USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.969 (180deg=-0.969) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 74:sc= -1.06 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0328 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.658 0.603 0.030 1.00 14.34 N ATOM 2 CA GLY A 1 2.217 0.345 -1.295 1.00 20.43 C ATOM 3 C GLY A 1 2.991 -0.952 -1.501 1.00 10.32 C ATOM 4 O GLY A 1 3.200 -1.284 -2.657 1.00 24.15 O ATOM 0 H2 GLY A 1 1.160 1.516 0.025 1.00 14.34 H new ATOM 0 HA2 GLY A 1 1.397 0.363 -2.013 1.00 20.43 H new ATOM 0 HA3 GLY A 1 2.879 1.173 -1.546 1.00 20.43 H new ATOM 8 N GLY A 2 3.455 -1.723 -0.470 1.00 62.41 N ATOM 9 CA GLY A 2 4.292 -2.912 -0.646 1.00 61.21 C ATOM 10 C GLY A 2 3.961 -3.973 0.399 1.00 5.01 C ATOM 11 O GLY A 2 3.115 -3.715 1.236 1.00 64.02 O ATOM 0 H GLY A 2 3.246 -1.519 0.507 1.00 62.41 H new ATOM 0 HA2 GLY A 2 4.143 -3.321 -1.645 1.00 61.21 H new ATOM 0 HA3 GLY A 2 5.344 -2.636 -0.568 1.00 61.21 H new ATOM 15 N PRO A 3 4.589 -5.176 0.420 1.00 52.24 N ATOM 16 CA PRO A 3 4.256 -6.189 1.415 1.00 34.41 C ATOM 17 C PRO A 3 4.863 -6.003 2.799 1.00 64.31 C ATOM 18 O PRO A 3 5.328 -6.962 3.397 1.00 60.42 O ATOM 19 CB PRO A 3 4.857 -7.423 0.692 1.00 11.32 C ATOM 20 CG PRO A 3 6.078 -6.847 -0.068 1.00 70.04 C ATOM 21 CD PRO A 3 5.521 -5.529 -0.636 1.00 43.10 C ATOM 0 HA PRO A 3 3.195 -6.211 1.665 1.00 34.41 H new ATOM 0 HB2 PRO A 3 5.155 -8.196 1.400 1.00 11.32 H new ATOM 0 HB3 PRO A 3 4.138 -7.876 0.009 1.00 11.32 H new ATOM 0 HG2 PRO A 3 6.926 -6.677 0.595 1.00 70.04 H new ATOM 0 HG3 PRO A 3 6.419 -7.518 -0.857 1.00 70.04 H new ATOM 0 HD2 PRO A 3 6.296 -4.775 -0.778 1.00 43.10 H new ATOM 0 HD3 PRO A 3 5.029 -5.665 -1.599 1.00 43.10 H new ATOM 29 N LEU A 4 4.837 -4.773 3.353 1.00 23.31 N ATOM 30 CA LEU A 4 5.467 -4.468 4.648 1.00 51.23 C ATOM 31 C LEU A 4 4.635 -3.352 5.280 1.00 72.15 C ATOM 32 O LEU A 4 3.470 -3.246 4.926 1.00 63.24 O ATOM 33 CB LEU A 4 6.964 -4.103 4.353 1.00 54.34 C ATOM 34 CG LEU A 4 7.969 -5.255 4.075 1.00 43.35 C ATOM 35 CD1 LEU A 4 9.338 -4.636 3.630 1.00 72.42 C ATOM 36 CD2 LEU A 4 8.101 -6.139 5.354 1.00 1.31 C ATOM 0 H LEU A 4 4.382 -3.971 2.917 1.00 23.31 H new ATOM 0 HA LEU A 4 5.487 -5.292 5.362 1.00 51.23 H new ATOM 0 HB2 LEU A 4 6.978 -3.436 3.491 1.00 54.34 H new ATOM 0 HB3 LEU A 4 7.340 -3.534 5.203 1.00 54.34 H new ATOM 0 HG LEU A 4 7.617 -5.898 3.268 1.00 43.35 H new ATOM 0 HD11 LEU A 4 10.052 -5.436 3.432 1.00 72.42 H new ATOM 0 HD12 LEU A 4 9.194 -4.046 2.725 1.00 72.42 H new ATOM 0 HD13 LEU A 4 9.722 -3.995 4.423 1.00 72.42 H new ATOM 0 HD21 LEU A 4 8.805 -6.949 5.165 1.00 1.31 H new ATOM 0 HD22 LEU A 4 8.463 -5.529 6.182 1.00 1.31 H new ATOM 0 HD23 LEU A 4 7.127 -6.557 5.610 1.00 1.31 H new ATOM 48 N ALA A 5 5.196 -2.539 6.204 1.00 71.22 N ATOM 49 CA ALA A 5 4.496 -1.485 6.928 1.00 23.31 C ATOM 50 C ALA A 5 5.174 -0.135 6.723 1.00 40.14 C ATOM 51 O ALA A 5 6.070 0.242 7.476 1.00 23.13 O ATOM 52 CB ALA A 5 4.424 -1.822 8.410 1.00 2.22 C ATOM 0 H ALA A 5 6.179 -2.611 6.465 1.00 71.22 H new ATOM 0 HA ALA A 5 3.483 -1.417 6.532 1.00 23.31 H new ATOM 0 HB1 ALA A 5 3.899 -1.027 8.939 1.00 2.22 H new ATOM 0 HB2 ALA A 5 3.888 -2.762 8.544 1.00 2.22 H new ATOM 0 HB3 ALA A 5 5.433 -1.919 8.810 1.00 2.22 H new ATOM 58 N GLY A 6 4.646 0.734 5.840 1.00 51.02 N ATOM 59 CA GLY A 6 5.160 2.076 5.542 1.00 12.44 C ATOM 60 C GLY A 6 4.136 3.127 5.123 1.00 41.23 C ATOM 61 O GLY A 6 4.352 4.300 5.393 1.00 13.30 O ATOM 0 H GLY A 6 3.815 0.506 5.294 1.00 51.02 H new ATOM 0 HA2 GLY A 6 5.682 2.444 6.425 1.00 12.44 H new ATOM 0 HA3 GLY A 6 5.901 1.987 4.747 1.00 12.44 H new ATOM 65 N GLU A 7 3.038 2.735 4.429 1.00 64.51 N ATOM 66 CA GLU A 7 1.979 3.633 3.993 1.00 22.53 C ATOM 67 C GLU A 7 0.729 3.112 4.670 1.00 64.45 C ATOM 68 O GLU A 7 0.777 2.135 5.403 1.00 63.44 O ATOM 69 CB GLU A 7 1.791 3.616 2.433 1.00 55.24 C ATOM 70 CG GLU A 7 1.972 2.206 1.796 1.00 22.43 C ATOM 71 CD GLU A 7 1.372 1.848 0.448 1.00 2.13 C ATOM 72 OE1 GLU A 7 0.759 2.664 -0.216 1.00 4.43 O ATOM 0 H GLU A 7 2.876 1.765 4.160 1.00 64.51 H new ATOM 0 HA GLU A 7 2.210 4.666 4.254 1.00 22.53 H new ATOM 0 HB2 GLU A 7 0.796 3.989 2.192 1.00 55.24 H new ATOM 0 HB3 GLU A 7 2.507 4.303 1.982 1.00 55.24 H new ATOM 0 HG2 GLU A 7 3.045 2.032 1.718 1.00 22.43 H new ATOM 0 HG3 GLU A 7 1.583 1.484 2.515 1.00 22.43 H new ATOM 79 N GLU A 8 -0.403 3.804 4.427 1.00 64.05 N ATOM 80 CA GLU A 8 -1.677 3.382 5.003 1.00 60.43 C ATOM 81 C GLU A 8 -2.107 2.024 4.478 1.00 62.42 C ATOM 82 O GLU A 8 -2.780 1.324 5.217 1.00 31.32 O ATOM 83 CB GLU A 8 -2.721 4.486 4.674 1.00 63.34 C ATOM 84 CG GLU A 8 -3.827 4.609 5.744 1.00 65.42 C ATOM 85 CD GLU A 8 -4.781 5.702 5.330 1.00 4.32 C ATOM 86 OE1 GLU A 8 -4.318 6.864 5.153 1.00 34.41 O ATOM 87 OE2 GLU A 8 -5.998 5.415 5.175 1.00 64.24 O ATOM 0 H GLU A 8 -0.453 4.641 3.846 1.00 64.05 H new ATOM 0 HA GLU A 8 -1.584 3.263 6.082 1.00 60.43 H new ATOM 0 HB2 GLU A 8 -2.210 5.444 4.576 1.00 63.34 H new ATOM 0 HB3 GLU A 8 -3.179 4.269 3.709 1.00 63.34 H new ATOM 0 HG2 GLU A 8 -4.358 3.663 5.849 1.00 65.42 H new ATOM 0 HG3 GLU A 8 -3.389 4.838 6.716 1.00 65.42 H new ATOM 94 N MET A 9 -1.737 1.640 3.230 1.00 72.34 N ATOM 95 CA MET A 9 -2.192 0.373 2.647 1.00 73.23 C ATOM 96 C MET A 9 -1.037 -0.601 2.523 1.00 72.22 C ATOM 97 O MET A 9 -0.746 -1.047 1.423 1.00 71.11 O ATOM 98 CB MET A 9 -2.829 0.650 1.253 1.00 44.11 C ATOM 99 CG MET A 9 -4.089 1.553 1.335 1.00 44.13 C ATOM 100 SD MET A 9 -5.543 0.593 1.874 1.00 10.24 S ATOM 101 CE MET A 9 -6.099 -0.115 0.287 1.00 12.23 C ATOM 0 H MET A 9 -1.131 2.190 2.621 1.00 72.34 H new ATOM 0 HA MET A 9 -2.940 -0.077 3.300 1.00 73.23 H new ATOM 0 HB2 MET A 9 -2.089 1.125 0.609 1.00 44.11 H new ATOM 0 HB3 MET A 9 -3.097 -0.298 0.786 1.00 44.11 H new ATOM 0 HG2 MET A 9 -3.910 2.372 2.032 1.00 44.13 H new ATOM 0 HG3 MET A 9 -4.285 2.001 0.361 1.00 44.13 H new ATOM 0 HE1 MET A 9 -6.984 -0.730 0.453 1.00 12.23 H new ATOM 0 HE2 MET A 9 -6.342 0.691 -0.406 1.00 12.23 H new ATOM 0 HE3 MET A 9 -5.304 -0.730 -0.136 1.00 12.23 H new ATOM 111 N GLY A 10 -0.367 -0.965 3.642 1.00 64.44 N ATOM 112 CA GLY A 10 0.681 -1.990 3.577 1.00 23.11 C ATOM 113 C GLY A 10 1.858 -1.494 2.752 1.00 25.23 C ATOM 114 O GLY A 10 1.773 -1.558 1.542 1.00 34.24 O ATOM 0 H GLY A 10 -0.532 -0.574 4.569 1.00 64.44 H new ATOM 0 HA2 GLY A 10 1.015 -2.242 4.584 1.00 23.11 H new ATOM 0 HA3 GLY A 10 0.279 -2.903 3.137 1.00 23.11 H new ATOM 118 N GLY A 11 2.948 -0.993 3.370 1.00 45.44 N ATOM 119 CA GLY A 11 4.062 -0.325 2.673 1.00 63.30 C ATOM 120 C GLY A 11 5.185 -1.248 2.342 1.00 13.13 C ATOM 121 O GLY A 11 5.019 -2.410 2.655 1.00 14.24 O ATOM 0 H GLY A 11 3.079 -1.043 4.380 1.00 45.44 H new ATOM 0 HA2 GLY A 11 3.688 0.127 1.754 1.00 63.30 H new ATOM 0 HA3 GLY A 11 4.438 0.486 3.297 1.00 63.30 H new ATOM 125 N ILE A 12 6.312 -0.783 1.742 1.00 41.03 N ATOM 126 CA ILE A 12 7.457 -1.673 1.502 1.00 44.24 C ATOM 127 C ILE A 12 8.508 -1.525 2.589 1.00 65.24 C ATOM 128 O ILE A 12 9.664 -1.807 2.322 1.00 11.24 O ATOM 129 CB ILE A 12 8.098 -1.489 0.095 1.00 12.25 C ATOM 130 CG1 ILE A 12 8.851 -2.781 -0.360 1.00 54.24 C ATOM 131 CG2 ILE A 12 8.997 -0.218 0.032 1.00 55.44 C ATOM 132 CD1 ILE A 12 9.222 -2.761 -1.860 1.00 65.31 C ATOM 0 H ILE A 12 6.443 0.178 1.426 1.00 41.03 H new ATOM 0 HA ILE A 12 7.056 -2.686 1.533 1.00 44.24 H new ATOM 0 HB ILE A 12 7.290 -1.328 -0.619 1.00 12.25 H new ATOM 0 HG12 ILE A 12 9.759 -2.895 0.233 1.00 54.24 H new ATOM 0 HG13 ILE A 12 8.226 -3.651 -0.156 1.00 54.24 H new ATOM 0 HG21 ILE A 12 9.426 -0.125 -0.966 1.00 55.44 H new ATOM 0 HG22 ILE A 12 8.396 0.664 0.252 1.00 55.44 H new ATOM 0 HG23 ILE A 12 9.799 -0.303 0.765 1.00 55.44 H new ATOM 0 HD11 ILE A 12 9.743 -3.683 -2.118 1.00 65.31 H new ATOM 0 HD12 ILE A 12 8.315 -2.677 -2.458 1.00 65.31 H new ATOM 0 HD13 ILE A 12 9.871 -1.909 -2.063 1.00 65.31 H new ATOM 144 N THR A 13 8.143 -1.080 3.818 1.00 25.11 N ATOM 145 CA THR A 13 9.124 -0.848 4.871 1.00 13.43 C ATOM 146 C THR A 13 8.781 -1.643 6.126 1.00 4.52 C ATOM 147 O THR A 13 7.673 -1.543 6.654 1.00 23.23 O ATOM 148 CB THR A 13 9.216 0.647 5.233 1.00 33.21 C ATOM 149 OG1 THR A 13 7.905 1.221 5.280 1.00 11.04 O ATOM 150 CG2 THR A 13 10.067 1.397 4.221 1.00 45.35 C ATOM 0 H THR A 13 7.180 -0.880 4.088 1.00 25.11 H new ATOM 0 HA THR A 13 10.088 -1.181 4.485 1.00 13.43 H new ATOM 0 HB THR A 13 9.685 0.733 6.213 1.00 33.21 H new ATOM 0 HG1 THR A 13 7.443 0.915 6.088 1.00 11.04 H new ATOM 0 HG21 THR A 13 10.117 2.450 4.497 1.00 45.35 H new ATOM 0 HG22 THR A 13 11.073 0.977 4.209 1.00 45.35 H new ATOM 0 HG23 THR A 13 9.622 1.303 3.230 1.00 45.35 H new ATOM 158 N THR A 14 9.740 -2.432 6.601 1.00 70.00 N ATOM 159 CA THR A 14 9.540 -3.245 7.794 1.00 12.41 C ATOM 160 C THR A 14 9.723 -2.416 9.061 1.00 64.44 C ATOM 161 O THR A 14 10.843 -2.050 9.418 1.00 23.24 O ATOM 162 CB THR A 14 10.512 -4.439 7.830 1.00 51.00 C ATOM 163 OG1 THR A 14 11.059 -4.665 6.526 1.00 11.21 O ATOM 164 CG2 THR A 14 9.806 -5.697 8.314 1.00 2.32 C ATOM 0 H THR A 14 10.663 -2.525 6.177 1.00 70.00 H new ATOM 0 HA THR A 14 8.517 -3.620 7.753 1.00 12.41 H new ATOM 0 HB THR A 14 11.317 -4.203 8.525 1.00 51.00 H new ATOM 0 HG1 THR A 14 11.677 -5.425 6.558 1.00 11.21 H new ATOM 0 HG21 THR A 14 10.512 -6.527 8.331 1.00 2.32 H new ATOM 0 HG22 THR A 14 9.416 -5.532 9.318 1.00 2.32 H new ATOM 0 HG23 THR A 14 8.983 -5.935 7.640 1.00 2.32 H new TER 172 THR A 14