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= -0.532 X(o=-0.53,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 83.778 43.794 22.313 1.00 0.26 N ATOM 107 CA LEU A 9 83.521 44.452 23.626 1.00 0.33 C ATOM 108 C LEU A 9 82.432 43.664 24.364 1.00 0.31 C ATOM 109 O LEU A 9 82.529 43.418 25.554 1.00 0.39 O ATOM 110 CB LEU A 9 83.064 45.895 23.365 1.00 0.37 C ATOM 111 CG LEU A 9 82.346 46.462 24.592 1.00 0.46 C ATOM 112 CD1 LEU A 9 83.373 46.878 25.647 1.00 0.62 C ATOM 113 CD2 LEU A 9 81.525 47.683 24.174 1.00 0.56 C ATOM 0 HA LEU A 9 84.422 44.469 24.240 1.00 0.33 H new ATOM 0 HB2 LEU A 9 83.925 46.517 23.121 1.00 0.37 H new ATOM 0 HB3 LEU A 9 82.398 45.921 22.503 1.00 0.37 H new ATOM 0 HG LEU A 9 81.689 45.700 25.012 1.00 0.46 H new ATOM 0 HD11 LEU A 9 82.857 47.281 26.518 1.00 0.62 H new ATOM 0 HD12 LEU A 9 83.962 46.010 25.943 1.00 0.62 H new ATOM 0 HD13 LEU A 9 84.033 47.640 25.232 1.00 0.62 H new ATOM 0 HD21 LEU A 9 81.011 48.091 25.044 1.00 0.56 H new ATOM 0 HD22 LEU A 9 82.187 48.441 23.755 1.00 0.56 H new ATOM 0 HD23 LEU A 9 80.791 47.388 23.424 1.00 0.56 H new ATOM 125 N GLN A 10 81.406 43.252 23.653 1.00 0.25 N ATOM 126 CA GLN A 10 80.308 42.459 24.284 1.00 0.27 C ATOM 127 C GLN A 10 80.858 41.101 24.741 1.00 0.25 C ATOM 128 O GLN A 10 80.403 40.545 25.724 1.00 0.29 O ATOM 129 CB GLN A 10 79.179 42.241 23.269 1.00 0.29 C ATOM 130 CG GLN A 10 78.607 43.592 22.817 1.00 0.33 C ATOM 131 CD GLN A 10 78.170 44.410 24.037 1.00 0.42 C ATOM 132 OE1 GLN A 10 77.096 44.209 24.566 1.00 0.56 O ATOM 133 NE2 GLN A 10 78.963 45.333 24.507 1.00 0.49 N ATOM 0 H GLN A 10 81.285 43.434 22.657 1.00 0.25 H new ATOM 0 HA GLN A 10 79.917 43.002 25.145 1.00 0.27 H new ATOM 0 HB2 GLN A 10 79.556 41.690 22.407 1.00 0.29 H new ATOM 0 HB3 GLN A 10 78.391 41.635 23.715 1.00 0.29 H new ATOM 0 HG2 GLN A 10 79.357 44.142 22.249 1.00 0.33 H new ATOM 0 HG3 GLN A 10 77.758 43.433 22.152 1.00 0.33 H new ATOM 0 HE21 GLN A 10 79.866 45.504 24.064 1.00 0.49 H new ATOM 0 HE22 GLN A 10 78.680 45.884 25.317 1.00 0.49 H new ATOM 142 N GLY A 11 81.843 40.572 24.042 1.00 0.25 N ATOM 143 CA GLY A 11 82.437 39.257 24.439 1.00 0.27 C ATOM 144 C GLY A 11 83.163 39.409 25.779 1.00 0.28 C ATOM 145 O GLY A 11 83.201 38.491 26.577 1.00 0.34 O ATOM 0 H GLY A 11 82.258 40.999 23.214 1.00 0.25 H new ATOM 0 HA2 GLY A 11 81.655 38.502 24.520 1.00 0.27 H new ATOM 0 HA3 GLY A 11 83.133 38.914 23.673 1.00 0.27 H new ATOM 149 N PHE A 12 83.721 40.570 26.040 1.00 0.27 N ATOM 150 CA PHE A 12 84.427 40.796 27.339 1.00 0.31 C ATOM 151 C PHE A 12 83.375 41.089 28.412 1.00 0.31 C ATOM 152 O PHE A 12 83.483 40.640 29.537 1.00 0.38 O ATOM 153 CB PHE A 12 85.394 41.988 27.224 1.00 0.36 C ATOM 154 CG PHE A 12 86.120 41.952 25.895 1.00 0.36 C ATOM 155 CD1 PHE A 12 86.560 40.732 25.362 1.00 0.40 C ATOM 156 CD2 PHE A 12 86.342 43.142 25.193 1.00 0.39 C ATOM 157 CE1 PHE A 12 87.220 40.705 24.129 1.00 0.43 C ATOM 158 CE2 PHE A 12 87.001 43.114 23.959 1.00 0.42 C ATOM 159 CZ PHE A 12 87.439 41.896 23.428 1.00 0.43 C ATOM 0 H PHE A 12 83.716 41.370 25.407 1.00 0.27 H new ATOM 0 HA PHE A 12 85.004 39.910 27.603 1.00 0.31 H new ATOM 0 HB2 PHE A 12 84.842 42.923 27.319 1.00 0.36 H new ATOM 0 HB3 PHE A 12 86.115 41.960 28.041 1.00 0.36 H new ATOM 0 HD1 PHE A 12 86.389 39.813 25.903 1.00 0.40 H new ATOM 0 HD2 PHE A 12 86.005 44.082 25.604 1.00 0.39 H new ATOM 0 HE1 PHE A 12 87.560 39.766 23.718 1.00 0.43 H new ATOM 0 HE2 PHE A 12 87.171 44.032 23.417 1.00 0.42 H new ATOM 0 HZ PHE A 12 87.947 41.875 22.475 1.00 0.43 H new ATOM 169 N ALA A 13 82.347 41.827 28.052 1.00 0.30 N ATOM 170 CA ALA A 13 81.256 42.153 29.019 1.00 0.33 C ATOM 171 C ALA A 13 80.541 40.860 29.437 1.00 0.32 C ATOM 172 O ALA A 13 80.259 40.647 30.602 1.00 0.38 O ATOM 173 CB ALA A 13 80.256 43.096 28.346 1.00 0.38 C ATOM 0 H ALA A 13 82.220 42.219 27.119 1.00 0.30 H new ATOM 0 HA ALA A 13 81.677 42.634 29.902 1.00 0.33 H new ATOM 0 HB1 ALA A 13 79.457 43.338 29.046 1.00 0.38 H new ATOM 0 HB2 ALA A 13 80.765 44.012 28.045 1.00 0.38 H new ATOM 0 HB3 ALA A 13 79.833 42.610 27.466 1.00 0.38 H new ATOM 179 N VAL A 14 80.255 39.993 28.492 1.00 0.30 N ATOM 180 CA VAL A 14 79.568 38.706 28.824 1.00 0.31 C ATOM 181 C VAL A 14 80.549 37.773 29.552 1.00 0.29 C ATOM 182 O VAL A 14 80.174 37.066 30.470 1.00 0.34 O ATOM 183 CB VAL A 14 79.059 38.042 27.532 1.00 0.35 C ATOM 184 CG1 VAL A 14 80.238 37.605 26.657 1.00 0.33 C ATOM 185 CG2 VAL A 14 78.212 36.818 27.884 1.00 0.45 C ATOM 0 H VAL A 14 80.469 40.124 27.503 1.00 0.30 H new ATOM 0 HA VAL A 14 78.717 38.904 29.476 1.00 0.31 H new ATOM 0 HB VAL A 14 78.456 38.764 26.982 1.00 0.35 H new ATOM 0 HG11 VAL A 14 79.862 37.137 25.747 1.00 0.33 H new ATOM 0 HG12 VAL A 14 80.839 38.476 26.396 1.00 0.33 H new ATOM 0 HG13 VAL A 14 80.853 36.891 27.205 1.00 0.33 H new ATOM 0 HG21 VAL A 14 77.852 36.349 26.968 1.00 0.45 H new ATOM 0 HG22 VAL A 14 78.818 36.105 28.443 1.00 0.45 H new ATOM 0 HG23 VAL A 14 77.361 37.127 28.492 1.00 0.45 H new ATOM 195 N ALA A 15 81.803 37.772 29.152 1.00 0.26 N ATOM 196 CA ALA A 15 82.815 36.892 29.815 1.00 0.27 C ATOM 197 C ALA A 15 83.080 37.381 31.240 1.00 0.25 C ATOM 198 O ALA A 15 83.062 36.606 32.181 1.00 0.30 O ATOM 199 CB ALA A 15 84.122 36.931 29.023 1.00 0.31 C ATOM 0 H ALA A 15 82.167 38.346 28.392 1.00 0.26 H new ATOM 0 HA ALA A 15 82.431 35.872 29.847 1.00 0.27 H new ATOM 0 HB1 ALA A 15 84.859 36.290 29.506 1.00 0.31 H new ATOM 0 HB2 ALA A 15 83.943 36.577 28.008 1.00 0.31 H new ATOM 0 HB3 ALA A 15 84.497 37.954 28.990 1.00 0.31 H new ATOM 205 N VAL A 16 83.332 38.661 31.403 1.00 0.25 N ATOM 206 CA VAL A 16 83.608 39.210 32.765 1.00 0.27 C ATOM 207 C VAL A 16 82.392 38.984 33.680 1.00 0.27 C ATOM 208 O VAL A 16 82.536 38.758 34.868 1.00 0.31 O ATOM 209 CB VAL A 16 83.932 40.712 32.670 1.00 0.31 C ATOM 210 CG1 VAL A 16 82.662 41.518 32.382 1.00 0.33 C ATOM 211 CG2 VAL A 16 84.540 41.185 33.992 1.00 0.39 C ATOM 0 H VAL A 16 83.358 39.347 30.648 1.00 0.25 H new ATOM 0 HA VAL A 16 84.467 38.692 33.190 1.00 0.27 H new ATOM 0 HB VAL A 16 84.641 40.867 31.856 1.00 0.31 H new ATOM 0 HG11 VAL A 16 82.910 42.577 32.318 1.00 0.33 H new ATOM 0 HG12 VAL A 16 82.229 41.189 31.437 1.00 0.33 H new ATOM 0 HG13 VAL A 16 81.942 41.362 33.185 1.00 0.33 H new ATOM 0 HG21 VAL A 16 84.770 42.248 33.927 1.00 0.39 H new ATOM 0 HG22 VAL A 16 83.829 41.017 34.801 1.00 0.39 H new ATOM 0 HG23 VAL A 16 85.455 40.627 34.192 1.00 0.39 H new