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= -0.734 X(o=-0.73,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 83.253 44.382 25.041 1.00 0.23 N ATOM 107 CA LEU A 9 82.783 45.239 26.169 1.00 0.27 C ATOM 108 C LEU A 9 81.863 44.416 27.085 1.00 0.26 C ATOM 109 O LEU A 9 81.924 44.522 28.298 1.00 0.34 O ATOM 110 CB LEU A 9 82.020 46.440 25.587 1.00 0.31 C ATOM 111 CG LEU A 9 81.096 47.051 26.643 1.00 0.38 C ATOM 112 CD1 LEU A 9 81.919 47.857 27.648 1.00 0.55 C ATOM 113 CD2 LEU A 9 80.088 47.973 25.955 1.00 0.46 C ATOM 0 HA LEU A 9 83.631 45.596 26.754 1.00 0.27 H new ATOM 0 HB2 LEU A 9 82.727 47.191 25.235 1.00 0.31 H new ATOM 0 HB3 LEU A 9 81.435 46.123 24.723 1.00 0.31 H new ATOM 0 HG LEU A 9 80.569 46.254 27.169 1.00 0.38 H new ATOM 0 HD11 LEU A 9 81.256 48.290 28.397 1.00 0.55 H new ATOM 0 HD12 LEU A 9 82.640 47.202 28.136 1.00 0.55 H new ATOM 0 HD13 LEU A 9 82.448 48.655 27.128 1.00 0.55 H new ATOM 0 HD21 LEU A 9 79.427 48.411 26.702 1.00 0.46 H new ATOM 0 HD22 LEU A 9 80.620 48.767 25.431 1.00 0.46 H new ATOM 0 HD23 LEU A 9 79.498 47.399 25.241 1.00 0.46 H new ATOM 125 N GLN A 10 81.012 43.601 26.505 1.00 0.23 N ATOM 126 CA GLN A 10 80.074 42.763 27.318 1.00 0.25 C ATOM 127 C GLN A 10 80.861 41.780 28.195 1.00 0.24 C ATOM 128 O GLN A 10 80.429 41.440 29.281 1.00 0.29 O ATOM 129 CB GLN A 10 79.144 41.981 26.384 1.00 0.28 C ATOM 130 CG GLN A 10 78.279 42.954 25.573 1.00 0.31 C ATOM 131 CD GLN A 10 77.505 43.879 26.517 1.00 0.42 C ATOM 132 OE1 GLN A 10 76.435 43.540 26.978 1.00 0.59 O ATOM 133 NE2 GLN A 10 78.007 45.043 26.827 1.00 0.49 N ATOM 0 H GLN A 10 80.927 43.480 25.496 1.00 0.23 H new ATOM 0 HA GLN A 10 79.485 43.417 27.961 1.00 0.25 H new ATOM 0 HB2 GLN A 10 79.732 41.356 25.711 1.00 0.28 H new ATOM 0 HB3 GLN A 10 78.508 41.313 26.965 1.00 0.28 H new ATOM 0 HG2 GLN A 10 78.908 43.545 24.907 1.00 0.31 H new ATOM 0 HG3 GLN A 10 77.584 42.398 24.944 1.00 0.31 H new ATOM 0 HE21 GLN A 10 78.906 45.330 26.441 1.00 0.49 H new ATOM 0 HE22 GLN A 10 77.500 45.666 27.456 1.00 0.49 H new ATOM 142 N GLY A 11 82.009 41.327 27.739 1.00 0.22 N ATOM 143 CA GLY A 11 82.823 40.370 28.550 1.00 0.22 C ATOM 144 C GLY A 11 83.265 41.045 29.849 1.00 0.21 C ATOM 145 O GLY A 11 83.342 40.414 30.886 1.00 0.26 O ATOM 0 H GLY A 11 82.415 41.581 26.838 1.00 0.22 H new ATOM 0 HA2 GLY A 11 82.238 39.478 28.773 1.00 0.22 H new ATOM 0 HA3 GLY A 11 83.695 40.046 27.982 1.00 0.22 H new ATOM 149 N PHE A 12 83.534 42.329 29.803 1.00 0.20 N ATOM 150 CA PHE A 12 83.950 43.062 31.040 1.00 0.22 C ATOM 151 C PHE A 12 82.704 43.317 31.890 1.00 0.22 C ATOM 152 O PHE A 12 82.738 43.225 33.103 1.00 0.28 O ATOM 153 CB PHE A 12 84.600 44.407 30.670 1.00 0.27 C ATOM 154 CG PHE A 12 85.493 44.248 29.458 1.00 0.29 C ATOM 155 CD1 PHE A 12 86.326 43.128 29.334 1.00 0.32 C ATOM 156 CD2 PHE A 12 85.480 45.223 28.453 1.00 0.34 C ATOM 157 CE1 PHE A 12 87.142 42.984 28.208 1.00 0.36 C ATOM 158 CE2 PHE A 12 86.295 45.077 27.326 1.00 0.39 C ATOM 159 CZ PHE A 12 87.126 43.958 27.204 1.00 0.39 C ATOM 0 H PHE A 12 83.483 42.901 28.960 1.00 0.20 H new ATOM 0 HA PHE A 12 84.675 42.466 31.593 1.00 0.22 H new ATOM 0 HB2 PHE A 12 83.827 45.147 30.465 1.00 0.27 H new ATOM 0 HB3 PHE A 12 85.183 44.780 31.512 1.00 0.27 H new ATOM 0 HD1 PHE A 12 86.338 42.376 30.109 1.00 0.32 H new ATOM 0 HD2 PHE A 12 84.840 46.088 28.548 1.00 0.34 H new ATOM 0 HE1 PHE A 12 87.785 42.121 28.113 1.00 0.36 H new ATOM 0 HE2 PHE A 12 86.283 45.828 26.550 1.00 0.39 H new ATOM 0 HZ PHE A 12 87.756 43.846 26.334 1.00 0.39 H new ATOM 169 N ALA A 13 81.601 43.626 31.246 1.00 0.23 N ATOM 170 CA ALA A 13 80.327 43.884 31.979 1.00 0.28 C ATOM 171 C ALA A 13 79.837 42.592 32.648 1.00 0.27 C ATOM 172 O ALA A 13 79.417 42.603 33.791 1.00 0.36 O ATOM 173 CB ALA A 13 79.274 44.374 30.982 1.00 0.34 C ATOM 0 H ALA A 13 81.533 43.710 30.232 1.00 0.23 H new ATOM 0 HA ALA A 13 80.494 44.639 32.747 1.00 0.28 H new ATOM 0 HB1 ALA A 13 78.338 44.566 31.506 1.00 0.34 H new ATOM 0 HB2 ALA A 13 79.620 45.293 30.509 1.00 0.34 H new ATOM 0 HB3 ALA A 13 79.113 43.612 30.219 1.00 0.34 H new ATOM 179 N VAL A 14 79.884 41.484 31.943 1.00 0.24 N ATOM 180 CA VAL A 14 79.420 40.185 32.529 1.00 0.27 C ATOM 181 C VAL A 14 80.447 39.670 33.550 1.00 0.24 C ATOM 182 O VAL A 14 80.084 39.135 34.584 1.00 0.32 O ATOM 183 CB VAL A 14 79.226 39.151 31.405 1.00 0.31 C ATOM 184 CG1 VAL A 14 80.572 38.796 30.764 1.00 0.28 C ATOM 185 CG2 VAL A 14 78.594 37.881 31.982 1.00 0.46 C ATOM 0 H VAL A 14 80.225 41.424 30.984 1.00 0.24 H new ATOM 0 HA VAL A 14 78.469 40.341 33.039 1.00 0.27 H new ATOM 0 HB VAL A 14 78.573 39.581 30.645 1.00 0.31 H new ATOM 0 HG11 VAL A 14 80.416 38.064 29.972 1.00 0.28 H new ATOM 0 HG12 VAL A 14 81.023 39.695 30.344 1.00 0.28 H new ATOM 0 HG13 VAL A 14 81.236 38.376 31.520 1.00 0.28 H new ATOM 0 HG21 VAL A 14 78.457 37.149 31.186 1.00 0.46 H new ATOM 0 HG22 VAL A 14 79.248 37.465 32.749 1.00 0.46 H new ATOM 0 HG23 VAL A 14 77.627 38.124 32.423 1.00 0.46 H new ATOM 195 N ALA A 15 81.722 39.826 33.270 1.00 0.20 N ATOM 196 CA ALA A 15 82.772 39.345 34.219 1.00 0.22 C ATOM 197 C ALA A 15 82.769 40.205 35.483 1.00 0.20 C ATOM 198 O ALA A 15 82.785 39.694 36.584 1.00 0.24 O ATOM 199 CB ALA A 15 84.144 39.437 33.555 1.00 0.26 C ATOM 0 H ALA A 15 82.078 40.267 32.422 1.00 0.20 H new ATOM 0 HA ALA A 15 82.559 38.310 34.485 1.00 0.22 H new ATOM 0 HB1 ALA A 15 84.908 39.086 34.249 1.00 0.26 H new ATOM 0 HB2 ALA A 15 84.156 38.818 32.658 1.00 0.26 H new ATOM 0 HB3 ALA A 15 84.348 40.473 33.284 1.00 0.26 H new ATOM 205 N VAL A 16 82.753 41.508 35.335 1.00 0.20 N ATOM 206 CA VAL A 16 82.756 42.400 36.534 1.00 0.22 C ATOM 207 C VAL A 16 81.474 42.188 37.362 1.00 0.22 C ATOM 208 O VAL A 16 81.440 42.483 38.543 1.00 0.27 O ATOM 209 CB VAL A 16 82.867 43.868 36.088 1.00 0.25 C ATOM 210 CG1 VAL A 16 81.513 44.374 35.581 1.00 0.29 C ATOM 211 CG2 VAL A 16 83.317 44.727 37.273 1.00 0.36 C ATOM 0 H VAL A 16 82.738 41.990 34.436 1.00 0.20 H new ATOM 0 HA VAL A 16 83.614 42.152 37.159 1.00 0.22 H new ATOM 0 HB VAL A 16 83.596 43.937 35.281 1.00 0.25 H new ATOM 0 HG11 VAL A 16 81.607 45.414 35.269 1.00 0.29 H new ATOM 0 HG12 VAL A 16 81.192 43.768 34.733 1.00 0.29 H new ATOM 0 HG13 VAL A 16 80.775 44.300 36.380 1.00 0.29 H new ATOM 0 HG21 VAL A 16 83.396 45.768 36.959 1.00 0.36 H new ATOM 0 HG22 VAL A 16 82.588 44.646 38.079 1.00 0.36 H new ATOM 0 HG23 VAL A 16 84.288 44.380 37.626 1.00 0.36 H new