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 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 93 N ASP A 134 7.255 1.258 -0.390 1.00 0.00 N ATOM 94 CA ASP A 134 6.414 2.024 -1.351 1.00 0.00 C ATOM 95 C ASP A 134 5.961 3.318 -0.615 1.00 0.00 C ATOM 96 O ASP A 134 4.831 3.427 -0.128 1.00 0.00 O ATOM 97 CB ASP A 134 5.219 1.161 -1.856 1.00 0.00 C ATOM 98 CG ASP A 134 5.606 -0.069 -2.693 1.00 0.00 C ATOM 99 OD1 ASP A 134 5.730 -0.041 -3.917 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.793 -1.189 -1.920 1.00 0.00 O ATOM 0 HA ASP A 134 6.972 2.291 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 134 4.643 0.826 -0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.561 1.794 -2.452 1.00 0.00 H new ATOM 106 N GLU A 135 6.872 4.308 -0.537 1.00 0.00 N ATOM 107 CA GLU A 135 6.632 5.586 0.199 1.00 0.00 C ATOM 108 C GLU A 135 5.755 6.579 -0.620 1.00 0.00 C ATOM 109 O GLU A 135 4.727 7.031 -0.108 1.00 0.00 O ATOM 110 CB GLU A 135 7.992 6.223 0.609 1.00 0.00 C ATOM 111 CG GLU A 135 8.785 5.412 1.661 1.00 0.00 C ATOM 112 CD GLU A 135 10.149 6.029 1.981 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.325 6.855 2.876 1.00 0.00 O ATOM 114 OE2 GLU A 135 11.139 5.554 1.159 1.00 0.00 O ATOM 0 H GLU A 135 7.791 4.255 -0.976 1.00 0.00 H new ATOM 0 HA GLU A 135 6.068 5.357 1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.608 6.340 -0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.807 7.223 1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 135 8.199 5.343 2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.928 4.395 1.297 1.00 0.00 H new ATOM 122 N GLN A 136 6.132 6.887 -1.878 1.00 0.00 N ATOM 123 CA GLN A 136 5.298 7.713 -2.800 1.00 0.00 C ATOM 124 C GLN A 136 4.070 6.968 -3.435 1.00 0.00 C ATOM 125 O GLN A 136 3.186 7.652 -3.960 1.00 0.00 O ATOM 126 CB GLN A 136 6.208 8.295 -3.924 1.00 0.00 C ATOM 127 CG GLN A 136 7.186 9.433 -3.529 1.00 0.00 C ATOM 128 CD GLN A 136 8.424 9.021 -2.708 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.454 9.158 -1.485 1.00 0.00 O ATOM 130 NE2 GLN A 136 9.464 8.516 -3.354 1.00 0.00 N ATOM 0 H GLN A 136 7.013 6.578 -2.288 1.00 0.00 H new ATOM 0 HA GLN A 136 4.863 8.503 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.794 7.476 -4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.564 8.665 -4.722 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.529 9.921 -4.442 1.00 0.00 H new ATOM 0 HG3 GLN A 136 6.631 10.178 -2.959 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.430 8.406 -4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 136 10.298 8.237 -2.838 1.00 0.00 H new ATOM 139 N PHE A 137 3.996 5.618 -3.386 1.00 0.00 N ATOM 140 CA PHE A 137 2.874 4.828 -3.948 1.00 0.00 C ATOM 141 C PHE A 137 2.108 4.140 -2.785 1.00 0.00 C ATOM 142 O PHE A 137 2.696 3.441 -1.953 1.00 0.00 O ATOM 143 CB PHE A 137 3.441 3.787 -4.963 1.00 0.00 C ATOM 144 CG PHE A 137 2.379 2.861 -5.602 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.522 3.341 -6.599 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.208 1.557 -5.121 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.505 2.531 -7.100 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.190 0.750 -5.623 1.00 0.00 C ATOM 149 CZ PHE A 137 0.339 1.238 -6.611 1.00 0.00 C ATOM 0 H PHE A 137 4.717 5.042 -2.953 1.00 0.00 H new ATOM 0 HA PHE A 137 2.174 5.472 -4.481 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.962 4.321 -5.757 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.182 3.170 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.649 4.343 -6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.869 1.175 -4.357 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.155 2.906 -7.868 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.061 -0.254 -5.246 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.451 0.612 -6.999 1.00 0.00 H new ATOM 159 N ILE A 138 0.775 4.300 -2.793 1.00 0.00 N ATOM 160 CA ILE A 138 -0.144 3.529 -1.906 1.00 0.00 C ATOM 161 C ILE A 138 -1.051 2.662 -2.856 1.00 0.00 C ATOM 162 O ILE A 138 -1.529 3.189 -3.871 1.00 0.00 O ATOM 163 CB ILE A 138 -0.937 4.410 -0.872 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.932 5.458 -1.466 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.054 5.122 0.089 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.367 4.944 -1.668 1.00 0.00 C ATOM 0 H ILE A 138 0.296 4.960 -3.406 1.00 0.00 H new ATOM 0 HA ILE A 138 0.427 2.882 -1.241 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.571 3.696 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.961 6.325 -0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.546 5.801 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.503 5.730 0.802 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.638 4.376 0.628 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.724 5.761 -0.487 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.984 5.741 -2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.357 4.097 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.779 4.629 -0.709 1.00 0.00 H new ATOM 178 N PRO A 139 -1.334 1.351 -2.594 1.00 0.00 N ATOM 179 CA PRO A 139 -2.144 0.497 -3.503 1.00 0.00 C ATOM 180 C PRO A 139 -3.666 0.827 -3.504 1.00 0.00 C ATOM 181 O PRO A 139 -4.205 1.404 -2.551 1.00 0.00 O ATOM 182 CB PRO A 139 -1.837 -0.919 -2.971 1.00 0.00 C ATOM 183 CG PRO A 139 -1.550 -0.732 -1.480 1.00 0.00 C ATOM 184 CD PRO A 139 -0.837 0.617 -1.417 1.00 0.00 C ATOM 0 HA PRO A 139 -1.887 0.641 -4.552 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.681 -1.591 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.981 -1.356 -3.485 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.468 -0.728 -0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.925 -1.534 -1.088 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -1.069 1.146 -0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.246 0.496 -1.452 1.00 0.00 H new ATOM 192 N LYS A 140 -4.346 0.415 -4.591 1.00 0.00 N ATOM 193 CA LYS A 140 -5.817 0.578 -4.745 1.00 0.00 C ATOM 194 C LYS A 140 -6.502 -0.557 -3.931 1.00 0.00 C ATOM 195 O LYS A 140 -6.589 -1.709 -4.369 1.00 0.00 O ATOM 196 CB LYS A 140 -6.220 0.544 -6.245 1.00 0.00 C ATOM 197 CG LYS A 140 -5.752 1.765 -7.069 1.00 0.00 C ATOM 198 CD LYS A 140 -6.177 1.695 -8.551 1.00 0.00 C ATOM 199 CE LYS A 140 -5.746 2.904 -9.406 1.00 0.00 C ATOM 200 NZ LYS A 140 -4.291 2.959 -9.651 1.00 0.00 N ATOM 0 H LYS A 140 -3.900 -0.039 -5.388 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.142 1.546 -4.364 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.811 -0.360 -6.696 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.305 0.471 -6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -6.158 2.673 -6.624 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -4.666 1.840 -7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -5.760 0.789 -8.991 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.262 1.602 -8.599 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -6.267 2.867 -10.363 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -6.058 3.822 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -4.068 3.793 -10.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -3.788 3.024 -8.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -3.991 2.099 -10.153 1.00 0.00 H new ATOM 213 N GLY A 141 -6.933 -0.187 -2.717 1.00 0.00 N ATOM 214 CA GLY A 141 -7.418 -1.148 -1.697 1.00 0.00 C ATOM 215 C GLY A 141 -6.515 -1.326 -0.449 1.00 0.00 C ATOM 216 O GLY A 141 -6.498 -2.424 0.113 1.00 0.00 O ATOM 0 H GLY A 141 -6.958 0.785 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.405 -0.827 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.543 -2.121 -2.173 1.00 0.00 H new ATOM 220 N CYS A 142 -5.792 -0.273 -0.007 1.00 0.00 N ATOM 221 CA CYS A 142 -4.926 -0.304 1.208 1.00 0.00 C ATOM 222 C CYS A 142 -5.722 -0.627 2.508 1.00 0.00 C ATOM 223 O CYS A 142 -5.523 -1.703 3.079 1.00 0.00 O ATOM 224 CB CYS A 142 -4.136 1.027 1.288 1.00 0.00 C ATOM 225 SG CYS A 142 -3.281 1.132 2.873 1.00 0.00 S ATOM 0 H CYS A 142 -5.788 0.630 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.215 -1.126 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.416 1.084 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.815 1.872 1.174 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.618 2.249 2.935 1.00 0.00 H new