USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N GLU A 135 7.948 4.254 2.415 1.00 0.00 N ATOM 107 CA GLU A 135 7.281 5.305 1.607 1.00 0.00 C ATOM 108 C GLU A 135 7.187 4.977 0.078 1.00 0.00 C ATOM 109 O GLU A 135 6.279 5.497 -0.576 1.00 0.00 O ATOM 110 CB GLU A 135 7.991 6.628 1.956 1.00 0.00 C ATOM 111 CG GLU A 135 9.481 6.770 1.558 1.00 0.00 C ATOM 112 CD GLU A 135 10.029 8.177 1.799 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.055 9.050 0.932 1.00 0.00 O ATOM 114 OE2 GLU A 135 10.482 8.345 3.083 1.00 0.00 O ATOM 0 HA GLU A 135 6.224 5.379 1.862 1.00 0.00 H new ATOM 0 HB2 GLU A 135 7.438 7.440 1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.916 6.775 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 135 10.074 6.052 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.596 6.516 0.504 1.00 0.00 H new ATOM 122 N GLN A 136 8.016 4.056 -0.474 1.00 0.00 N ATOM 123 CA GLN A 136 7.578 3.186 -1.616 1.00 0.00 C ATOM 124 C GLN A 136 6.573 2.023 -1.224 1.00 0.00 C ATOM 125 O GLN A 136 6.235 1.176 -2.056 1.00 0.00 O ATOM 126 CB GLN A 136 8.845 2.600 -2.308 1.00 0.00 C ATOM 127 CG GLN A 136 9.851 3.596 -2.937 1.00 0.00 C ATOM 128 CD GLN A 136 9.294 4.414 -4.116 1.00 0.00 C ATOM 129 OE1 GLN A 136 9.132 3.907 -5.226 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.994 5.688 -3.906 1.00 0.00 N ATOM 0 H GLN A 136 8.973 3.891 -0.162 1.00 0.00 H new ATOM 0 HA GLN A 136 7.011 3.823 -2.294 1.00 0.00 H new ATOM 0 HB2 GLN A 136 9.382 2.002 -1.572 1.00 0.00 H new ATOM 0 HB3 GLN A 136 8.514 1.919 -3.092 1.00 0.00 H new ATOM 0 HG2 GLN A 136 10.192 4.284 -2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 136 10.725 3.042 -3.278 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.132 6.099 -2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.625 6.257 -4.668 1.00 0.00 H new ATOM 139 N PHE A 137 6.047 2.053 0.013 1.00 0.00 N ATOM 140 CA PHE A 137 5.016 1.153 0.560 1.00 0.00 C ATOM 141 C PHE A 137 3.869 2.077 1.020 1.00 0.00 C ATOM 142 O PHE A 137 4.052 3.014 1.806 1.00 0.00 O ATOM 143 CB PHE A 137 5.600 0.370 1.776 1.00 0.00 C ATOM 144 CG PHE A 137 4.673 -0.372 2.765 1.00 0.00 C ATOM 145 CD1 PHE A 137 4.101 0.320 3.845 1.00 0.00 C ATOM 146 CD2 PHE A 137 4.512 -1.757 2.687 1.00 0.00 C ATOM 147 CE1 PHE A 137 3.391 -0.364 4.824 1.00 0.00 C ATOM 148 CE2 PHE A 137 3.802 -2.441 3.669 1.00 0.00 C ATOM 149 CZ PHE A 137 3.238 -1.745 4.736 1.00 0.00 C ATOM 0 H PHE A 137 6.348 2.747 0.698 1.00 0.00 H new ATOM 0 HA PHE A 137 4.674 0.421 -0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 137 6.296 -0.368 1.376 1.00 0.00 H new ATOM 0 HB3 PHE A 137 6.187 1.079 2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 137 4.214 1.392 3.915 1.00 0.00 H new ATOM 0 HD2 PHE A 137 4.942 -2.301 1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 137 2.958 0.176 5.653 1.00 0.00 H new ATOM 0 HE2 PHE A 137 3.688 -3.513 3.604 1.00 0.00 H new ATOM 0 HZ PHE A 137 2.682 -2.276 5.494 1.00 0.00 H new ATOM 159 N ILE A 138 2.656 1.748 0.588 1.00 0.00 N ATOM 160 CA ILE A 138 1.436 2.049 1.352 1.00 0.00 C ATOM 161 C ILE A 138 0.788 0.660 1.731 1.00 0.00 C ATOM 162 O ILE A 138 1.042 -0.363 1.076 1.00 0.00 O ATOM 163 CB ILE A 138 0.535 3.089 0.629 1.00 0.00 C ATOM 164 CG1 ILE A 138 0.149 2.678 -0.811 1.00 0.00 C ATOM 165 CG2 ILE A 138 1.220 4.491 0.667 1.00 0.00 C ATOM 166 CD1 ILE A 138 -1.147 3.340 -1.255 1.00 0.00 C ATOM 0 H ILE A 138 2.484 1.268 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 138 1.638 2.571 2.287 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.409 3.134 1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 138 0.951 2.953 -1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 138 0.041 1.595 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.587 5.219 0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.366 4.797 1.703 1.00 0.00 H new ATOM 0 HG23 ILE A 138 2.186 4.438 0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -1.386 3.027 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -1.955 3.044 -0.585 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -1.030 4.423 -1.227 1.00 0.00 H new ATOM 178 N PRO A 139 -0.020 0.557 2.820 1.00 0.00 N ATOM 179 CA PRO A 139 -0.471 -0.739 3.397 1.00 0.00 C ATOM 180 C PRO A 139 -1.459 -1.557 2.518 1.00 0.00 C ATOM 181 O PRO A 139 -1.928 -1.087 1.478 1.00 0.00 O ATOM 182 CB PRO A 139 -1.123 -0.298 4.731 1.00 0.00 C ATOM 183 CG PRO A 139 -0.858 1.197 4.902 1.00 0.00 C ATOM 184 CD PRO A 139 -0.616 1.715 3.493 1.00 0.00 C ATOM 0 HA PRO A 139 0.362 -1.435 3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.194 -0.498 4.718 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.704 -0.859 5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.707 1.698 5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 139 0.006 1.374 5.542 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -1.543 2.029 3.013 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.054 2.575 3.488 1.00 0.00 H new ATOM 192 N LYS A 140 -1.825 -2.761 3.000 1.00 0.00 N ATOM 193 CA LYS A 140 -2.953 -3.553 2.418 1.00 0.00 C ATOM 194 C LYS A 140 -4.348 -3.095 2.977 1.00 0.00 C ATOM 195 O LYS A 140 -5.116 -3.858 3.571 1.00 0.00 O ATOM 196 CB LYS A 140 -2.660 -5.068 2.604 1.00 0.00 C ATOM 197 CG LYS A 140 -2.489 -5.592 4.051 1.00 0.00 C ATOM 198 CD LYS A 140 -2.205 -7.107 4.118 1.00 0.00 C ATOM 199 CE LYS A 140 -2.056 -7.676 5.543 1.00 0.00 C ATOM 200 NZ LYS A 140 -0.817 -7.245 6.219 1.00 0.00 N ATOM 0 H LYS A 140 -1.364 -3.215 3.789 1.00 0.00 H new ATOM 0 HA LYS A 140 -3.021 -3.362 1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -3.471 -5.627 2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.751 -5.305 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.672 -5.054 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -3.393 -5.373 4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -3.013 -7.636 3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -1.291 -7.316 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -2.914 -7.368 6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -2.075 -8.765 5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.778 -7.662 7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.007 -7.561 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -0.805 -6.208 6.294 1.00 0.00 H new ATOM 213 N GLY A 141 -4.656 -1.816 2.725 1.00 0.00 N ATOM 214 CA GLY A 141 -5.887 -1.146 3.203 1.00 0.00 C ATOM 215 C GLY A 141 -6.251 0.230 2.588 1.00 0.00 C ATOM 216 O GLY A 141 -7.208 0.847 3.064 1.00 0.00 O ATOM 0 H GLY A 141 -4.053 -1.203 2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -6.724 -1.822 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.800 -1.017 4.282 1.00 0.00 H new ATOM 220 N CYS A 142 -5.567 0.677 1.517 1.00 0.00 N ATOM 221 CA CYS A 142 -5.921 1.910 0.763 1.00 0.00 C ATOM 222 C CYS A 142 -7.300 1.918 0.051 1.00 0.00 C ATOM 223 O CYS A 142 -8.050 2.893 0.156 1.00 0.00 O ATOM 224 CB CYS A 142 -4.823 2.109 -0.309 1.00 0.00 C ATOM 225 SG CYS A 142 -4.805 0.832 -1.582 1.00 0.00 S ATOM 0 H CYS A 142 -4.749 0.196 1.144 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.989 2.707 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.964 3.080 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.850 2.133 0.182 1.00 0.00 H new ATOM 0 HG CYS A 142 -3.856 1.083 -2.435 1.00 0.00 H new