USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.426 8.808 -6.737 1.00 0.00 N ATOM 49 CA PRO A 4 1.500 8.113 -6.029 1.00 0.00 C ATOM 50 C PRO A 4 1.090 7.710 -4.613 1.00 0.00 C ATOM 51 O PRO A 4 1.816 6.989 -3.930 1.00 0.00 O ATOM 52 CB PRO A 4 2.647 9.137 -5.987 1.00 0.00 C ATOM 53 CG PRO A 4 2.221 10.259 -6.878 1.00 0.00 C ATOM 54 CD PRO A 4 0.721 10.237 -6.886 1.00 0.00 C ATOM 0 HA PRO A 4 1.773 7.183 -6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.820 9.489 -4.970 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.580 8.694 -6.335 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.595 11.214 -6.508 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.618 10.130 -7.885 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.302 10.826 -6.070 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.314 10.641 -7.813 1.00 0.00 H new ATOM 62 N VAL A 5 -0.089 8.159 -4.188 1.00 0.00 N ATOM 63 CA VAL A 5 -0.605 7.824 -2.867 1.00 0.00 C ATOM 64 C VAL A 5 -1.307 6.481 -2.935 1.00 0.00 C ATOM 65 O VAL A 5 -1.218 5.660 -2.021 1.00 0.00 O ATOM 66 CB VAL A 5 -1.588 8.893 -2.350 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.005 8.593 -0.918 1.00 0.00 C ATOM 68 CG2 VAL A 5 -0.972 10.280 -2.452 1.00 0.00 C ATOM 0 H VAL A 5 -0.704 8.756 -4.741 1.00 0.00 H new ATOM 0 HA VAL A 5 0.235 7.781 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.480 8.868 -2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.699 9.360 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.492 7.618 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.124 8.586 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.681 11.021 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.062 10.319 -1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.731 10.496 -3.493 1.00 0.00 H new ATOM 78 N LEU A 6 -1.987 6.269 -4.052 1.00 0.00 N ATOM 79 CA LEU A 6 -2.705 5.036 -4.308 1.00 0.00 C ATOM 80 C LEU A 6 -1.738 3.855 -4.286 1.00 0.00 C ATOM 81 O LEU A 6 -1.978 2.853 -3.614 1.00 0.00 O ATOM 82 CB LEU A 6 -3.397 5.145 -5.667 1.00 0.00 C ATOM 83 CG LEU A 6 -3.865 3.822 -6.286 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.383 3.779 -6.385 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.235 3.623 -7.657 1.00 0.00 C ATOM 0 H LEU A 6 -2.055 6.952 -4.807 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.455 4.872 -3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.261 5.801 -5.562 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.713 5.629 -6.364 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.543 3.009 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.692 2.832 -6.827 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.815 3.873 -5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.730 4.601 -7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.578 2.679 -8.082 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.526 4.443 -8.313 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.150 3.604 -7.559 1.00 0.00 H new ATOM 97 N GLY A 7 -0.638 3.995 -5.019 1.00 0.00 N ATOM 98 CA GLY A 7 0.362 2.945 -5.067 1.00 0.00 C ATOM 99 C GLY A 7 1.107 2.810 -3.754 1.00 0.00 C ATOM 100 O GLY A 7 1.656 1.754 -3.449 1.00 0.00 O ATOM 0 H GLY A 7 -0.421 4.818 -5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.119 1.997 -5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.072 3.157 -5.867 1.00 0.00 H new ATOM 104 N LEU A 8 1.109 3.884 -2.972 1.00 0.00 N ATOM 105 CA LEU A 8 1.763 3.908 -1.677 1.00 0.00 C ATOM 106 C LEU A 8 0.910 3.158 -0.664 1.00 0.00 C ATOM 107 O LEU A 8 1.406 2.432 0.196 1.00 0.00 O ATOM 108 CB LEU A 8 1.935 5.372 -1.259 1.00 0.00 C ATOM 109 CG LEU A 8 1.454 5.725 0.142 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.392 5.155 1.197 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.323 7.235 0.300 1.00 0.00 C ATOM 0 H LEU A 8 0.655 4.762 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 8 2.738 3.424 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.991 5.630 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.402 5.999 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 8 0.470 5.278 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.028 5.420 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.430 4.070 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.391 5.566 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.978 7.467 1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.292 7.704 0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.605 7.616 -0.426 1.00 0.00 H new ATOM 123 N VAL A 9 -0.388 3.351 -0.810 1.00 0.00 N ATOM 124 CA VAL A 9 -1.385 2.736 0.038 1.00 0.00 C ATOM 125 C VAL A 9 -1.556 1.288 -0.372 1.00 0.00 C ATOM 126 O VAL A 9 -1.545 0.380 0.459 1.00 0.00 O ATOM 127 CB VAL A 9 -2.707 3.527 -0.077 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.761 2.783 -0.891 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.239 3.880 1.304 1.00 0.00 C ATOM 0 H VAL A 9 -0.783 3.950 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.072 2.757 1.082 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.485 4.448 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.671 3.381 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.385 2.608 -1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.981 1.828 -0.415 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.171 4.437 1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.422 2.965 1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.506 4.491 1.831 1.00 0.00 H new ATOM 139 N GLY A 10 -1.649 1.084 -1.678 1.00 0.00 N ATOM 140 CA GLY A 10 -1.751 -0.251 -2.208 1.00 0.00 C ATOM 141 C GLY A 10 -0.461 -0.994 -1.957 1.00 0.00 C ATOM 142 O GLY A 10 -0.437 -2.224 -1.910 1.00 0.00 O ATOM 0 H GLY A 10 -1.655 1.825 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.583 -0.777 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.959 -0.214 -3.277 1.00 0.00 H new ATOM 146 N SER A 11 0.620 -0.229 -1.761 1.00 0.00 N ATOM 147 CA SER A 11 1.921 -0.823 -1.475 1.00 0.00 C ATOM 148 C SER A 11 1.916 -1.363 -0.055 1.00 0.00 C ATOM 149 O SER A 11 2.322 -2.498 0.196 1.00 0.00 O ATOM 150 CB SER A 11 3.045 0.204 -1.643 1.00 0.00 C ATOM 151 OG SER A 11 4.294 -0.337 -1.244 1.00 0.00 O ATOM 0 H SER A 11 0.616 0.790 -1.796 1.00 0.00 H new ATOM 0 HA SER A 11 2.102 -1.634 -2.181 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.099 0.522 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.823 1.091 -1.050 1.00 0.00 H new ATOM 0 HG SER A 11 4.995 0.337 -1.362 1.00 0.00 H new ATOM 157 N ALA A 12 1.424 -0.542 0.866 1.00 0.00 N ATOM 158 CA ALA A 12 1.329 -0.928 2.262 1.00 0.00 C ATOM 159 C ALA A 12 0.201 -1.933 2.448 1.00 0.00 C ATOM 160 O ALA A 12 0.262 -2.797 3.323 1.00 0.00 O ATOM 161 CB ALA A 12 1.106 0.297 3.137 1.00 0.00 C ATOM 0 H ALA A 12 1.084 0.399 0.666 1.00 0.00 H new ATOM 0 HA ALA A 12 2.266 -1.396 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.037 -0.009 4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.941 0.987 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.180 0.791 2.842 1.00 0.00 H new ATOM 167 N LEU A 13 -0.829 -1.820 1.610 1.00 0.00 N ATOM 168 CA LEU A 13 -1.965 -2.731 1.681 1.00 0.00 C ATOM 169 C LEU A 13 -1.517 -4.146 1.368 1.00 0.00 C ATOM 170 O LEU A 13 -1.758 -5.077 2.137 1.00 0.00 O ATOM 171 CB LEU A 13 -3.031 -2.305 0.685 1.00 0.00 C ATOM 172 CG LEU A 13 -4.420 -2.900 0.925 1.00 0.00 C ATOM 173 CD1 LEU A 13 -5.116 -2.186 2.073 1.00 0.00 C ATOM 174 CD2 LEU A 13 -5.258 -2.823 -0.342 1.00 0.00 C ATOM 0 H LEU A 13 -0.898 -1.111 0.880 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.378 -2.700 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.110 -1.218 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.702 -2.583 -0.316 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.304 -3.949 1.196 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.102 -2.623 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.524 -2.294 2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.222 -1.128 1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.243 -3.251 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.366 -1.781 -0.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.766 -3.382 -1.138 1.00 0.00 H new ATOM 186 N GLY A 14 -0.825 -4.287 0.248 1.00 0.00 N ATOM 187 CA GLY A 14 -0.302 -5.576 -0.145 1.00 0.00 C ATOM 188 C GLY A 14 0.943 -5.900 0.647 1.00 0.00 C ATOM 189 O GLY A 14 1.346 -7.058 0.757 1.00 0.00 O ATOM 0 H GLY A 14 -0.616 -3.526 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.055 -6.347 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.073 -5.574 -1.211 1.00 0.00 H new ATOM 193 N GLY A 15 1.549 -4.852 1.203 1.00 0.00 N ATOM 194 CA GLY A 15 2.756 -5.015 1.995 1.00 0.00 C ATOM 195 C GLY A 15 2.482 -5.672 3.332 1.00 0.00 C ATOM 196 O GLY A 15 3.360 -6.316 3.906 1.00 0.00 O ATOM 0 H GLY A 15 1.223 -3.889 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.475 -5.616 1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.215 -4.040 2.159 1.00 0.00 H new