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= -0.735 X(o=-0.74,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.042 42.424 22.855 1.00 0.78 N ATOM 107 CA LEU A 9 83.014 43.093 23.704 1.00 0.85 C ATOM 108 C LEU A 9 82.231 42.030 24.487 1.00 0.71 C ATOM 109 O LEU A 9 81.941 42.202 25.658 1.00 0.85 O ATOM 110 CB LEU A 9 82.075 43.887 22.786 1.00 0.89 C ATOM 111 CG LEU A 9 80.735 44.146 23.478 1.00 1.00 C ATOM 112 CD1 LEU A 9 80.920 45.171 24.599 1.00 1.27 C ATOM 113 CD2 LEU A 9 79.737 44.687 22.454 1.00 1.12 C ATOM 0 HA LEU A 9 83.484 43.770 24.417 1.00 0.85 H new ATOM 0 HB2 LEU A 9 82.539 44.835 22.515 1.00 0.89 H new ATOM 0 HB3 LEU A 9 81.911 43.336 21.860 1.00 0.89 H new ATOM 0 HG LEU A 9 80.360 43.215 23.902 1.00 1.00 H new ATOM 0 HD11 LEU A 9 79.963 45.352 25.088 1.00 1.27 H new ATOM 0 HD12 LEU A 9 81.634 44.788 25.328 1.00 1.27 H new ATOM 0 HD13 LEU A 9 81.295 46.105 24.180 1.00 1.27 H new ATOM 0 HD21 LEU A 9 78.780 44.873 22.942 1.00 1.12 H new ATOM 0 HD22 LEU A 9 80.117 45.618 22.032 1.00 1.12 H new ATOM 0 HD23 LEU A 9 79.602 43.956 21.657 1.00 1.12 H new ATOM 125 N GLN A 10 81.901 40.930 23.849 1.00 0.48 N ATOM 126 CA GLN A 10 81.147 39.843 24.547 1.00 0.43 C ATOM 127 C GLN A 10 81.988 39.289 25.707 1.00 0.51 C ATOM 128 O GLN A 10 81.451 38.865 26.714 1.00 0.52 O ATOM 129 CB GLN A 10 80.831 38.714 23.557 1.00 0.49 C ATOM 130 CG GLN A 10 79.883 39.224 22.462 1.00 0.57 C ATOM 131 CD GLN A 10 78.687 39.946 23.092 1.00 0.73 C ATOM 132 OE1 GLN A 10 77.743 39.318 23.528 1.00 0.94 O ATOM 133 NE2 GLN A 10 78.689 41.249 23.159 1.00 0.82 N ATOM 0 H GLN A 10 82.123 40.740 22.872 1.00 0.48 H new ATOM 0 HA GLN A 10 80.215 40.250 24.940 1.00 0.43 H new ATOM 0 HB2 GLN A 10 81.753 38.345 23.108 1.00 0.49 H new ATOM 0 HB3 GLN A 10 80.374 37.876 24.083 1.00 0.49 H new ATOM 0 HG2 GLN A 10 80.416 39.902 21.796 1.00 0.57 H new ATOM 0 HG3 GLN A 10 79.534 38.389 21.855 1.00 0.57 H new ATOM 0 HE21 GLN A 10 79.481 41.777 22.793 1.00 0.82 H new ATOM 0 HE22 GLN A 10 77.898 41.739 23.577 1.00 0.82 H new ATOM 142 N GLY A 11 83.300 39.304 25.579 1.00 0.67 N ATOM 143 CA GLY A 11 84.177 38.792 26.679 1.00 0.87 C ATOM 144 C GLY A 11 84.070 39.719 27.895 1.00 0.93 C ATOM 145 O GLY A 11 84.179 39.281 29.026 1.00 1.02 O ATOM 0 H GLY A 11 83.797 39.650 24.758 1.00 0.67 H new ATOM 0 HA2 GLY A 11 83.880 37.780 26.953 1.00 0.87 H new ATOM 0 HA3 GLY A 11 85.211 38.740 26.339 1.00 0.87 H new ATOM 149 N PHE A 12 83.838 40.992 27.671 1.00 0.96 N ATOM 150 CA PHE A 12 83.700 41.950 28.812 1.00 1.12 C ATOM 151 C PHE A 12 82.274 41.842 29.357 1.00 0.97 C ATOM 152 O PHE A 12 82.051 41.879 30.553 1.00 1.04 O ATOM 153 CB PHE A 12 83.962 43.390 28.338 1.00 1.34 C ATOM 154 CG PHE A 12 85.119 43.422 27.361 1.00 1.42 C ATOM 155 CD1 PHE A 12 86.274 42.665 27.605 1.00 1.52 C ATOM 156 CD2 PHE A 12 85.029 44.204 26.204 1.00 1.45 C ATOM 157 CE1 PHE A 12 87.334 42.693 26.693 1.00 1.64 C ATOM 158 CE2 PHE A 12 86.089 44.230 25.291 1.00 1.53 C ATOM 159 CZ PHE A 12 87.241 43.474 25.536 1.00 1.63 C ATOM 0 H PHE A 12 83.738 41.408 26.745 1.00 0.96 H new ATOM 0 HA PHE A 12 84.426 41.706 29.587 1.00 1.12 H new ATOM 0 HB2 PHE A 12 83.067 43.792 27.864 1.00 1.34 H new ATOM 0 HB3 PHE A 12 84.183 44.027 29.194 1.00 1.34 H new ATOM 0 HD1 PHE A 12 86.345 42.060 28.497 1.00 1.52 H new ATOM 0 HD2 PHE A 12 84.140 44.788 26.016 1.00 1.45 H new ATOM 0 HE1 PHE A 12 88.224 42.112 26.882 1.00 1.64 H new ATOM 0 HE2 PHE A 12 86.018 44.833 24.398 1.00 1.53 H new ATOM 0 HZ PHE A 12 88.059 43.494 24.831 1.00 1.63 H new ATOM 169 N ALA A 13 81.310 41.693 28.474 1.00 0.82 N ATOM 170 CA ALA A 13 79.886 41.562 28.903 1.00 0.79 C ATOM 171 C ALA A 13 79.714 40.279 29.728 1.00 0.60 C ATOM 172 O ALA A 13 79.060 40.277 30.754 1.00 0.65 O ATOM 173 CB ALA A 13 78.996 41.494 27.660 1.00 0.81 C ATOM 0 H ALA A 13 81.456 41.657 27.465 1.00 0.82 H new ATOM 0 HA ALA A 13 79.604 42.421 29.512 1.00 0.79 H new ATOM 0 HB1 ALA A 13 77.954 41.398 27.964 1.00 0.81 H new ATOM 0 HB2 ALA A 13 79.121 42.404 27.073 1.00 0.81 H new ATOM 0 HB3 ALA A 13 79.279 40.631 27.057 1.00 0.81 H new ATOM 179 N VAL A 14 80.304 39.190 29.285 1.00 0.48 N ATOM 180 CA VAL A 14 80.187 37.901 30.037 1.00 0.45 C ATOM 181 C VAL A 14 80.991 37.988 31.345 1.00 0.54 C ATOM 182 O VAL A 14 80.575 37.469 32.365 1.00 0.55 O ATOM 183 CB VAL A 14 80.711 36.744 29.168 1.00 0.57 C ATOM 184 CG1 VAL A 14 82.216 36.897 28.928 1.00 0.70 C ATOM 185 CG2 VAL A 14 80.447 35.412 29.876 1.00 0.73 C ATOM 0 H VAL A 14 80.862 39.141 28.433 1.00 0.48 H new ATOM 0 HA VAL A 14 79.140 37.717 30.278 1.00 0.45 H new ATOM 0 HB VAL A 14 80.193 36.764 28.209 1.00 0.57 H new ATOM 0 HG11 VAL A 14 82.572 36.071 28.312 1.00 0.70 H new ATOM 0 HG12 VAL A 14 82.409 37.840 28.417 1.00 0.70 H new ATOM 0 HG13 VAL A 14 82.740 36.888 29.884 1.00 0.70 H new ATOM 0 HG21 VAL A 14 80.818 34.593 29.260 1.00 0.73 H new ATOM 0 HG22 VAL A 14 80.959 35.404 30.838 1.00 0.73 H new ATOM 0 HG23 VAL A 14 79.375 35.290 30.034 1.00 0.73 H new ATOM 195 N ALA A 15 82.132 38.640 31.322 1.00 0.71 N ATOM 196 CA ALA A 15 82.964 38.764 32.560 1.00 0.92 C ATOM 197 C ALA A 15 82.262 39.671 33.573 1.00 0.93 C ATOM 198 O ALA A 15 82.139 39.332 34.738 1.00 0.98 O ATOM 199 CB ALA A 15 84.322 39.370 32.206 1.00 1.15 C ATOM 0 H ALA A 15 82.522 39.092 30.495 1.00 0.71 H new ATOM 0 HA ALA A 15 83.102 37.774 32.994 1.00 0.92 H new ATOM 0 HB1 ALA A 15 84.927 39.460 33.108 1.00 1.15 H new ATOM 0 HB2 ALA A 15 84.832 38.726 31.490 1.00 1.15 H new ATOM 0 HB3 ALA A 15 84.177 40.357 31.767 1.00 1.15 H new ATOM 205 N VAL A 16 81.812 40.824 33.138 1.00 0.95 N ATOM 206 CA VAL A 16 81.124 41.769 34.068 1.00 1.08 C ATOM 207 C VAL A 16 79.788 41.172 34.543 1.00 0.94 C ATOM 208 O VAL A 16 79.343 41.438 35.645 1.00 1.07 O ATOM 209 CB VAL A 16 80.884 43.112 33.357 1.00 1.23 C ATOM 210 CG1 VAL A 16 79.763 42.976 32.323 1.00 1.13 C ATOM 211 CG2 VAL A 16 80.491 44.172 34.390 1.00 1.42 C ATOM 0 H VAL A 16 81.893 41.150 32.175 1.00 0.95 H new ATOM 0 HA VAL A 16 81.757 41.935 34.940 1.00 1.08 H new ATOM 0 HB VAL A 16 81.801 43.409 32.849 1.00 1.23 H new ATOM 0 HG11 VAL A 16 79.606 43.935 31.829 1.00 1.13 H new ATOM 0 HG12 VAL A 16 80.041 42.227 31.582 1.00 1.13 H new ATOM 0 HG13 VAL A 16 78.843 42.669 32.821 1.00 1.13 H new ATOM 0 HG21 VAL A 16 80.321 45.124 33.888 1.00 1.42 H new ATOM 0 HG22 VAL A 16 79.579 43.862 34.900 1.00 1.42 H new ATOM 0 HG23 VAL A 16 81.294 44.285 35.119 1.00 1.42 H new