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+ -161:sc= 0.00902 (180deg=0) USER MOD Single : A 3 SER OG : rot 13:sc= 0.585 USER MOD Single : A 7 MET CE :methyl -169:sc= 0 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.455 1.844 4.270 1.00 0.00 N ATOM 2 CA GLU A 1 -7.015 0.792 3.318 1.00 0.00 C ATOM 3 C GLU A 1 -6.919 1.364 1.900 1.00 0.00 C ATOM 4 O GLU A 1 -7.877 1.971 1.407 1.00 0.00 O ATOM 5 CB GLU A 1 -8.028 -0.368 3.386 1.00 0.00 C ATOM 6 CG GLU A 1 -7.603 -1.636 2.642 1.00 0.00 C ATOM 7 CD GLU A 1 -8.634 -2.746 2.736 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.774 -2.544 2.263 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.302 -3.818 3.281 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.213 1.557 5.240 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.976 2.739 4.044 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.484 1.973 4.193 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.024 0.426 3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.202 -0.619 4.432 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.979 -0.026 2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.429 -1.395 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.656 -1.990 3.049 1.00 0.00 H new ATOM 18 N GLU A 2 -5.756 1.158 1.265 1.00 0.00 N ATOM 19 CA GLU A 2 -5.502 1.639 -0.095 1.00 0.00 C ATOM 20 C GLU A 2 -5.326 0.473 -1.071 1.00 0.00 C ATOM 21 O GLU A 2 -6.177 0.264 -1.941 1.00 0.00 O ATOM 22 CB GLU A 2 -4.271 2.564 -0.114 1.00 0.00 C ATOM 23 CG GLU A 2 -4.439 3.881 0.652 1.00 0.00 C ATOM 24 CD GLU A 2 -4.495 3.723 2.168 1.00 0.00 C ATOM 25 OE1 GLU A 2 -3.503 3.240 2.751 1.00 0.00 O ATOM 26 OE2 GLU A 2 -5.531 4.085 2.764 1.00 0.00 O ATOM 0 H GLU A 2 -4.971 0.656 1.679 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.370 2.212 -0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.422 2.023 0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.023 2.793 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.612 4.544 0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.353 4.369 0.315 1.00 0.00 H new ATOM 33 N SER A 3 -4.212 -0.291 -0.915 1.00 0.00 N ATOM 34 CA SER A 3 -3.885 -1.465 -1.764 1.00 0.00 C ATOM 35 C SER A 3 -3.871 -1.139 -3.265 1.00 0.00 C ATOM 36 O SER A 3 -3.793 -2.050 -4.103 1.00 0.00 O ATOM 37 CB SER A 3 -4.835 -2.639 -1.479 1.00 0.00 C ATOM 38 OG SER A 3 -6.186 -2.273 -1.698 1.00 0.00 O ATOM 0 H SER A 3 -3.514 -0.108 -0.194 1.00 0.00 H new ATOM 0 HA SER A 3 -2.870 -1.757 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.576 -3.483 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.708 -2.970 -0.448 1.00 0.00 H new ATOM 0 HG SER A 3 -6.220 -1.420 -2.179 1.00 0.00 H new ATOM 44 N ASP A 4 -3.909 0.165 -3.593 1.00 0.00 N ATOM 45 CA ASP A 4 -3.867 0.624 -4.988 1.00 0.00 C ATOM 46 C ASP A 4 -2.434 0.517 -5.518 1.00 0.00 C ATOM 47 O ASP A 4 -2.155 0.833 -6.682 1.00 0.00 O ATOM 48 CB ASP A 4 -4.403 2.067 -5.109 1.00 0.00 C ATOM 49 CG ASP A 4 -3.649 3.082 -4.256 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.652 2.942 -3.015 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.057 4.016 -4.834 1.00 0.00 O ATOM 0 H ASP A 4 -3.969 0.918 -2.908 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.512 -0.013 -5.593 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.352 2.376 -6.153 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.455 2.078 -4.824 1.00 0.00 H new ATOM 56 N ASP A 5 -1.549 0.053 -4.622 1.00 0.00 N ATOM 57 CA ASP A 5 -0.130 -0.135 -4.916 1.00 0.00 C ATOM 58 C ASP A 5 0.298 -1.551 -4.537 1.00 0.00 C ATOM 59 O ASP A 5 0.697 -2.339 -5.402 1.00 0.00 O ATOM 60 CB ASP A 5 0.705 0.899 -4.149 1.00 0.00 C ATOM 61 CG ASP A 5 0.395 2.331 -4.553 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.625 2.687 -5.732 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.080 3.099 -3.691 1.00 0.00 O ATOM 0 H ASP A 5 -1.805 -0.202 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 5 0.035 0.005 -5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.526 0.782 -3.080 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.763 0.701 -4.318 1.00 0.00 H new ATOM 68 N ASP A 6 0.190 -1.857 -3.230 1.00 0.00 N ATOM 69 CA ASP A 6 0.535 -3.166 -2.676 1.00 0.00 C ATOM 70 C ASP A 6 -0.384 -3.504 -1.504 1.00 0.00 C ATOM 71 O ASP A 6 -1.072 -4.532 -1.515 1.00 0.00 O ATOM 72 CB ASP A 6 2.019 -3.206 -2.244 1.00 0.00 C ATOM 73 CG ASP A 6 2.405 -2.099 -1.268 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.295 -0.908 -1.637 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.817 -2.426 -0.135 1.00 0.00 O ATOM 0 H ASP A 6 -0.142 -1.194 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 6 0.393 -3.918 -3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.228 -4.172 -1.785 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.648 -3.132 -3.131 1.00 0.00 H new ATOM 80 N MET A 7 -0.378 -2.610 -0.505 1.00 0.00 N ATOM 81 CA MET A 7 -1.196 -2.745 0.707 1.00 0.00 C ATOM 82 C MET A 7 -1.801 -1.394 1.094 1.00 0.00 C ATOM 83 O MET A 7 -1.738 -0.438 0.315 1.00 0.00 O ATOM 84 CB MET A 7 -0.354 -3.286 1.875 1.00 0.00 C ATOM 85 CG MET A 7 0.233 -4.678 1.642 1.00 0.00 C ATOM 86 SD MET A 7 -1.016 -5.979 1.452 1.00 0.00 S ATOM 87 CE MET A 7 -1.735 -6.057 3.096 1.00 0.00 C ATOM 0 H MET A 7 0.198 -1.768 -0.516 1.00 0.00 H new ATOM 0 HA MET A 7 -1.999 -3.451 0.495 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.461 -2.590 2.071 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.974 -3.312 2.771 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.857 -4.654 0.749 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.884 -4.932 2.479 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.371 -6.938 3.173 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.939 -6.118 3.839 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.331 -5.162 3.275 1.00 0.00 H new ATOM 97 N GLY A 8 -2.371 -1.324 2.311 1.00 0.00 N ATOM 98 CA GLY A 8 -2.970 -0.090 2.809 1.00 0.00 C ATOM 99 C GLY A 8 -1.937 0.841 3.421 1.00 0.00 C ATOM 100 O GLY A 8 -2.267 1.670 4.278 1.00 0.00 O ATOM 0 H GLY A 8 -2.425 -2.109 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.479 0.421 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.727 -0.331 3.555 1.00 0.00 H new ATOM 104 N PHE A 9 -0.684 0.683 2.969 1.00 0.00 N ATOM 105 CA PHE A 9 0.445 1.472 3.433 1.00 0.00 C ATOM 106 C PHE A 9 0.660 2.697 2.528 1.00 0.00 C ATOM 107 O PHE A 9 -0.068 3.687 2.652 1.00 0.00 O ATOM 108 CB PHE A 9 1.686 0.563 3.477 1.00 0.00 C ATOM 109 CG PHE A 9 1.629 -0.573 4.487 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.526 -1.424 4.588 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.700 -0.790 5.332 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.506 -2.453 5.512 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.685 -1.817 6.257 1.00 0.00 C ATOM 114 CZ PHE A 9 1.586 -2.648 6.347 1.00 0.00 C ATOM 0 H PHE A 9 -0.433 -0.008 2.262 1.00 0.00 H new ATOM 0 HA PHE A 9 0.252 1.856 4.435 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.838 0.137 2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.558 1.178 3.697 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.322 -1.277 3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.564 -0.146 5.269 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.354 -3.103 5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.532 -1.969 6.909 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.572 -3.450 7.070 1.00 0.00 H new ATOM 124 N GLY A 10 1.646 2.622 1.620 1.00 0.00 N ATOM 125 CA GLY A 10 1.920 3.730 0.708 1.00 0.00 C ATOM 126 C GLY A 10 3.042 3.423 -0.263 1.00 0.00 C ATOM 127 O GLY A 10 4.197 3.771 0.001 1.00 0.00 O ATOM 0 H GLY A 10 2.257 1.814 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.015 3.967 0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.178 4.617 1.287 1.00 0.00 H new ATOM 131 N LEU A 11 2.688 2.762 -1.393 1.00 0.00 N ATOM 132 CA LEU A 11 3.634 2.362 -2.462 1.00 0.00 C ATOM 133 C LEU A 11 4.482 1.157 -2.048 1.00 0.00 C ATOM 134 O LEU A 11 4.372 0.088 -2.657 1.00 0.00 O ATOM 135 CB LEU A 11 4.533 3.540 -2.893 1.00 0.00 C ATOM 136 CG LEU A 11 3.832 4.721 -3.600 1.00 0.00 C ATOM 137 CD1 LEU A 11 4.752 5.931 -3.619 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.426 4.368 -5.033 1.00 0.00 C ATOM 0 H LEU A 11 1.725 2.489 -1.589 1.00 0.00 H new ATOM 0 HA LEU A 11 3.033 2.065 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.039 3.925 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.305 3.154 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 11 2.925 4.949 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.252 6.760 -4.119 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.997 6.218 -2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.668 5.683 -4.155 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.936 5.226 -5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.314 4.104 -5.608 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.738 3.522 -5.019 1.00 0.00 H new ATOM 149 N PHE A 12 5.315 1.354 -1.000 1.00 0.00 N ATOM 150 CA PHE A 12 6.219 0.319 -0.426 1.00 0.00 C ATOM 151 C PHE A 12 6.736 -0.700 -1.455 1.00 0.00 C ATOM 152 O PHE A 12 7.868 -0.579 -1.938 1.00 0.00 O ATOM 153 CB PHE A 12 5.522 -0.395 0.755 1.00 0.00 C ATOM 154 CG PHE A 12 5.293 0.468 1.984 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.700 1.722 1.905 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.682 0.010 3.225 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.507 2.493 3.031 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.491 0.775 4.362 1.00 0.00 C ATOM 159 CZ PHE A 12 4.902 2.019 4.264 1.00 0.00 C ATOM 0 H PHE A 12 5.382 2.251 -0.518 1.00 0.00 H new ATOM 0 HA PHE A 12 7.104 0.846 -0.069 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.560 -0.775 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.122 -1.258 1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.384 2.100 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.144 -0.963 3.311 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.047 3.467 2.948 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.803 0.399 5.325 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.751 2.619 5.149 1.00 0.00 H new ATOM 169 N ASP A 13 5.894 -1.692 -1.769 1.00 0.00 N ATOM 170 CA ASP A 13 6.230 -2.747 -2.729 1.00 0.00 C ATOM 171 C ASP A 13 5.459 -2.539 -4.035 1.00 0.00 C ATOM 172 O ASP A 13 6.029 -2.820 -5.110 1.00 0.00 O ATOM 173 CB ASP A 13 5.917 -4.128 -2.121 1.00 0.00 C ATOM 174 CG ASP A 13 6.407 -5.301 -2.965 1.00 0.00 C ATOM 175 OD1 ASP A 13 7.636 -5.423 -3.169 1.00 0.00 O ATOM 176 OD2 ASP A 13 5.557 -6.095 -3.420 1.00 0.00 O ATOM 177 OXT ASP A 13 4.291 -2.101 -3.968 1.00 0.00 O ATOM 0 H ASP A 13 4.962 -1.785 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 13 7.296 -2.701 -2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.371 -4.190 -1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.839 -4.218 -1.983 1.00 0.00 H new TER 182 ASP A 13