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+ 128:sc= 0.0977 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.857 -7.680 4.440 1.00 0.00 N ATOM 2 CA GLY A 1 -10.747 -6.839 3.618 1.00 0.00 C ATOM 3 C GLY A 1 -9.937 -6.083 2.574 1.00 0.00 C ATOM 4 O GLY A 1 -8.748 -5.859 2.793 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.029 -7.486 5.447 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.047 -8.683 4.243 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.866 -7.464 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.497 -7.460 3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.283 -6.134 4.254 1.00 0.00 H new ATOM 10 N LEU A 2 -10.573 -5.695 1.458 1.00 0.00 N ATOM 11 CA LEU A 2 -9.913 -5.168 0.254 1.00 0.00 C ATOM 12 C LEU A 2 -9.008 -3.956 0.502 1.00 0.00 C ATOM 13 O LEU A 2 -8.044 -3.766 -0.232 1.00 0.00 O ATOM 14 CB LEU A 2 -10.961 -4.867 -0.836 1.00 0.00 C ATOM 15 CG LEU A 2 -11.875 -3.649 -0.547 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.355 -2.359 -1.199 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.297 -3.909 -1.061 1.00 0.00 C ATOM 0 H LEU A 2 -11.588 -5.740 1.366 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.239 -5.954 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.443 -4.698 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.588 -5.749 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.877 -3.517 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.031 -1.536 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.361 -2.132 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.304 -2.492 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.924 -3.043 -0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.269 -4.083 -2.137 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.709 -4.786 -0.563 1.00 0.00 H new ATOM 29 N PHE A 3 -9.263 -3.177 1.558 1.00 0.00 N ATOM 30 CA PHE A 3 -8.458 -2.028 1.956 1.00 0.00 C ATOM 31 C PHE A 3 -6.998 -2.433 2.108 1.00 0.00 C ATOM 32 O PHE A 3 -6.093 -1.819 1.551 1.00 0.00 O ATOM 33 CB PHE A 3 -8.985 -1.563 3.314 1.00 0.00 C ATOM 34 CG PHE A 3 -8.518 -0.181 3.725 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.145 0.961 3.190 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.446 -0.031 4.626 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.701 2.245 3.554 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.005 1.253 4.992 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.630 2.391 4.454 1.00 0.00 C ATOM 0 H PHE A 3 -10.060 -3.337 2.175 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.523 -1.241 1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.075 -1.573 3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.676 -2.279 4.075 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.968 0.851 2.499 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.961 -0.904 5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.183 3.119 3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.186 1.365 5.687 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.288 3.377 4.731 1.00 0.00 H new ATOM 49 N GLY A 4 -6.819 -3.537 2.830 1.00 0.00 N ATOM 50 CA GLY A 4 -5.537 -4.167 3.111 1.00 0.00 C ATOM 51 C GLY A 4 -4.834 -4.741 1.876 1.00 0.00 C ATOM 52 O GLY A 4 -3.673 -5.122 1.992 1.00 0.00 O ATOM 0 H GLY A 4 -7.601 -4.037 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.881 -3.435 3.581 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.690 -4.969 3.834 1.00 0.00 H new ATOM 56 N ALA A 5 -5.497 -4.808 0.712 1.00 0.00 N ATOM 57 CA ALA A 5 -4.854 -5.156 -0.553 1.00 0.00 C ATOM 58 C ALA A 5 -4.370 -3.913 -1.315 1.00 0.00 C ATOM 59 O ALA A 5 -3.537 -4.049 -2.209 1.00 0.00 O ATOM 60 CB ALA A 5 -5.822 -5.972 -1.418 1.00 0.00 C ATOM 0 H ALA A 5 -6.496 -4.621 0.627 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.973 -5.756 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.339 -6.230 -2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.100 -6.885 -0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.717 -5.382 -1.618 1.00 0.00 H new ATOM 66 N ILE A 6 -4.885 -2.720 -0.983 1.00 0.00 N ATOM 67 CA ILE A 6 -4.473 -1.441 -1.547 1.00 0.00 C ATOM 68 C ILE A 6 -3.862 -0.546 -0.469 1.00 0.00 C ATOM 69 O ILE A 6 -2.719 -0.785 -0.095 1.00 0.00 O ATOM 70 CB ILE A 6 -5.567 -0.784 -2.412 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.957 -1.039 -1.834 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.455 -1.355 -3.823 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.048 -0.106 -2.370 1.00 0.00 C ATOM 0 H ILE A 6 -5.626 -2.624 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.673 -1.622 -2.264 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.425 0.297 -2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.241 -2.070 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.910 -0.938 -0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.219 -0.907 -4.459 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.468 -1.131 -4.229 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.598 -2.435 -3.791 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.002 -0.358 -1.906 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.791 0.927 -2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.128 -0.223 -3.451 1.00 0.00 H new ATOM 85 N ALA A 7 -4.603 0.475 -0.018 1.00 0.00 N ATOM 86 CA ALA A 7 -4.252 1.609 0.836 1.00 0.00 C ATOM 87 C ALA A 7 -2.783 2.050 0.767 1.00 0.00 C ATOM 88 O ALA A 7 -2.488 3.037 0.095 1.00 0.00 O ATOM 89 CB ALA A 7 -4.728 1.340 2.269 1.00 0.00 C ATOM 0 H ALA A 7 -5.588 0.528 -0.279 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.782 2.474 0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.466 2.186 2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.809 1.204 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.248 0.438 2.649 1.00 0.00 H new ATOM 95 N GLY A 8 -1.863 1.326 1.412 1.00 0.00 N ATOM 96 CA GLY A 8 -0.424 1.531 1.289 1.00 0.00 C ATOM 97 C GLY A 8 0.062 1.536 -0.163 1.00 0.00 C ATOM 98 O GLY A 8 1.039 2.214 -0.480 1.00 0.00 O ATOM 0 H GLY A 8 -2.107 0.566 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.157 2.478 1.758 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.097 0.746 1.837 1.00 0.00 H new ATOM 102 N PHE A 9 -0.638 0.847 -1.077 1.00 0.00 N ATOM 103 CA PHE A 9 -0.395 0.913 -2.516 1.00 0.00 C ATOM 104 C PHE A 9 -0.490 2.340 -3.066 1.00 0.00 C ATOM 105 O PHE A 9 0.177 2.672 -4.041 1.00 0.00 O ATOM 106 CB PHE A 9 -1.435 0.048 -3.232 1.00 0.00 C ATOM 107 CG PHE A 9 -1.107 -0.207 -4.688 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.063 -1.090 -5.027 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.814 0.465 -5.703 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.269 -1.300 -6.377 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.483 0.251 -7.053 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.442 -0.632 -7.389 1.00 0.00 C ATOM 0 H PHE A 9 -1.401 0.219 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 9 0.619 0.555 -2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.521 -0.907 -2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.408 0.534 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.482 -1.605 -4.250 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.612 1.146 -5.445 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.071 -1.975 -6.637 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.028 0.765 -7.831 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.188 -0.797 -8.426 1.00 0.00 H new ATOM 122 N ILE A 10 -1.327 3.173 -2.448 1.00 0.00 N ATOM 123 CA ILE A 10 -1.561 4.552 -2.829 1.00 0.00 C ATOM 124 C ILE A 10 -0.665 5.445 -1.969 1.00 0.00 C ATOM 125 O ILE A 10 0.063 6.274 -2.508 1.00 0.00 O ATOM 126 CB ILE A 10 -3.068 4.874 -2.694 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.929 3.999 -3.638 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.322 6.343 -3.038 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.586 2.827 -2.908 1.00 0.00 C ATOM 0 H ILE A 10 -1.878 2.888 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.301 4.734 -3.872 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.350 4.665 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.701 4.616 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.304 3.617 -4.445 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.386 6.561 -2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.757 6.979 -2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.005 6.537 -4.063 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.178 2.245 -3.614 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.815 2.192 -2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.234 3.207 -2.118 1.00 0.00 H new