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= -0.575 X(o=-0.57,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.657 43.262 23.800 1.00 0.28 N ATOM 107 CA LEU A 9 83.918 44.306 24.568 1.00 0.31 C ATOM 108 C LEU A 9 82.729 43.649 25.283 1.00 0.33 C ATOM 109 O LEU A 9 82.464 43.924 26.440 1.00 0.40 O ATOM 110 CB LEU A 9 83.435 45.380 23.583 1.00 0.36 C ATOM 111 CG LEU A 9 82.275 46.180 24.181 1.00 0.44 C ATOM 112 CD1 LEU A 9 82.807 47.157 25.230 1.00 0.59 C ATOM 113 CD2 LEU A 9 81.576 46.961 23.067 1.00 0.52 C ATOM 0 HA LEU A 9 84.561 44.770 25.316 1.00 0.31 H new ATOM 0 HB2 LEU A 9 84.258 46.051 23.337 1.00 0.36 H new ATOM 0 HB3 LEU A 9 83.118 44.910 22.652 1.00 0.36 H new ATOM 0 HG LEU A 9 81.568 45.497 24.653 1.00 0.44 H new ATOM 0 HD11 LEU A 9 81.978 47.724 25.653 1.00 0.59 H new ATOM 0 HD12 LEU A 9 83.309 46.602 26.023 1.00 0.59 H new ATOM 0 HD13 LEU A 9 83.515 47.842 24.763 1.00 0.59 H new ATOM 0 HD21 LEU A 9 80.749 47.533 23.487 1.00 0.52 H new ATOM 0 HD22 LEU A 9 82.287 47.642 22.599 1.00 0.52 H new ATOM 0 HD23 LEU A 9 81.194 46.266 22.320 1.00 0.52 H new ATOM 125 N GLN A 10 82.026 42.769 24.604 1.00 0.32 N ATOM 126 CA GLN A 10 80.866 42.071 25.239 1.00 0.39 C ATOM 127 C GLN A 10 81.374 41.186 26.384 1.00 0.39 C ATOM 128 O GLN A 10 80.690 40.997 27.374 1.00 0.45 O ATOM 129 CB GLN A 10 80.146 41.197 24.201 1.00 0.45 C ATOM 130 CG GLN A 10 79.516 42.075 23.109 1.00 0.47 C ATOM 131 CD GLN A 10 78.771 43.256 23.739 1.00 0.55 C ATOM 132 OE1 GLN A 10 77.670 43.106 24.227 1.00 0.72 O ATOM 133 NE2 GLN A 10 79.332 44.433 23.750 1.00 0.59 N ATOM 0 H GLN A 10 82.209 42.506 23.636 1.00 0.32 H new ATOM 0 HA GLN A 10 80.168 42.814 25.626 1.00 0.39 H new ATOM 0 HB2 GLN A 10 80.851 40.497 23.753 1.00 0.45 H new ATOM 0 HB3 GLN A 10 79.374 40.602 24.689 1.00 0.45 H new ATOM 0 HG2 GLN A 10 80.291 42.442 22.436 1.00 0.47 H new ATOM 0 HG3 GLN A 10 78.828 41.481 22.508 1.00 0.47 H new ATOM 0 HE21 GLN A 10 80.257 44.561 23.340 1.00 0.59 H new ATOM 0 HE22 GLN A 10 78.846 45.226 24.168 1.00 0.59 H new ATOM 142 N GLY A 11 82.575 40.655 26.262 1.00 0.36 N ATOM 143 CA GLY A 11 83.140 39.794 27.346 1.00 0.40 C ATOM 144 C GLY A 11 83.385 40.643 28.597 1.00 0.36 C ATOM 145 O GLY A 11 83.263 40.165 29.708 1.00 0.38 O ATOM 0 H GLY A 11 83.185 40.785 25.455 1.00 0.36 H new ATOM 0 HA2 GLY A 11 82.452 38.980 27.575 1.00 0.40 H new ATOM 0 HA3 GLY A 11 84.073 39.338 27.014 1.00 0.40 H new ATOM 149 N PHE A 12 83.711 41.904 28.423 1.00 0.36 N ATOM 150 CA PHE A 12 83.945 42.795 29.603 1.00 0.34 C ATOM 151 C PHE A 12 82.587 43.252 30.140 1.00 0.33 C ATOM 152 O PHE A 12 82.384 43.346 31.336 1.00 0.35 O ATOM 153 CB PHE A 12 84.779 44.021 29.193 1.00 0.38 C ATOM 154 CG PHE A 12 85.901 43.605 28.265 1.00 0.40 C ATOM 155 CD1 PHE A 12 86.600 42.411 28.492 1.00 0.45 C ATOM 156 CD2 PHE A 12 86.233 44.412 27.171 1.00 0.42 C ATOM 157 CE1 PHE A 12 87.627 42.026 27.624 1.00 0.50 C ATOM 158 CE2 PHE A 12 87.259 44.025 26.302 1.00 0.47 C ATOM 159 CZ PHE A 12 87.955 42.832 26.529 1.00 0.49 C ATOM 0 H PHE A 12 83.825 42.353 27.514 1.00 0.36 H new ATOM 0 HA PHE A 12 84.493 42.249 30.371 1.00 0.34 H new ATOM 0 HB2 PHE A 12 84.142 44.754 28.699 1.00 0.38 H new ATOM 0 HB3 PHE A 12 85.191 44.503 30.080 1.00 0.38 H new ATOM 0 HD1 PHE A 12 86.345 41.789 29.337 1.00 0.45 H new ATOM 0 HD2 PHE A 12 85.697 45.334 26.997 1.00 0.42 H new ATOM 0 HE1 PHE A 12 88.166 41.107 27.799 1.00 0.50 H new ATOM 0 HE2 PHE A 12 87.514 44.647 25.456 1.00 0.47 H new ATOM 0 HZ PHE A 12 88.746 42.533 25.858 1.00 0.49 H new ATOM 169 N ALA A 13 81.651 43.516 29.254 1.00 0.35 N ATOM 170 CA ALA A 13 80.287 43.948 29.684 1.00 0.37 C ATOM 171 C ALA A 13 79.631 42.822 30.497 1.00 0.35 C ATOM 172 O ALA A 13 79.016 43.063 31.520 1.00 0.40 O ATOM 173 CB ALA A 13 79.442 44.246 28.443 1.00 0.44 C ATOM 0 H ALA A 13 81.779 43.449 28.244 1.00 0.35 H new ATOM 0 HA ALA A 13 80.359 44.844 30.300 1.00 0.37 H new ATOM 0 HB1 ALA A 13 78.445 44.562 28.749 1.00 0.44 H new ATOM 0 HB2 ALA A 13 79.913 45.041 27.864 1.00 0.44 H new ATOM 0 HB3 ALA A 13 79.366 43.348 27.830 1.00 0.44 H new ATOM 179 N VAL A 14 79.769 41.593 30.049 1.00 0.33 N ATOM 180 CA VAL A 14 79.169 40.439 30.791 1.00 0.34 C ATOM 181 C VAL A 14 79.996 40.150 32.054 1.00 0.29 C ATOM 182 O VAL A 14 79.454 39.811 33.090 1.00 0.35 O ATOM 183 CB VAL A 14 79.138 39.196 29.884 1.00 0.38 C ATOM 184 CG1 VAL A 14 80.563 38.757 29.533 1.00 0.36 C ATOM 185 CG2 VAL A 14 78.424 38.052 30.609 1.00 0.43 C ATOM 0 H VAL A 14 80.273 41.341 29.199 1.00 0.33 H new ATOM 0 HA VAL A 14 78.149 40.689 31.083 1.00 0.34 H new ATOM 0 HB VAL A 14 78.605 39.445 28.966 1.00 0.38 H new ATOM 0 HG11 VAL A 14 80.525 37.877 28.891 1.00 0.36 H new ATOM 0 HG12 VAL A 14 81.074 39.565 29.010 1.00 0.36 H new ATOM 0 HG13 VAL A 14 81.105 38.516 30.447 1.00 0.36 H new ATOM 0 HG21 VAL A 14 78.402 37.172 29.967 1.00 0.43 H new ATOM 0 HG22 VAL A 14 78.957 37.816 31.530 1.00 0.43 H new ATOM 0 HG23 VAL A 14 77.404 38.353 30.847 1.00 0.43 H new ATOM 195 N ALA A 15 81.303 40.288 31.974 1.00 0.26 N ATOM 196 CA ALA A 15 82.171 40.028 33.164 1.00 0.24 C ATOM 197 C ALA A 15 81.881 41.061 34.251 1.00 0.25 C ATOM 198 O ALA A 15 81.643 40.716 35.394 1.00 0.32 O ATOM 199 CB ALA A 15 83.640 40.131 32.761 1.00 0.27 C ATOM 0 H ALA A 15 81.803 40.571 31.131 1.00 0.26 H new ATOM 0 HA ALA A 15 81.962 39.028 33.543 1.00 0.24 H new ATOM 0 HB1 ALA A 15 84.270 39.941 33.630 1.00 0.27 H new ATOM 0 HB2 ALA A 15 83.858 39.395 31.987 1.00 0.27 H new ATOM 0 HB3 ALA A 15 83.843 41.131 32.377 1.00 0.27 H new ATOM 205 N VAL A 16 81.904 42.326 33.902 1.00 0.28 N ATOM 206 CA VAL A 16 81.633 43.392 34.913 1.00 0.33 C ATOM 207 C VAL A 16 80.189 43.268 35.424 1.00 0.36 C ATOM 208 O VAL A 16 79.906 43.556 36.573 1.00 0.44 O ATOM 209 CB VAL A 16 81.864 44.778 34.285 1.00 0.38 C ATOM 210 CG1 VAL A 16 80.747 45.106 33.289 1.00 0.40 C ATOM 211 CG2 VAL A 16 81.885 45.840 35.388 1.00 0.50 C ATOM 0 H VAL A 16 82.099 42.664 32.960 1.00 0.28 H new ATOM 0 HA VAL A 16 82.314 43.273 35.756 1.00 0.33 H new ATOM 0 HB VAL A 16 82.818 44.770 33.758 1.00 0.38 H new ATOM 0 HG11 VAL A 16 80.925 46.089 32.854 1.00 0.40 H new ATOM 0 HG12 VAL A 16 80.733 44.356 32.498 1.00 0.40 H new ATOM 0 HG13 VAL A 16 79.787 45.106 33.806 1.00 0.40 H new ATOM 0 HG21 VAL A 16 82.049 46.822 34.944 1.00 0.50 H new ATOM 0 HG22 VAL A 16 80.932 45.835 35.916 1.00 0.50 H new ATOM 0 HG23 VAL A 16 82.690 45.620 36.089 1.00 0.50 H new