USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 CYS N :NH3+ 150:sc= 0.0974 (180deg=0.00239) USER MOD Single : A 5 TYR OH : rot -73:sc= 0.91 USER MOD Single : A 13 THR OG1 : rot 172:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.002 -4.171 1.502 1.00 0.00 N ATOM 2 CA CYS A 1 -4.549 -4.171 1.502 1.00 0.00 C ATOM 3 C CYS A 1 -4.069 -4.602 2.889 1.00 0.00 C ATOM 4 O CYS A 1 -4.693 -4.272 3.896 1.00 0.00 O ATOM 5 CB CYS A 1 -3.983 -2.807 1.100 1.00 0.00 C ATOM 6 SG CYS A 1 -4.412 -2.268 -0.595 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.349 -3.451 0.837 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.349 -5.107 1.211 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.349 -3.955 2.458 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.183 -4.877 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.342 -2.058 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.897 -2.838 1.192 1.00 0.00 H new ATOM 11 N PRO A 2 -2.934 -5.352 2.897 1.00 0.00 N ATOM 12 CA PRO A 2 -2.363 -5.832 4.144 1.00 0.00 C ATOM 13 C PRO A 2 -1.661 -4.699 4.897 1.00 0.00 C ATOM 14 O PRO A 2 -1.428 -3.629 4.338 1.00 0.00 O ATOM 15 CB PRO A 2 -1.418 -6.951 3.739 1.00 0.00 C ATOM 16 CG PRO A 2 -1.143 -6.749 2.258 1.00 0.00 C ATOM 17 CD PRO A 2 -2.168 -5.762 1.724 1.00 0.00 C ATOM 0 HA PRO A 2 -3.118 -6.199 4.839 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.495 -6.911 4.317 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.867 -7.927 3.923 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.133 -6.370 2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.212 -7.697 1.724 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.685 -4.908 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.810 -6.224 0.974 1.00 0.00 H new ATOM 25 N GLU A 3 -1.344 -4.975 6.154 1.00 0.00 N ATOM 26 CA GLU A 3 -0.673 -3.993 6.989 1.00 0.00 C ATOM 27 C GLU A 3 0.655 -3.575 6.354 1.00 0.00 C ATOM 28 O GLU A 3 1.464 -4.423 5.983 1.00 0.00 O ATOM 29 CB GLU A 3 -0.459 -4.532 8.404 1.00 0.00 C ATOM 30 CG GLU A 3 -1.796 -4.776 9.107 1.00 0.00 C ATOM 31 CD GLU A 3 -2.134 -6.268 9.139 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.320 -6.831 8.039 1.00 0.00 O ATOM 33 OE2 GLU A 3 -2.200 -6.810 10.263 1.00 0.00 O ATOM 0 H GLU A 3 -1.539 -5.864 6.614 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.310 -3.112 7.064 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.108 -5.462 8.361 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.135 -3.823 8.981 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.752 -4.387 10.124 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.587 -4.231 8.591 1.00 0.00 H new ATOM 40 N GLY A 4 0.837 -2.266 6.249 1.00 0.00 N ATOM 41 CA GLY A 4 2.053 -1.725 5.666 1.00 0.00 C ATOM 42 C GLY A 4 1.824 -1.306 4.212 1.00 0.00 C ATOM 43 O GLY A 4 2.711 -0.734 3.581 1.00 0.00 O ATOM 0 H GLY A 4 0.163 -1.565 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.389 -0.866 6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.846 -2.471 5.713 1.00 0.00 H new ATOM 47 N TYR A 5 0.630 -1.607 3.724 1.00 0.00 N ATOM 48 CA TYR A 5 0.273 -1.268 2.357 1.00 0.00 C ATOM 49 C TYR A 5 -1.037 -0.479 2.311 1.00 0.00 C ATOM 50 O TYR A 5 -1.922 -0.691 3.138 1.00 0.00 O ATOM 51 CB TYR A 5 0.078 -2.600 1.630 1.00 0.00 C ATOM 52 CG TYR A 5 1.370 -3.198 1.069 1.00 0.00 C ATOM 53 CD1 TYR A 5 2.166 -3.994 1.867 1.00 0.00 C ATOM 54 CD2 TYR A 5 1.739 -2.941 -0.236 1.00 0.00 C ATOM 55 CE1 TYR A 5 3.382 -4.556 1.339 1.00 0.00 C ATOM 56 CE2 TYR A 5 2.955 -3.504 -0.765 1.00 0.00 C ATOM 57 CZ TYR A 5 3.716 -4.284 0.049 1.00 0.00 C ATOM 58 OH TYR A 5 4.864 -4.815 -0.450 1.00 0.00 O ATOM 0 H TYR A 5 -0.103 -2.082 4.251 1.00 0.00 H new ATOM 0 HA TYR A 5 1.047 -0.651 1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.372 -3.315 2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.628 -2.456 0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.877 -4.196 2.888 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.116 -2.318 -0.861 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.015 -5.179 1.953 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.255 -3.311 -1.784 1.00 0.00 H new ATOM 0 HH TYR A 5 5.635 -4.344 -0.070 1.00 0.00 H new ATOM 68 N ILE A 6 -1.118 0.415 1.336 1.00 0.00 N ATOM 69 CA ILE A 6 -2.305 1.237 1.172 1.00 0.00 C ATOM 70 C ILE A 6 -2.608 1.395 -0.320 1.00 0.00 C ATOM 71 O ILE A 6 -1.729 1.203 -1.159 1.00 0.00 O ATOM 72 CB ILE A 6 -2.143 2.566 1.911 1.00 0.00 C ATOM 73 CG1 ILE A 6 -1.051 3.422 1.266 1.00 0.00 C ATOM 74 CG2 ILE A 6 -1.886 2.337 3.402 1.00 0.00 C ATOM 75 CD1 ILE A 6 -1.615 4.250 0.110 1.00 0.00 C ATOM 0 H ILE A 6 -0.381 0.588 0.652 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.170 0.752 1.624 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.078 3.120 1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.614 4.084 2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.249 2.780 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.775 3.298 3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.726 1.796 3.837 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.974 1.754 3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.818 4.849 -0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.029 3.584 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.400 4.908 0.483 1.00 0.00 H new ATOM 87 N LEU A 7 -3.854 1.744 -0.604 1.00 0.00 N ATOM 88 CA LEU A 7 -4.283 1.931 -1.980 1.00 0.00 C ATOM 89 C LEU A 7 -3.995 3.371 -2.408 1.00 0.00 C ATOM 90 O LEU A 7 -4.425 4.316 -1.749 1.00 0.00 O ATOM 91 CB LEU A 7 -5.748 1.521 -2.144 1.00 0.00 C ATOM 92 CG LEU A 7 -6.102 0.802 -3.447 1.00 0.00 C ATOM 93 CD1 LEU A 7 -5.728 -0.680 -3.375 1.00 0.00 C ATOM 94 CD2 LEU A 7 -7.576 1.005 -3.803 1.00 0.00 C ATOM 0 H LEU A 7 -4.580 1.902 0.095 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.718 1.281 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.019 0.874 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.366 2.416 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.513 1.244 -4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.990 -1.167 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.656 -0.777 -3.203 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.271 -1.153 -2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.801 0.484 -4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.201 0.607 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.777 2.069 -3.926 1.00 0.00 H new ATOM 106 N ASP A 8 -3.270 3.493 -3.511 1.00 0.00 N ATOM 107 CA ASP A 8 -2.920 4.802 -4.035 1.00 0.00 C ATOM 108 C ASP A 8 -3.461 4.937 -5.460 1.00 0.00 C ATOM 109 O ASP A 8 -4.438 5.647 -5.692 1.00 0.00 O ATOM 110 CB ASP A 8 -1.402 4.986 -4.086 1.00 0.00 C ATOM 111 CG ASP A 8 -0.786 5.628 -2.841 1.00 0.00 C ATOM 112 OD1 ASP A 8 -1.335 6.664 -2.407 1.00 0.00 O ATOM 113 OD2 ASP A 8 0.219 5.068 -2.352 1.00 0.00 O ATOM 0 H ASP A 8 -2.916 2.707 -4.056 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.353 5.556 -3.378 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.938 4.012 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.154 5.599 -4.953 1.00 0.00 H new ATOM 118 N ASP A 9 -2.802 4.244 -6.377 1.00 0.00 N ATOM 119 CA ASP A 9 -3.204 4.278 -7.773 1.00 0.00 C ATOM 120 C ASP A 9 -3.980 3.002 -8.106 1.00 0.00 C ATOM 121 O ASP A 9 -3.641 2.294 -9.053 1.00 0.00 O ATOM 122 CB ASP A 9 -1.986 4.345 -8.696 1.00 0.00 C ATOM 123 CG ASP A 9 -0.987 3.197 -8.533 1.00 0.00 C ATOM 124 OD1 ASP A 9 -0.779 2.786 -7.371 1.00 0.00 O ATOM 125 OD2 ASP A 9 -0.455 2.757 -9.575 1.00 0.00 O ATOM 0 H ASP A 9 -1.992 3.656 -6.181 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.820 5.164 -7.925 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.332 4.361 -9.729 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.466 5.287 -8.519 1.00 0.00 H new ATOM 130 N GLY A 10 -5.008 2.747 -7.310 1.00 0.00 N ATOM 131 CA GLY A 10 -5.835 1.569 -7.508 1.00 0.00 C ATOM 132 C GLY A 10 -5.023 0.289 -7.304 1.00 0.00 C ATOM 133 O GLY A 10 -5.361 -0.759 -7.853 1.00 0.00 O ATOM 0 H GLY A 10 -5.287 3.337 -6.526 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.673 1.587 -6.811 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.256 1.581 -8.513 1.00 0.00 H new ATOM 137 N PHE A 11 -3.968 0.415 -6.512 1.00 0.00 N ATOM 138 CA PHE A 11 -3.106 -0.719 -6.228 1.00 0.00 C ATOM 139 C PHE A 11 -2.498 -0.609 -4.829 1.00 0.00 C ATOM 140 O PHE A 11 -2.252 0.492 -4.340 1.00 0.00 O ATOM 141 CB PHE A 11 -1.980 -0.695 -7.264 1.00 0.00 C ATOM 142 CG PHE A 11 -2.369 -1.288 -8.620 1.00 0.00 C ATOM 143 CD1 PHE A 11 -2.776 -2.582 -8.705 1.00 0.00 C ATOM 144 CD2 PHE A 11 -2.307 -0.519 -9.740 1.00 0.00 C ATOM 145 CE1 PHE A 11 -3.137 -3.132 -9.964 1.00 0.00 C ATOM 146 CE2 PHE A 11 -2.668 -1.069 -10.999 1.00 0.00 C ATOM 147 CZ PHE A 11 -3.075 -2.363 -11.084 1.00 0.00 C ATOM 0 H PHE A 11 -3.691 1.285 -6.058 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.681 -1.644 -6.273 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.656 0.335 -7.409 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.126 -1.245 -6.870 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.825 -3.192 -7.815 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.984 0.509 -9.672 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.460 -4.160 -10.032 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.619 -0.459 -11.889 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.349 -2.781 -12.041 1.00 0.00 H new ATOM 157 N CYS A 12 -2.272 -1.766 -4.224 1.00 0.00 N ATOM 158 CA CYS A 12 -1.698 -1.814 -2.890 1.00 0.00 C ATOM 159 C CYS A 12 -0.207 -1.488 -2.997 1.00 0.00 C ATOM 160 O CYS A 12 0.579 -2.308 -3.470 1.00 0.00 O ATOM 161 CB CYS A 12 -1.940 -3.167 -2.217 1.00 0.00 C ATOM 162 SG CYS A 12 -3.701 -3.596 -1.968 1.00 0.00 S ATOM 0 H CYS A 12 -2.476 -2.678 -4.633 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.186 -1.075 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.473 -3.946 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.439 -3.170 -1.249 1.00 0.00 H new ATOM 167 N THR A 13 0.138 -0.289 -2.551 1.00 0.00 N ATOM 168 CA THR A 13 1.521 0.155 -2.591 1.00 0.00 C ATOM 169 C THR A 13 2.160 0.036 -1.206 1.00 0.00 C ATOM 170 O THR A 13 1.499 0.257 -0.192 1.00 0.00 O ATOM 171 CB THR A 13 1.545 1.578 -3.150 1.00 0.00 C ATOM 172 OG1 THR A 13 0.606 2.284 -2.344 1.00 0.00 O ATOM 173 CG2 THR A 13 0.961 1.662 -4.562 1.00 0.00 C ATOM 0 H THR A 13 -0.516 0.389 -2.160 1.00 0.00 H new ATOM 0 HA THR A 13 2.120 -0.477 -3.246 1.00 0.00 H new ATOM 0 HB THR A 13 2.571 1.947 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.646 3.240 -2.556 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.002 2.694 -4.912 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.540 1.028 -5.233 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.075 1.325 -4.548 1.00 0.00 H new ATOM 181 N ASP A 14 3.438 -0.314 -1.206 1.00 0.00 N ATOM 182 CA ASP A 14 4.173 -0.465 0.038 1.00 0.00 C ATOM 183 C ASP A 14 4.530 0.918 0.586 1.00 0.00 C ATOM 184 O ASP A 14 5.113 1.738 -0.122 1.00 0.00 O ATOM 185 CB ASP A 14 5.476 -1.237 -0.182 1.00 0.00 C ATOM 186 CG ASP A 14 6.088 -1.846 1.081 1.00 0.00 C ATOM 187 OD1 ASP A 14 6.208 -1.094 2.072 1.00 0.00 O ATOM 188 OD2 ASP A 14 6.422 -3.049 1.026 1.00 0.00 O ATOM 0 H ASP A 14 3.983 -0.497 -2.048 1.00 0.00 H new ATOM 0 HA ASP A 14 3.542 -1.014 0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.290 -2.036 -0.899 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.206 -0.566 -0.634 1.00 0.00 H new ATOM 193 N ILE A 15 4.165 1.135 1.841 1.00 0.00 N ATOM 194 CA ILE A 15 4.439 2.405 2.491 1.00 0.00 C ATOM 195 C ILE A 15 4.926 2.147 3.919 1.00 0.00 C ATOM 196 O ILE A 15 4.682 2.952 4.816 1.00 0.00 O ATOM 197 CB ILE A 15 3.216 3.321 2.415 1.00 0.00 C ATOM 198 CG1 ILE A 15 2.100 2.825 3.336 1.00 0.00 C ATOM 199 CG2 ILE A 15 2.739 3.479 0.970 1.00 0.00 C ATOM 200 CD1 ILE A 15 1.681 3.914 4.326 1.00 0.00 C ATOM 0 H ILE A 15 3.682 0.452 2.425 1.00 0.00 H new ATOM 0 HA ILE A 15 5.238 2.934 1.971 1.00 0.00 H new ATOM 0 HB ILE A 15 3.508 4.310 2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.240 2.520 2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.438 1.944 3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.869 4.135 0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.538 3.912 0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.470 2.503 0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.886 3.535 4.969 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.537 4.199 4.937 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.320 4.785 3.778 1.00 0.00 H new ATOM 212 N ASP A 16 5.606 1.022 4.084 1.00 0.00 N ATOM 213 CA ASP A 16 6.129 0.648 5.387 1.00 0.00 C ATOM 214 C ASP A 16 7.357 1.503 5.703 1.00 0.00 C ATOM 215 O ASP A 16 8.467 1.182 5.281 1.00 0.00 O ATOM 216 CB ASP A 16 6.557 -0.821 5.408 1.00 0.00 C ATOM 217 CG ASP A 16 6.947 -1.361 6.785 1.00 0.00 C ATOM 218 OD1 ASP A 16 6.081 -1.300 7.684 1.00 0.00 O ATOM 219 OD2 ASP A 16 8.102 -1.824 6.907 1.00 0.00 O ATOM 0 H ASP A 16 5.807 0.357 3.337 1.00 0.00 H new ATOM 0 HA ASP A 16 5.341 0.804 6.124 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.741 -1.427 5.014 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.403 -0.947 4.732 1.00 0.00 H new ATOM 224 N GLU A 17 7.118 2.575 6.443 1.00 0.00 N ATOM 225 CA GLU A 17 8.191 3.479 6.821 1.00 0.00 C ATOM 226 C GLU A 17 8.056 3.878 8.292 1.00 0.00 C ATOM 227 O GLU A 17 9.115 4.007 8.944 1.00 0.00 O ATOM 228 CB GLU A 17 8.211 4.714 5.918 1.00 0.00 C ATOM 229 CG GLU A 17 8.623 4.344 4.492 1.00 0.00 C ATOM 230 CD GLU A 17 8.873 5.598 3.651 1.00 0.00 C ATOM 231 OE1 GLU A 17 7.880 6.116 3.096 1.00 0.00 O ATOM 232 OE2 GLU A 17 10.052 6.009 3.582 1.00 0.00 O ATOM 233 OXT GLU A 17 6.894 4.045 8.731 1.00 0.00 O ATOM 0 H GLU A 17 6.196 2.838 6.791 1.00 0.00 H new ATOM 0 HA GLU A 17 9.140 2.959 6.691 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.224 5.177 5.907 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.905 5.452 6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.525 3.733 4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.842 3.741 4.029 1.00 0.00 H new TER 240 GLU A 17