USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 136 GLN : amide:sc= -0.0352 X(o=-0.035,f=-0.035) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 170:sc= -0.214 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.648 1.243 -1.395 1.00 0.00 N ATOM 94 CA ASP A 134 6.692 2.178 -2.053 1.00 0.00 C ATOM 95 C ASP A 134 6.071 3.076 -0.947 1.00 0.00 C ATOM 96 O ASP A 134 4.938 2.873 -0.499 1.00 0.00 O ATOM 97 CB ASP A 134 5.631 1.387 -2.871 1.00 0.00 C ATOM 98 CG ASP A 134 6.184 0.704 -4.132 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.738 -0.395 -4.119 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.996 1.463 -5.259 1.00 0.00 O ATOM 0 HA ASP A 134 7.198 2.820 -2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.185 0.629 -2.228 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.832 2.069 -3.162 1.00 0.00 H new ATOM 106 N GLU A 135 6.845 4.094 -0.525 1.00 0.00 N ATOM 107 CA GLU A 135 6.420 5.076 0.516 1.00 0.00 C ATOM 108 C GLU A 135 5.468 6.159 -0.081 1.00 0.00 C ATOM 109 O GLU A 135 4.371 6.351 0.452 1.00 0.00 O ATOM 110 CB GLU A 135 7.673 5.706 1.189 1.00 0.00 C ATOM 111 CG GLU A 135 8.508 4.713 2.034 1.00 0.00 C ATOM 112 CD GLU A 135 9.780 5.341 2.607 1.00 0.00 C ATOM 113 OE1 GLU A 135 9.816 5.936 3.684 1.00 0.00 O ATOM 114 OE2 GLU A 135 10.864 5.160 1.785 1.00 0.00 O ATOM 0 H GLU A 135 7.782 4.267 -0.889 1.00 0.00 H new ATOM 0 HA GLU A 135 5.850 4.553 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.311 6.133 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.353 6.529 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.895 4.335 2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.778 3.856 1.417 1.00 0.00 H new ATOM 122 N GLN A 136 5.862 6.826 -1.187 1.00 0.00 N ATOM 123 CA GLN A 136 4.971 7.749 -1.949 1.00 0.00 C ATOM 124 C GLN A 136 3.826 7.083 -2.791 1.00 0.00 C ATOM 125 O GLN A 136 2.929 7.811 -3.226 1.00 0.00 O ATOM 126 CB GLN A 136 5.854 8.687 -2.833 1.00 0.00 C ATOM 127 CG GLN A 136 6.896 8.090 -3.819 1.00 0.00 C ATOM 128 CD GLN A 136 6.334 7.273 -4.998 1.00 0.00 C ATOM 129 OE1 GLN A 136 5.492 7.743 -5.764 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.788 6.041 -5.174 1.00 0.00 N ATOM 0 H GLN A 136 6.799 6.746 -1.581 1.00 0.00 H new ATOM 0 HA GLN A 136 4.420 8.312 -1.196 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.177 9.309 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.394 9.351 -2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.491 8.908 -4.224 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.575 7.451 -3.254 1.00 0.00 H new ATOM 0 HE21 GLN A 136 7.485 5.658 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 136 6.440 5.475 -5.948 1.00 0.00 H new ATOM 139 N PHE A 137 3.838 5.750 -3.016 1.00 0.00 N ATOM 140 CA PHE A 137 2.796 5.033 -3.791 1.00 0.00 C ATOM 141 C PHE A 137 2.078 4.034 -2.843 1.00 0.00 C ATOM 142 O PHE A 137 2.710 3.178 -2.217 1.00 0.00 O ATOM 143 CB PHE A 137 3.448 4.320 -5.017 1.00 0.00 C ATOM 144 CG PHE A 137 2.481 3.445 -5.848 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.565 4.033 -6.727 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.439 2.060 -5.641 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.617 3.250 -7.381 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.490 1.280 -6.295 1.00 0.00 C ATOM 149 CZ PHE A 137 0.578 1.875 -7.163 1.00 0.00 C ATOM 0 H PHE A 137 4.573 5.137 -2.664 1.00 0.00 H new ATOM 0 HA PHE A 137 2.054 5.729 -4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.883 5.076 -5.670 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.268 3.695 -4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.593 5.099 -6.899 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.147 1.595 -4.970 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.088 3.709 -8.058 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.461 0.213 -6.129 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.160 1.270 -7.668 1.00 0.00 H new ATOM 159 N ILE A 138 0.739 4.129 -2.808 1.00 0.00 N ATOM 160 CA ILE A 138 -0.129 3.136 -2.118 1.00 0.00 C ATOM 161 C ILE A 138 -1.172 2.633 -3.186 1.00 0.00 C ATOM 162 O ILE A 138 -1.811 3.475 -3.830 1.00 0.00 O ATOM 163 CB ILE A 138 -0.770 3.656 -0.782 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.730 4.883 -0.902 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.333 3.958 0.266 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.217 4.523 -1.047 1.00 0.00 C ATOM 0 H ILE A 138 0.221 4.888 -3.251 1.00 0.00 H new ATOM 0 HA ILE A 138 0.471 2.300 -1.760 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.410 2.833 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.607 5.511 -0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.429 5.480 -1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.128 4.317 1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.896 3.048 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.007 4.721 -0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.807 5.436 -1.124 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.360 3.922 -1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.540 3.954 -0.175 1.00 0.00 H new ATOM 178 N PRO A 139 -1.395 1.305 -3.420 1.00 0.00 N ATOM 179 CA PRO A 139 -2.351 0.804 -4.448 1.00 0.00 C ATOM 180 C PRO A 139 -3.850 0.822 -4.001 1.00 0.00 C ATOM 181 O PRO A 139 -4.198 1.256 -2.896 1.00 0.00 O ATOM 182 CB PRO A 139 -1.782 -0.613 -4.695 1.00 0.00 C ATOM 183 CG PRO A 139 -1.212 -1.064 -3.353 1.00 0.00 C ATOM 184 CD PRO A 139 -0.644 0.222 -2.760 1.00 0.00 C ATOM 0 HA PRO A 139 -2.407 1.426 -5.341 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.560 -1.294 -5.039 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.010 -0.597 -5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.982 -1.495 -2.714 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.440 -1.823 -3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.776 0.251 -1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.425 0.308 -2.953 1.00 0.00 H new ATOM 192 N LYS A 140 -4.730 0.328 -4.896 1.00 0.00 N ATOM 193 CA LYS A 140 -6.181 0.168 -4.629 1.00 0.00 C ATOM 194 C LYS A 140 -6.371 -1.064 -3.693 1.00 0.00 C ATOM 195 O LYS A 140 -6.101 -2.212 -4.060 1.00 0.00 O ATOM 196 CB LYS A 140 -6.925 0.025 -5.984 1.00 0.00 C ATOM 197 CG LYS A 140 -8.467 0.056 -5.879 1.00 0.00 C ATOM 198 CD LYS A 140 -9.161 0.012 -7.254 1.00 0.00 C ATOM 199 CE LYS A 140 -10.696 0.055 -7.147 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.332 0.035 -8.476 1.00 0.00 N ATOM 0 H LYS A 140 -4.456 0.026 -5.831 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.603 1.036 -4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.603 0.828 -6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.625 -0.913 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.803 -0.791 -5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.772 0.960 -5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.819 0.854 -7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.863 -0.896 -7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.045 -0.797 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.999 0.955 -6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.366 0.065 -8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.018 0.861 -9.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.062 -0.835 -8.977 1.00 0.00 H new ATOM 213 N GLY A 141 -6.828 -0.757 -2.477 1.00 0.00 N ATOM 214 CA GLY A 141 -6.891 -1.727 -1.354 1.00 0.00 C ATOM 215 C GLY A 141 -6.114 -1.339 -0.067 1.00 0.00 C ATOM 216 O GLY A 141 -6.449 -1.863 0.999 1.00 0.00 O ATOM 0 H GLY A 141 -7.169 0.172 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.938 -1.877 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.511 -2.685 -1.708 1.00 0.00 H new ATOM 220 N CYS A 142 -5.110 -0.440 -0.140 1.00 0.00 N ATOM 221 CA CYS A 142 -4.417 0.126 1.051 1.00 0.00 C ATOM 222 C CYS A 142 -5.347 1.142 1.781 1.00 0.00 C ATOM 223 O CYS A 142 -5.828 0.837 2.876 1.00 0.00 O ATOM 224 CB CYS A 142 -3.057 0.710 0.601 1.00 0.00 C ATOM 225 SG CYS A 142 -2.289 1.647 1.943 1.00 0.00 S ATOM 0 H CYS A 142 -4.752 -0.082 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.200 -0.645 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.394 -0.097 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.202 1.357 -0.264 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.065 1.944 1.620 1.00 0.00 H new