USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 10 LYS NZ :NH3+ -172:sc= -0.0074 (180deg=-0.133) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 8 3.967 1.203 1.935 1.00 0.00 N ATOM 141 CA LEU A 8 2.981 2.262 2.095 1.00 0.00 C ATOM 142 C LEU A 8 2.121 2.366 0.829 1.00 0.00 C ATOM 143 O LEU A 8 0.924 2.651 0.894 1.00 0.00 O ATOM 144 CB LEU A 8 3.706 3.588 2.366 1.00 0.00 C ATOM 145 CG LEU A 8 2.834 4.821 2.616 1.00 0.00 C ATOM 146 CD1 LEU A 8 2.010 4.659 3.886 1.00 0.00 C ATOM 147 CD2 LEU A 8 3.696 6.068 2.689 1.00 0.00 C ATOM 0 HA LEU A 8 2.327 2.036 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.352 3.449 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.354 3.799 1.516 1.00 0.00 H new ATOM 0 HG LEU A 8 2.141 4.926 1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.400 5.549 4.040 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.363 3.787 3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.677 4.525 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.063 6.938 2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.413 5.968 3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.232 6.196 1.748 1.00 0.00 H new ATOM 159 N GLY A 9 2.749 2.094 -0.311 1.00 0.00 N ATOM 160 CA GLY A 9 2.072 2.104 -1.587 1.00 0.00 C ATOM 161 C GLY A 9 1.025 1.033 -1.660 1.00 0.00 C ATOM 162 O GLY A 9 -0.066 1.255 -2.169 1.00 0.00 O ATOM 0 H GLY A 9 3.741 1.862 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.610 3.078 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.798 1.960 -2.387 1.00 0.00 H new ATOM 166 N LYS A 10 1.350 -0.128 -1.143 1.00 0.00 N ATOM 167 CA LYS A 10 0.405 -1.221 -1.075 1.00 0.00 C ATOM 168 C LYS A 10 -0.713 -0.875 -0.110 1.00 0.00 C ATOM 169 O LYS A 10 -1.886 -1.126 -0.384 1.00 0.00 O ATOM 170 CB LYS A 10 1.099 -2.504 -0.623 1.00 0.00 C ATOM 171 CG LYS A 10 2.128 -3.055 -1.605 1.00 0.00 C ATOM 172 CD LYS A 10 1.494 -3.526 -2.918 1.00 0.00 C ATOM 173 CE LYS A 10 0.472 -4.647 -2.698 1.00 0.00 C ATOM 174 NZ LYS A 10 1.049 -5.813 -1.993 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.270 -0.343 -0.759 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.011 -1.382 -2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.592 -2.317 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.341 -3.267 -0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.869 -2.285 -1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.658 -3.888 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.006 -2.683 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.276 -3.876 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.369 -4.259 -2.123 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.078 -4.969 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.360 -6.592 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.915 -6.119 -2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.277 -5.548 -1.014 1.00 0.00 H new ATOM 188 N LYS A 11 -0.344 -0.268 1.001 1.00 0.00 N ATOM 189 CA LYS A 11 -1.299 0.095 2.028 1.00 0.00 C ATOM 190 C LYS A 11 -2.315 1.096 1.533 1.00 0.00 C ATOM 191 O LYS A 11 -3.507 0.872 1.700 1.00 0.00 O ATOM 192 CB LYS A 11 -0.619 0.580 3.313 1.00 0.00 C ATOM 193 CG LYS A 11 0.265 -0.470 3.975 1.00 0.00 C ATOM 194 CD LYS A 11 -0.510 -1.742 4.258 1.00 0.00 C ATOM 195 CE LYS A 11 0.365 -2.803 4.884 1.00 0.00 C ATOM 196 NZ LYS A 11 -0.374 -4.065 5.081 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.620 -0.014 1.216 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.838 -0.819 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.015 1.458 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.385 0.896 4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.113 -0.695 3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.670 -0.073 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.344 -1.519 4.923 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.936 -2.123 3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.232 -2.983 4.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.741 -2.447 5.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.255 -4.772 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.187 -3.897 5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.712 -4.417 4.162 1.00 0.00 H new ATOM 210 N ILE A 12 -1.863 2.167 0.887 1.00 0.00 N ATOM 211 CA ILE A 12 -2.787 3.175 0.378 1.00 0.00 C ATOM 212 C ILE A 12 -3.750 2.560 -0.648 1.00 0.00 C ATOM 213 O ILE A 12 -4.930 2.863 -0.647 1.00 0.00 O ATOM 214 CB ILE A 12 -2.066 4.446 -0.200 1.00 0.00 C ATOM 215 CG1 ILE A 12 -3.091 5.538 -0.575 1.00 0.00 C ATOM 216 CG2 ILE A 12 -1.178 4.105 -1.392 1.00 0.00 C ATOM 217 CD1 ILE A 12 -2.476 6.827 -1.091 1.00 0.00 C ATOM 0 H ILE A 12 -0.878 2.358 0.705 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.365 3.526 1.233 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.419 4.835 0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.764 5.141 -1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.698 5.765 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.699 5.012 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.414 3.391 -1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.785 3.668 -2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.267 7.537 -1.330 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.826 7.252 -0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.893 6.618 -1.988 1.00 0.00 H new ATOM 229 N ARG A 13 -3.240 1.638 -1.461 1.00 0.00 N ATOM 230 CA ARG A 13 -4.059 0.940 -2.457 1.00 0.00 C ATOM 231 C ARG A 13 -5.191 0.154 -1.793 1.00 0.00 C ATOM 232 O ARG A 13 -6.378 0.371 -2.102 1.00 0.00 O ATOM 233 CB ARG A 13 -3.209 0.008 -3.336 1.00 0.00 C ATOM 234 CG ARG A 13 -2.252 0.732 -4.271 1.00 0.00 C ATOM 235 CD ARG A 13 -1.398 -0.241 -5.084 1.00 0.00 C ATOM 236 NE ARG A 13 -2.210 -1.168 -5.894 1.00 0.00 N ATOM 237 CZ ARG A 13 -1.743 -1.983 -6.859 1.00 0.00 C ATOM 238 NH1 ARG A 13 -0.456 -1.946 -7.215 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -2.573 -2.829 -7.469 1.00 0.00 N ATOM 0 H ARG A 13 -2.260 1.354 -1.452 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.499 1.703 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.635 -0.657 -2.691 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.874 -0.619 -3.930 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.820 1.369 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.602 1.386 -3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.735 0.324 -5.740 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.764 -0.815 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.212 -1.194 -5.707 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.182 -1.297 -6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.111 -2.567 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.558 -2.857 -7.204 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.223 -3.448 -8.200 1.00 0.00 H new ATOM 253 N LEU A 14 -4.836 -0.713 -0.856 1.00 0.00 N ATOM 254 CA LEU A 14 -5.821 -1.541 -0.161 1.00 0.00 C ATOM 255 C LEU A 14 -6.743 -0.711 0.725 1.00 0.00 C ATOM 256 O LEU A 14 -7.936 -1.015 0.855 1.00 0.00 O ATOM 257 CB LEU A 14 -5.164 -2.678 0.664 1.00 0.00 C ATOM 258 CG LEU A 14 -4.695 -3.951 -0.088 1.00 0.00 C ATOM 259 CD1 LEU A 14 -5.850 -4.617 -0.807 1.00 0.00 C ATOM 260 CD2 LEU A 14 -3.556 -3.673 -1.056 1.00 0.00 C ATOM 0 H LEU A 14 -3.873 -0.864 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.424 -2.003 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.300 -2.259 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.875 -2.987 1.431 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.313 -4.634 0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.492 -5.506 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.614 -4.902 -0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.277 -3.923 -1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.268 -4.599 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.880 -2.946 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.702 -3.275 -0.508 1.00 0.00 H new ATOM 272 N ALA A 15 -6.211 0.336 1.310 1.00 0.00 N ATOM 273 CA ALA A 15 -6.978 1.177 2.201 1.00 0.00 C ATOM 274 C ALA A 15 -7.940 2.092 1.447 1.00 0.00 C ATOM 275 O ALA A 15 -9.056 2.336 1.919 1.00 0.00 O ATOM 276 CB ALA A 15 -6.067 1.969 3.109 1.00 0.00 C ATOM 0 H ALA A 15 -5.242 0.628 1.184 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.589 0.519 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.667 2.594 3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.463 1.285 3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.413 2.600 2.507 1.00 0.00 H new ATOM 282 N ALA A 16 -7.534 2.587 0.286 1.00 0.00 N ATOM 283 CA ALA A 16 -8.402 3.449 -0.525 1.00 0.00 C ATOM 284 C ALA A 16 -9.592 2.660 -1.036 1.00 0.00 C ATOM 285 O ALA A 16 -10.707 3.183 -1.169 1.00 0.00 O ATOM 286 CB ALA A 16 -7.635 4.057 -1.691 1.00 0.00 C ATOM 0 H ALA A 16 -6.615 2.411 -0.119 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.759 4.262 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.303 4.691 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.808 4.656 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.245 3.261 -2.325 1.00 0.00 H new ATOM 292 N ALA A 17 -9.352 1.391 -1.293 1.00 0.00 N ATOM 293 CA ALA A 17 -10.375 0.481 -1.761 1.00 0.00 C ATOM 294 C ALA A 17 -11.272 0.024 -0.614 1.00 0.00 C ATOM 295 O ALA A 17 -12.417 -0.380 -0.829 1.00 0.00 O ATOM 296 CB ALA A 17 -9.739 -0.714 -2.442 1.00 0.00 C ATOM 0 H ALA A 17 -8.434 0.959 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.997 1.011 -2.483 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.518 -1.392 -2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.146 -0.376 -3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.094 -1.235 -1.735 1.00 0.00 H new ATOM 302 N PHE A 18 -10.751 0.089 0.596 1.00 0.00 N ATOM 303 CA PHE A 18 -11.468 -0.379 1.768 1.00 0.00 C ATOM 304 C PHE A 18 -12.592 0.587 2.151 1.00 0.00 C ATOM 305 O PHE A 18 -13.735 0.166 2.373 1.00 0.00 O ATOM 306 CB PHE A 18 -10.503 -0.587 2.942 1.00 0.00 C ATOM 307 CG PHE A 18 -11.119 -1.291 4.116 1.00 0.00 C ATOM 308 CD1 PHE A 18 -11.212 -2.670 4.130 1.00 0.00 C ATOM 309 CD2 PHE A 18 -11.605 -0.582 5.200 1.00 0.00 C ATOM 310 CE1 PHE A 18 -11.774 -3.326 5.197 1.00 0.00 C ATOM 311 CE2 PHE A 18 -12.169 -1.236 6.268 1.00 0.00 C ATOM 312 CZ PHE A 18 -12.253 -2.608 6.268 1.00 0.00 C ATOM 0 H PHE A 18 -9.824 0.465 0.795 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.924 -1.338 1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.643 -1.161 2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.128 0.383 3.268 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.838 -3.238 3.291 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.540 0.496 5.206 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.840 -4.404 5.195 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.547 -0.672 7.108 1.00 0.00 H new ATOM 0 HZ PHE A 18 -12.695 -3.122 7.109 1.00 0.00 H new