USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -135:sc= 0.0354 (180deg=-0.359) USER MOD Single : A 7 MET CE :methyl 142:sc= -5.15! (180deg=-6.91!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.626 8.289 -2.335 1.00 0.00 N ATOM 2 CA GLU A 1 -7.515 6.967 -3.006 1.00 0.00 C ATOM 3 C GLU A 1 -7.809 5.830 -2.033 1.00 0.00 C ATOM 4 O GLU A 1 -8.174 6.064 -0.881 1.00 0.00 O ATOM 5 CB GLU A 1 -6.100 6.826 -3.570 1.00 0.00 C ATOM 6 CG GLU A 1 -5.735 7.899 -4.585 1.00 0.00 C ATOM 7 CD GLU A 1 -6.625 7.873 -5.815 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.515 7.001 -5.888 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.426 8.724 -6.708 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.160 8.943 -2.942 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.121 8.177 -1.427 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.675 8.673 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.249 6.910 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.386 6.859 -2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.001 5.847 -4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.805 8.879 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.697 7.766 -4.890 1.00 0.00 H new ATOM 18 N GLU A 2 -7.648 4.598 -2.504 1.00 0.00 N ATOM 19 CA GLU A 2 -7.896 3.425 -1.677 1.00 0.00 C ATOM 20 C GLU A 2 -6.766 2.411 -1.823 1.00 0.00 C ATOM 21 O GLU A 2 -5.796 2.646 -2.543 1.00 0.00 O ATOM 22 CB GLU A 2 -9.233 2.770 -2.045 1.00 0.00 C ATOM 23 CG GLU A 2 -10.442 3.674 -1.853 1.00 0.00 C ATOM 24 CD GLU A 2 -10.508 4.811 -2.857 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.675 4.836 -3.787 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.411 5.664 -2.728 1.00 0.00 O ATOM 0 H GLU A 2 -7.347 4.387 -3.455 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.941 3.754 -0.639 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.194 2.450 -3.086 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.364 1.873 -1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.350 3.076 -1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.420 4.089 -0.845 1.00 0.00 H new ATOM 33 N ALA A 3 -6.899 1.281 -1.135 1.00 0.00 N ATOM 34 CA ALA A 3 -5.890 0.232 -1.188 1.00 0.00 C ATOM 35 C ALA A 3 -6.336 -0.999 -0.404 1.00 0.00 C ATOM 36 O ALA A 3 -5.815 -1.284 0.674 1.00 0.00 O ATOM 37 CB ALA A 3 -4.563 0.748 -0.654 1.00 0.00 C ATOM 0 H ALA A 3 -7.696 1.070 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.760 -0.060 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.819 -0.047 -0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.231 1.592 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.687 1.070 0.380 1.00 0.00 H new ATOM 43 N ASP A 4 -7.305 -1.725 -0.953 1.00 0.00 N ATOM 44 CA ASP A 4 -7.821 -2.924 -0.306 1.00 0.00 C ATOM 45 C ASP A 4 -6.717 -3.960 -0.121 1.00 0.00 C ATOM 46 O ASP A 4 -6.736 -4.738 0.833 1.00 0.00 O ATOM 47 CB ASP A 4 -8.965 -3.521 -1.131 1.00 0.00 C ATOM 48 CG ASP A 4 -9.553 -4.765 -0.494 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.052 -4.667 0.647 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.517 -5.834 -1.136 1.00 0.00 O ATOM 0 H ASP A 4 -7.748 -1.503 -1.845 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.199 -2.643 0.677 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.749 -2.774 -1.253 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.600 -3.765 -2.129 1.00 0.00 H new ATOM 55 N ASP A 5 -5.754 -3.962 -1.037 1.00 0.00 N ATOM 56 CA ASP A 5 -4.642 -4.902 -0.974 1.00 0.00 C ATOM 57 C ASP A 5 -3.741 -4.598 0.220 1.00 0.00 C ATOM 58 O ASP A 5 -3.352 -3.451 0.441 1.00 0.00 O ATOM 59 CB ASP A 5 -3.828 -4.848 -2.270 1.00 0.00 C ATOM 60 CG ASP A 5 -2.663 -5.821 -2.269 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.487 -6.538 -1.260 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.926 -5.865 -3.276 1.00 0.00 O ATOM 0 H ASP A 5 -5.722 -3.323 -1.831 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.051 -5.905 -0.852 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.481 -5.070 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.451 -3.836 -2.416 1.00 0.00 H new ATOM 67 N ASP A 6 -3.417 -5.633 0.989 1.00 0.00 N ATOM 68 CA ASP A 6 -2.568 -5.483 2.155 1.00 0.00 C ATOM 69 C ASP A 6 -1.199 -4.930 1.771 1.00 0.00 C ATOM 70 O ASP A 6 -0.514 -5.483 0.912 1.00 0.00 O ATOM 71 CB ASP A 6 -2.412 -6.835 2.849 1.00 0.00 C ATOM 72 CG ASP A 6 -3.739 -7.405 3.308 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.418 -6.748 4.125 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.099 -8.511 2.852 1.00 0.00 O ATOM 0 H ASP A 6 -3.734 -6.588 0.820 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.037 -4.774 2.837 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.934 -7.538 2.166 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.750 -6.725 3.708 1.00 0.00 H new ATOM 79 N MET A 7 -0.809 -3.833 2.413 1.00 0.00 N ATOM 80 CA MET A 7 0.477 -3.204 2.139 1.00 0.00 C ATOM 81 C MET A 7 0.713 -2.019 3.069 1.00 0.00 C ATOM 82 O MET A 7 -0.213 -1.532 3.717 1.00 0.00 O ATOM 83 CB MET A 7 0.544 -2.744 0.681 1.00 0.00 C ATOM 84 CG MET A 7 -0.531 -1.735 0.313 1.00 0.00 C ATOM 85 SD MET A 7 -0.429 -1.212 -1.410 1.00 0.00 S ATOM 86 CE MET A 7 -1.798 -0.059 -1.494 1.00 0.00 C ATOM 0 H MET A 7 -1.366 -3.362 3.126 1.00 0.00 H new ATOM 0 HA MET A 7 1.259 -3.943 2.316 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.523 -2.305 0.492 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.453 -3.613 0.030 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.513 -2.171 0.499 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.442 -0.862 0.960 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.524 0.786 -2.125 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.670 -0.559 -1.916 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.035 0.298 -0.492 1.00 0.00 H new ATOM 96 N GLY A 8 1.959 -1.559 3.130 1.00 0.00 N ATOM 97 CA GLY A 8 2.293 -0.434 3.984 1.00 0.00 C ATOM 98 C GLY A 8 3.666 -0.572 4.613 1.00 0.00 C ATOM 99 O GLY A 8 3.785 -0.782 5.820 1.00 0.00 O ATOM 0 H GLY A 8 2.743 -1.945 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.255 0.486 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.544 -0.344 4.770 1.00 0.00 H new ATOM 103 N PHE A 9 4.705 -0.455 3.793 1.00 0.00 N ATOM 104 CA PHE A 9 6.071 -0.567 4.270 1.00 0.00 C ATOM 105 C PHE A 9 7.025 0.190 3.341 1.00 0.00 C ATOM 106 O PHE A 9 6.653 1.224 2.785 1.00 0.00 O ATOM 107 CB PHE A 9 6.442 -2.050 4.425 1.00 0.00 C ATOM 108 CG PHE A 9 6.225 -2.892 3.193 1.00 0.00 C ATOM 109 CD1 PHE A 9 7.010 -2.733 2.060 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.221 -3.847 3.174 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.796 -3.512 0.938 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.004 -4.627 2.055 1.00 0.00 C ATOM 113 CZ PHE A 9 5.792 -4.460 0.936 1.00 0.00 C ATOM 0 H PHE A 9 4.622 -0.282 2.791 1.00 0.00 H new ATOM 0 HA PHE A 9 6.162 -0.103 5.252 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.491 -2.119 4.714 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.858 -2.472 5.243 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.797 -1.993 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.599 -3.983 4.047 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.414 -3.379 0.063 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.218 -5.367 2.057 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.624 -5.069 0.060 1.00 0.00 H new ATOM 123 N GLY A 10 8.250 -0.300 3.182 1.00 0.00 N ATOM 124 CA GLY A 10 9.211 0.379 2.333 1.00 0.00 C ATOM 125 C GLY A 10 8.783 0.510 0.876 1.00 0.00 C ATOM 126 O GLY A 10 9.515 1.081 0.069 1.00 0.00 O ATOM 0 H GLY A 10 8.594 -1.152 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.393 1.375 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.158 -0.160 2.374 1.00 0.00 H new ATOM 130 N LEU A 11 7.607 -0.007 0.527 1.00 0.00 N ATOM 131 CA LEU A 11 7.122 0.080 -0.847 1.00 0.00 C ATOM 132 C LEU A 11 6.812 1.527 -1.206 1.00 0.00 C ATOM 133 O LEU A 11 7.084 1.976 -2.319 1.00 0.00 O ATOM 134 CB LEU A 11 5.878 -0.799 -1.028 1.00 0.00 C ATOM 135 CG LEU A 11 5.340 -0.913 -2.461 1.00 0.00 C ATOM 136 CD1 LEU A 11 4.247 -1.968 -2.543 1.00 0.00 C ATOM 137 CD2 LEU A 11 4.837 0.427 -2.978 1.00 0.00 C ATOM 0 H LEU A 11 6.978 -0.486 1.171 1.00 0.00 H new ATOM 0 HA LEU A 11 7.901 -0.283 -1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.109 -1.801 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.084 -0.406 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 11 6.167 -1.222 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.880 -2.032 -3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.651 -2.934 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.426 -1.694 -1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.464 0.308 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.033 0.786 -2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.654 1.149 -2.974 1.00 0.00 H new ATOM 148 N PHE A 12 6.244 2.249 -0.251 1.00 0.00 N ATOM 149 CA PHE A 12 5.894 3.650 -0.452 1.00 0.00 C ATOM 150 C PHE A 12 6.053 4.453 0.838 1.00 0.00 C ATOM 151 O PHE A 12 5.481 5.535 0.979 1.00 0.00 O ATOM 152 CB PHE A 12 4.460 3.771 -0.980 1.00 0.00 C ATOM 153 CG PHE A 12 3.425 3.104 -0.114 1.00 0.00 C ATOM 154 CD1 PHE A 12 3.206 3.521 1.191 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.669 2.052 -0.610 1.00 0.00 C ATOM 156 CE1 PHE A 12 2.253 2.903 1.981 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.717 1.432 0.176 1.00 0.00 C ATOM 158 CZ PHE A 12 1.509 1.858 1.472 1.00 0.00 C ATOM 0 H PHE A 12 6.014 1.887 0.675 1.00 0.00 H new ATOM 0 HA PHE A 12 6.580 4.063 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.209 4.827 -1.079 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.415 3.338 -1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.786 4.338 1.595 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.827 1.713 -1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.091 3.238 2.995 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.136 0.614 -0.224 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.765 1.374 2.087 1.00 0.00 H new ATOM 168 N ASP A 13 6.835 3.922 1.776 1.00 0.00 N ATOM 169 CA ASP A 13 7.066 4.594 3.052 1.00 0.00 C ATOM 170 C ASP A 13 7.503 6.042 2.840 1.00 0.00 C ATOM 171 O ASP A 13 7.952 6.366 1.720 1.00 0.00 O ATOM 172 CB ASP A 13 8.129 3.846 3.860 1.00 0.00 C ATOM 173 CG ASP A 13 9.469 3.798 3.151 1.00 0.00 C ATOM 174 OD1 ASP A 13 9.572 4.346 2.033 1.00 0.00 O ATOM 175 OD2 ASP A 13 10.418 3.213 3.715 1.00 0.00 O ATOM 176 OXT ASP A 13 7.391 6.838 3.795 1.00 0.00 O ATOM 0 H ASP A 13 7.319 3.029 1.676 1.00 0.00 H new ATOM 0 HA ASP A 13 6.127 4.595 3.605 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.251 4.330 4.829 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.786 2.829 4.052 1.00 0.00 H new TER 181 ASP A 13