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+ -100:sc= 0.108 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.546 -7.505 4.204 1.00 0.00 N ATOM 2 CA GLY A 1 -11.340 -6.720 3.241 1.00 0.00 C ATOM 3 C GLY A 1 -10.422 -6.044 2.233 1.00 0.00 C ATOM 4 O GLY A 1 -9.253 -5.830 2.546 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.566 -8.509 3.934 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.563 -7.166 4.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.948 -7.395 5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.045 -7.371 2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.928 -5.969 3.769 1.00 0.00 H new ATOM 10 N LEU A 2 -10.948 -5.709 1.046 1.00 0.00 N ATOM 11 CA LEU A 2 -10.191 -5.240 -0.119 1.00 0.00 C ATOM 12 C LEU A 2 -9.220 -4.089 0.167 1.00 0.00 C ATOM 13 O LEU A 2 -8.132 -4.059 -0.398 1.00 0.00 O ATOM 14 CB LEU A 2 -11.141 -4.883 -1.280 1.00 0.00 C ATOM 15 CG LEU A 2 -12.014 -3.614 -1.110 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.589 -3.207 -2.473 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.179 -3.804 -0.125 1.00 0.00 C ATOM 0 H LEU A 2 -11.951 -5.760 0.866 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.559 -6.080 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.542 -4.764 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.805 -5.731 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.364 -2.840 -0.702 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.204 -2.314 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.773 -2.998 -3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.200 -4.019 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.749 -2.878 -0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.829 -4.604 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.786 -4.065 0.857 1.00 0.00 H new ATOM 29 N PHE A 3 -9.571 -3.186 1.087 1.00 0.00 N ATOM 30 CA PHE A 3 -8.772 -2.036 1.492 1.00 0.00 C ATOM 31 C PHE A 3 -7.372 -2.465 1.913 1.00 0.00 C ATOM 32 O PHE A 3 -6.368 -1.886 1.510 1.00 0.00 O ATOM 33 CB PHE A 3 -9.482 -1.435 2.703 1.00 0.00 C ATOM 34 CG PHE A 3 -9.057 -0.021 3.045 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.509 1.060 2.263 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.195 0.218 4.133 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.099 2.371 2.566 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.790 1.530 4.438 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.240 2.606 3.653 1.00 0.00 C ATOM 0 H PHE A 3 -10.458 -3.243 1.588 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.674 -1.330 0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.556 -1.443 2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.302 -2.074 3.568 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.172 0.882 1.429 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.844 -0.608 4.734 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.445 3.198 1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.133 1.711 5.276 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.926 3.613 3.885 1.00 0.00 H new ATOM 49 N GLY A 4 -7.353 -3.536 2.699 1.00 0.00 N ATOM 50 CA GLY A 4 -6.156 -4.172 3.232 1.00 0.00 C ATOM 51 C GLY A 4 -5.218 -4.742 2.163 1.00 0.00 C ATOM 52 O GLY A 4 -4.068 -5.024 2.487 1.00 0.00 O ATOM 0 H GLY A 4 -8.210 -4.004 2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.607 -3.444 3.830 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.454 -4.977 3.904 1.00 0.00 H new ATOM 56 N ALA A 5 -5.672 -4.907 0.911 1.00 0.00 N ATOM 57 CA ALA A 5 -4.798 -5.284 -0.201 1.00 0.00 C ATOM 58 C ALA A 5 -4.158 -4.066 -0.878 1.00 0.00 C ATOM 59 O ALA A 5 -3.174 -4.230 -1.598 1.00 0.00 O ATOM 60 CB ALA A 5 -5.592 -6.079 -1.243 1.00 0.00 C ATOM 0 H ALA A 5 -6.649 -4.783 0.646 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.997 -5.896 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.935 -6.356 -2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.996 -6.980 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.411 -5.467 -1.621 1.00 0.00 H new ATOM 66 N ILE A 6 -4.726 -2.867 -0.693 1.00 0.00 N ATOM 67 CA ILE A 6 -4.286 -1.630 -1.320 1.00 0.00 C ATOM 68 C ILE A 6 -3.796 -0.630 -0.276 1.00 0.00 C ATOM 69 O ILE A 6 -2.649 -0.741 0.141 1.00 0.00 O ATOM 70 CB ILE A 6 -5.305 -1.082 -2.339 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.741 -1.328 -1.883 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.057 -1.743 -3.694 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.803 -0.497 -2.610 1.00 0.00 C ATOM 0 H ILE A 6 -5.531 -2.735 -0.081 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.414 -1.848 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.172 -0.003 -2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.973 -2.384 -2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.808 -1.121 -0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.773 -1.361 -4.422 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.045 -1.517 -4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.176 -2.822 -3.599 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.789 -0.742 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.604 0.563 -2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.772 -0.720 -3.677 1.00 0.00 H new ATOM 85 N ALA A 7 -4.644 0.339 0.095 1.00 0.00 N ATOM 86 CA ALA A 7 -4.423 1.554 0.876 1.00 0.00 C ATOM 87 C ALA A 7 -2.989 2.100 0.839 1.00 0.00 C ATOM 88 O ALA A 7 -2.722 3.013 0.056 1.00 0.00 O ATOM 89 CB ALA A 7 -4.954 1.351 2.300 1.00 0.00 C ATOM 0 H ALA A 7 -5.623 0.276 -0.183 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.993 2.348 0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.789 2.257 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.021 1.133 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.430 0.518 2.769 1.00 0.00 H new ATOM 95 N GLY A 8 -2.061 1.508 1.604 1.00 0.00 N ATOM 96 CA GLY A 8 -0.622 1.748 1.532 1.00 0.00 C ATOM 97 C GLY A 8 -0.076 1.774 0.097 1.00 0.00 C ATOM 98 O GLY A 8 0.905 2.467 -0.184 1.00 0.00 O ATOM 0 H GLY A 8 -2.308 0.822 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.396 2.698 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.104 0.972 2.095 1.00 0.00 H new ATOM 102 N PHE A 9 -0.699 1.029 -0.825 1.00 0.00 N ATOM 103 CA PHE A 9 -0.408 1.067 -2.251 1.00 0.00 C ATOM 104 C PHE A 9 -0.600 2.459 -2.856 1.00 0.00 C ATOM 105 O PHE A 9 0.220 2.903 -3.651 1.00 0.00 O ATOM 106 CB PHE A 9 -1.304 0.068 -2.986 1.00 0.00 C ATOM 107 CG PHE A 9 -0.764 -0.242 -4.363 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.310 -1.142 -4.501 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.261 0.437 -5.490 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.879 -1.370 -5.765 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.692 0.208 -6.754 1.00 0.00 C ATOM 112 CZ PHE A 9 0.376 -0.697 -6.893 1.00 0.00 C ATOM 0 H PHE A 9 -1.438 0.368 -0.586 1.00 0.00 H new ATOM 0 HA PHE A 9 0.642 0.801 -2.370 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.379 -0.852 -2.406 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.312 0.474 -3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.697 -1.658 -3.634 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.079 1.134 -5.384 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.702 -2.061 -5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.075 0.727 -7.620 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.810 -0.875 -7.866 1.00 0.00 H new ATOM 122 N ILE A 10 -1.695 3.133 -2.500 1.00 0.00 N ATOM 123 CA ILE A 10 -2.024 4.467 -2.982 1.00 0.00 C ATOM 124 C ILE A 10 -1.239 5.504 -2.182 1.00 0.00 C ATOM 125 O ILE A 10 -0.820 6.514 -2.742 1.00 0.00 O ATOM 126 CB ILE A 10 -3.554 4.694 -2.891 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.339 3.676 -3.751 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.932 6.099 -3.374 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.939 2.561 -2.899 1.00 0.00 C ATOM 0 H ILE A 10 -2.389 2.755 -1.855 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.740 4.571 -4.029 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.818 4.568 -1.841 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.135 4.191 -4.289 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.675 3.244 -4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.011 6.231 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.432 6.843 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.622 6.223 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.483 1.866 -3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.141 2.029 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.623 2.990 -2.167 1.00 0.00 H new