USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.41) USER MOD Single : A 16 SER OG : rot -94:sc= -1.59! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.291 -1.251 0.257 1.00 0.00 N ATOM 195 CA GLY A 11 -1.967 -1.935 -0.880 1.00 0.00 C ATOM 196 C GLY A 11 -3.283 -2.544 -0.398 1.00 0.00 C ATOM 197 O GLY A 11 -4.244 -2.636 -1.135 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.156 -1.225 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.321 -2.713 -1.286 1.00 0.00 H new ATOM 201 N LYS A 12 -3.333 -2.963 0.837 1.00 0.00 N ATOM 202 CA LYS A 12 -4.585 -3.571 1.372 1.00 0.00 C ATOM 203 C LYS A 12 -5.573 -2.479 1.794 1.00 0.00 C ATOM 204 O LYS A 12 -6.761 -2.579 1.561 1.00 0.00 O ATOM 205 CB LYS A 12 -4.137 -4.384 2.587 1.00 0.00 C ATOM 206 CG LYS A 12 -4.244 -5.877 2.275 1.00 0.00 C ATOM 207 CD LYS A 12 -3.985 -6.686 3.548 1.00 0.00 C ATOM 208 CE LYS A 12 -5.126 -7.682 3.761 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.102 -7.990 5.219 1.00 0.00 N ATOM 0 H LYS A 12 -2.560 -2.911 1.500 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.094 -4.186 0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.110 -4.130 2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.756 -4.138 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.234 -6.107 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.523 -6.151 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.036 -7.216 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.906 -6.018 4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.084 -7.255 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.980 -8.583 3.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.858 -8.668 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.181 -8.402 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.250 -7.115 5.761 1.00 0.00 H new ATOM 223 N PHE A 13 -5.090 -1.443 2.423 1.00 0.00 N ATOM 224 CA PHE A 13 -5.999 -0.347 2.871 1.00 0.00 C ATOM 225 C PHE A 13 -6.624 0.366 1.666 1.00 0.00 C ATOM 226 O PHE A 13 -7.664 0.985 1.771 1.00 0.00 O ATOM 227 CB PHE A 13 -5.099 0.613 3.649 1.00 0.00 C ATOM 228 CG PHE A 13 -5.518 0.633 5.101 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.830 0.974 5.446 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.592 0.312 6.102 1.00 0.00 C ATOM 231 CE1 PHE A 13 -7.219 0.993 6.791 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.980 0.333 7.447 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.294 0.673 7.792 1.00 0.00 C ATOM 0 H PHE A 13 -4.104 -1.307 2.647 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.825 -0.722 3.475 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.058 0.301 3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.167 1.615 3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.544 1.223 4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.579 0.048 5.836 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.233 1.255 7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.266 0.087 8.219 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.594 0.688 8.830 1.00 0.00 H new ATOM 243 N LEU A 14 -5.993 0.293 0.528 1.00 0.00 N ATOM 244 CA LEU A 14 -6.545 0.978 -0.679 1.00 0.00 C ATOM 245 C LEU A 14 -7.938 0.445 -1.030 1.00 0.00 C ATOM 246 O LEU A 14 -8.893 1.192 -1.112 1.00 0.00 O ATOM 247 CB LEU A 14 -5.558 0.657 -1.801 1.00 0.00 C ATOM 248 CG LEU A 14 -5.285 1.920 -2.621 1.00 0.00 C ATOM 249 CD1 LEU A 14 -4.442 1.561 -3.846 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.612 2.530 -3.082 1.00 0.00 C ATOM 0 H LEU A 14 -5.119 -0.211 0.379 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.657 2.050 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.627 0.275 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.963 -0.125 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.747 2.641 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.248 2.460 -4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.496 1.127 -3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.981 0.839 -4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.416 3.429 -3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.150 1.808 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.216 2.787 -2.212 1.00 0.00 H new ATOM 262 N HIS A 15 -8.063 -0.835 -1.247 1.00 0.00 N ATOM 263 CA HIS A 15 -9.390 -1.405 -1.602 1.00 0.00 C ATOM 264 C HIS A 15 -10.376 -1.200 -0.459 1.00 0.00 C ATOM 265 O HIS A 15 -11.500 -0.781 -0.650 1.00 0.00 O ATOM 266 CB HIS A 15 -9.115 -2.886 -1.826 1.00 0.00 C ATOM 267 CG HIS A 15 -10.051 -3.422 -2.874 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.222 -2.769 -3.227 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.998 -4.547 -3.661 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.820 -3.498 -4.187 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.116 -4.592 -4.490 1.00 0.00 N ATOM 0 H HIS A 15 -7.301 -1.511 -1.193 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.833 -0.932 -2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.081 -3.030 -2.140 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.245 -3.435 -0.893 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.209 -5.284 -3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.756 -3.231 -4.656 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.347 -5.307 -5.180 1.00 0.00 H new ATOM 279 N SER A 16 -9.951 -1.491 0.727 1.00 0.00 N ATOM 280 CA SER A 16 -10.844 -1.316 1.909 1.00 0.00 C ATOM 281 C SER A 16 -11.229 0.157 2.061 1.00 0.00 C ATOM 282 O SER A 16 -12.117 0.505 2.813 1.00 0.00 O ATOM 283 CB SER A 16 -10.025 -1.789 3.108 1.00 0.00 C ATOM 284 OG SER A 16 -8.695 -1.311 2.982 1.00 0.00 O ATOM 0 H SER A 16 -9.018 -1.846 0.938 1.00 0.00 H new ATOM 0 HA SER A 16 -11.772 -1.879 1.812 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.469 -1.424 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.030 -2.878 3.160 1.00 0.00 H new ATOM 0 HG SER A 16 -8.141 -1.995 2.551 1.00 0.00 H new ATOM 290 N ALA A 17 -10.572 1.021 1.344 1.00 0.00 N ATOM 291 CA ALA A 17 -10.902 2.472 1.431 1.00 0.00 C ATOM 292 C ALA A 17 -11.737 2.883 0.216 1.00 0.00 C ATOM 293 O ALA A 17 -12.600 3.734 0.301 1.00 0.00 O ATOM 294 CB ALA A 17 -9.554 3.193 1.431 1.00 0.00 C ATOM 0 H ALA A 17 -9.818 0.786 0.699 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.484 2.715 2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.717 4.269 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.966 2.865 2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.017 2.960 0.512 1.00 0.00 H new ATOM 300 N LYS A 18 -11.492 2.276 -0.916 1.00 0.00 N ATOM 301 CA LYS A 18 -12.283 2.625 -2.131 1.00 0.00 C ATOM 302 C LYS A 18 -13.717 2.117 -1.971 1.00 0.00 C ATOM 303 O LYS A 18 -14.600 2.461 -2.732 1.00 0.00 O ATOM 304 CB LYS A 18 -11.578 1.915 -3.288 1.00 0.00 C ATOM 305 CG LYS A 18 -11.760 2.723 -4.576 1.00 0.00 C ATOM 306 CD LYS A 18 -10.893 2.121 -5.685 1.00 0.00 C ATOM 307 CE LYS A 18 -11.446 2.536 -7.051 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.753 3.814 -7.380 1.00 0.00 N ATOM 0 H LYS A 18 -10.781 1.557 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.339 3.700 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.517 1.801 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.986 0.912 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.808 2.718 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.482 3.763 -4.407 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.863 2.461 -5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.880 1.034 -5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.247 1.774 -7.805 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.527 2.672 -7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.082 4.159 -8.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.967 4.523 -6.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.726 3.653 -7.416 1.00 0.00 H new ATOM 322 N LYS A 19 -13.949 1.303 -0.981 1.00 0.00 N ATOM 323 CA LYS A 19 -15.324 0.766 -0.751 1.00 0.00 C ATOM 324 C LYS A 19 -15.719 0.914 0.725 1.00 0.00 C ATOM 325 O LYS A 19 -16.862 0.722 1.091 1.00 0.00 O ATOM 326 CB LYS A 19 -15.243 -0.711 -1.137 1.00 0.00 C ATOM 327 CG LYS A 19 -16.620 -1.196 -1.599 1.00 0.00 C ATOM 328 CD LYS A 19 -16.679 -1.179 -3.129 1.00 0.00 C ATOM 329 CE LYS A 19 -18.132 -1.322 -3.585 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.092 -1.119 -5.060 1.00 0.00 N ATOM 0 H LYS A 19 -13.244 0.983 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.075 1.301 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.511 -0.850 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.905 -1.302 -0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.806 -2.204 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.400 -0.556 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.257 -0.249 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.077 -1.992 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.531 -2.304 -3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.772 -0.584 -3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.053 -1.202 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.714 -0.173 -5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.480 -1.840 -5.493 1.00 0.00 H new ATOM 344 N PHE A 20 -14.787 1.254 1.577 1.00 0.00 N ATOM 345 CA PHE A 20 -15.116 1.414 3.022 1.00 0.00 C ATOM 346 C PHE A 20 -14.271 2.537 3.621 1.00 0.00 C ATOM 347 O PHE A 20 -14.238 2.722 4.822 1.00 0.00 O ATOM 348 CB PHE A 20 -14.759 0.072 3.662 1.00 0.00 C ATOM 349 CG PHE A 20 -15.976 -0.820 3.677 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.001 -0.590 4.603 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.080 -1.879 2.767 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.131 -1.417 4.617 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.209 -2.705 2.781 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.235 -2.475 3.706 1.00 0.00 C ATOM 0 H PHE A 20 -13.812 1.428 1.333 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.162 1.673 3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.953 -0.405 3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.396 0.227 4.678 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.920 0.225 5.307 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.289 -2.058 2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.922 -1.239 5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.289 -3.521 2.078 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.106 -3.113 3.717 1.00 0.00 H new