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+ 137:sc= 0.00357 (180deg=0) USER MOD Single : A 3 SER OG : rot 12:sc= 0.821 USER MOD Single : A 7 MET CE :methyl -170:sc= 0 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.619 2.165 3.755 1.00 0.00 N ATOM 2 CA GLU A 1 -6.708 1.205 3.079 1.00 0.00 C ATOM 3 C GLU A 1 -6.512 1.603 1.612 1.00 0.00 C ATOM 4 O GLU A 1 -7.474 1.976 0.931 1.00 0.00 O ATOM 5 CB GLU A 1 -7.322 -0.203 3.199 1.00 0.00 C ATOM 6 CG GLU A 1 -6.401 -1.344 2.764 1.00 0.00 C ATOM 7 CD GLU A 1 -7.049 -2.709 2.901 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.081 -2.949 2.239 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.524 -3.540 3.672 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.292 1.643 4.352 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.062 2.814 4.347 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.141 2.711 3.040 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.725 1.214 3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.617 -0.368 4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.231 -0.240 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.105 -1.190 1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.490 -1.318 3.362 1.00 0.00 H new ATOM 18 N GLU A 2 -5.256 1.514 1.148 1.00 0.00 N ATOM 19 CA GLU A 2 -4.897 1.858 -0.231 1.00 0.00 C ATOM 20 C GLU A 2 -4.862 0.614 -1.124 1.00 0.00 C ATOM 21 O GLU A 2 -5.710 0.470 -2.012 1.00 0.00 O ATOM 22 CB GLU A 2 -3.543 2.593 -0.262 1.00 0.00 C ATOM 23 CG GLU A 2 -3.543 3.976 0.402 1.00 0.00 C ATOM 24 CD GLU A 2 -3.651 3.943 1.923 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.742 3.383 2.571 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.644 4.477 2.460 1.00 0.00 O ATOM 0 H GLU A 2 -4.468 1.203 1.716 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.664 2.524 -0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.797 1.970 0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.230 2.705 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.627 4.498 0.126 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.374 4.557 0.003 1.00 0.00 H new ATOM 33 N SER A 3 -3.876 -0.288 -0.879 1.00 0.00 N ATOM 34 CA SER A 3 -3.697 -1.552 -1.642 1.00 0.00 C ATOM 35 C SER A 3 -3.608 -1.343 -3.161 1.00 0.00 C ATOM 36 O SER A 3 -3.595 -2.320 -3.925 1.00 0.00 O ATOM 37 CB SER A 3 -4.805 -2.560 -1.306 1.00 0.00 C ATOM 38 OG SER A 3 -6.088 -2.026 -1.587 1.00 0.00 O ATOM 0 H SER A 3 -3.180 -0.159 -0.144 1.00 0.00 H new ATOM 0 HA SER A 3 -2.735 -1.956 -1.327 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.655 -3.474 -1.881 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.745 -2.833 -0.252 1.00 0.00 H new ATOM 0 HG SER A 3 -5.993 -1.206 -2.115 1.00 0.00 H new ATOM 44 N ASP A 4 -3.513 -0.071 -3.588 1.00 0.00 N ATOM 45 CA ASP A 4 -3.390 0.267 -5.011 1.00 0.00 C ATOM 46 C ASP A 4 -1.945 0.039 -5.469 1.00 0.00 C ATOM 47 O ASP A 4 -1.596 0.279 -6.632 1.00 0.00 O ATOM 48 CB ASP A 4 -3.840 1.722 -5.271 1.00 0.00 C ATOM 49 CG ASP A 4 -3.072 2.762 -4.462 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.149 2.728 -3.217 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.397 3.611 -5.081 1.00 0.00 O ATOM 0 H ASP A 4 -3.519 0.737 -2.966 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.045 -0.383 -5.591 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.724 1.943 -6.332 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.902 1.810 -5.042 1.00 0.00 H new ATOM 56 N ASP A 5 -1.132 -0.438 -4.514 1.00 0.00 N ATOM 57 CA ASP A 5 0.283 -0.733 -4.743 1.00 0.00 C ATOM 58 C ASP A 5 0.613 -2.143 -4.257 1.00 0.00 C ATOM 59 O ASP A 5 0.973 -3.013 -5.059 1.00 0.00 O ATOM 60 CB ASP A 5 1.161 0.301 -4.022 1.00 0.00 C ATOM 61 CG ASP A 5 0.934 1.720 -4.522 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.207 1.990 -5.714 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.482 2.563 -3.719 1.00 0.00 O ATOM 0 H ASP A 5 -1.442 -0.629 -3.561 1.00 0.00 H new ATOM 0 HA ASP A 5 0.486 -0.678 -5.812 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.957 0.261 -2.952 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.210 0.037 -4.157 1.00 0.00 H new ATOM 68 N ASP A 6 0.472 -2.350 -2.935 1.00 0.00 N ATOM 69 CA ASP A 6 0.728 -3.641 -2.292 1.00 0.00 C ATOM 70 C ASP A 6 -0.259 -3.877 -1.151 1.00 0.00 C ATOM 71 O ASP A 6 -0.994 -4.872 -1.150 1.00 0.00 O ATOM 72 CB ASP A 6 2.186 -3.726 -1.786 1.00 0.00 C ATOM 73 CG ASP A 6 2.585 -2.573 -0.869 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.584 -1.410 -1.331 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.897 -2.839 0.311 1.00 0.00 O ATOM 0 H ASP A 6 0.176 -1.621 -2.285 1.00 0.00 H new ATOM 0 HA ASP A 6 0.585 -4.426 -3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.322 -4.667 -1.252 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.858 -3.746 -2.644 1.00 0.00 H new ATOM 80 N MET A 7 -0.256 -2.940 -0.195 1.00 0.00 N ATOM 81 CA MET A 7 -1.135 -2.987 0.980 1.00 0.00 C ATOM 82 C MET A 7 -1.721 -1.607 1.278 1.00 0.00 C ATOM 83 O MET A 7 -1.550 -0.674 0.488 1.00 0.00 O ATOM 84 CB MET A 7 -0.372 -3.493 2.212 1.00 0.00 C ATOM 85 CG MET A 7 0.167 -4.918 2.084 1.00 0.00 C ATOM 86 SD MET A 7 -1.123 -6.178 1.896 1.00 0.00 S ATOM 87 CE MET A 7 -1.928 -6.140 3.501 1.00 0.00 C ATOM 0 H MET A 7 0.358 -2.126 -0.215 1.00 0.00 H new ATOM 0 HA MET A 7 -1.948 -3.677 0.755 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.462 -2.819 2.409 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.032 -3.444 3.078 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.837 -4.967 1.225 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.763 -5.151 2.966 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.616 -6.981 3.583 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.176 -6.209 4.287 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.481 -5.207 3.609 1.00 0.00 H new ATOM 97 N GLY A 8 -2.401 -1.491 2.433 1.00 0.00 N ATOM 98 CA GLY A 8 -3.004 -0.229 2.847 1.00 0.00 C ATOM 99 C GLY A 8 -2.001 0.718 3.487 1.00 0.00 C ATOM 100 O GLY A 8 -2.375 1.558 4.314 1.00 0.00 O ATOM 0 H GLY A 8 -2.542 -2.259 3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.454 0.256 1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.809 -0.430 3.553 1.00 0.00 H new ATOM 104 N PHE A 9 -0.729 0.567 3.092 1.00 0.00 N ATOM 105 CA PHE A 9 0.370 1.382 3.592 1.00 0.00 C ATOM 106 C PHE A 9 0.556 2.640 2.731 1.00 0.00 C ATOM 107 O PHE A 9 -0.150 3.634 2.935 1.00 0.00 O ATOM 108 CB PHE A 9 1.644 0.519 3.631 1.00 0.00 C ATOM 109 CG PHE A 9 1.631 -0.613 4.647 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.547 -1.481 4.780 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.726 -0.806 5.468 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.566 -2.504 5.708 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.750 -1.827 6.400 1.00 0.00 C ATOM 114 CZ PHE A 9 1.669 -2.677 6.519 1.00 0.00 C ATOM 0 H PHE A 9 -0.439 -0.133 2.409 1.00 0.00 H new ATOM 0 HA PHE A 9 0.147 1.728 4.601 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.806 0.094 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.495 1.166 3.843 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.319 -1.351 4.148 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.578 -0.148 5.380 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.281 -3.168 5.799 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.614 -1.959 7.034 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.686 -3.476 7.245 1.00 0.00 H new ATOM 124 N GLY A 10 1.492 2.591 1.774 1.00 0.00 N ATOM 125 CA GLY A 10 1.738 3.734 0.899 1.00 0.00 C ATOM 126 C GLY A 10 2.889 3.508 -0.061 1.00 0.00 C ATOM 127 O GLY A 10 4.021 3.917 0.221 1.00 0.00 O ATOM 0 H GLY A 10 2.083 1.780 1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.834 3.950 0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.948 4.613 1.509 1.00 0.00 H new ATOM 131 N LEU A 11 2.590 2.861 -1.212 1.00 0.00 N ATOM 132 CA LEU A 11 3.572 2.557 -2.275 1.00 0.00 C ATOM 133 C LEU A 11 4.798 1.771 -1.757 1.00 0.00 C ATOM 134 O LEU A 11 5.953 2.155 -1.999 1.00 0.00 O ATOM 135 CB LEU A 11 3.998 3.856 -2.990 1.00 0.00 C ATOM 136 CG LEU A 11 2.863 4.655 -3.659 1.00 0.00 C ATOM 137 CD1 LEU A 11 2.111 5.549 -2.672 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.371 5.438 -4.850 1.00 0.00 C ATOM 0 H LEU A 11 1.649 2.533 -1.429 1.00 0.00 H new ATOM 0 HA LEU A 11 3.079 1.901 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.493 4.502 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.737 3.604 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 11 2.139 3.927 -4.024 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.323 6.088 -3.197 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.669 4.934 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.804 6.263 -2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.547 5.991 -5.300 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.142 6.137 -4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.791 4.751 -5.585 1.00 0.00 H new ATOM 149 N PHE A 12 4.519 0.661 -1.054 1.00 0.00 N ATOM 150 CA PHE A 12 5.554 -0.217 -0.498 1.00 0.00 C ATOM 151 C PHE A 12 5.888 -1.356 -1.464 1.00 0.00 C ATOM 152 O PHE A 12 6.667 -2.260 -1.132 1.00 0.00 O ATOM 153 CB PHE A 12 5.083 -0.775 0.859 1.00 0.00 C ATOM 154 CG PHE A 12 5.003 0.241 1.985 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.473 1.511 1.797 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.465 -0.093 3.241 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.412 2.420 2.833 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.406 0.810 4.287 1.00 0.00 C ATOM 159 CZ PHE A 12 4.881 2.069 4.083 1.00 0.00 C ATOM 0 H PHE A 12 3.568 0.350 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 12 6.463 0.365 -0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.099 -1.225 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.761 -1.574 1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.102 1.792 0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.880 -1.076 3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.998 3.404 2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.771 0.529 5.264 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.837 2.777 4.897 1.00 0.00 H new ATOM 169 N ASP A 13 5.291 -1.290 -2.665 1.00 0.00 N ATOM 170 CA ASP A 13 5.503 -2.295 -3.712 1.00 0.00 C ATOM 171 C ASP A 13 6.612 -1.842 -4.667 1.00 0.00 C ATOM 172 O ASP A 13 7.479 -2.676 -5.004 1.00 0.00 O ATOM 173 CB ASP A 13 4.189 -2.537 -4.481 1.00 0.00 C ATOM 174 CG ASP A 13 4.255 -3.700 -5.466 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.466 -4.852 -5.022 1.00 0.00 O ATOM 176 OD2 ASP A 13 4.096 -3.456 -6.680 1.00 0.00 O ATOM 177 OXT ASP A 13 6.601 -0.658 -5.066 1.00 0.00 O ATOM 0 H ASP A 13 4.652 -0.542 -2.934 1.00 0.00 H new ATOM 0 HA ASP A 13 5.813 -3.231 -3.248 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.389 -2.725 -3.764 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.924 -1.629 -5.023 1.00 0.00 H new TER 182 ASP A 13