USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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+ -160:sc= -0.0442 (180deg=-0.409) USER MOD Single : X 20 LYS NZ :NH3+ -164:sc= 1.25 (180deg=1.09) USER MOD Single : X 22 LYS NZ :NH3+ -106:sc= -0.953 (180deg=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 3.251 1.206 -0.560 1.00 0.00 N ATOM 231 CA TRP X 14 4.095 0.447 0.351 1.00 0.00 C ATOM 232 C TRP X 14 5.239 -0.214 -0.409 1.00 0.00 C ATOM 233 O TRP X 14 6.379 -0.233 0.058 1.00 0.00 O ATOM 234 CB TRP X 14 3.260 -0.612 1.079 1.00 0.00 C ATOM 235 CG TRP X 14 3.961 -1.245 2.243 1.00 0.00 C ATOM 236 CD1 TRP X 14 3.921 -0.828 3.539 1.00 0.00 C ATOM 237 CD2 TRP X 14 4.805 -2.402 2.221 1.00 0.00 C ATOM 238 NE1 TRP X 14 4.681 -1.656 4.327 1.00 0.00 N ATOM 239 CE2 TRP X 14 5.236 -2.629 3.542 1.00 0.00 C ATOM 240 CE3 TRP X 14 5.236 -3.272 1.214 1.00 0.00 C ATOM 241 CZ2 TRP X 14 6.077 -3.686 3.880 1.00 0.00 C ATOM 242 CZ3 TRP X 14 6.071 -4.320 1.552 1.00 0.00 C ATOM 243 CH2 TRP X 14 6.484 -4.519 2.875 1.00 0.00 C ATOM 0 HA TRP X 14 4.519 1.130 1.087 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.336 -0.153 1.430 1.00 0.00 H new ATOM 0 HB3 TRP X 14 2.980 -1.390 0.369 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.371 0.030 3.895 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.811 -1.561 5.334 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.922 -3.127 0.191 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 6.396 -3.842 4.900 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 6.411 -4.997 0.782 1.00 0.00 H new ATOM 0 HH2 TRP X 14 7.137 -5.347 3.106 1.00 0.00 H new ATOM 254 N LYS X 15 4.926 -0.736 -1.591 1.00 0.00 N ATOM 255 CA LYS X 15 5.895 -1.475 -2.395 1.00 0.00 C ATOM 256 C LYS X 15 7.134 -0.643 -2.702 1.00 0.00 C ATOM 257 O LYS X 15 8.245 -1.017 -2.329 1.00 0.00 O ATOM 258 CB LYS X 15 5.250 -1.950 -3.698 1.00 0.00 C ATOM 259 CG LYS X 15 4.224 -3.050 -3.495 1.00 0.00 C ATOM 260 CD LYS X 15 3.587 -3.478 -4.808 1.00 0.00 C ATOM 261 CE LYS X 15 2.827 -4.785 -4.657 1.00 0.00 C ATOM 262 NZ LYS X 15 3.740 -5.921 -4.364 1.00 0.00 N ATOM 0 H LYS X 15 4.002 -0.660 -2.016 1.00 0.00 H new ATOM 0 HA LYS X 15 6.212 -2.338 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.771 -1.102 -4.188 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.029 -2.309 -4.371 1.00 0.00 H new ATOM 0 HG2 LYS X 15 4.701 -3.910 -3.025 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.449 -2.703 -2.811 1.00 0.00 H new ATOM 0 HD2 LYS X 15 2.908 -2.699 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS X 15 4.359 -3.591 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS X 15 2.095 -4.690 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS X 15 2.272 -4.991 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 3.266 -6.817 -4.598 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 4.605 -5.828 -4.934 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 3.989 -5.915 -3.354 1.00 0.00 H new ATOM 276 N ALA X 16 6.935 0.492 -3.362 1.00 0.00 N ATOM 277 CA ALA X 16 8.044 1.360 -3.746 1.00 0.00 C ATOM 278 C ALA X 16 8.654 2.035 -2.525 1.00 0.00 C ATOM 279 O ALA X 16 9.802 2.478 -2.552 1.00 0.00 O ATOM 280 CB ALA X 16 7.580 2.401 -4.754 1.00 0.00 C ATOM 0 H ALA X 16 6.016 0.834 -3.643 1.00 0.00 H new ATOM 0 HA ALA X 16 8.813 0.743 -4.212 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.419 3.040 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA X 16 7.197 1.901 -5.644 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.791 3.009 -4.312 1.00 0.00 H new ATOM 286 N LEU X 17 7.884 2.097 -1.451 1.00 0.00 N ATOM 287 CA LEU X 17 8.341 2.714 -0.217 1.00 0.00 C ATOM 288 C LEU X 17 9.384 1.831 0.461 1.00 0.00 C ATOM 289 O LEU X 17 10.527 2.245 0.653 1.00 0.00 O ATOM 290 CB LEU X 17 7.158 2.963 0.726 1.00 0.00 C ATOM 291 CG LEU X 17 7.507 3.649 2.049 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.106 5.025 1.799 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.274 3.755 2.933 1.00 0.00 C ATOM 0 H LEU X 17 6.935 1.726 -1.409 1.00 0.00 H new ATOM 0 HA LEU X 17 8.800 3.673 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.421 3.572 0.204 1.00 0.00 H new ATOM 0 HB3 LEU X 17 6.683 2.007 0.946 1.00 0.00 H new ATOM 0 HG LEU X 17 8.251 3.042 2.565 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.347 5.496 2.752 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.014 4.924 1.204 1.00 0.00 H new ATOM 0 HD13 LEU X 17 7.387 5.643 1.261 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.539 4.245 3.870 1.00 0.00 H new ATOM 0 HD22 LEU X 17 5.509 4.339 2.422 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.889 2.757 3.142 1.00 0.00 H new ATOM 305 N ALA X 18 8.993 0.603 0.783 1.00 0.00 N ATOM 306 CA ALA X 18 9.878 -0.331 1.473 1.00 0.00 C ATOM 307 C ALA X 18 11.048 -0.738 0.584 1.00 0.00 C ATOM 308 O ALA X 18 12.129 -1.063 1.074 1.00 0.00 O ATOM 309 CB ALA X 18 9.099 -1.558 1.922 1.00 0.00 C ATOM 0 H ALA X 18 8.067 0.229 0.577 1.00 0.00 H new ATOM 0 HA ALA X 18 10.284 0.170 2.352 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.770 -2.247 2.435 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.302 -1.255 2.601 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.667 -2.053 1.052 1.00 0.00 H new ATOM 315 N LEU X 19 10.826 -0.694 -0.728 1.00 0.00 N ATOM 316 CA LEU X 19 11.844 -1.076 -1.706 1.00 0.00 C ATOM 317 C LEU X 19 13.130 -0.271 -1.508 1.00 0.00 C ATOM 318 O LEU X 19 14.231 -0.828 -1.473 1.00 0.00 O ATOM 319 CB LEU X 19 11.314 -0.867 -3.126 1.00 0.00 C ATOM 320 CG LEU X 19 12.227 -1.375 -4.242 1.00 0.00 C ATOM 321 CD1 LEU X 19 12.390 -2.881 -4.140 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.669 -0.986 -5.601 1.00 0.00 C ATOM 0 H LEU X 19 9.943 -0.395 -1.141 1.00 0.00 H new ATOM 0 HA LEU X 19 12.075 -2.131 -1.558 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.348 -1.365 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU X 19 11.138 0.198 -3.278 1.00 0.00 H new ATOM 0 HG LEU X 19 13.208 -0.913 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU X 19 13.042 -3.231 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.830 -3.135 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.415 -3.360 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU X 19 12.330 -1.355 -6.385 1.00 0.00 H new ATOM 0 HD22 LEU X 19 10.678 -1.423 -5.726 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.597 0.100 -5.668 1.00 0.00 H new ATOM 334 N LYS X 20 12.983 1.038 -1.368 1.00 0.00 N ATOM 335 CA LYS X 20 14.130 1.913 -1.170 1.00 0.00 C ATOM 336 C LYS X 20 14.365 2.181 0.312 1.00 0.00 C ATOM 337 O LYS X 20 15.366 2.787 0.690 1.00 0.00 O ATOM 338 CB LYS X 20 13.947 3.232 -1.922 1.00 0.00 C ATOM 339 CG LYS X 20 12.617 3.918 -1.659 1.00 0.00 C ATOM 340 CD LYS X 20 12.550 5.266 -2.355 1.00 0.00 C ATOM 341 CE LYS X 20 11.161 5.875 -2.272 1.00 0.00 C ATOM 342 NZ LYS X 20 10.180 5.140 -3.110 1.00 0.00 N ATOM 0 H LYS X 20 12.083 1.517 -1.388 1.00 0.00 H new ATOM 0 HA LYS X 20 15.006 1.404 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS X 20 14.754 3.910 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.041 3.044 -2.992 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.802 3.284 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.479 4.052 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS X 20 13.272 5.945 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.834 5.150 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS X 20 10.826 5.873 -1.235 1.00 0.00 H new ATOM 0 HE3 LYS X 20 11.202 6.916 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 9.331 5.725 -3.245 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 10.604 4.928 -4.035 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 9.917 4.252 -2.638 1.00 0.00 H new ATOM 356 N LEU X 21 13.441 1.724 1.146 1.00 0.00 N ATOM 357 CA LEU X 21 13.575 1.876 2.588 1.00 0.00 C ATOM 358 C LEU X 21 14.555 0.840 3.133 1.00 0.00 C ATOM 359 O LEU X 21 15.290 1.100 4.087 1.00 0.00 O ATOM 360 CB LEU X 21 12.210 1.743 3.273 1.00 0.00 C ATOM 361 CG LEU X 21 12.189 2.071 4.768 1.00 0.00 C ATOM 362 CD1 LEU X 21 12.614 3.511 5.009 1.00 0.00 C ATOM 363 CD2 LEU X 21 10.803 1.826 5.343 1.00 0.00 C ATOM 0 H LEU X 21 12.591 1.245 0.849 1.00 0.00 H new ATOM 0 HA LEU X 21 13.965 2.871 2.801 1.00 0.00 H new ATOM 0 HB2 LEU X 21 11.503 2.398 2.765 1.00 0.00 H new ATOM 0 HB3 LEU X 21 11.853 0.722 3.138 1.00 0.00 H new ATOM 0 HG LEU X 21 12.898 1.415 5.273 1.00 0.00 H new ATOM 0 HD11 LEU X 21 12.592 3.723 6.078 1.00 0.00 H new ATOM 0 HD12 LEU X 21 13.625 3.660 4.630 1.00 0.00 H new ATOM 0 HD13 LEU X 21 11.930 4.184 4.492 1.00 0.00 H new ATOM 0 HD21 LEU X 21 10.803 2.063 6.407 1.00 0.00 H new ATOM 0 HD22 LEU X 21 10.079 2.459 4.830 1.00 0.00 H new ATOM 0 HD23 LEU X 21 10.532 0.779 5.205 1.00 0.00 H new ATOM 375 N LYS X 22 14.556 -0.343 2.523 1.00 0.00 N ATOM 376 CA LYS X 22 15.528 -1.372 2.870 1.00 0.00 C ATOM 377 C LYS X 22 16.769 -1.236 1.986 1.00 0.00 C ATOM 378 O LYS X 22 17.856 -1.708 2.324 1.00 0.00 O ATOM 379 CB LYS X 22 14.918 -2.775 2.730 1.00 0.00 C ATOM 380 CG LYS X 22 14.534 -3.147 1.303 1.00 0.00 C ATOM 381 CD LYS X 22 13.836 -4.505 1.220 1.00 0.00 C ATOM 382 CE LYS X 22 14.775 -5.671 1.531 1.00 0.00 C ATOM 383 NZ LYS X 22 15.011 -5.845 2.992 1.00 0.00 N ATOM 0 H LYS X 22 13.898 -0.610 1.791 1.00 0.00 H new ATOM 0 HA LYS X 22 15.818 -1.236 3.912 1.00 0.00 H new ATOM 0 HB2 LYS X 22 15.631 -3.509 3.106 1.00 0.00 H new ATOM 0 HB3 LYS X 22 14.032 -2.839 3.362 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.877 -2.379 0.895 1.00 0.00 H new ATOM 0 HG3 LYS X 22 15.429 -3.164 0.682 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.999 -4.522 1.918 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.421 -4.635 0.221 1.00 0.00 H new ATOM 0 HE2 LYS X 22 14.354 -6.590 1.123 1.00 0.00 H new ATOM 0 HE3 LYS X 22 15.729 -5.508 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 15.967 -5.514 3.231 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 14.310 -5.292 3.525 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 14.921 -6.851 3.241 1.00 0.00 H new