USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -130:sc= -0.0713 (180deg=-0.644) USER MOD Single : A 17 HIS : no HD1:sc= -5.56! C(o=-5.6!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 36.746 3.020 12.014 1.00 0.00 N ATOM 150 CA PHE A 10 35.425 3.398 12.577 1.00 0.00 C ATOM 151 C PHE A 10 34.306 3.008 11.602 1.00 0.00 C ATOM 152 O PHE A 10 33.199 2.708 12.000 1.00 0.00 O ATOM 153 CB PHE A 10 35.424 4.914 12.794 1.00 0.00 C ATOM 154 CG PHE A 10 34.356 5.297 13.792 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.466 4.877 15.121 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.263 6.075 13.391 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.484 5.235 16.053 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.279 6.432 14.321 1.00 0.00 C ATOM 159 CZ PHE A 10 32.390 6.012 15.653 1.00 0.00 C ATOM 0 HA PHE A 10 35.252 2.878 13.520 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.401 5.238 13.153 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.247 5.424 11.847 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.309 4.276 15.429 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.179 6.400 12.364 1.00 0.00 H new ATOM 0 HE1 PHE A 10 33.570 4.912 17.080 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.435 7.031 14.012 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.632 6.288 16.371 1.00 0.00 H new ATOM 169 N SER A 11 34.592 3.005 10.327 1.00 0.00 N ATOM 170 CA SER A 11 33.547 2.625 9.336 1.00 0.00 C ATOM 171 C SER A 11 33.079 1.205 9.639 1.00 0.00 C ATOM 172 O SER A 11 31.897 0.932 9.720 1.00 0.00 O ATOM 173 CB SER A 11 34.128 2.689 7.923 1.00 0.00 C ATOM 174 OG SER A 11 34.269 4.050 7.538 1.00 0.00 O ATOM 0 H SER A 11 35.500 3.248 9.932 1.00 0.00 H new ATOM 0 HA SER A 11 32.705 3.314 9.401 1.00 0.00 H new ATOM 0 HB2 SER A 11 35.095 2.187 7.891 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.475 2.166 7.224 1.00 0.00 H new ATOM 0 HG SER A 11 34.643 4.097 6.633 1.00 0.00 H new ATOM 180 N ALA A 12 33.998 0.301 9.841 1.00 0.00 N ATOM 181 CA ALA A 12 33.610 -1.095 10.178 1.00 0.00 C ATOM 182 C ALA A 12 33.427 -1.160 11.682 1.00 0.00 C ATOM 183 O ALA A 12 32.664 -1.950 12.197 1.00 0.00 O ATOM 184 CB ALA A 12 34.709 -2.070 9.764 1.00 0.00 C ATOM 0 H ALA A 12 35.002 0.471 9.787 1.00 0.00 H new ATOM 0 HA ALA A 12 32.695 -1.368 9.652 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.408 -3.086 10.018 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.873 -1.998 8.689 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.632 -1.823 10.289 1.00 0.00 H new ATOM 190 N GLY A 13 34.116 -0.308 12.394 1.00 0.00 N ATOM 191 CA GLY A 13 33.974 -0.291 13.870 1.00 0.00 C ATOM 192 C GLY A 13 32.489 -0.240 14.198 1.00 0.00 C ATOM 193 O GLY A 13 32.008 -0.950 15.052 1.00 0.00 O ATOM 0 H GLY A 13 34.770 0.375 12.012 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.431 -1.179 14.307 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.488 0.573 14.293 1.00 0.00 H new ATOM 197 N LYS A 14 31.758 0.579 13.490 1.00 0.00 N ATOM 198 CA LYS A 14 30.288 0.667 13.729 1.00 0.00 C ATOM 199 C LYS A 14 29.696 -0.742 13.634 1.00 0.00 C ATOM 200 O LYS A 14 28.979 -1.187 14.506 1.00 0.00 O ATOM 201 CB LYS A 14 29.646 1.559 12.665 1.00 0.00 C ATOM 202 CG LYS A 14 30.044 3.017 12.903 1.00 0.00 C ATOM 203 CD LYS A 14 29.712 3.842 11.657 1.00 0.00 C ATOM 204 CE LYS A 14 29.959 5.325 11.939 1.00 0.00 C ATOM 205 NZ LYS A 14 29.006 5.799 12.982 1.00 0.00 N ATOM 0 H LYS A 14 32.115 1.191 12.756 1.00 0.00 H new ATOM 0 HA LYS A 14 30.096 1.092 14.714 1.00 0.00 H new ATOM 0 HB2 LYS A 14 29.965 1.243 11.672 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.561 1.458 12.699 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.513 3.414 13.768 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.109 3.084 13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.326 3.514 10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 14 28.672 3.685 11.371 1.00 0.00 H new ATOM 0 HE2 LYS A 14 30.985 5.476 12.274 1.00 0.00 H new ATOM 0 HE3 LYS A 14 29.833 5.906 11.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 28.541 6.670 12.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.288 5.067 13.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 29.523 5.991 13.864 1.00 0.00 H new ATOM 219 N ALA A 15 30.005 -1.445 12.578 1.00 0.00 N ATOM 220 CA ALA A 15 29.480 -2.831 12.410 1.00 0.00 C ATOM 221 C ALA A 15 29.936 -3.687 13.578 1.00 0.00 C ATOM 222 O ALA A 15 29.206 -4.523 14.073 1.00 0.00 O ATOM 223 CB ALA A 15 30.040 -3.443 11.133 1.00 0.00 C ATOM 0 H ALA A 15 30.603 -1.117 11.819 1.00 0.00 H new ATOM 0 HA ALA A 15 28.392 -2.792 12.364 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.654 -4.455 11.015 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.740 -2.838 10.278 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.128 -3.474 11.191 1.00 0.00 H new ATOM 229 N ILE A 16 31.140 -3.494 14.034 1.00 0.00 N ATOM 230 CA ILE A 16 31.605 -4.316 15.176 1.00 0.00 C ATOM 231 C ILE A 16 30.940 -3.748 16.424 1.00 0.00 C ATOM 232 O ILE A 16 30.679 -4.446 17.390 1.00 0.00 O ATOM 233 CB ILE A 16 33.141 -4.233 15.294 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.805 -5.123 14.225 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.585 -4.709 16.686 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.818 -4.409 12.871 1.00 0.00 C ATOM 0 H ILE A 16 31.810 -2.815 13.672 1.00 0.00 H new ATOM 0 HA ILE A 16 31.342 -5.365 15.043 1.00 0.00 H new ATOM 0 HB ILE A 16 33.445 -3.197 15.144 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.824 -5.365 14.526 1.00 0.00 H new ATOM 0 HG13 ILE A 16 33.265 -6.066 14.141 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.671 -4.648 16.762 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.131 -4.076 17.449 1.00 0.00 H new ATOM 0 HG23 ILE A 16 33.268 -5.741 16.836 1.00 0.00 H new ATOM 0 HD11 ILE A 16 34.290 -5.050 12.126 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.795 -4.190 12.565 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.378 -3.478 12.956 1.00 0.00 H new ATOM 248 N HIS A 17 30.626 -2.485 16.391 1.00 0.00 N ATOM 249 CA HIS A 17 29.938 -1.872 17.554 1.00 0.00 C ATOM 250 C HIS A 17 28.502 -2.404 17.560 1.00 0.00 C ATOM 251 O HIS A 17 27.763 -2.231 18.507 1.00 0.00 O ATOM 252 CB HIS A 17 29.983 -0.326 17.451 1.00 0.00 C ATOM 253 CG HIS A 17 28.605 0.246 17.249 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.089 0.523 15.991 1.00 0.00 N ATOM 255 CD2 HIS A 17 27.620 0.566 18.141 1.00 0.00 C ATOM 256 CE1 HIS A 17 26.842 0.990 16.162 1.00 0.00 C ATOM 257 NE2 HIS A 17 26.507 1.037 17.454 1.00 0.00 N ATOM 0 H HIS A 17 30.816 -1.854 15.612 1.00 0.00 H new ATOM 0 HA HIS A 17 30.430 -2.134 18.490 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.423 0.089 18.358 1.00 0.00 H new ATOM 0 HB3 HIS A 17 30.627 -0.033 16.622 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.695 0.468 19.214 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.190 1.290 15.355 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.622 1.352 17.852 1.00 0.00 H new ATOM 266 N ARG A 18 28.112 -3.070 16.506 1.00 0.00 N ATOM 267 CA ARG A 18 26.740 -3.646 16.452 1.00 0.00 C ATOM 268 C ARG A 18 26.820 -5.078 16.945 1.00 0.00 C ATOM 269 O ARG A 18 25.881 -5.614 17.488 1.00 0.00 O ATOM 270 CB ARG A 18 26.202 -3.620 15.028 1.00 0.00 C ATOM 271 CG ARG A 18 25.821 -2.184 14.675 1.00 0.00 C ATOM 272 CD ARG A 18 25.338 -2.105 13.220 1.00 0.00 C ATOM 273 NE ARG A 18 24.641 -3.372 12.856 1.00 0.00 N ATOM 274 CZ ARG A 18 23.750 -3.386 11.899 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.150 -4.502 11.586 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.458 -2.287 11.257 1.00 0.00 N ATOM 0 H ARG A 18 28.686 -3.239 15.680 1.00 0.00 H new ATOM 0 HA ARG A 18 26.066 -3.059 17.076 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.954 -3.993 14.333 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.334 -4.274 14.940 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.037 -1.833 15.346 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.679 -1.527 14.817 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.663 -1.258 13.095 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.184 -1.939 12.554 1.00 0.00 H new ATOM 0 HE ARG A 18 24.861 -4.233 13.357 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.376 -5.361 12.088 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.455 -4.515 10.840 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.925 -1.414 11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.762 -2.302 10.511 1.00 0.00 H new ATOM 290 N LEU A 19 27.954 -5.691 16.786 1.00 0.00 N ATOM 291 CA LEU A 19 28.116 -7.078 17.280 1.00 0.00 C ATOM 292 C LEU A 19 27.911 -7.041 18.797 1.00 0.00 C ATOM 293 O LEU A 19 27.282 -7.902 19.381 1.00 0.00 O ATOM 294 CB LEU A 19 29.535 -7.567 16.905 1.00 0.00 C ATOM 295 CG LEU A 19 30.058 -8.637 17.879 1.00 0.00 C ATOM 296 CD1 LEU A 19 29.158 -9.873 17.829 1.00 0.00 C ATOM 297 CD2 LEU A 19 31.475 -9.038 17.467 1.00 0.00 C ATOM 0 H LEU A 19 28.776 -5.290 16.335 1.00 0.00 H new ATOM 0 HA LEU A 19 27.396 -7.766 16.837 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.522 -7.974 15.894 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.220 -6.719 16.898 1.00 0.00 H new ATOM 0 HG LEU A 19 30.060 -8.232 18.891 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.535 -10.626 18.521 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.143 -9.595 18.112 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.154 -10.280 16.818 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.853 -9.796 18.153 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.459 -9.440 16.454 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.125 -8.163 17.500 1.00 0.00 H new ATOM 309 N ILE A 20 28.437 -6.033 19.433 1.00 0.00 N ATOM 310 CA ILE A 20 28.279 -5.916 20.920 1.00 0.00 C ATOM 311 C ILE A 20 26.806 -5.628 21.222 1.00 0.00 C ATOM 312 O ILE A 20 26.196 -6.260 22.061 1.00 0.00 O ATOM 313 CB ILE A 20 29.214 -4.787 21.473 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.432 -3.728 22.289 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.893 -4.088 20.303 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.395 -2.683 22.853 1.00 0.00 C ATOM 0 H ILE A 20 28.970 -5.283 18.993 1.00 0.00 H new ATOM 0 HA ILE A 20 28.569 -6.844 21.413 1.00 0.00 H new ATOM 0 HB ILE A 20 29.943 -5.256 22.134 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.689 -3.244 21.655 1.00 0.00 H new ATOM 0 HG13 ILE A 20 27.890 -4.211 23.102 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.546 -3.300 20.679 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.483 -4.811 19.740 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.136 -3.652 19.651 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.835 -1.943 23.425 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.121 -3.171 23.503 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.917 -2.189 22.033 1.00 0.00 H new ATOM 328 N ARG A 21 26.238 -4.675 20.544 1.00 0.00 N ATOM 329 CA ARG A 21 24.815 -4.348 20.795 1.00 0.00 C ATOM 330 C ARG A 21 23.991 -5.608 20.588 1.00 0.00 C ATOM 331 O ARG A 21 23.092 -5.912 21.346 1.00 0.00 O ATOM 332 CB ARG A 21 24.354 -3.258 19.833 1.00 0.00 C ATOM 333 CG ARG A 21 25.078 -1.960 20.174 1.00 0.00 C ATOM 334 CD ARG A 21 24.759 -0.908 19.120 1.00 0.00 C ATOM 335 NE ARG A 21 23.310 -0.572 19.185 1.00 0.00 N ATOM 336 CZ ARG A 21 22.873 0.299 20.056 1.00 0.00 C ATOM 337 NH1 ARG A 21 21.601 0.586 20.109 1.00 0.00 N ATOM 338 NH2 ARG A 21 23.706 0.880 20.875 1.00 0.00 N ATOM 0 H ARG A 21 26.697 -4.111 19.829 1.00 0.00 H new ATOM 0 HA ARG A 21 24.689 -3.983 21.814 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.566 -3.549 18.804 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.276 -3.119 19.909 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.771 -1.608 21.159 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.153 -2.132 20.218 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.360 -0.014 19.288 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.014 -1.281 18.128 1.00 0.00 H new ATOM 0 HE ARG A 21 22.655 -1.024 18.547 1.00 0.00 H new ATOM 0 HH11 ARG A 21 20.948 0.131 19.471 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.259 1.266 20.789 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.700 0.655 20.836 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.363 1.560 21.554 1.00 0.00 H new ATOM 352 N ARG A 22 24.314 -6.358 19.576 1.00 0.00 N ATOM 353 CA ARG A 22 23.578 -7.622 19.325 1.00 0.00 C ATOM 354 C ARG A 22 23.901 -8.578 20.466 1.00 0.00 C ATOM 355 O ARG A 22 23.203 -9.542 20.710 1.00 0.00 O ATOM 356 CB ARG A 22 24.037 -8.229 17.997 1.00 0.00 C ATOM 357 CG ARG A 22 23.382 -7.474 16.837 1.00 0.00 C ATOM 358 CD ARG A 22 23.885 -8.044 15.510 1.00 0.00 C ATOM 359 NE ARG A 22 23.319 -9.407 15.306 1.00 0.00 N ATOM 360 CZ ARG A 22 23.300 -9.934 14.113 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.814 -11.132 13.937 1.00 0.00 N ATOM 362 NH2 ARG A 22 23.767 -9.262 13.096 1.00 0.00 N ATOM 0 H ARG A 22 25.058 -6.149 18.910 1.00 0.00 H new ATOM 0 HA ARG A 22 22.505 -7.438 19.271 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.122 -8.172 17.915 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.769 -9.285 17.955 1.00 0.00 H new ATOM 0 HG2 ARG A 22 22.297 -7.565 16.896 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.617 -6.412 16.901 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.593 -7.391 14.688 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.974 -8.088 15.511 1.00 0.00 H new ATOM 0 HE ARG A 22 22.946 -9.928 16.100 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.449 -11.656 14.732 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.799 -11.544 13.004 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.146 -8.325 13.235 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.752 -9.674 12.163 1.00 0.00 H new ATOM 376 N ARG A 23 24.965 -8.304 21.177 1.00 0.00 N ATOM 377 CA ARG A 23 25.361 -9.173 22.319 1.00 0.00 C ATOM 378 C ARG A 23 24.836 -8.569 23.622 1.00 0.00 C ATOM 379 O ARG A 23 25.415 -8.750 24.672 1.00 0.00 O ATOM 380 CB ARG A 23 26.891 -9.273 22.390 1.00 0.00 C ATOM 381 CG ARG A 23 27.295 -10.513 23.213 1.00 0.00 C ATOM 382 CD ARG A 23 27.377 -11.747 22.299 1.00 0.00 C ATOM 383 NE ARG A 23 27.136 -12.979 23.099 1.00 0.00 N ATOM 384 CZ ARG A 23 26.899 -14.109 22.490 1.00 0.00 C ATOM 385 NH1 ARG A 23 26.694 -15.198 23.182 1.00 0.00 N ATOM 386 NH2 ARG A 23 26.866 -14.149 21.186 1.00 0.00 N ATOM 0 H ARG A 23 25.580 -7.507 21.011 1.00 0.00 H new ATOM 0 HA ARG A 23 24.939 -10.168 22.176 1.00 0.00 H new ATOM 0 HB2 ARG A 23 27.307 -9.341 21.385 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.303 -8.373 22.846 1.00 0.00 H new ATOM 0 HG2 ARG A 23 28.258 -10.342 23.694 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.568 -10.686 24.007 1.00 0.00 H new ATOM 0 HD2 ARG A 23 26.639 -11.670 21.500 1.00 0.00 H new ATOM 0 HD3 ARG A 23 28.357 -11.796 21.824 1.00 0.00 H new ATOM 0 HE ARG A 23 27.156 -12.940 24.118 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.719 -15.167 24.201 1.00 0.00 H new ATOM 0 HH12 ARG A 23 26.509 -16.079 22.703 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.025 -13.299 20.645 1.00 0.00 H new ATOM 0 HH22 ARG A 23 26.681 -15.031 20.707 1.00 0.00 H new