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= -0.49 X(o=-0.49,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.586 41.481 23.506 1.00 0.51 N ATOM 107 CA LEU A 9 83.783 42.538 24.184 1.00 0.51 C ATOM 108 C LEU A 9 82.757 41.884 25.123 1.00 0.50 C ATOM 109 O LEU A 9 82.530 42.353 26.225 1.00 0.55 O ATOM 110 CB LEU A 9 83.076 43.367 23.105 1.00 0.55 C ATOM 111 CG LEU A 9 81.896 44.137 23.702 1.00 0.62 C ATOM 112 CD1 LEU A 9 82.413 45.300 24.550 1.00 0.76 C ATOM 113 CD2 LEU A 9 81.025 44.680 22.569 1.00 0.70 C ATOM 0 HA LEU A 9 84.426 43.185 24.781 1.00 0.51 H new ATOM 0 HB2 LEU A 9 83.782 44.065 22.655 1.00 0.55 H new ATOM 0 HB3 LEU A 9 82.724 42.712 22.308 1.00 0.55 H new ATOM 0 HG LEU A 9 81.308 43.469 24.331 1.00 0.62 H new ATOM 0 HD11 LEU A 9 81.569 45.845 24.973 1.00 0.76 H new ATOM 0 HD12 LEU A 9 83.036 44.913 25.356 1.00 0.76 H new ATOM 0 HD13 LEU A 9 83.003 45.971 23.926 1.00 0.76 H new ATOM 0 HD21 LEU A 9 80.183 45.230 22.989 1.00 0.70 H new ATOM 0 HD22 LEU A 9 81.617 45.347 21.942 1.00 0.70 H new ATOM 0 HD23 LEU A 9 80.653 43.851 21.967 1.00 0.70 H new ATOM 125 N GLN A 10 82.144 40.803 24.696 1.00 0.50 N ATOM 126 CA GLN A 10 81.137 40.109 25.559 1.00 0.54 C ATOM 127 C GLN A 10 81.821 39.538 26.810 1.00 0.53 C ATOM 128 O GLN A 10 81.215 39.448 27.862 1.00 0.58 O ATOM 129 CB GLN A 10 80.479 38.967 24.772 1.00 0.64 C ATOM 130 CG GLN A 10 79.695 39.529 23.577 1.00 0.67 C ATOM 131 CD GLN A 10 78.814 40.700 24.025 1.00 0.74 C ATOM 132 OE1 GLN A 10 77.746 40.501 24.568 1.00 0.88 O ATOM 133 NE2 GLN A 10 79.220 41.923 23.817 1.00 0.76 N ATOM 0 H GLN A 10 82.299 40.372 23.785 1.00 0.50 H new ATOM 0 HA GLN A 10 80.376 40.828 25.862 1.00 0.54 H new ATOM 0 HB2 GLN A 10 81.241 38.271 24.421 1.00 0.64 H new ATOM 0 HB3 GLN A 10 79.810 38.405 25.423 1.00 0.64 H new ATOM 0 HG2 GLN A 10 80.387 39.860 22.803 1.00 0.67 H new ATOM 0 HG3 GLN A 10 79.076 38.746 23.138 1.00 0.67 H new ATOM 0 HE21 GLN A 10 80.117 42.092 23.361 1.00 0.76 H new ATOM 0 HE22 GLN A 10 78.641 42.710 24.110 1.00 0.76 H new ATOM 142 N GLY A 11 83.081 39.164 26.708 1.00 0.51 N ATOM 143 CA GLY A 11 83.807 38.609 27.893 1.00 0.53 C ATOM 144 C GLY A 11 83.937 39.688 28.974 1.00 0.49 C ATOM 145 O GLY A 11 84.010 39.387 30.150 1.00 0.52 O ATOM 0 H GLY A 11 83.634 39.221 25.853 1.00 0.51 H new ATOM 0 HA2 GLY A 11 83.270 37.747 28.289 1.00 0.53 H new ATOM 0 HA3 GLY A 11 84.795 38.259 27.595 1.00 0.53 H new ATOM 149 N PHE A 12 83.947 40.943 28.585 1.00 0.47 N ATOM 150 CA PHE A 12 84.051 42.047 29.589 1.00 0.47 C ATOM 151 C PHE A 12 82.667 42.280 30.198 1.00 0.43 C ATOM 152 O PHE A 12 82.536 42.559 31.375 1.00 0.47 O ATOM 153 CB PHE A 12 84.541 43.335 28.908 1.00 0.51 C ATOM 154 CG PHE A 12 85.675 43.022 27.954 1.00 0.54 C ATOM 155 CD1 PHE A 12 86.658 42.086 28.306 1.00 0.59 C ATOM 156 CD2 PHE A 12 85.735 43.663 26.712 1.00 0.59 C ATOM 157 CE1 PHE A 12 87.697 41.794 27.416 1.00 0.64 C ATOM 158 CE2 PHE A 12 86.774 43.369 25.821 1.00 0.65 C ATOM 159 CZ PHE A 12 87.754 42.434 26.174 1.00 0.66 C ATOM 0 H PHE A 12 83.887 41.248 27.614 1.00 0.47 H new ATOM 0 HA PHE A 12 84.763 41.773 30.367 1.00 0.47 H new ATOM 0 HB2 PHE A 12 83.719 43.804 28.367 1.00 0.51 H new ATOM 0 HB3 PHE A 12 84.876 44.049 29.661 1.00 0.51 H new ATOM 0 HD1 PHE A 12 86.613 41.590 29.265 1.00 0.59 H new ATOM 0 HD2 PHE A 12 84.979 44.385 26.440 1.00 0.59 H new ATOM 0 HE1 PHE A 12 88.455 41.074 27.688 1.00 0.64 H new ATOM 0 HE2 PHE A 12 86.819 43.863 24.862 1.00 0.65 H new ATOM 0 HZ PHE A 12 88.555 42.207 25.486 1.00 0.66 H new ATOM 169 N ALA A 13 81.633 42.149 29.395 1.00 0.44 N ATOM 170 CA ALA A 13 80.240 42.341 29.897 1.00 0.46 C ATOM 171 C ALA A 13 79.870 41.181 30.832 1.00 0.43 C ATOM 172 O ALA A 13 79.373 41.390 31.923 1.00 0.46 O ATOM 173 CB ALA A 13 79.279 42.365 28.706 1.00 0.54 C ATOM 0 H ALA A 13 81.701 41.915 28.405 1.00 0.44 H new ATOM 0 HA ALA A 13 80.171 43.281 30.444 1.00 0.46 H new ATOM 0 HB1 ALA A 13 78.259 42.505 29.064 1.00 0.54 H new ATOM 0 HB2 ALA A 13 79.545 43.186 28.040 1.00 0.54 H new ATOM 0 HB3 ALA A 13 79.347 41.422 28.164 1.00 0.54 H new ATOM 179 N VAL A 14 80.117 39.960 30.409 1.00 0.42 N ATOM 180 CA VAL A 14 79.792 38.774 31.267 1.00 0.44 C ATOM 181 C VAL A 14 80.618 38.828 32.558 1.00 0.37 C ATOM 182 O VAL A 14 80.146 38.465 33.621 1.00 0.43 O ATOM 183 CB VAL A 14 80.115 37.474 30.509 1.00 0.51 C ATOM 184 CG1 VAL A 14 79.313 37.421 29.207 1.00 0.62 C ATOM 185 CG2 VAL A 14 81.612 37.414 30.183 1.00 0.51 C ATOM 0 H VAL A 14 80.531 39.735 29.504 1.00 0.42 H new ATOM 0 HA VAL A 14 78.730 38.794 31.512 1.00 0.44 H new ATOM 0 HB VAL A 14 79.848 36.625 31.138 1.00 0.51 H new ATOM 0 HG11 VAL A 14 79.545 36.499 28.674 1.00 0.62 H new ATOM 0 HG12 VAL A 14 78.247 37.450 29.435 1.00 0.62 H new ATOM 0 HG13 VAL A 14 79.574 38.276 28.584 1.00 0.62 H new ATOM 0 HG21 VAL A 14 81.831 36.491 29.647 1.00 0.51 H new ATOM 0 HG22 VAL A 14 81.884 38.268 29.562 1.00 0.51 H new ATOM 0 HG23 VAL A 14 82.187 37.441 31.108 1.00 0.51 H new ATOM 195 N ALA A 15 81.849 39.277 32.466 1.00 0.32 N ATOM 196 CA ALA A 15 82.724 39.357 33.671 1.00 0.30 C ATOM 197 C ALA A 15 82.293 40.526 34.561 1.00 0.27 C ATOM 198 O ALA A 15 82.123 40.368 35.756 1.00 0.31 O ATOM 199 CB ALA A 15 84.170 39.563 33.226 1.00 0.34 C ATOM 0 H ALA A 15 82.284 39.593 31.599 1.00 0.32 H new ATOM 0 HA ALA A 15 82.638 38.431 34.239 1.00 0.30 H new ATOM 0 HB1 ALA A 15 84.815 39.622 34.102 1.00 0.34 H new ATOM 0 HB2 ALA A 15 84.482 38.725 32.602 1.00 0.34 H new ATOM 0 HB3 ALA A 15 84.247 40.489 32.655 1.00 0.34 H new ATOM 205 N VAL A 16 82.122 41.696 33.990 1.00 0.28 N ATOM 206 CA VAL A 16 81.710 42.879 34.808 1.00 0.33 C ATOM 207 C VAL A 16 80.318 42.639 35.413 1.00 0.34 C ATOM 208 O VAL A 16 80.033 43.075 36.513 1.00 0.42 O ATOM 209 CB VAL A 16 81.705 44.147 33.936 1.00 0.42 C ATOM 210 CG1 VAL A 16 80.496 44.148 32.996 1.00 0.48 C ATOM 211 CG2 VAL A 16 81.644 45.384 34.836 1.00 0.54 C ATOM 0 H VAL A 16 82.250 41.881 32.995 1.00 0.28 H new ATOM 0 HA VAL A 16 82.425 43.018 35.619 1.00 0.33 H new ATOM 0 HB VAL A 16 82.617 44.164 33.339 1.00 0.42 H new ATOM 0 HG11 VAL A 16 80.509 45.052 32.387 1.00 0.48 H new ATOM 0 HG12 VAL A 16 80.539 43.273 32.347 1.00 0.48 H new ATOM 0 HG13 VAL A 16 79.578 44.120 33.583 1.00 0.48 H new ATOM 0 HG21 VAL A 16 81.640 46.283 34.219 1.00 0.54 H new ATOM 0 HG22 VAL A 16 80.735 45.352 35.437 1.00 0.54 H new ATOM 0 HG23 VAL A 16 82.513 45.399 35.494 1.00 0.54 H new