20 N LEU A 2 7.960 -1.388 0.869 1.00 32.54 N ATOM 21 CA LEU A 2 8.259 -2.661 0.188 1.00 32.11 C ATOM 22 C LEU A 2 7.608 -2.725 -1.217 1.00 34.23 C ATOM 23 O LEU A 2 6.546 -3.330 -1.359 1.00 61.31 O ATOM 24 CB LEU A 2 7.954 -3.882 1.101 1.00 61.22 C ATOM 25 CG LEU A 2 8.513 -5.241 0.619 1.00 22.33 C ATOM 26 CD1 LEU A 2 10.051 -5.287 0.615 1.00 63.24 C ATOM 27 CD2 LEU A 2 7.956 -6.383 1.483 1.00 34.40 C ATOM 0 H LEU A 2 8.774 -0.774 0.901 1.00 32.54 H new ATOM 0 HA LEU A 2 9.332 -2.709 0.001 1.00 32.11 H new ATOM 0 HB2 LEU A 2 8.354 -3.678 2.094 1.00 61.22 H new ATOM 0 HB3 LEU A 2 6.873 -3.972 1.206 1.00 61.22 H new ATOM 0 HG LEU A 2 8.186 -5.366 -0.413 1.00 22.33 H new ATOM 0 HD11 LEU A 2 10.385 -6.265 0.268 1.00 63.24 H new ATOM 0 HD12 LEU A 2 10.436 -4.514 -0.050 1.00 63.24 H new ATOM 0 HD13 LEU A 2 10.423 -5.114 1.625 1.00 63.24 H new ATOM 0 HD21 LEU A 2 8.358 -7.334 1.132 1.00 34.40 H new ATOM 0 HD22 LEU A 2 8.246 -6.228 2.522 1.00 34.40 H new ATOM 0 HD23 LEU A 2 6.869 -6.399 1.408 1.00 34.40 H new ATOM 39 N PRO A 3 8.178 -2.063 -2.251 1.00 51.14 N ATOM 40 CA PRO A 3 7.577 -2.012 -3.591 1.00 61.23 C ATOM 41 C PRO A 3 7.822 -3.322 -4.369 1.00 20.23 C ATOM 42 O PRO A 3 8.832 -3.470 -5.057 1.00 41.01 O ATOM 43 CB PRO A 3 8.255 -0.800 -4.256 1.00 62.40 C ATOM 44 CG PRO A 3 9.627 -0.718 -3.601 1.00 41.21 C ATOM 45 CD PRO A 3 9.399 -1.252 -2.186 1.00 14.43 C ATOM 0 HA PRO A 3 6.492 -1.908 -3.565 1.00 61.23 H new ATOM 0 HB2 PRO A 3 8.338 -0.935 -5.334 1.00 62.40 H new ATOM 0 HB3 PRO A 3 7.683 0.113 -4.092 1.00 62.40 H new ATOM 0 HG2 PRO A 3 10.362 -1.317 -4.139 1.00 41.21 H new ATOM 0 HG3 PRO A 3 10.000 0.306 -3.585 1.00 41.21 H new ATOM 0 HD2 PRO A 3 10.247 -1.850 -1.853 1.00 14.43 H new ATOM 0 HD3 PRO A 3 9.287 -0.434 -1.474 1.00 14.43 H new