USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 12 LYS NZ :NH3+ 154:sc= -0.121 (180deg=-0.713) USER MOD Single : A 15 HIS : no HD1:sc= -2.77! X(o=-2.8!,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0983) USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.00317) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.548 -0.070 1.464 1.00 0.00 N ATOM 167 CA ILE A 10 1.735 -0.956 1.655 1.00 0.00 C ATOM 168 C ILE A 10 2.516 -1.092 0.349 1.00 0.00 C ATOM 169 O ILE A 10 3.567 -1.700 0.304 1.00 0.00 O ATOM 170 CB ILE A 10 1.160 -2.305 2.074 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.307 -2.118 3.333 1.00 0.00 C ATOM 172 CG2 ILE A 10 2.306 -3.278 2.361 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.046 -3.475 3.992 1.00 0.00 C ATOM 0 HA ILE A 10 2.427 -0.558 2.397 1.00 0.00 H new ATOM 0 HB ILE A 10 0.540 -2.709 1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.817 -1.456 4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.639 -1.642 3.075 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.897 -4.243 2.661 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.911 -3.403 1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.927 -2.882 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.561 -3.334 4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.482 -4.123 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.995 -3.935 4.266 1.00 0.00 H new ATOM 185 N GLY A 11 2.014 -0.531 -0.712 1.00 0.00 N ATOM 186 CA GLY A 11 2.736 -0.627 -2.012 1.00 0.00 C ATOM 187 C GLY A 11 4.022 0.186 -1.927 1.00 0.00 C ATOM 188 O GLY A 11 4.973 -0.049 -2.645 1.00 0.00 O ATOM 0 H GLY A 11 1.137 -0.011 -0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.963 -1.668 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.107 -0.253 -2.820 1.00 0.00 H new ATOM 192 N LYS A 12 4.053 1.137 -1.043 1.00 0.00 N ATOM 193 CA LYS A 12 5.272 1.978 -0.881 1.00 0.00 C ATOM 194 C LYS A 12 6.251 1.295 0.073 1.00 0.00 C ATOM 195 O LYS A 12 7.451 1.353 -0.103 1.00 0.00 O ATOM 196 CB LYS A 12 4.766 3.291 -0.280 1.00 0.00 C ATOM 197 CG LYS A 12 5.432 4.473 -0.987 1.00 0.00 C ATOM 198 CD LYS A 12 4.431 5.624 -1.107 1.00 0.00 C ATOM 199 CE LYS A 12 3.710 5.536 -2.456 1.00 0.00 C ATOM 200 NZ LYS A 12 2.405 4.868 -2.170 1.00 0.00 N ATOM 0 H LYS A 12 3.281 1.372 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 12 5.799 2.137 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.683 3.356 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.986 3.322 0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.310 4.797 -0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.777 4.172 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.708 5.578 -0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.948 6.580 -1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.558 6.527 -2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.294 4.963 -3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.705 5.153 -2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.529 3.836 -2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.071 5.149 -1.226 1.00 0.00 H new ATOM 214 N PHE A 13 5.743 0.644 1.082 1.00 0.00 N ATOM 215 CA PHE A 13 6.634 -0.046 2.047 1.00 0.00 C ATOM 216 C PHE A 13 7.448 -1.107 1.322 1.00 0.00 C ATOM 217 O PHE A 13 8.645 -1.227 1.497 1.00 0.00 O ATOM 218 CB PHE A 13 5.677 -0.676 3.052 1.00 0.00 C ATOM 219 CG PHE A 13 6.337 -0.741 4.409 1.00 0.00 C ATOM 220 CD1 PHE A 13 6.872 0.419 4.984 1.00 0.00 C ATOM 221 CD2 PHE A 13 6.415 -1.960 5.092 1.00 0.00 C ATOM 222 CE1 PHE A 13 7.483 0.360 6.242 1.00 0.00 C ATOM 223 CE2 PHE A 13 7.026 -2.019 6.350 1.00 0.00 C ATOM 224 CZ PHE A 13 7.561 -0.860 6.925 1.00 0.00 C ATOM 0 H PHE A 13 4.745 0.562 1.278 1.00 0.00 H new ATOM 0 HA PHE A 13 7.349 0.620 2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.759 -0.091 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.397 -1.677 2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.813 1.359 4.456 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.004 -2.855 4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.894 1.255 6.686 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.085 -2.960 6.878 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.034 -0.907 7.895 1.00 0.00 H new ATOM 234 N LEU A 14 6.800 -1.863 0.498 1.00 0.00 N ATOM 235 CA LEU A 14 7.514 -2.921 -0.272 1.00 0.00 C ATOM 236 C LEU A 14 8.560 -2.277 -1.176 1.00 0.00 C ATOM 237 O LEU A 14 9.607 -2.837 -1.445 1.00 0.00 O ATOM 238 CB LEU A 14 6.431 -3.610 -1.104 1.00 0.00 C ATOM 239 CG LEU A 14 5.436 -4.303 -0.173 1.00 0.00 C ATOM 240 CD1 LEU A 14 4.357 -5.003 -1.002 1.00 0.00 C ATOM 241 CD2 LEU A 14 6.173 -5.339 0.677 1.00 0.00 C ATOM 0 H LEU A 14 5.798 -1.799 0.318 1.00 0.00 H new ATOM 0 HA LEU A 14 8.035 -3.629 0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.915 -2.879 -1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.883 -4.338 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 14 4.970 -3.561 0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.649 -5.496 -0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.831 -4.267 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.821 -5.745 -1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.465 -5.834 1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.638 -6.079 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.941 -4.843 1.270 1.00 0.00 H new ATOM 253 N HIS A 15 8.281 -1.098 -1.637 1.00 0.00 N ATOM 254 CA HIS A 15 9.239 -0.389 -2.518 1.00 0.00 C ATOM 255 C HIS A 15 10.302 0.295 -1.669 1.00 0.00 C ATOM 256 O HIS A 15 11.467 0.337 -2.012 1.00 0.00 O ATOM 257 CB HIS A 15 8.378 0.636 -3.244 1.00 0.00 C ATOM 258 CG HIS A 15 8.819 0.758 -4.677 1.00 0.00 C ATOM 259 ND1 HIS A 15 10.034 0.264 -5.126 1.00 0.00 N ATOM 260 CD2 HIS A 15 8.212 1.315 -5.773 1.00 0.00 C ATOM 261 CE1 HIS A 15 10.117 0.531 -6.443 1.00 0.00 C ATOM 262 NE2 HIS A 15 9.032 1.171 -6.889 1.00 0.00 N ATOM 0 H HIS A 15 7.420 -0.588 -1.439 1.00 0.00 H new ATOM 0 HA HIS A 15 9.765 -1.048 -3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.330 0.338 -3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.454 1.604 -2.748 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.244 1.793 -5.771 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.958 0.261 -7.064 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.845 1.486 -7.841 1.00 0.00 H new ATOM 270 N SER A 16 9.900 0.818 -0.554 1.00 0.00 N ATOM 271 CA SER A 16 10.875 1.493 0.347 1.00 0.00 C ATOM 272 C SER A 16 11.822 0.456 0.936 1.00 0.00 C ATOM 273 O SER A 16 12.880 0.773 1.440 1.00 0.00 O ATOM 274 CB SER A 16 10.034 2.147 1.444 1.00 0.00 C ATOM 275 OG SER A 16 10.621 3.390 1.805 1.00 0.00 O ATOM 0 H SER A 16 8.936 0.810 -0.222 1.00 0.00 H new ATOM 0 HA SER A 16 11.484 2.231 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.014 2.301 1.093 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.976 1.492 2.314 1.00 0.00 H new ATOM 0 HG SER A 16 10.084 3.814 2.507 1.00 0.00 H new ATOM 281 N ALA A 17 11.453 -0.787 0.855 1.00 0.00 N ATOM 282 CA ALA A 17 12.334 -1.858 1.387 1.00 0.00 C ATOM 283 C ALA A 17 13.403 -2.172 0.357 1.00 0.00 C ATOM 284 O ALA A 17 14.546 -2.433 0.677 1.00 0.00 O ATOM 285 CB ALA A 17 11.422 -3.060 1.604 1.00 0.00 C ATOM 0 H ALA A 17 10.577 -1.109 0.443 1.00 0.00 H new ATOM 0 HA ALA A 17 12.837 -1.574 2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.005 -3.893 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.638 -2.798 2.315 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.970 -3.350 0.655 1.00 0.00 H new ATOM 291 N LYS A 18 13.035 -2.119 -0.883 1.00 0.00 N ATOM 292 CA LYS A 18 14.019 -2.383 -1.962 1.00 0.00 C ATOM 293 C LYS A 18 14.995 -1.207 -2.036 1.00 0.00 C ATOM 294 O LYS A 18 16.055 -1.297 -2.624 1.00 0.00 O ATOM 295 CB LYS A 18 13.183 -2.502 -3.242 1.00 0.00 C ATOM 296 CG LYS A 18 14.038 -2.163 -4.466 1.00 0.00 C ATOM 297 CD LYS A 18 14.037 -0.649 -4.683 1.00 0.00 C ATOM 298 CE LYS A 18 13.404 -0.327 -6.038 1.00 0.00 C ATOM 299 NZ LYS A 18 14.318 0.670 -6.662 1.00 0.00 N ATOM 0 H LYS A 18 12.090 -1.903 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 18 14.611 -3.284 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.788 -3.514 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.327 -1.829 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.058 -2.520 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.646 -2.668 -5.349 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.482 -0.157 -3.884 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.056 -0.265 -4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.315 -1.221 -6.655 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.400 0.079 -5.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.815 1.175 -7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.633 1.351 -5.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.144 0.181 -7.061 1.00 0.00 H new ATOM 313 N LYS A 19 14.641 -0.109 -1.425 1.00 0.00 N ATOM 314 CA LYS A 19 15.544 1.081 -1.435 1.00 0.00 C ATOM 315 C LYS A 19 16.551 0.980 -0.297 1.00 0.00 C ATOM 316 O LYS A 19 17.597 1.598 -0.312 1.00 0.00 O ATOM 317 CB LYS A 19 14.631 2.286 -1.209 1.00 0.00 C ATOM 318 CG LYS A 19 13.660 2.421 -2.378 1.00 0.00 C ATOM 319 CD LYS A 19 14.428 2.827 -3.638 1.00 0.00 C ATOM 320 CE LYS A 19 14.920 4.271 -3.499 1.00 0.00 C ATOM 321 NZ LYS A 19 13.781 5.113 -3.958 1.00 0.00 N ATOM 0 H LYS A 19 13.765 0.017 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 19 16.103 1.158 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.079 2.166 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.227 3.193 -1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.141 1.477 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.899 3.166 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.274 2.157 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.785 2.734 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.188 4.499 -2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.809 4.445 -4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.809 6.031 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.853 5.265 -4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.885 4.632 -3.742 1.00 0.00 H new ATOM 335 N PHE A 20 16.224 0.213 0.695 1.00 0.00 N ATOM 336 CA PHE A 20 17.132 0.064 1.863 1.00 0.00 C ATOM 337 C PHE A 20 17.610 -1.385 1.980 1.00 0.00 C ATOM 338 O PHE A 20 18.750 -1.641 2.311 1.00 0.00 O ATOM 339 CB PHE A 20 16.266 0.447 3.062 1.00 0.00 C ATOM 340 CG PHE A 20 17.138 0.641 4.274 1.00 0.00 C ATOM 341 CD1 PHE A 20 18.088 1.669 4.297 1.00 0.00 C ATOM 342 CD2 PHE A 20 16.994 -0.207 5.375 1.00 0.00 C ATOM 343 CE1 PHE A 20 18.898 1.845 5.426 1.00 0.00 C ATOM 344 CE2 PHE A 20 17.802 -0.032 6.505 1.00 0.00 C ATOM 345 CZ PHE A 20 18.755 0.994 6.530 1.00 0.00 C ATOM 0 H PHE A 20 15.359 -0.324 0.751 1.00 0.00 H new ATOM 0 HA PHE A 20 18.027 0.681 1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 20 15.715 1.363 2.848 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.528 -0.332 3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 20 18.196 2.325 3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.259 -0.998 5.354 1.00 0.00 H new ATOM 0 HE1 PHE A 20 19.633 2.636 5.446 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.691 -0.687 7.356 1.00 0.00 H new ATOM 0 HZ PHE A 20 19.380 1.129 7.400 1.00 0.00 H new