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= -0.549 X(o=-0.55,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.091 43.209 23.115 1.00 0.52 N ATOM 107 CA LEU A 9 83.152 44.099 23.854 1.00 0.58 C ATOM 108 C LEU A 9 82.318 43.251 24.823 1.00 0.58 C ATOM 109 O LEU A 9 82.100 43.629 25.960 1.00 0.66 O ATOM 110 CB LEU A 9 82.245 44.801 22.833 1.00 0.57 C ATOM 111 CG LEU A 9 80.985 45.337 23.514 1.00 0.66 C ATOM 112 CD1 LEU A 9 81.330 46.581 24.335 1.00 0.85 C ATOM 113 CD2 LEU A 9 79.953 45.702 22.447 1.00 0.72 C ATOM 0 HA LEU A 9 83.698 44.849 24.427 1.00 0.58 H new ATOM 0 HB2 LEU A 9 82.786 45.620 22.360 1.00 0.57 H new ATOM 0 HB3 LEU A 9 81.969 44.103 22.043 1.00 0.57 H new ATOM 0 HG LEU A 9 80.577 44.573 24.175 1.00 0.66 H new ATOM 0 HD11 LEU A 9 80.429 46.959 24.818 1.00 0.85 H new ATOM 0 HD12 LEU A 9 82.068 46.323 25.094 1.00 0.85 H new ATOM 0 HD13 LEU A 9 81.739 47.349 23.678 1.00 0.85 H new ATOM 0 HD21 LEU A 9 79.053 46.085 22.928 1.00 0.72 H new ATOM 0 HD22 LEU A 9 80.365 46.466 21.788 1.00 0.72 H new ATOM 0 HD23 LEU A 9 79.704 44.816 21.863 1.00 0.72 H new ATOM 125 N GLN A 10 81.867 42.098 24.380 1.00 0.50 N ATOM 126 CA GLN A 10 81.061 41.206 25.269 1.00 0.52 C ATOM 127 C GLN A 10 81.931 40.737 26.442 1.00 0.54 C ATOM 128 O GLN A 10 81.439 40.537 27.538 1.00 0.58 O ATOM 129 CB GLN A 10 80.567 39.988 24.476 1.00 0.51 C ATOM 130 CG GLN A 10 79.609 40.436 23.362 1.00 0.50 C ATOM 131 CD GLN A 10 78.550 41.388 23.927 1.00 0.61 C ATOM 132 OE1 GLN A 10 77.568 40.955 24.495 1.00 0.76 O ATOM 133 NE2 GLN A 10 78.709 42.676 23.792 1.00 0.66 N ATOM 0 H GLN A 10 82.025 41.739 23.439 1.00 0.50 H new ATOM 0 HA GLN A 10 80.201 41.757 25.649 1.00 0.52 H new ATOM 0 HB2 GLN A 10 81.415 39.457 24.045 1.00 0.51 H new ATOM 0 HB3 GLN A 10 80.060 39.291 25.143 1.00 0.51 H new ATOM 0 HG2 GLN A 10 80.168 40.932 22.569 1.00 0.50 H new ATOM 0 HG3 GLN A 10 79.126 39.567 22.916 1.00 0.50 H new ATOM 0 HE21 GLN A 10 79.534 43.041 23.315 1.00 0.66 H new ATOM 0 HE22 GLN A 10 78.009 43.318 24.163 1.00 0.66 H new ATOM 142 N GLY A 11 83.222 40.577 26.226 1.00 0.54 N ATOM 143 CA GLY A 11 84.129 40.138 27.333 1.00 0.58 C ATOM 144 C GLY A 11 84.187 41.229 28.407 1.00 0.59 C ATOM 145 O GLY A 11 84.312 40.943 29.584 1.00 0.62 O ATOM 0 H GLY A 11 83.682 40.733 25.329 1.00 0.54 H new ATOM 0 HA2 GLY A 11 83.767 39.205 27.766 1.00 0.58 H new ATOM 0 HA3 GLY A 11 85.128 39.942 26.943 1.00 0.58 H new ATOM 149 N PHE A 12 84.077 42.478 28.012 1.00 0.58 N ATOM 150 CA PHE A 12 84.101 43.593 29.011 1.00 0.60 C ATOM 151 C PHE A 12 82.705 43.712 29.628 1.00 0.57 C ATOM 152 O PHE A 12 82.557 43.971 30.809 1.00 0.59 O ATOM 153 CB PHE A 12 84.477 44.919 28.328 1.00 0.66 C ATOM 154 CG PHE A 12 85.568 44.696 27.301 1.00 0.70 C ATOM 155 CD1 PHE A 12 86.636 43.832 27.578 1.00 0.73 C ATOM 156 CD2 PHE A 12 85.503 45.351 26.065 1.00 0.74 C ATOM 157 CE1 PHE A 12 87.635 43.624 26.621 1.00 0.78 C ATOM 158 CE2 PHE A 12 86.501 45.141 25.107 1.00 0.79 C ATOM 159 CZ PHE A 12 87.566 44.277 25.385 1.00 0.81 C ATOM 0 H PHE A 12 83.972 42.771 27.041 1.00 0.58 H new ATOM 0 HA PHE A 12 84.843 43.381 29.780 1.00 0.60 H new ATOM 0 HB2 PHE A 12 83.599 45.349 27.847 1.00 0.66 H new ATOM 0 HB3 PHE A 12 84.814 45.637 29.075 1.00 0.66 H new ATOM 0 HD1 PHE A 12 86.688 43.326 28.531 1.00 0.73 H new ATOM 0 HD2 PHE A 12 84.682 46.019 25.851 1.00 0.74 H new ATOM 0 HE1 PHE A 12 88.459 42.960 26.836 1.00 0.78 H new ATOM 0 HE2 PHE A 12 86.449 45.646 24.153 1.00 0.79 H new ATOM 0 HZ PHE A 12 88.336 44.114 24.645 1.00 0.81 H new ATOM 169 N ALA A 13 81.682 43.508 28.828 1.00 0.55 N ATOM 170 CA ALA A 13 80.280 43.585 29.334 1.00 0.55 C ATOM 171 C ALA A 13 80.030 42.447 30.333 1.00 0.52 C ATOM 172 O ALA A 13 79.491 42.662 31.402 1.00 0.54 O ATOM 173 CB ALA A 13 79.316 43.450 28.152 1.00 0.59 C ATOM 0 H ALA A 13 81.765 43.289 27.835 1.00 0.55 H new ATOM 0 HA ALA A 13 80.121 44.541 29.833 1.00 0.55 H new ATOM 0 HB1 ALA A 13 78.289 43.505 28.512 1.00 0.59 H new ATOM 0 HB2 ALA A 13 79.495 44.257 27.442 1.00 0.59 H new ATOM 0 HB3 ALA A 13 79.477 42.491 27.659 1.00 0.59 H new ATOM 179 N VAL A 14 80.424 41.240 29.990 1.00 0.51 N ATOM 180 CA VAL A 14 80.218 40.079 30.915 1.00 0.50 C ATOM 181 C VAL A 14 81.057 40.270 32.189 1.00 0.45 C ATOM 182 O VAL A 14 80.625 39.930 33.275 1.00 0.47 O ATOM 183 CB VAL A 14 80.625 38.774 30.207 1.00 0.55 C ATOM 184 CG1 VAL A 14 82.125 38.781 29.898 1.00 0.55 C ATOM 185 CG2 VAL A 14 80.305 37.580 31.112 1.00 0.61 C ATOM 0 H VAL A 14 80.880 41.010 29.107 1.00 0.51 H new ATOM 0 HA VAL A 14 79.165 40.022 31.191 1.00 0.50 H new ATOM 0 HB VAL A 14 80.068 38.694 29.273 1.00 0.55 H new ATOM 0 HG11 VAL A 14 82.398 37.852 29.398 1.00 0.55 H new ATOM 0 HG12 VAL A 14 82.359 39.625 29.249 1.00 0.55 H new ATOM 0 HG13 VAL A 14 82.687 38.871 30.827 1.00 0.55 H new ATOM 0 HG21 VAL A 14 80.593 36.656 30.611 1.00 0.61 H new ATOM 0 HG22 VAL A 14 80.858 37.673 32.047 1.00 0.61 H new ATOM 0 HG23 VAL A 14 79.236 37.560 31.323 1.00 0.61 H new ATOM 195 N ALA A 15 82.248 40.813 32.062 1.00 0.43 N ATOM 196 CA ALA A 15 83.119 41.027 33.260 1.00 0.42 C ATOM 197 C ALA A 15 82.487 42.063 34.191 1.00 0.41 C ATOM 198 O ALA A 15 82.372 41.844 35.384 1.00 0.50 O ATOM 199 CB ALA A 15 84.491 41.532 32.811 1.00 0.45 C ATOM 0 H ALA A 15 82.653 41.117 31.177 1.00 0.43 H new ATOM 0 HA ALA A 15 83.226 40.081 33.791 1.00 0.42 H new ATOM 0 HB1 ALA A 15 85.125 41.688 33.684 1.00 0.45 H new ATOM 0 HB2 ALA A 15 84.953 40.795 32.154 1.00 0.45 H new ATOM 0 HB3 ALA A 15 84.374 42.474 32.275 1.00 0.45 H new ATOM 205 N VAL A 16 82.085 43.191 33.656 1.00 0.41 N ATOM 206 CA VAL A 16 81.468 44.252 34.510 1.00 0.46 C ATOM 207 C VAL A 16 80.067 43.814 34.971 1.00 0.50 C ATOM 208 O VAL A 16 79.636 44.152 36.059 1.00 0.60 O ATOM 209 CB VAL A 16 81.385 45.571 33.722 1.00 0.51 C ATOM 210 CG1 VAL A 16 80.343 45.461 32.605 1.00 0.58 C ATOM 211 CG2 VAL A 16 80.992 46.708 34.670 1.00 0.65 C ATOM 0 H VAL A 16 82.158 43.422 32.665 1.00 0.41 H new ATOM 0 HA VAL A 16 82.089 44.406 35.392 1.00 0.46 H new ATOM 0 HB VAL A 16 82.359 45.777 33.279 1.00 0.51 H new ATOM 0 HG11 VAL A 16 80.296 46.402 32.057 1.00 0.58 H new ATOM 0 HG12 VAL A 16 80.623 44.658 31.924 1.00 0.58 H new ATOM 0 HG13 VAL A 16 79.367 45.245 33.038 1.00 0.58 H new ATOM 0 HG21 VAL A 16 80.933 47.643 34.112 1.00 0.65 H new ATOM 0 HG22 VAL A 16 80.022 46.490 35.117 1.00 0.65 H new ATOM 0 HG23 VAL A 16 81.741 46.801 35.456 1.00 0.65 H new