USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 1 GLY N :NH3+ -114:sc= 0.142 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.740 -6.574 5.395 1.00 0.00 N ATOM 2 CA GLY A 1 -11.451 -6.302 4.131 1.00 0.00 C ATOM 3 C GLY A 1 -10.466 -5.881 3.048 1.00 0.00 C ATOM 4 O GLY A 1 -9.316 -5.589 3.369 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.818 -7.585 5.627 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.737 -6.319 5.291 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.163 -6.010 6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.993 -7.192 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.191 -5.516 4.284 1.00 0.00 H new ATOM 10 N LEU A 2 -10.917 -5.837 1.785 1.00 0.00 N ATOM 11 CA LEU A 2 -10.075 -5.661 0.591 1.00 0.00 C ATOM 12 C LEU A 2 -9.177 -4.417 0.616 1.00 0.00 C ATOM 13 O LEU A 2 -8.135 -4.409 -0.030 1.00 0.00 O ATOM 14 CB LEU A 2 -10.954 -5.681 -0.675 1.00 0.00 C ATOM 15 CG LEU A 2 -11.825 -4.415 -0.875 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.163 -3.390 -1.810 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.189 -4.795 -1.463 1.00 0.00 C ATOM 0 H LEU A 2 -11.908 -5.926 1.559 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.383 -6.503 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.311 -5.805 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.607 -6.553 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.943 -3.961 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.813 -2.522 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.207 -3.078 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.998 -3.843 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.790 -3.896 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.046 -5.284 -2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.702 -5.475 -0.783 1.00 0.00 H new ATOM 29 N PHE A 3 -9.534 -3.398 1.403 1.00 0.00 N ATOM 30 CA PHE A 3 -8.745 -2.192 1.616 1.00 0.00 C ATOM 31 C PHE A 3 -7.334 -2.547 2.065 1.00 0.00 C ATOM 32 O PHE A 3 -6.346 -2.029 1.560 1.00 0.00 O ATOM 33 CB PHE A 3 -9.427 -1.409 2.735 1.00 0.00 C ATOM 34 CG PHE A 3 -9.009 0.048 2.821 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.190 0.904 1.715 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.392 0.540 3.988 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.729 2.231 1.767 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.943 1.872 4.041 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.101 2.713 2.927 1.00 0.00 C ATOM 0 H PHE A 3 -10.411 -3.395 1.925 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.680 -1.618 0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.506 -1.458 2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.210 -1.894 3.687 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.684 0.539 0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.264 -0.107 4.843 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.858 2.881 0.914 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.476 2.249 4.939 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.740 3.730 2.963 1.00 0.00 H new ATOM 49 N GLY A 4 -7.283 -3.499 2.990 1.00 0.00 N ATOM 50 CA GLY A 4 -6.063 -4.070 3.548 1.00 0.00 C ATOM 51 C GLY A 4 -5.164 -4.772 2.522 1.00 0.00 C ATOM 52 O GLY A 4 -4.024 -5.078 2.857 1.00 0.00 O ATOM 0 H GLY A 4 -8.127 -3.911 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.492 -3.276 4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.333 -4.785 4.325 1.00 0.00 H new ATOM 56 N ALA A 5 -5.642 -5.027 1.295 1.00 0.00 N ATOM 57 CA ALA A 5 -4.818 -5.535 0.196 1.00 0.00 C ATOM 58 C ALA A 5 -4.268 -4.413 -0.698 1.00 0.00 C ATOM 59 O ALA A 5 -3.355 -4.662 -1.483 1.00 0.00 O ATOM 60 CB ALA A 5 -5.638 -6.515 -0.648 1.00 0.00 C ATOM 0 H ALA A 5 -6.619 -4.884 1.039 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.961 -6.041 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.024 -6.893 -1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.964 -7.347 -0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.510 -6.003 -1.055 1.00 0.00 H new ATOM 66 N ILE A 6 -4.819 -3.198 -0.597 1.00 0.00 N ATOM 67 CA ILE A 6 -4.393 -2.003 -1.313 1.00 0.00 C ATOM 68 C ILE A 6 -3.884 -0.947 -0.342 1.00 0.00 C ATOM 69 O ILE A 6 -2.711 -0.996 0.011 1.00 0.00 O ATOM 70 CB ILE A 6 -5.438 -1.501 -2.329 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.861 -1.710 -1.820 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.229 -2.237 -3.646 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.937 -0.914 -2.565 1.00 0.00 C ATOM 0 H ILE A 6 -5.613 -3.019 0.018 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.543 -2.269 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.305 -0.429 -2.474 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.103 -2.771 -1.887 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.897 -1.441 -0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.962 -1.892 -4.376 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.224 -2.038 -4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.351 -3.308 -3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.914 -1.129 -2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.727 0.152 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.937 -1.198 -3.617 1.00 0.00 H new ATOM 85 N ALA A 7 -4.751 -0.005 0.043 1.00 0.00 N ATOM 86 CA ALA A 7 -4.537 1.231 0.779 1.00 0.00 C ATOM 87 C ALA A 7 -3.137 1.828 0.618 1.00 0.00 C ATOM 88 O ALA A 7 -2.965 2.696 -0.231 1.00 0.00 O ATOM 89 CB ALA A 7 -4.945 1.027 2.244 1.00 0.00 C ATOM 0 H ALA A 7 -5.739 -0.111 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.181 1.992 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.786 1.952 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.998 0.751 2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.341 0.233 2.683 1.00 0.00 H new ATOM 95 N GLY A 8 -2.132 1.346 1.359 1.00 0.00 N ATOM 96 CA GLY A 8 -0.719 1.675 1.175 1.00 0.00 C ATOM 97 C GLY A 8 -0.252 1.622 -0.285 1.00 0.00 C ATOM 98 O GLY A 8 0.582 2.430 -0.686 1.00 0.00 O ATOM 0 H GLY A 8 -2.289 0.695 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.535 2.675 1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.116 0.984 1.764 1.00 0.00 H new ATOM 102 N PHE A 9 -0.836 0.759 -1.129 1.00 0.00 N ATOM 103 CA PHE A 9 -0.558 0.712 -2.567 1.00 0.00 C ATOM 104 C PHE A 9 -0.930 2.000 -3.320 1.00 0.00 C ATOM 105 O PHE A 9 -0.580 2.164 -4.485 1.00 0.00 O ATOM 106 CB PHE A 9 -1.325 -0.473 -3.169 1.00 0.00 C ATOM 107 CG PHE A 9 -0.709 -1.038 -4.433 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.419 -1.876 -4.345 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.254 -0.730 -5.693 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.998 -2.405 -5.511 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.675 -1.261 -6.860 1.00 0.00 C ATOM 112 CZ PHE A 9 0.450 -2.100 -6.769 1.00 0.00 C ATOM 0 H PHE A 9 -1.522 0.067 -0.826 1.00 0.00 H new ATOM 0 HA PHE A 9 0.520 0.599 -2.682 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.388 -1.266 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.346 -0.158 -3.386 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.840 -2.113 -3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.118 -0.085 -5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.864 -3.046 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.095 -1.024 -7.826 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.893 -2.510 -7.665 1.00 0.00 H new ATOM 122 N ILE A 10 -1.647 2.913 -2.665 1.00 0.00 N ATOM 123 CA ILE A 10 -2.129 4.181 -3.185 1.00 0.00 C ATOM 124 C ILE A 10 -1.654 5.298 -2.251 1.00 0.00 C ATOM 125 O ILE A 10 -1.083 6.287 -2.702 1.00 0.00 O ATOM 126 CB ILE A 10 -3.670 4.087 -3.311 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.092 3.056 -4.389 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.282 5.442 -3.675 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.650 1.782 -3.755 1.00 0.00 C ATOM 0 H ILE A 10 -1.922 2.772 -1.693 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.735 4.409 -4.175 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.039 3.766 -2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.844 3.498 -5.043 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.233 2.808 -5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.364 5.342 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.042 6.170 -2.900 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.876 5.780 -4.629 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.936 1.081 -4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.888 1.327 -3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.524 2.028 -3.152 1.00 0.00 H new