USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 6 SER OG : rot 180:sc= 0.456 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -171:sc=-0.00663 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.365 5.881 -4.925 1.00 0.00 N ATOM 72 CA GLU A 5 -3.639 6.578 -5.035 1.00 0.00 C ATOM 73 C GLU A 5 -4.744 5.683 -4.477 1.00 0.00 C ATOM 74 O GLU A 5 -5.619 6.148 -3.750 1.00 0.00 O ATOM 75 CB GLU A 5 -3.910 6.911 -6.506 1.00 0.00 C ATOM 76 CG GLU A 5 -2.835 7.849 -7.063 1.00 0.00 C ATOM 77 CD GLU A 5 -3.062 8.144 -8.542 1.00 0.00 C ATOM 78 OE1 GLU A 5 -2.977 7.180 -9.334 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.318 9.327 -8.856 1.00 0.00 O ATOM 0 HA GLU A 5 -3.611 7.507 -4.466 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.935 5.992 -7.092 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.890 7.378 -6.602 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.838 8.782 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.852 7.398 -6.928 1.00 0.00 H new ATOM 86 N SER A 6 -4.686 4.392 -4.824 1.00 0.00 N ATOM 87 CA SER A 6 -5.590 3.359 -4.352 1.00 0.00 C ATOM 88 C SER A 6 -4.850 2.023 -4.355 1.00 0.00 C ATOM 89 O SER A 6 -3.791 1.899 -4.973 1.00 0.00 O ATOM 90 CB SER A 6 -6.828 3.299 -5.255 1.00 0.00 C ATOM 91 OG SER A 6 -6.456 2.981 -6.581 1.00 0.00 O ATOM 0 H SER A 6 -3.979 4.034 -5.466 1.00 0.00 H new ATOM 0 HA SER A 6 -5.922 3.583 -3.338 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.526 2.552 -4.877 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.347 4.258 -5.236 1.00 0.00 H new ATOM 0 HG SER A 6 -7.256 2.944 -7.145 1.00 0.00 H new ATOM 97 N VAL A 7 -5.427 1.016 -3.690 1.00 0.00 N ATOM 98 CA VAL A 7 -4.915 -0.348 -3.716 1.00 0.00 C ATOM 99 C VAL A 7 -4.889 -0.884 -5.151 1.00 0.00 C ATOM 100 O VAL A 7 -3.947 -1.576 -5.528 1.00 0.00 O ATOM 101 CB VAL A 7 -5.714 -1.260 -2.766 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.586 -0.771 -1.317 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.199 -1.385 -3.136 1.00 0.00 C ATOM 0 H VAL A 7 -6.264 1.130 -3.119 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.888 -0.341 -3.352 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.277 -2.253 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.157 -1.427 -0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.537 -0.783 -1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.973 0.245 -1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.697 -2.042 -2.423 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.665 -0.400 -3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.290 -1.802 -4.139 1.00 0.00 H new ATOM 113 N ALA A 8 -5.901 -0.533 -5.956 1.00 0.00 N ATOM 114 CA ALA A 8 -5.984 -0.902 -7.360 1.00 0.00 C ATOM 115 C ALA A 8 -4.832 -0.280 -8.149 1.00 0.00 C ATOM 116 O ALA A 8 -4.106 -0.997 -8.831 1.00 0.00 O ATOM 117 CB ALA A 8 -7.341 -0.478 -7.927 1.00 0.00 C ATOM 0 H ALA A 8 -6.693 0.024 -5.637 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.896 -1.985 -7.451 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.399 -0.756 -8.979 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.138 -0.977 -7.375 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.454 0.602 -7.831 1.00 0.00 H new ATOM 123 N ALA A 9 -4.653 1.043 -8.052 1.00 0.00 N ATOM 124 CA ALA A 9 -3.592 1.750 -8.760 1.00 0.00 C ATOM 125 C ALA A 9 -2.214 1.192 -8.397 1.00 0.00 C ATOM 126 O ALA A 9 -1.398 0.952 -9.284 1.00 0.00 O ATOM 127 CB ALA A 9 -3.669 3.248 -8.456 1.00 0.00 C ATOM 0 H ALA A 9 -5.242 1.648 -7.480 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.734 1.600 -9.830 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.873 3.769 -8.989 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.635 3.636 -8.779 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.553 3.408 -7.384 1.00 0.00 H new ATOM 133 N LEU A 10 -1.969 0.964 -7.101 1.00 0.00 N ATOM 134 CA LEU A 10 -0.721 0.402 -6.607 1.00 0.00 C ATOM 135 C LEU A 10 -0.505 -1.001 -7.183 1.00 0.00 C ATOM 136 O LEU A 10 0.574 -1.291 -7.693 1.00 0.00 O ATOM 137 CB LEU A 10 -0.723 0.440 -5.069 1.00 0.00 C ATOM 138 CG LEU A 10 0.585 0.028 -4.367 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.760 -1.491 -4.256 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.829 0.663 -5.001 1.00 0.00 C ATOM 0 H LEU A 10 -2.643 1.169 -6.364 1.00 0.00 H new ATOM 0 HA LEU A 10 0.127 0.999 -6.943 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.975 1.453 -4.754 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.521 -0.212 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 10 0.488 0.421 -3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.701 -1.713 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.067 -1.912 -3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.771 -1.930 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.719 0.335 -4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.902 0.357 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.751 1.749 -4.946 1.00 0.00 H new ATOM 152 N ARG A 11 -1.533 -1.856 -7.130 1.00 0.00 N ATOM 153 CA ARG A 11 -1.516 -3.210 -7.673 1.00 0.00 C ATOM 154 C ARG A 11 -1.141 -3.213 -9.162 1.00 0.00 C ATOM 155 O ARG A 11 -0.253 -3.961 -9.568 1.00 0.00 O ATOM 156 CB ARG A 11 -2.880 -3.859 -7.400 1.00 0.00 C ATOM 157 CG ARG A 11 -3.041 -5.258 -8.004 1.00 0.00 C ATOM 158 CD ARG A 11 -4.301 -5.937 -7.454 1.00 0.00 C ATOM 159 NE ARG A 11 -5.495 -5.095 -7.618 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.662 -5.287 -6.981 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.855 -6.371 -6.216 1.00 0.00 N ATOM 162 NH2 ARG A 11 -7.644 -4.385 -7.106 1.00 0.00 N ATOM 0 H ARG A 11 -2.423 -1.613 -6.695 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.745 -3.802 -7.180 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.031 -3.921 -6.322 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.663 -3.212 -7.795 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.103 -5.187 -9.090 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.164 -5.863 -7.774 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.454 -6.887 -7.966 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.159 -6.164 -6.397 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.433 -4.307 -8.263 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.111 -7.061 -6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.746 -6.505 -5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.504 -3.556 -7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.532 -4.527 -6.624 1.00 0.00 H new ATOM 176 N ARG A 12 -1.788 -2.363 -9.970 1.00 0.00 N ATOM 177 CA ARG A 12 -1.469 -2.216 -11.387 1.00 0.00 C ATOM 178 C ARG A 12 -0.014 -1.775 -11.572 1.00 0.00 C ATOM 179 O ARG A 12 0.704 -2.345 -12.388 1.00 0.00 O ATOM 180 CB ARG A 12 -2.420 -1.211 -12.064 1.00 0.00 C ATOM 181 CG ARG A 12 -3.682 -1.865 -12.645 1.00 0.00 C ATOM 182 CD ARG A 12 -4.676 -2.323 -11.578 1.00 0.00 C ATOM 183 NE ARG A 12 -5.795 -3.057 -12.178 1.00 0.00 N ATOM 184 CZ ARG A 12 -6.817 -3.580 -11.482 1.00 0.00 C ATOM 185 NH1 ARG A 12 -6.888 -3.426 -10.152 1.00 0.00 N ATOM 186 NH2 ARG A 12 -7.775 -4.263 -12.122 1.00 0.00 N ATOM 0 H ARG A 12 -2.547 -1.759 -9.655 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.601 -3.188 -11.862 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.714 -0.453 -11.338 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.885 -0.697 -12.863 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.176 -1.157 -13.310 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.391 -2.723 -13.252 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.168 -2.958 -10.852 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.055 -1.458 -11.034 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.797 -3.178 -13.191 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.161 -2.907 -9.659 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.669 -3.828 -9.633 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.726 -4.384 -13.134 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.554 -4.662 -11.598 1.00 0.00 H new ATOM 200 N CYS A 13 0.409 -0.752 -10.821 1.00 0.00 N ATOM 201 CA CYS A 13 1.735 -0.157 -10.919 1.00 0.00 C ATOM 202 C CYS A 13 2.844 -1.170 -10.621 1.00 0.00 C ATOM 203 O CYS A 13 3.780 -1.290 -11.408 1.00 0.00 O ATOM 204 CB CYS A 13 1.792 1.062 -9.994 1.00 0.00 C ATOM 205 SG CYS A 13 3.407 1.852 -9.765 1.00 0.00 S ATOM 0 H CYS A 13 -0.178 -0.309 -10.114 1.00 0.00 H new ATOM 0 HA CYS A 13 1.911 0.167 -11.945 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.101 1.811 -10.380 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.421 0.761 -9.014 1.00 0.00 H new ATOM 0 HG CYS A 13 3.284 2.865 -8.959 1.00 0.00 H new ATOM 210 N MET A 14 2.754 -1.895 -9.499 1.00 0.00 N ATOM 211 CA MET A 14 3.777 -2.861 -9.121 1.00 0.00 C ATOM 212 C MET A 14 3.822 -4.032 -10.109 1.00 0.00 C ATOM 213 O MET A 14 4.909 -4.459 -10.491 1.00 0.00 O ATOM 214 CB MET A 14 3.626 -3.302 -7.656 1.00 0.00 C ATOM 215 CG MET A 14 2.438 -4.234 -7.402 1.00 0.00 C ATOM 216 SD MET A 14 2.113 -4.640 -5.665 1.00 0.00 S ATOM 217 CE MET A 14 3.656 -5.479 -5.221 1.00 0.00 C ATOM 0 H MET A 14 1.979 -1.826 -8.840 1.00 0.00 H new ATOM 0 HA MET A 14 4.749 -2.372 -9.183 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.541 -3.804 -7.343 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.519 -2.416 -7.030 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.543 -3.774 -7.822 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.605 -5.163 -7.948 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.554 -5.931 -4.234 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.872 -6.255 -5.955 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.472 -4.756 -5.206 1.00 0.00 H new