USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 10 GLN : amide:sc= -0.704 X(o=-0.7,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.695 41.975 20.157 1.00 0.33 N ATOM 107 CA LEU A 9 84.229 43.014 21.121 1.00 0.36 C ATOM 108 C LEU A 9 83.113 42.426 21.995 1.00 0.35 C ATOM 109 O LEU A 9 83.082 42.634 23.196 1.00 0.41 O ATOM 110 CB LEU A 9 83.711 44.218 20.322 1.00 0.40 C ATOM 111 CG LEU A 9 82.765 45.066 21.176 1.00 0.47 C ATOM 112 CD1 LEU A 9 83.567 45.836 22.227 1.00 0.61 C ATOM 113 CD2 LEU A 9 82.026 46.056 20.275 1.00 0.53 C ATOM 0 HA LEU A 9 85.045 43.334 21.769 1.00 0.36 H new ATOM 0 HB2 LEU A 9 84.551 44.827 19.986 1.00 0.40 H new ATOM 0 HB3 LEU A 9 83.191 43.872 19.429 1.00 0.40 H new ATOM 0 HG LEU A 9 82.048 44.416 21.677 1.00 0.47 H new ATOM 0 HD11 LEU A 9 82.890 46.438 22.832 1.00 0.61 H new ATOM 0 HD12 LEU A 9 84.098 45.132 22.868 1.00 0.61 H new ATOM 0 HD13 LEU A 9 84.286 46.488 21.731 1.00 0.61 H new ATOM 0 HD21 LEU A 9 81.351 46.663 20.878 1.00 0.53 H new ATOM 0 HD22 LEU A 9 82.748 46.703 19.777 1.00 0.53 H new ATOM 0 HD23 LEU A 9 81.452 45.509 19.527 1.00 0.53 H new ATOM 125 N GLN A 10 82.206 41.685 21.398 1.00 0.31 N ATOM 126 CA GLN A 10 81.092 41.066 22.180 1.00 0.35 C ATOM 127 C GLN A 10 81.667 40.082 23.207 1.00 0.35 C ATOM 128 O GLN A 10 81.110 39.905 24.275 1.00 0.40 O ATOM 129 CB GLN A 10 80.141 40.321 21.233 1.00 0.39 C ATOM 130 CG GLN A 10 79.446 41.316 20.292 1.00 0.42 C ATOM 131 CD GLN A 10 78.892 42.502 21.089 1.00 0.50 C ATOM 132 OE1 GLN A 10 77.835 42.412 21.680 1.00 0.61 O ATOM 133 NE2 GLN A 10 79.568 43.617 21.130 1.00 0.54 N ATOM 0 H GLN A 10 82.192 41.483 20.398 1.00 0.31 H new ATOM 0 HA GLN A 10 80.541 41.851 22.698 1.00 0.35 H new ATOM 0 HB2 GLN A 10 80.697 39.586 20.651 1.00 0.39 H new ATOM 0 HB3 GLN A 10 79.396 39.773 21.810 1.00 0.39 H new ATOM 0 HG2 GLN A 10 80.152 41.671 19.541 1.00 0.42 H new ATOM 0 HG3 GLN A 10 78.637 40.818 19.758 1.00 0.42 H new ATOM 0 HE21 GLN A 10 80.456 43.694 20.634 1.00 0.54 H new ATOM 0 HE22 GLN A 10 79.209 44.412 21.658 1.00 0.54 H new ATOM 142 N GLY A 11 82.785 39.453 22.901 1.00 0.34 N ATOM 143 CA GLY A 11 83.404 38.492 23.867 1.00 0.39 C ATOM 144 C GLY A 11 83.919 39.258 25.091 1.00 0.39 C ATOM 145 O GLY A 11 83.906 38.749 26.197 1.00 0.43 O ATOM 0 H GLY A 11 83.291 39.567 22.023 1.00 0.34 H new ATOM 0 HA2 GLY A 11 82.671 37.746 24.174 1.00 0.39 H new ATOM 0 HA3 GLY A 11 84.224 37.956 23.389 1.00 0.39 H new ATOM 149 N PHE A 12 84.352 40.483 24.903 1.00 0.39 N ATOM 150 CA PHE A 12 84.849 41.299 26.056 1.00 0.42 C ATOM 151 C PHE A 12 83.637 41.892 26.781 1.00 0.38 C ATOM 152 O PHE A 12 83.601 41.962 27.996 1.00 0.42 O ATOM 153 CB PHE A 12 85.757 42.436 25.556 1.00 0.45 C ATOM 154 CG PHE A 12 86.657 41.943 24.442 1.00 0.48 C ATOM 155 CD1 PHE A 12 87.262 40.681 24.526 1.00 0.53 C ATOM 156 CD2 PHE A 12 86.876 42.749 23.319 1.00 0.51 C ATOM 157 CE1 PHE A 12 88.084 40.229 23.488 1.00 0.57 C ATOM 158 CE2 PHE A 12 87.696 42.295 22.280 1.00 0.55 C ATOM 159 CZ PHE A 12 88.300 41.035 22.365 1.00 0.58 C ATOM 0 H PHE A 12 84.382 40.953 23.998 1.00 0.39 H new ATOM 0 HA PHE A 12 85.428 40.668 26.731 1.00 0.42 H new ATOM 0 HB2 PHE A 12 85.148 43.266 25.199 1.00 0.45 H new ATOM 0 HB3 PHE A 12 86.362 42.816 26.380 1.00 0.45 H new ATOM 0 HD1 PHE A 12 87.094 40.058 25.392 1.00 0.53 H new ATOM 0 HD2 PHE A 12 86.412 43.722 23.254 1.00 0.51 H new ATOM 0 HE1 PHE A 12 88.552 39.258 23.554 1.00 0.57 H new ATOM 0 HE2 PHE A 12 87.863 42.917 21.413 1.00 0.55 H new ATOM 0 HZ PHE A 12 88.933 40.685 21.563 1.00 0.58 H new ATOM 169 N ALA A 13 82.639 42.303 26.030 1.00 0.36 N ATOM 170 CA ALA A 13 81.404 42.882 26.637 1.00 0.36 C ATOM 171 C ALA A 13 80.681 41.801 27.452 1.00 0.34 C ATOM 172 O ALA A 13 80.280 42.029 28.579 1.00 0.39 O ATOM 173 CB ALA A 13 80.486 43.380 25.518 1.00 0.37 C ATOM 0 H ALA A 13 82.632 42.259 25.011 1.00 0.36 H new ATOM 0 HA ALA A 13 81.668 43.711 27.293 1.00 0.36 H new ATOM 0 HB1 ALA A 13 79.581 43.805 25.952 1.00 0.37 H new ATOM 0 HB2 ALA A 13 81.003 44.144 24.936 1.00 0.37 H new ATOM 0 HB3 ALA A 13 80.220 42.547 24.868 1.00 0.37 H new ATOM 179 N VAL A 14 80.518 40.625 26.888 1.00 0.33 N ATOM 180 CA VAL A 14 79.829 39.517 27.621 1.00 0.34 C ATOM 181 C VAL A 14 80.682 39.082 28.824 1.00 0.34 C ATOM 182 O VAL A 14 80.158 38.749 29.872 1.00 0.39 O ATOM 183 CB VAL A 14 79.610 38.327 26.670 1.00 0.37 C ATOM 184 CG1 VAL A 14 80.953 37.686 26.301 1.00 0.40 C ATOM 185 CG2 VAL A 14 78.725 37.282 27.352 1.00 0.43 C ATOM 0 H VAL A 14 80.835 40.386 25.948 1.00 0.33 H new ATOM 0 HA VAL A 14 78.862 39.867 27.982 1.00 0.34 H new ATOM 0 HB VAL A 14 79.125 38.688 25.763 1.00 0.37 H new ATOM 0 HG11 VAL A 14 80.782 36.846 25.628 1.00 0.40 H new ATOM 0 HG12 VAL A 14 81.585 38.424 25.807 1.00 0.40 H new ATOM 0 HG13 VAL A 14 81.448 37.332 27.205 1.00 0.40 H new ATOM 0 HG21 VAL A 14 78.571 36.440 26.677 1.00 0.43 H new ATOM 0 HG22 VAL A 14 79.211 36.933 28.263 1.00 0.43 H new ATOM 0 HG23 VAL A 14 77.762 37.728 27.602 1.00 0.43 H new ATOM 195 N ALA A 15 81.989 39.086 28.679 1.00 0.33 N ATOM 196 CA ALA A 15 82.882 38.675 29.805 1.00 0.35 C ATOM 197 C ALA A 15 82.839 39.726 30.917 1.00 0.34 C ATOM 198 O ALA A 15 82.662 39.401 32.077 1.00 0.36 O ATOM 199 CB ALA A 15 84.316 38.542 29.295 1.00 0.42 C ATOM 0 H ALA A 15 82.474 39.358 27.824 1.00 0.33 H new ATOM 0 HA ALA A 15 82.540 37.718 30.200 1.00 0.35 H new ATOM 0 HB1 ALA A 15 84.968 38.242 30.116 1.00 0.42 H new ATOM 0 HB2 ALA A 15 84.354 37.789 28.508 1.00 0.42 H new ATOM 0 HB3 ALA A 15 84.651 39.500 28.897 1.00 0.42 H new ATOM 205 N VAL A 16 83.004 40.983 30.571 1.00 0.32 N ATOM 206 CA VAL A 16 82.978 42.060 31.607 1.00 0.34 C ATOM 207 C VAL A 16 81.577 42.150 32.232 1.00 0.35 C ATOM 208 O VAL A 16 81.435 42.431 33.408 1.00 0.40 O ATOM 209 CB VAL A 16 83.372 43.408 30.978 1.00 0.37 C ATOM 210 CG1 VAL A 16 82.249 43.928 30.076 1.00 0.42 C ATOM 211 CG2 VAL A 16 83.643 44.428 32.087 1.00 0.48 C ATOM 0 H VAL A 16 83.155 41.306 29.616 1.00 0.32 H new ATOM 0 HA VAL A 16 83.697 41.819 32.390 1.00 0.34 H new ATOM 0 HB VAL A 16 84.270 43.265 30.377 1.00 0.37 H new ATOM 0 HG11 VAL A 16 82.545 44.882 29.640 1.00 0.42 H new ATOM 0 HG12 VAL A 16 82.059 43.208 29.280 1.00 0.42 H new ATOM 0 HG13 VAL A 16 81.342 44.064 30.666 1.00 0.42 H new ATOM 0 HG21 VAL A 16 83.922 45.383 31.642 1.00 0.48 H new ATOM 0 HG22 VAL A 16 82.744 44.557 32.690 1.00 0.48 H new ATOM 0 HG23 VAL A 16 84.456 44.071 32.719 1.00 0.48 H new