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+ -136:sc= 0.0203 (180deg=-0.375) USER MOD Single : A 7 MET CE :methyl -176:sc= -5.54! (180deg=-5.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.137 8.104 -1.543 1.00 0.00 N ATOM 2 CA GLU A 1 -4.635 7.016 -2.424 1.00 0.00 C ATOM 3 C GLU A 1 -5.190 5.855 -1.605 1.00 0.00 C ATOM 4 O GLU A 1 -4.983 5.782 -0.393 1.00 0.00 O ATOM 5 CB GLU A 1 -3.481 6.535 -3.306 1.00 0.00 C ATOM 6 CG GLU A 1 -2.894 7.623 -4.192 1.00 0.00 C ATOM 7 CD GLU A 1 -3.899 8.185 -5.180 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.055 7.711 -5.190 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.528 9.098 -5.947 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.454 9.023 -1.913 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.511 7.971 -0.582 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.098 8.081 -1.517 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.446 7.400 -3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.693 6.132 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.833 5.717 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.517 8.431 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.042 7.219 -4.738 1.00 0.00 H new ATOM 18 N GLU A 2 -5.895 4.949 -2.273 1.00 0.00 N ATOM 19 CA GLU A 2 -6.480 3.792 -1.607 1.00 0.00 C ATOM 20 C GLU A 2 -5.629 2.547 -1.839 1.00 0.00 C ATOM 21 O GLU A 2 -4.735 2.543 -2.685 1.00 0.00 O ATOM 22 CB GLU A 2 -7.911 3.543 -2.098 1.00 0.00 C ATOM 23 CG GLU A 2 -8.868 4.697 -1.838 1.00 0.00 C ATOM 24 CD GLU A 2 -8.585 5.918 -2.695 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.713 5.836 -3.584 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.255 6.952 -2.491 1.00 0.00 O ATOM 0 H GLU A 2 -6.075 4.994 -3.276 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.510 4.004 -0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.886 3.340 -3.169 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.299 2.647 -1.613 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.889 4.362 -2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.809 4.978 -0.787 1.00 0.00 H new ATOM 33 N ALA A 3 -5.915 1.492 -1.084 1.00 0.00 N ATOM 34 CA ALA A 3 -5.177 0.242 -1.206 1.00 0.00 C ATOM 35 C ALA A 3 -5.772 -0.837 -0.308 1.00 0.00 C ATOM 36 O ALA A 3 -5.216 -1.161 0.742 1.00 0.00 O ATOM 37 CB ALA A 3 -3.709 0.460 -0.873 1.00 0.00 C ATOM 0 H ALA A 3 -6.654 1.478 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.256 -0.098 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.170 -0.483 -0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.285 1.192 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.618 0.828 0.149 1.00 0.00 H new ATOM 43 N ASP A 4 -6.905 -1.391 -0.727 1.00 0.00 N ATOM 44 CA ASP A 4 -7.577 -2.435 0.040 1.00 0.00 C ATOM 45 C ASP A 4 -6.655 -3.633 0.248 1.00 0.00 C ATOM 46 O ASP A 4 -6.763 -4.345 1.248 1.00 0.00 O ATOM 47 CB ASP A 4 -8.857 -2.876 -0.673 1.00 0.00 C ATOM 48 CG ASP A 4 -9.606 -3.951 0.091 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.005 -3.690 1.245 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.795 -5.053 -0.466 1.00 0.00 O ATOM 0 H ASP A 4 -7.378 -1.135 -1.594 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.837 -2.026 1.016 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.508 -2.013 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.606 -3.248 -1.666 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.851 -0.700 1.00 0.00 N ATOM 56 CA ASP A 5 -4.809 -4.962 -0.620 1.00 0.00 C ATOM 57 C ASP A 5 -3.952 -4.854 0.638 1.00 0.00 C ATOM 58 O ASP A 5 -3.461 -3.777 0.975 1.00 0.00 O ATOM 59 CB ASP A 5 -3.916 -4.986 -1.864 1.00 0.00 C ATOM 60 CG ASP A 5 -2.935 -6.144 -1.858 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.956 -6.939 -0.896 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.147 -6.258 -2.820 1.00 0.00 O ATOM 0 H ASP A 5 -5.648 -3.272 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.377 -5.891 -0.571 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.050 -2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.364 -4.048 -1.929 1.00 0.00 H new ATOM 67 N ASP A 6 -3.778 -5.976 1.329 1.00 0.00 N ATOM 68 CA ASP A 6 -2.987 -6.012 2.545 1.00 0.00 C ATOM 69 C ASP A 6 -1.529 -5.662 2.261 1.00 0.00 C ATOM 70 O ASP A 6 -0.683 -6.546 2.128 1.00 0.00 O ATOM 71 CB ASP A 6 -3.080 -7.399 3.173 1.00 0.00 C ATOM 72 CG ASP A 6 -4.504 -7.775 3.538 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.117 -7.055 4.353 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.005 -8.788 3.007 1.00 0.00 O ATOM 0 H ASP A 6 -4.179 -6.875 1.062 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.383 -5.270 3.239 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.679 -8.137 2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.458 -7.432 4.067 1.00 0.00 H new ATOM 79 N MET A 7 -1.243 -4.367 2.171 1.00 0.00 N ATOM 80 CA MET A 7 0.114 -3.900 1.904 1.00 0.00 C ATOM 81 C MET A 7 0.408 -2.616 2.673 1.00 0.00 C ATOM 82 O MET A 7 -0.450 -1.741 2.791 1.00 0.00 O ATOM 83 CB MET A 7 0.312 -3.670 0.404 1.00 0.00 C ATOM 84 CG MET A 7 -0.642 -2.644 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.372 -2.383 -1.951 1.00 0.00 S ATOM 86 CE MET A 7 -1.627 -1.155 -2.307 1.00 0.00 C ATOM 0 H MET A 7 -1.932 -3.622 2.279 1.00 0.00 H new ATOM 0 HA MET A 7 0.809 -4.669 2.239 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.337 -3.344 0.227 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.184 -4.617 -0.120 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.669 -2.972 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.523 -1.697 0.339 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.635 -0.942 -3.376 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.603 -1.535 -2.006 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.408 -0.240 -1.756 1.00 0.00 H new ATOM 96 N GLY A 8 1.626 -2.510 3.193 1.00 0.00 N ATOM 97 CA GLY A 8 2.013 -1.329 3.944 1.00 0.00 C ATOM 98 C GLY A 8 3.480 -1.341 4.326 1.00 0.00 C ATOM 99 O GLY A 8 3.836 -1.727 5.439 1.00 0.00 O ATOM 0 H GLY A 8 2.353 -3.221 3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.802 -0.439 3.350 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.406 -1.261 4.847 1.00 0.00 H new ATOM 103 N PHE A 9 4.334 -0.920 3.399 1.00 0.00 N ATOM 104 CA PHE A 9 5.765 -0.883 3.635 1.00 0.00 C ATOM 105 C PHE A 9 6.396 0.390 3.091 1.00 0.00 C ATOM 106 O PHE A 9 5.700 1.326 2.699 1.00 0.00 O ATOM 107 CB PHE A 9 6.436 -2.113 3.035 1.00 0.00 C ATOM 108 CG PHE A 9 5.818 -2.591 1.752 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.638 -1.740 0.675 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.415 -3.907 1.635 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.062 -2.201 -0.496 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.842 -4.374 0.469 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.519 -0.599 1.00 0.00 C ATOM 0 H PHE A 9 4.053 -0.598 2.473 1.00 0.00 H new ATOM 0 HA PHE A 9 5.920 -0.888 4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.487 -1.888 2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.403 -2.922 3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.949 -0.709 0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.550 -4.581 2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.924 -1.529 -1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.534 -5.406 0.393 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.215 -3.879 -1.513 1.00 0.00 H new ATOM 123 N GLY A 10 7.724 0.424 3.103 1.00 0.00 N ATOM 124 CA GLY A 10 8.445 1.596 2.648 1.00 0.00 C ATOM 125 C GLY A 10 8.380 1.830 1.152 1.00 0.00 C ATOM 126 O GLY A 10 8.585 2.954 0.692 1.00 0.00 O ATOM 0 H GLY A 10 8.315 -0.344 3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.047 2.473 3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.490 1.502 2.944 1.00 0.00 H new ATOM 130 N LEU A 11 8.104 0.786 0.386 1.00 0.00 N ATOM 131 CA LEU A 11 8.025 0.918 -1.066 1.00 0.00 C ATOM 132 C LEU A 11 7.064 2.040 -1.447 1.00 0.00 C ATOM 133 O LEU A 11 7.257 2.726 -2.450 1.00 0.00 O ATOM 134 CB LEU A 11 7.589 -0.408 -1.698 1.00 0.00 C ATOM 135 CG LEU A 11 7.599 -0.458 -3.232 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.400 -1.884 -3.722 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.553 0.471 -3.829 1.00 0.00 C ATOM 0 H LEU A 11 7.932 -0.156 0.739 1.00 0.00 H new ATOM 0 HA LEU A 11 9.014 1.171 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.197 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.581 -0.638 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 11 8.575 -0.110 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.410 -1.899 -4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.204 -2.515 -3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.443 -2.262 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.590 0.409 -4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.563 0.175 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.756 1.496 -3.517 1.00 0.00 H new ATOM 148 N PHE A 12 6.038 2.226 -0.627 1.00 0.00 N ATOM 149 CA PHE A 12 5.046 3.271 -0.864 1.00 0.00 C ATOM 150 C PHE A 12 4.568 3.893 0.447 1.00 0.00 C ATOM 151 O PHE A 12 3.539 4.569 0.482 1.00 0.00 O ATOM 152 CB PHE A 12 3.854 2.709 -1.647 1.00 0.00 C ATOM 153 CG PHE A 12 3.162 1.553 -0.973 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.536 1.711 0.255 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.139 0.303 -1.573 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.904 0.646 0.869 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.508 -0.764 -0.963 1.00 0.00 C ATOM 158 CZ PHE A 12 1.890 -0.591 0.259 1.00 0.00 C ATOM 0 H PHE A 12 5.869 1.667 0.209 1.00 0.00 H new ATOM 0 HA PHE A 12 5.522 4.053 -1.455 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.130 3.508 -1.807 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.198 2.389 -2.630 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.543 2.678 0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.621 0.162 -2.529 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.422 0.782 1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.498 -1.732 -1.442 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.396 -1.424 0.737 1.00 0.00 H new ATOM 168 N ASP A 13 5.319 3.667 1.526 1.00 0.00 N ATOM 169 CA ASP A 13 4.964 4.208 2.837 1.00 0.00 C ATOM 170 C ASP A 13 4.603 5.688 2.744 1.00 0.00 C ATOM 171 O ASP A 13 5.082 6.356 1.803 1.00 0.00 O ATOM 172 CB ASP A 13 6.120 4.018 3.824 1.00 0.00 C ATOM 173 CG ASP A 13 7.372 4.764 3.399 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.340 5.425 2.340 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.384 4.684 4.126 1.00 0.00 O ATOM 176 OXT ASP A 13 3.844 6.168 3.613 1.00 0.00 O ATOM 0 H ASP A 13 6.176 3.114 1.517 1.00 0.00 H new ATOM 0 HA ASP A 13 4.091 3.663 3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.812 4.363 4.811 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.346 2.956 3.914 1.00 0.00 H new TER 181 ASP A 13