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= -0.639 X(o=-0.64,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 84.476 43.036 23.397 1.00 0.33 N ATOM 107 CA LEU A 9 83.888 44.158 24.185 1.00 0.38 C ATOM 108 C LEU A 9 82.869 43.586 25.179 1.00 0.40 C ATOM 109 O LEU A 9 82.831 43.976 26.333 1.00 0.48 O ATOM 110 CB LEU A 9 83.208 45.131 23.210 1.00 0.39 C ATOM 111 CG LEU A 9 82.136 45.956 23.927 1.00 0.51 C ATOM 112 CD1 LEU A 9 82.800 47.015 24.809 1.00 0.66 C ATOM 113 CD2 LEU A 9 81.252 46.644 22.886 1.00 0.60 C ATOM 0 HA LEU A 9 84.659 44.690 24.742 1.00 0.38 H new ATOM 0 HB2 LEU A 9 83.953 45.796 22.773 1.00 0.39 H new ATOM 0 HB3 LEU A 9 82.757 44.574 22.389 1.00 0.39 H new ATOM 0 HG LEU A 9 81.530 45.299 24.551 1.00 0.51 H new ATOM 0 HD11 LEU A 9 82.032 47.599 25.317 1.00 0.66 H new ATOM 0 HD12 LEU A 9 83.434 46.527 25.549 1.00 0.66 H new ATOM 0 HD13 LEU A 9 83.408 47.675 24.190 1.00 0.66 H new ATOM 0 HD21 LEU A 9 80.486 47.233 23.391 1.00 0.60 H new ATOM 0 HD22 LEU A 9 81.863 47.299 22.265 1.00 0.60 H new ATOM 0 HD23 LEU A 9 80.775 45.891 22.259 1.00 0.60 H new ATOM 125 N GLN A 10 82.055 42.651 24.738 1.00 0.36 N ATOM 126 CA GLN A 10 81.044 42.030 25.649 1.00 0.41 C ATOM 127 C GLN A 10 81.765 41.293 26.786 1.00 0.42 C ATOM 128 O GLN A 10 81.266 41.222 27.894 1.00 0.47 O ATOM 129 CB GLN A 10 80.176 41.036 24.864 1.00 0.43 C ATOM 130 CG GLN A 10 79.342 41.776 23.808 1.00 0.44 C ATOM 131 CD GLN A 10 78.648 42.989 24.434 1.00 0.56 C ATOM 132 OE1 GLN A 10 77.653 42.851 25.117 1.00 0.72 O ATOM 133 NE2 GLN A 10 79.134 44.182 24.229 1.00 0.62 N ATOM 0 H GLN A 10 82.050 42.293 23.783 1.00 0.36 H new ATOM 0 HA GLN A 10 80.408 42.811 26.065 1.00 0.41 H new ATOM 0 HB2 GLN A 10 80.809 40.292 24.381 1.00 0.43 H new ATOM 0 HB3 GLN A 10 79.517 40.499 25.547 1.00 0.43 H new ATOM 0 HG2 GLN A 10 79.984 42.099 22.988 1.00 0.44 H new ATOM 0 HG3 GLN A 10 78.598 41.101 23.384 1.00 0.44 H new ATOM 0 HE21 GLN A 10 79.969 44.301 23.656 1.00 0.62 H new ATOM 0 HE22 GLN A 10 78.679 44.996 24.642 1.00 0.62 H new ATOM 142 N GLY A 11 82.942 40.757 26.523 1.00 0.43 N ATOM 143 CA GLY A 11 83.703 40.037 27.590 1.00 0.47 C ATOM 144 C GLY A 11 84.157 41.036 28.661 1.00 0.47 C ATOM 145 O GLY A 11 84.265 40.697 29.825 1.00 0.50 O ATOM 0 H GLY A 11 83.403 40.791 25.614 1.00 0.43 H new ATOM 0 HA2 GLY A 11 83.077 39.266 28.039 1.00 0.47 H new ATOM 0 HA3 GLY A 11 84.568 39.534 27.158 1.00 0.47 H new ATOM 149 N PHE A 12 84.405 42.268 28.278 1.00 0.46 N ATOM 150 CA PHE A 12 84.831 43.299 29.277 1.00 0.48 C ATOM 151 C PHE A 12 83.579 43.834 29.979 1.00 0.46 C ATOM 152 O PHE A 12 83.583 44.084 31.171 1.00 0.49 O ATOM 153 CB PHE A 12 85.562 44.457 28.576 1.00 0.53 C ATOM 154 CG PHE A 12 86.493 43.926 27.506 1.00 0.55 C ATOM 155 CD1 PHE A 12 87.246 42.765 27.734 1.00 0.60 C ATOM 156 CD2 PHE A 12 86.595 44.593 26.280 1.00 0.58 C ATOM 157 CE1 PHE A 12 88.096 42.275 26.737 1.00 0.64 C ATOM 158 CE2 PHE A 12 87.444 44.102 25.282 1.00 0.61 C ATOM 159 CZ PHE A 12 88.194 42.942 25.511 1.00 0.63 C ATOM 0 H PHE A 12 84.331 42.603 27.317 1.00 0.46 H new ATOM 0 HA PHE A 12 85.512 42.849 29.999 1.00 0.48 H new ATOM 0 HB2 PHE A 12 84.836 45.136 28.130 1.00 0.53 H new ATOM 0 HB3 PHE A 12 86.130 45.032 29.307 1.00 0.53 H new ATOM 0 HD1 PHE A 12 87.170 42.249 28.680 1.00 0.60 H new ATOM 0 HD2 PHE A 12 86.017 45.488 26.104 1.00 0.58 H new ATOM 0 HE1 PHE A 12 88.677 41.382 26.914 1.00 0.64 H new ATOM 0 HE2 PHE A 12 87.521 44.617 24.336 1.00 0.61 H new ATOM 0 HZ PHE A 12 88.849 42.562 24.741 1.00 0.63 H new ATOM 169 N ALA A 13 82.505 43.994 29.239 1.00 0.45 N ATOM 170 CA ALA A 13 81.229 44.496 29.830 1.00 0.46 C ATOM 171 C ALA A 13 80.689 43.468 30.832 1.00 0.41 C ATOM 172 O ALA A 13 80.329 43.807 31.944 1.00 0.43 O ATOM 173 CB ALA A 13 80.208 44.703 28.709 1.00 0.52 C ATOM 0 H ALA A 13 82.462 43.795 28.240 1.00 0.45 H new ATOM 0 HA ALA A 13 81.407 45.440 30.345 1.00 0.46 H new ATOM 0 HB1 ALA A 13 79.273 45.070 29.132 1.00 0.52 H new ATOM 0 HB2 ALA A 13 80.594 45.431 27.995 1.00 0.52 H new ATOM 0 HB3 ALA A 13 80.029 43.756 28.200 1.00 0.52 H new ATOM 179 N VAL A 14 80.638 42.213 30.444 1.00 0.39 N ATOM 180 CA VAL A 14 80.129 41.149 31.368 1.00 0.37 C ATOM 181 C VAL A 14 81.063 41.026 32.583 1.00 0.30 C ATOM 182 O VAL A 14 80.616 40.797 33.692 1.00 0.33 O ATOM 183 CB VAL A 14 80.057 39.806 30.619 1.00 0.42 C ATOM 184 CG1 VAL A 14 81.465 39.330 30.244 1.00 0.43 C ATOM 185 CG2 VAL A 14 79.392 38.757 31.512 1.00 0.45 C ATOM 0 H VAL A 14 80.928 41.881 29.524 1.00 0.39 H new ATOM 0 HA VAL A 14 79.131 41.417 31.715 1.00 0.37 H new ATOM 0 HB VAL A 14 79.472 39.942 29.709 1.00 0.42 H new ATOM 0 HG11 VAL A 14 81.399 38.379 29.715 1.00 0.43 H new ATOM 0 HG12 VAL A 14 81.940 40.071 29.601 1.00 0.43 H new ATOM 0 HG13 VAL A 14 82.059 39.201 31.149 1.00 0.43 H new ATOM 0 HG21 VAL A 14 79.341 37.806 30.981 1.00 0.45 H new ATOM 0 HG22 VAL A 14 79.976 38.633 32.424 1.00 0.45 H new ATOM 0 HG23 VAL A 14 78.384 39.084 31.768 1.00 0.45 H new ATOM 195 N ALA A 15 82.352 41.180 32.378 1.00 0.30 N ATOM 196 CA ALA A 15 83.322 41.073 33.511 1.00 0.31 C ATOM 197 C ALA A 15 83.145 42.252 34.470 1.00 0.29 C ATOM 198 O ALA A 15 83.061 42.071 35.671 1.00 0.35 O ATOM 199 CB ALA A 15 84.748 41.089 32.962 1.00 0.41 C ATOM 0 H ALA A 15 82.773 41.376 31.470 1.00 0.30 H new ATOM 0 HA ALA A 15 83.138 40.142 34.046 1.00 0.31 H new ATOM 0 HB1 ALA A 15 85.456 41.011 33.787 1.00 0.41 H new ATOM 0 HB2 ALA A 15 84.886 40.247 32.284 1.00 0.41 H new ATOM 0 HB3 ALA A 15 84.920 42.021 32.423 1.00 0.41 H new ATOM 205 N VAL A 16 83.101 43.455 33.950 1.00 0.33 N ATOM 206 CA VAL A 16 82.945 44.651 34.832 1.00 0.38 C ATOM 207 C VAL A 16 81.523 44.701 35.419 1.00 0.37 C ATOM 208 O VAL A 16 81.325 45.156 36.531 1.00 0.45 O ATOM 209 CB VAL A 16 83.238 45.931 34.030 1.00 0.48 C ATOM 210 CG1 VAL A 16 82.110 46.205 33.030 1.00 0.53 C ATOM 211 CG2 VAL A 16 83.362 47.117 34.989 1.00 0.61 C ATOM 0 H VAL A 16 83.166 43.659 32.953 1.00 0.33 H new ATOM 0 HA VAL A 16 83.655 44.579 35.656 1.00 0.38 H new ATOM 0 HB VAL A 16 84.171 45.796 33.483 1.00 0.48 H new ATOM 0 HG11 VAL A 16 82.332 47.114 32.471 1.00 0.53 H new ATOM 0 HG12 VAL A 16 82.024 45.366 32.340 1.00 0.53 H new ATOM 0 HG13 VAL A 16 81.170 46.331 33.567 1.00 0.53 H new ATOM 0 HG21 VAL A 16 83.570 48.024 34.421 1.00 0.61 H new ATOM 0 HG22 VAL A 16 82.429 47.239 35.539 1.00 0.61 H new ATOM 0 HG23 VAL A 16 84.176 46.934 35.691 1.00 0.61 H new