USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 : X 15 LYS NZ :NH3+ -168:sc= -0.013 (180deg=-0.191) USER MOD Single : X 20 LYS NZ :NH3+ 162:sc= -0.058 (180deg=-0.362) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 2.460 0.735 -0.031 1.00 0.00 N ATOM 231 CA TRP X 14 3.685 0.807 0.751 1.00 0.00 C ATOM 232 C TRP X 14 4.747 -0.138 0.203 1.00 0.00 C ATOM 233 O TRP X 14 5.465 -0.795 0.952 1.00 0.00 O ATOM 234 CB TRP X 14 3.386 0.483 2.215 1.00 0.00 C ATOM 235 CG TRP X 14 2.329 1.366 2.804 1.00 0.00 C ATOM 236 CD1 TRP X 14 2.507 2.590 3.384 1.00 0.00 C ATOM 237 CD2 TRP X 14 0.923 1.099 2.858 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.299 3.094 3.800 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.312 2.198 3.491 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.118 0.030 2.442 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.064 2.263 3.706 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -1.246 0.101 2.653 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.825 1.206 3.285 1.00 0.00 C ATOM 0 HA TRP X 14 4.077 1.822 0.681 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.069 -0.557 2.294 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.302 0.582 2.798 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.458 3.088 3.499 1.00 0.00 H new ATOM 0 HE1 TRP X 14 1.160 3.991 4.264 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.556 -0.834 1.965 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.514 3.118 4.188 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -1.876 -0.712 2.324 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.893 1.226 3.444 1.00 0.00 H new ATOM 254 N LYS X 15 4.837 -0.199 -1.112 1.00 0.00 N ATOM 255 CA LYS X 15 5.855 -0.998 -1.775 1.00 0.00 C ATOM 256 C LYS X 15 6.856 -0.084 -2.474 1.00 0.00 C ATOM 257 O LYS X 15 8.045 -0.380 -2.546 1.00 0.00 O ATOM 258 CB LYS X 15 5.203 -1.948 -2.787 1.00 0.00 C ATOM 259 CG LYS X 15 6.194 -2.790 -3.578 1.00 0.00 C ATOM 260 CD LYS X 15 6.978 -3.731 -2.680 1.00 0.00 C ATOM 261 CE LYS X 15 8.002 -4.524 -3.473 1.00 0.00 C ATOM 262 NZ LYS X 15 7.369 -5.356 -4.532 1.00 0.00 N ATOM 0 H LYS X 15 4.213 0.298 -1.748 1.00 0.00 H new ATOM 0 HA LYS X 15 6.383 -1.594 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.520 -2.612 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS X 15 4.603 -1.363 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS X 15 5.659 -3.368 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS X 15 6.885 -2.135 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS X 15 7.482 -3.159 -1.901 1.00 0.00 H new ATOM 0 HD3 LYS X 15 6.293 -4.415 -2.180 1.00 0.00 H new ATOM 0 HE2 LYS X 15 8.716 -3.839 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS X 15 8.565 -5.167 -2.796 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 8.068 -6.027 -4.910 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 6.568 -5.881 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 7.029 -4.742 -5.299 1.00 0.00 H new ATOM 276 N ALA X 16 6.360 1.048 -2.958 1.00 0.00 N ATOM 277 CA ALA X 16 7.177 1.992 -3.706 1.00 0.00 C ATOM 278 C ALA X 16 8.293 2.581 -2.847 1.00 0.00 C ATOM 279 O ALA X 16 9.442 2.659 -3.281 1.00 0.00 O ATOM 280 CB ALA X 16 6.302 3.097 -4.275 1.00 0.00 C ATOM 0 H ALA X 16 5.388 1.335 -2.844 1.00 0.00 H new ATOM 0 HA ALA X 16 7.650 1.451 -4.525 1.00 0.00 H new ATOM 0 HB1 ALA X 16 6.920 3.800 -4.833 1.00 0.00 H new ATOM 0 HB2 ALA X 16 5.555 2.664 -4.940 1.00 0.00 H new ATOM 0 HB3 ALA X 16 5.802 3.621 -3.460 1.00 0.00 H new ATOM 286 N LEU X 17 7.953 2.979 -1.627 1.00 0.00 N ATOM 287 CA LEU X 17 8.923 3.593 -0.721 1.00 0.00 C ATOM 288 C LEU X 17 9.704 2.535 0.054 1.00 0.00 C ATOM 289 O LEU X 17 10.674 2.851 0.740 1.00 0.00 O ATOM 290 CB LEU X 17 8.226 4.534 0.278 1.00 0.00 C ATOM 291 CG LEU X 17 7.545 3.857 1.482 1.00 0.00 C ATOM 292 CD1 LEU X 17 7.057 4.897 2.471 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.380 2.982 1.045 1.00 0.00 C ATOM 0 H LEU X 17 7.014 2.889 -1.240 1.00 0.00 H new ATOM 0 HA LEU X 17 9.615 4.168 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU X 17 8.964 5.243 0.654 1.00 0.00 H new ATOM 0 HB3 LEU X 17 7.475 5.112 -0.261 1.00 0.00 H new ATOM 0 HG LEU X 17 8.290 3.222 1.962 1.00 0.00 H new ATOM 0 HD11 LEU X 17 6.579 4.400 3.315 1.00 0.00 H new ATOM 0 HD12 LEU X 17 7.903 5.485 2.828 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.338 5.555 1.982 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.923 2.520 1.920 1.00 0.00 H new ATOM 0 HD22 LEU X 17 5.639 3.593 0.529 1.00 0.00 H new ATOM 0 HD23 LEU X 17 6.741 2.205 0.372 1.00 0.00 H new ATOM 305 N ALA X 18 9.282 1.284 -0.060 1.00 0.00 N ATOM 306 CA ALA X 18 9.863 0.216 0.741 1.00 0.00 C ATOM 307 C ALA X 18 11.157 -0.300 0.127 1.00 0.00 C ATOM 308 O ALA X 18 12.064 -0.734 0.845 1.00 0.00 O ATOM 309 CB ALA X 18 8.867 -0.920 0.908 1.00 0.00 C ATOM 0 H ALA X 18 8.543 0.984 -0.696 1.00 0.00 H new ATOM 0 HA ALA X 18 10.101 0.626 1.722 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.315 -1.711 1.509 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.972 -0.549 1.407 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.599 -1.316 -0.072 1.00 0.00 H new ATOM 315 N LEU X 19 11.241 -0.237 -1.201 1.00 0.00 N ATOM 316 CA LEU X 19 12.385 -0.777 -1.927 1.00 0.00 C ATOM 317 C LEU X 19 13.693 -0.155 -1.441 1.00 0.00 C ATOM 318 O LEU X 19 14.523 -0.836 -0.836 1.00 0.00 O ATOM 319 CB LEU X 19 12.222 -0.556 -3.432 1.00 0.00 C ATOM 320 CG LEU X 19 13.327 -1.161 -4.301 1.00 0.00 C ATOM 321 CD1 LEU X 19 13.388 -2.671 -4.116 1.00 0.00 C ATOM 322 CD2 LEU X 19 13.101 -0.812 -5.761 1.00 0.00 C ATOM 0 H LEU X 19 10.527 0.184 -1.796 1.00 0.00 H new ATOM 0 HA LEU X 19 12.425 -1.849 -1.732 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.266 -0.976 -3.744 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.177 0.516 -3.623 1.00 0.00 H new ATOM 0 HG LEU X 19 14.282 -0.740 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU X 19 14.180 -3.083 -4.742 1.00 0.00 H new ATOM 0 HD12 LEU X 19 13.595 -2.901 -3.071 1.00 0.00 H new ATOM 0 HD13 LEU X 19 12.433 -3.112 -4.402 1.00 0.00 H new ATOM 0 HD21 LEU X 19 13.895 -1.249 -6.367 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.138 -1.207 -6.085 1.00 0.00 H new ATOM 0 HD23 LEU X 19 13.108 0.271 -5.881 1.00 0.00 H new ATOM 334 N LYS X 20 13.858 1.141 -1.661 1.00 0.00 N ATOM 335 CA LYS X 20 15.088 1.817 -1.279 1.00 0.00 C ATOM 336 C LYS X 20 14.993 2.304 0.165 1.00 0.00 C ATOM 337 O LYS X 20 15.537 3.346 0.534 1.00 0.00 O ATOM 338 CB LYS X 20 15.386 2.982 -2.225 1.00 0.00 C ATOM 339 CG LYS X 20 16.851 3.387 -2.225 1.00 0.00 C ATOM 340 CD LYS X 20 17.125 4.543 -3.168 1.00 0.00 C ATOM 341 CE LYS X 20 18.616 4.810 -3.292 1.00 0.00 C ATOM 342 NZ LYS X 20 19.335 3.671 -3.923 1.00 0.00 N ATOM 0 H LYS X 20 13.160 1.742 -2.099 1.00 0.00 H new ATOM 0 HA LYS X 20 15.911 1.106 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS X 20 15.091 2.705 -3.237 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.778 3.840 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS X 20 17.149 3.666 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS X 20 17.463 2.532 -2.513 1.00 0.00 H new ATOM 0 HD2 LYS X 20 16.710 4.320 -4.151 1.00 0.00 H new ATOM 0 HD3 LYS X 20 16.621 5.439 -2.805 1.00 0.00 H new ATOM 0 HE2 LYS X 20 18.775 5.712 -3.884 1.00 0.00 H new ATOM 0 HE3 LYS X 20 19.034 5.000 -2.303 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 20.263 3.993 -4.266 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 19.469 2.914 -3.223 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 18.777 3.308 -4.722 1.00 0.00 H new ATOM 356 N LEU X 21 14.265 1.553 0.972 1.00 0.00 N ATOM 357 CA LEU X 21 14.208 1.793 2.402 1.00 0.00 C ATOM 358 C LEU X 21 14.898 0.648 3.122 1.00 0.00 C ATOM 359 O LEU X 21 15.770 0.858 3.966 1.00 0.00 O ATOM 360 CB LEU X 21 12.755 1.929 2.871 1.00 0.00 C ATOM 361 CG LEU X 21 12.573 2.226 4.360 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.286 3.514 4.743 1.00 0.00 C ATOM 363 CD2 LEU X 21 11.094 2.318 4.706 1.00 0.00 C ATOM 0 H LEU X 21 13.700 0.764 0.657 1.00 0.00 H new ATOM 0 HA LEU X 21 14.719 2.728 2.633 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.279 2.725 2.298 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.226 1.006 2.634 1.00 0.00 H new ATOM 0 HG LEU X 21 13.014 1.407 4.928 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.144 3.706 5.806 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.351 3.417 4.531 1.00 0.00 H new ATOM 0 HD13 LEU X 21 12.875 4.343 4.166 1.00 0.00 H new ATOM 0 HD21 LEU X 21 10.982 2.530 5.769 1.00 0.00 H new ATOM 0 HD22 LEU X 21 10.634 3.118 4.126 1.00 0.00 H new ATOM 0 HD23 LEU X 21 10.606 1.372 4.471 1.00 0.00 H new ATOM 375 N LYS X 22 14.512 -0.571 2.766 1.00 0.00 N ATOM 376 CA LYS X 22 15.154 -1.762 3.304 1.00 0.00 C ATOM 377 C LYS X 22 16.423 -2.066 2.514 1.00 0.00 C ATOM 378 O LYS X 22 17.407 -2.560 3.062 1.00 0.00 O ATOM 379 CB LYS X 22 14.195 -2.957 3.257 1.00 0.00 C ATOM 380 CG LYS X 22 13.702 -3.299 1.858 1.00 0.00 C ATOM 381 CD LYS X 22 12.658 -4.402 1.883 1.00 0.00 C ATOM 382 CE LYS X 22 11.447 -4.004 2.712 1.00 0.00 C ATOM 383 NZ LYS X 22 10.387 -5.044 2.690 1.00 0.00 N ATOM 0 H LYS X 22 13.757 -0.760 2.107 1.00 0.00 H new ATOM 0 HA LYS X 22 15.420 -1.580 4.345 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.696 -3.829 3.678 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.335 -2.745 3.893 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.279 -2.408 1.394 1.00 0.00 H new ATOM 0 HG3 LYS X 22 14.545 -3.610 1.241 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.344 -4.630 0.865 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.098 -5.311 2.292 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.756 -3.825 3.742 1.00 0.00 H new ATOM 0 HE3 LYS X 22 11.041 -3.066 2.333 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 9.581 -4.731 3.268 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 10.072 -5.198 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.765 -5.933 3.076 1.00 0.00 H new