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+ -109:sc= 0.105 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.169 -6.322 4.110 1.00 0.00 N ATOM 2 CA GLY A 1 -13.726 -5.317 3.185 1.00 0.00 C ATOM 3 C GLY A 1 -12.645 -4.839 2.226 1.00 0.00 C ATOM 4 O GLY A 1 -11.468 -4.918 2.572 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.552 -7.260 3.875 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.133 -6.339 4.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.429 -6.077 5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.557 -5.746 2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.124 -4.473 3.748 1.00 0.00 H new ATOM 10 N LEU A 2 -13.038 -4.352 1.039 1.00 0.00 N ATOM 11 CA LEU A 2 -12.137 -4.087 -0.091 1.00 0.00 C ATOM 12 C LEU A 2 -10.984 -3.129 0.229 1.00 0.00 C ATOM 13 O LEU A 2 -9.929 -3.230 -0.389 1.00 0.00 O ATOM 14 CB LEU A 2 -12.946 -3.602 -1.310 1.00 0.00 C ATOM 15 CG LEU A 2 -13.517 -2.167 -1.189 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.597 -1.114 -1.827 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.891 -2.085 -1.866 1.00 0.00 C ATOM 0 H LEU A 2 -14.012 -4.127 0.835 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.655 -5.036 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.308 -3.650 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.773 -4.293 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.598 -1.953 -0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.043 -0.126 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.626 -1.132 -1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.469 -1.337 -2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.282 -1.072 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.793 -2.342 -2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.576 -2.783 -1.385 1.00 0.00 H new ATOM 29 N PHE A 3 -11.143 -2.254 1.229 1.00 0.00 N ATOM 30 CA PHE A 3 -10.112 -1.333 1.694 1.00 0.00 C ATOM 31 C PHE A 3 -8.839 -2.096 2.031 1.00 0.00 C ATOM 32 O PHE A 3 -7.752 -1.779 1.559 1.00 0.00 O ATOM 33 CB PHE A 3 -10.644 -0.671 2.966 1.00 0.00 C ATOM 34 CG PHE A 3 -9.865 0.555 3.401 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.079 1.793 2.765 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.899 0.453 4.422 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.331 2.921 3.147 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.154 1.582 4.805 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.366 2.815 4.164 1.00 0.00 C ATOM 0 H PHE A 3 -12.017 -2.169 1.748 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.883 -0.598 0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.685 -0.389 2.807 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.632 -1.402 3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.819 1.876 1.983 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.731 -0.495 4.911 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.498 3.870 2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.419 1.502 5.592 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.788 3.680 4.453 1.00 0.00 H new ATOM 49 N GLY A 4 -9.035 -3.158 2.807 1.00 0.00 N ATOM 50 CA GLY A 4 -8.000 -4.078 3.255 1.00 0.00 C ATOM 51 C GLY A 4 -7.348 -4.889 2.129 1.00 0.00 C ATOM 52 O GLY A 4 -6.349 -5.551 2.393 1.00 0.00 O ATOM 0 H GLY A 4 -9.960 -3.410 3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.227 -3.512 3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.432 -4.767 3.981 1.00 0.00 H new ATOM 56 N ALA A 5 -7.882 -4.853 0.899 1.00 0.00 N ATOM 57 CA ALA A 5 -7.236 -5.438 -0.275 1.00 0.00 C ATOM 58 C ALA A 5 -6.380 -4.414 -1.034 1.00 0.00 C ATOM 59 O ALA A 5 -5.531 -4.817 -1.826 1.00 0.00 O ATOM 60 CB ALA A 5 -8.298 -6.039 -1.202 1.00 0.00 C ATOM 0 H ALA A 5 -8.780 -4.414 0.695 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.564 -6.224 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.814 -6.474 -2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.850 -6.814 -0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.987 -5.257 -1.521 1.00 0.00 H new ATOM 66 N ILE A 6 -6.590 -3.110 -0.805 1.00 0.00 N ATOM 67 CA ILE A 6 -5.787 -2.021 -1.342 1.00 0.00 C ATOM 68 C ILE A 6 -5.095 -1.263 -0.212 1.00 0.00 C ATOM 69 O ILE A 6 -4.124 -1.780 0.330 1.00 0.00 O ATOM 70 CB ILE A 6 -6.559 -1.142 -2.347 1.00 0.00 C ATOM 71 CG1 ILE A 6 -8.023 -0.988 -1.938 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.440 -1.788 -3.722 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.750 0.178 -2.616 1.00 0.00 C ATOM 0 H ILE A 6 -7.355 -2.780 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.989 -2.445 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.133 -0.139 -2.366 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.551 -1.913 -2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.074 -0.853 -0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.978 -1.186 -4.455 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.389 -1.850 -4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.868 -2.790 -3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.783 0.214 -2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.250 1.114 -2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.735 0.037 -3.697 1.00 0.00 H new ATOM 85 N ALA A 7 -5.580 -0.057 0.108 1.00 0.00 N ATOM 86 CA ALA A 7 -5.068 0.965 1.013 1.00 0.00 C ATOM 87 C ALA A 7 -3.538 1.011 1.134 1.00 0.00 C ATOM 88 O ALA A 7 -2.915 1.821 0.448 1.00 0.00 O ATOM 89 CB ALA A 7 -5.796 0.847 2.357 1.00 0.00 C ATOM 0 H ALA A 7 -6.451 0.259 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.290 1.939 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.421 1.607 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.866 0.992 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.620 -0.142 2.781 1.00 0.00 H new ATOM 95 N GLY A 8 -2.922 0.119 1.919 1.00 0.00 N ATOM 96 CA GLY A 8 -1.476 -0.087 1.967 1.00 0.00 C ATOM 97 C GLY A 8 -0.841 -0.291 0.584 1.00 0.00 C ATOM 98 O GLY A 8 0.307 0.096 0.388 1.00 0.00 O ATOM 0 H GLY A 8 -3.433 -0.494 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.010 0.773 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.261 -0.956 2.589 1.00 0.00 H new ATOM 102 N PHE A 9 -1.584 -0.816 -0.400 1.00 0.00 N ATOM 103 CA PHE A 9 -1.153 -0.913 -1.794 1.00 0.00 C ATOM 104 C PHE A 9 -0.812 0.449 -2.414 1.00 0.00 C ATOM 105 O PHE A 9 -0.079 0.518 -3.397 1.00 0.00 O ATOM 106 CB PHE A 9 -2.286 -1.563 -2.595 1.00 0.00 C ATOM 107 CG PHE A 9 -1.889 -2.012 -3.985 1.00 0.00 C ATOM 108 CD1 PHE A 9 -1.189 -3.221 -4.159 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.203 -1.217 -5.104 1.00 0.00 C ATOM 110 CE1 PHE A 9 -0.811 -3.637 -5.447 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.823 -1.633 -6.392 1.00 0.00 C ATOM 112 CZ PHE A 9 -1.131 -2.845 -6.564 1.00 0.00 C ATOM 0 H PHE A 9 -2.519 -1.191 -0.242 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.240 -1.508 -1.824 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.659 -2.424 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.110 -0.855 -2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.942 -3.830 -3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.736 -0.287 -4.973 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.275 -4.565 -5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.063 -1.022 -7.249 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.845 -3.168 -7.554 1.00 0.00 H new ATOM 122 N ILE A 10 -1.355 1.527 -1.848 1.00 0.00 N ATOM 123 CA ILE A 10 -1.200 2.896 -2.298 1.00 0.00 C ATOM 124 C ILE A 10 -0.354 3.633 -1.261 1.00 0.00 C ATOM 125 O ILE A 10 0.709 4.153 -1.597 1.00 0.00 O ATOM 126 CB ILE A 10 -2.604 3.510 -2.516 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.389 2.759 -3.620 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.489 4.984 -2.917 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.482 1.868 -3.030 1.00 0.00 C ATOM 0 H ILE A 10 -1.945 1.457 -1.019 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.681 2.970 -3.254 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.142 3.419 -1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.837 3.481 -4.303 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.700 2.150 -4.206 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.486 5.399 -3.066 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.980 5.537 -2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.920 5.066 -3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.010 1.358 -3.836 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.031 1.129 -2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.185 2.480 -2.466 1.00 0.00 H new