USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 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+ -179:sc= -0.193 (180deg=-0.244) USER MOD Single : A 3 SER OG : rot 12:sc= 0.016 USER MOD Single : A 7 MET CE :methyl -143:sc= -0.61 (180deg=-2.98!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.321 -4.701 1.717 1.00 0.00 N ATOM 2 CA GLU A 1 -1.857 -5.747 0.769 1.00 0.00 C ATOM 3 C GLU A 1 -1.774 -5.178 -0.651 1.00 0.00 C ATOM 4 O GLU A 1 -1.276 -5.847 -1.565 1.00 0.00 O ATOM 5 CB GLU A 1 -2.844 -6.929 0.841 1.00 0.00 C ATOM 6 CG GLU A 1 -2.388 -8.189 0.106 1.00 0.00 C ATOM 7 CD GLU A 1 -3.391 -9.325 0.206 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.536 -9.153 -0.266 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.031 -10.386 0.757 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.357 -5.095 2.679 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.662 -3.897 1.697 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.270 -4.378 1.440 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.858 -6.090 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.015 -7.178 1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.801 -6.611 0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.220 -7.951 -0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.433 -8.517 0.515 1.00 0.00 H new ATOM 18 N GLU A 2 -2.269 -3.942 -0.812 1.00 0.00 N ATOM 19 CA GLU A 2 -2.268 -3.253 -2.106 1.00 0.00 C ATOM 20 C GLU A 2 -1.327 -2.052 -2.080 1.00 0.00 C ATOM 21 O GLU A 2 -0.594 -1.812 -3.047 1.00 0.00 O ATOM 22 CB GLU A 2 -3.691 -2.795 -2.472 1.00 0.00 C ATOM 23 CG GLU A 2 -4.721 -3.924 -2.612 1.00 0.00 C ATOM 24 CD GLU A 2 -5.117 -4.574 -1.290 1.00 0.00 C ATOM 25 OE1 GLU A 2 -5.649 -3.862 -0.411 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.893 -5.794 -1.139 1.00 0.00 O ATOM 0 H GLU A 2 -2.678 -3.397 -0.053 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.916 -3.955 -2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.039 -2.098 -1.709 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.649 -2.244 -3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.616 -3.527 -3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.317 -4.690 -3.274 1.00 0.00 H new ATOM 33 N SER A 3 -1.361 -1.300 -0.954 1.00 0.00 N ATOM 34 CA SER A 3 -0.527 -0.089 -0.723 1.00 0.00 C ATOM 35 C SER A 3 -0.692 0.962 -1.819 1.00 0.00 C ATOM 36 O SER A 3 -1.277 0.686 -2.873 1.00 0.00 O ATOM 37 CB SER A 3 0.954 -0.447 -0.566 1.00 0.00 C ATOM 38 OG SER A 3 1.444 -1.128 -1.708 1.00 0.00 O ATOM 0 H SER A 3 -1.975 -1.517 -0.169 1.00 0.00 H new ATOM 0 HA SER A 3 -0.888 0.346 0.209 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.535 0.461 -0.405 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.088 -1.071 0.317 1.00 0.00 H new ATOM 0 HG SER A 3 0.786 -1.067 -2.432 1.00 0.00 H new ATOM 44 N ASP A 4 -0.173 2.185 -1.540 1.00 0.00 N ATOM 45 CA ASP A 4 -0.236 3.362 -2.450 1.00 0.00 C ATOM 46 C ASP A 4 -1.628 3.539 -3.084 1.00 0.00 C ATOM 47 O ASP A 4 -1.800 4.308 -4.040 1.00 0.00 O ATOM 48 CB ASP A 4 0.879 3.325 -3.533 1.00 0.00 C ATOM 49 CG ASP A 4 0.854 2.099 -4.442 1.00 0.00 C ATOM 50 OD1 ASP A 4 1.113 0.979 -3.951 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.573 2.264 -5.648 1.00 0.00 O ATOM 0 H ASP A 4 0.309 2.386 -0.664 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.055 4.238 -1.827 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.794 4.219 -4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.848 3.371 -3.037 1.00 0.00 H new ATOM 56 N ASP A 5 -2.608 2.809 -2.528 1.00 0.00 N ATOM 57 CA ASP A 5 -3.991 2.850 -3.009 1.00 0.00 C ATOM 58 C ASP A 5 -4.856 3.744 -2.106 1.00 0.00 C ATOM 59 O ASP A 5 -5.163 4.883 -2.477 1.00 0.00 O ATOM 60 CB ASP A 5 -4.560 1.416 -3.092 1.00 0.00 C ATOM 61 CG ASP A 5 -5.925 1.333 -3.769 1.00 0.00 C ATOM 62 OD1 ASP A 5 -6.893 1.928 -3.245 1.00 0.00 O ATOM 63 OD2 ASP A 5 -6.021 0.672 -4.825 1.00 0.00 O ATOM 0 H ASP A 5 -2.462 2.180 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.006 3.284 -4.009 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.856 0.787 -3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.639 1.008 -2.084 1.00 0.00 H new ATOM 68 N ASP A 6 -5.243 3.214 -0.929 1.00 0.00 N ATOM 69 CA ASP A 6 -6.076 3.943 0.032 1.00 0.00 C ATOM 70 C ASP A 6 -5.572 3.762 1.467 1.00 0.00 C ATOM 71 O ASP A 6 -6.087 4.400 2.395 1.00 0.00 O ATOM 72 CB ASP A 6 -7.552 3.502 -0.089 1.00 0.00 C ATOM 73 CG ASP A 6 -7.754 1.995 0.040 1.00 0.00 C ATOM 74 OD1 ASP A 6 -7.225 1.244 -0.810 1.00 0.00 O ATOM 75 OD2 ASP A 6 -8.441 1.571 0.991 1.00 0.00 O ATOM 0 H ASP A 6 -4.986 2.275 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.008 5.004 -0.207 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.137 4.005 0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -7.943 3.831 -1.052 1.00 0.00 H new ATOM 80 N MET A 7 -4.567 2.885 1.633 1.00 0.00 N ATOM 81 CA MET A 7 -3.976 2.594 2.947 1.00 0.00 C ATOM 82 C MET A 7 -2.921 3.639 3.315 1.00 0.00 C ATOM 83 O MET A 7 -2.545 4.466 2.477 1.00 0.00 O ATOM 84 CB MET A 7 -3.347 1.191 2.953 1.00 0.00 C ATOM 85 CG MET A 7 -4.316 0.086 2.537 1.00 0.00 C ATOM 86 SD MET A 7 -3.597 -1.573 2.597 1.00 0.00 S ATOM 87 CE MET A 7 -3.425 -1.845 4.362 1.00 0.00 C ATOM 0 H MET A 7 -4.145 2.362 0.865 1.00 0.00 H new ATOM 0 HA MET A 7 -4.773 2.630 3.690 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.489 1.183 2.280 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.970 0.975 3.953 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.190 0.117 3.188 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.666 0.284 1.524 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.506 -2.398 4.557 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.387 -0.885 4.876 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.277 -2.418 4.727 1.00 0.00 H new ATOM 97 N GLY A 8 -2.446 3.587 4.571 1.00 0.00 N ATOM 98 CA GLY A 8 -1.430 4.524 5.047 1.00 0.00 C ATOM 99 C GLY A 8 -0.031 4.122 4.613 1.00 0.00 C ATOM 100 O GLY A 8 0.963 4.553 5.209 1.00 0.00 O ATOM 0 H GLY A 8 -2.751 2.907 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.653 5.522 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.470 4.579 6.135 1.00 0.00 H new ATOM 104 N PHE A 9 0.018 3.284 3.569 1.00 0.00 N ATOM 105 CA PHE A 9 1.254 2.771 3.000 1.00 0.00 C ATOM 106 C PHE A 9 1.729 3.651 1.849 1.00 0.00 C ATOM 107 O PHE A 9 1.054 4.620 1.485 1.00 0.00 O ATOM 108 CB PHE A 9 1.006 1.337 2.507 1.00 0.00 C ATOM 109 CG PHE A 9 0.635 0.333 3.583 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.319 0.619 4.558 1.00 0.00 C ATOM 111 CD2 PHE A 9 1.244 -0.908 3.606 1.00 0.00 C ATOM 112 CE1 PHE A 9 -0.645 -0.310 5.527 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.921 -1.843 4.573 1.00 0.00 C ATOM 114 CZ PHE A 9 -0.023 -1.542 5.534 1.00 0.00 C ATOM 0 H PHE A 9 -0.818 2.943 3.094 1.00 0.00 H new ATOM 0 HA PHE A 9 2.033 2.775 3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.209 1.359 1.764 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.904 0.985 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.810 1.581 4.556 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.983 -1.151 2.857 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.385 -0.073 6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.407 -2.807 4.576 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.275 -2.270 6.291 1.00 0.00 H new ATOM 124 N GLY A 10 2.889 3.304 1.284 1.00 0.00 N ATOM 125 CA GLY A 10 3.443 4.064 0.179 1.00 0.00 C ATOM 126 C GLY A 10 4.248 3.205 -0.776 1.00 0.00 C ATOM 127 O GLY A 10 5.454 3.019 -0.579 1.00 0.00 O ATOM 0 H GLY A 10 3.453 2.506 1.577 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.632 4.546 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.079 4.857 0.572 1.00 0.00 H new ATOM 131 N LEU A 11 3.569 2.692 -1.829 1.00 0.00 N ATOM 132 CA LEU A 11 4.178 1.842 -2.879 1.00 0.00 C ATOM 133 C LEU A 11 4.874 0.581 -2.316 1.00 0.00 C ATOM 134 O LEU A 11 6.001 0.248 -2.713 1.00 0.00 O ATOM 135 CB LEU A 11 5.151 2.685 -3.735 1.00 0.00 C ATOM 136 CG LEU A 11 4.529 3.831 -4.563 1.00 0.00 C ATOM 137 CD1 LEU A 11 3.971 4.956 -3.686 1.00 0.00 C ATOM 138 CD2 LEU A 11 5.561 4.392 -5.516 1.00 0.00 C ATOM 0 H LEU A 11 2.573 2.858 -1.975 1.00 0.00 H new ATOM 0 HA LEU A 11 3.368 1.474 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.904 3.113 -3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.672 2.015 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 11 3.692 3.409 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.546 5.735 -4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.196 4.557 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.774 5.378 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.118 5.200 -6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.409 4.776 -4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.901 3.605 -6.189 1.00 0.00 H new ATOM 149 N PHE A 12 4.177 -0.119 -1.404 1.00 0.00 N ATOM 150 CA PHE A 12 4.685 -1.351 -0.788 1.00 0.00 C ATOM 151 C PHE A 12 4.275 -2.583 -1.587 1.00 0.00 C ATOM 152 O PHE A 12 3.438 -2.495 -2.492 1.00 0.00 O ATOM 153 CB PHE A 12 4.175 -1.469 0.659 1.00 0.00 C ATOM 154 CG PHE A 12 4.775 -0.480 1.640 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.925 0.863 1.327 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.180 -0.912 2.887 1.00 0.00 C ATOM 157 CE1 PHE A 12 5.470 1.750 2.232 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.726 -0.031 3.802 1.00 0.00 C ATOM 159 CZ PHE A 12 5.873 1.303 3.473 1.00 0.00 C ATOM 0 H PHE A 12 3.250 0.154 -1.076 1.00 0.00 H new ATOM 0 HA PHE A 12 5.774 -1.299 -0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.092 -1.342 0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.377 -2.479 1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.610 1.220 0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.069 -1.953 3.152 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.581 2.792 1.969 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.037 -0.385 4.774 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.302 1.993 4.185 1.00 0.00 H new ATOM 169 N ASP A 13 4.881 -3.724 -1.234 1.00 0.00 N ATOM 170 CA ASP A 13 4.608 -5.003 -1.894 1.00 0.00 C ATOM 171 C ASP A 13 4.114 -6.030 -0.871 1.00 0.00 C ATOM 172 O ASP A 13 3.299 -6.898 -1.250 1.00 0.00 O ATOM 173 CB ASP A 13 5.879 -5.508 -2.605 1.00 0.00 C ATOM 174 CG ASP A 13 5.650 -6.739 -3.478 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.872 -6.646 -4.455 1.00 0.00 O ATOM 176 OD2 ASP A 13 6.250 -7.793 -3.183 1.00 0.00 O ATOM 177 OXT ASP A 13 4.548 -5.956 0.297 1.00 0.00 O ATOM 0 H ASP A 13 5.571 -3.785 -0.486 1.00 0.00 H new ATOM 0 HA ASP A 13 3.826 -4.861 -2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.281 -4.705 -3.223 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.635 -5.742 -1.855 1.00 0.00 H new TER 182 ASP A 13