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+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 167:sc= -0.0361 (180deg=-0.292) USER MOD Single : X 22 LYS NZ :NH3+ -169:sc= -0.0255 (180deg=-0.207) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 3.133 1.263 -0.080 1.00 0.00 N ATOM 231 CA TRP X 14 4.356 1.216 0.713 1.00 0.00 C ATOM 232 C TRP X 14 5.412 0.359 0.020 1.00 0.00 C ATOM 233 O TRP X 14 6.543 0.245 0.487 1.00 0.00 O ATOM 234 CB TRP X 14 4.064 0.677 2.114 1.00 0.00 C ATOM 235 CG TRP X 14 2.964 1.419 2.816 1.00 0.00 C ATOM 236 CD1 TRP X 14 1.807 0.888 3.315 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.916 2.826 3.098 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.043 1.877 3.882 1.00 0.00 N ATOM 239 CE2 TRP X 14 1.702 3.074 3.766 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.779 3.897 2.854 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.330 4.346 4.190 1.00 0.00 C ATOM 242 CZ3 TRP X 14 3.409 5.160 3.277 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.193 5.374 3.939 1.00 0.00 C ATOM 0 HA TRP X 14 4.744 2.230 0.807 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.794 -0.377 2.042 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.972 0.733 2.714 1.00 0.00 H new ATOM 0 HD1 TRP X 14 1.534 -0.156 3.270 1.00 0.00 H new ATOM 0 HE1 TRP X 14 0.131 1.743 4.319 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.718 3.741 2.344 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.393 4.514 4.699 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 4.068 5.996 3.094 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.933 6.373 4.257 1.00 0.00 H new ATOM 254 N LYS X 15 5.024 -0.231 -1.102 1.00 0.00 N ATOM 255 CA LYS X 15 5.926 -1.023 -1.924 1.00 0.00 C ATOM 256 C LYS X 15 7.111 -0.180 -2.391 1.00 0.00 C ATOM 257 O LYS X 15 8.252 -0.646 -2.411 1.00 0.00 O ATOM 258 CB LYS X 15 5.154 -1.586 -3.122 1.00 0.00 C ATOM 259 CG LYS X 15 6.014 -2.311 -4.144 1.00 0.00 C ATOM 260 CD LYS X 15 5.180 -2.767 -5.331 1.00 0.00 C ATOM 261 CE LYS X 15 6.049 -3.280 -6.466 1.00 0.00 C ATOM 262 NZ LYS X 15 5.226 -3.678 -7.639 1.00 0.00 N ATOM 0 H LYS X 15 4.074 -0.173 -1.468 1.00 0.00 H new ATOM 0 HA LYS X 15 6.320 -1.849 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.391 -2.273 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS X 15 4.634 -0.768 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS X 15 6.812 -1.652 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS X 15 6.491 -3.173 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS X 15 4.495 -3.553 -5.014 1.00 0.00 H new ATOM 0 HD3 LYS X 15 4.570 -1.937 -5.687 1.00 0.00 H new ATOM 0 HE2 LYS X 15 6.758 -2.507 -6.762 1.00 0.00 H new ATOM 0 HE3 LYS X 15 6.633 -4.134 -6.122 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 5.847 -4.024 -8.398 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 4.567 -4.432 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 4.688 -2.856 -7.980 1.00 0.00 H new ATOM 276 N ALA X 16 6.833 1.072 -2.739 1.00 0.00 N ATOM 277 CA ALA X 16 7.868 1.992 -3.184 1.00 0.00 C ATOM 278 C ALA X 16 8.869 2.266 -2.066 1.00 0.00 C ATOM 279 O ALA X 16 10.062 2.433 -2.311 1.00 0.00 O ATOM 280 CB ALA X 16 7.243 3.293 -3.668 1.00 0.00 C ATOM 0 H ALA X 16 5.895 1.472 -2.720 1.00 0.00 H new ATOM 0 HA ALA X 16 8.404 1.530 -4.013 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.028 3.973 -3.998 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.569 3.086 -4.499 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.684 3.753 -2.853 1.00 0.00 H new ATOM 286 N LEU X 17 8.371 2.293 -0.836 1.00 0.00 N ATOM 287 CA LEU X 17 9.215 2.534 0.326 1.00 0.00 C ATOM 288 C LEU X 17 10.014 1.282 0.667 1.00 0.00 C ATOM 289 O LEU X 17 11.191 1.358 1.019 1.00 0.00 O ATOM 290 CB LEU X 17 8.379 2.967 1.540 1.00 0.00 C ATOM 291 CG LEU X 17 7.786 4.382 1.479 1.00 0.00 C ATOM 292 CD1 LEU X 17 6.632 4.459 0.487 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.334 4.825 2.866 1.00 0.00 C ATOM 0 H LEU X 17 7.385 2.151 -0.618 1.00 0.00 H new ATOM 0 HA LEU X 17 9.902 3.343 0.078 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.561 2.257 1.665 1.00 0.00 H new ATOM 0 HB3 LEU X 17 9.003 2.894 2.431 1.00 0.00 H new ATOM 0 HG LEU X 17 8.565 5.060 1.131 1.00 0.00 H new ATOM 0 HD11 LEU X 17 6.235 5.474 0.468 1.00 0.00 H new ATOM 0 HD12 LEU X 17 6.989 4.191 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU X 17 5.846 3.768 0.789 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.916 5.830 2.809 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.575 4.137 3.239 1.00 0.00 H new ATOM 0 HD23 LEU X 17 8.188 4.826 3.544 1.00 0.00 H new ATOM 305 N ALA X 18 9.372 0.131 0.536 1.00 0.00 N ATOM 306 CA ALA X 18 10.013 -1.144 0.831 1.00 0.00 C ATOM 307 C ALA X 18 11.205 -1.384 -0.088 1.00 0.00 C ATOM 308 O ALA X 18 12.228 -1.918 0.332 1.00 0.00 O ATOM 309 CB ALA X 18 9.008 -2.282 0.708 1.00 0.00 C ATOM 0 H ALA X 18 8.403 0.053 0.226 1.00 0.00 H new ATOM 0 HA ALA X 18 10.381 -1.110 1.857 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.501 -3.228 0.931 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.191 -2.124 1.412 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.612 -2.310 -0.307 1.00 0.00 H new ATOM 315 N LEU X 19 11.079 -0.961 -1.337 1.00 0.00 N ATOM 316 CA LEU X 19 12.120 -1.197 -2.329 1.00 0.00 C ATOM 317 C LEU X 19 13.090 -0.021 -2.424 1.00 0.00 C ATOM 318 O LEU X 19 13.881 0.066 -3.366 1.00 0.00 O ATOM 319 CB LEU X 19 11.490 -1.458 -3.697 1.00 0.00 C ATOM 320 CG LEU X 19 10.536 -2.651 -3.760 1.00 0.00 C ATOM 321 CD1 LEU X 19 9.897 -2.740 -5.135 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.273 -3.942 -3.433 1.00 0.00 C ATOM 0 H LEU X 19 10.267 -0.453 -1.689 1.00 0.00 H new ATOM 0 HA LEU X 19 12.686 -2.073 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.948 -0.564 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.288 -1.613 -4.423 1.00 0.00 H new ATOM 0 HG LEU X 19 9.751 -2.507 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.220 -3.594 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.338 -1.826 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU X 19 10.674 -2.864 -5.890 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.578 -4.780 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.077 -4.094 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.692 -3.877 -2.429 1.00 0.00 H new ATOM 334 N LYS X 20 13.037 0.881 -1.454 1.00 0.00 N ATOM 335 CA LYS X 20 13.913 2.047 -1.465 1.00 0.00 C ATOM 336 C LYS X 20 14.510 2.314 -0.090 1.00 0.00 C ATOM 337 O LYS X 20 15.715 2.506 0.042 1.00 0.00 O ATOM 338 CB LYS X 20 13.152 3.274 -1.968 1.00 0.00 C ATOM 339 CG LYS X 20 14.005 4.530 -2.046 1.00 0.00 C ATOM 340 CD LYS X 20 13.243 5.689 -2.670 1.00 0.00 C ATOM 341 CE LYS X 20 14.090 6.951 -2.716 1.00 0.00 C ATOM 342 NZ LYS X 20 15.352 6.745 -3.477 1.00 0.00 N ATOM 0 H LYS X 20 12.404 0.831 -0.656 1.00 0.00 H new ATOM 0 HA LYS X 20 14.739 1.838 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.746 3.059 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS X 20 12.304 3.461 -1.309 1.00 0.00 H new ATOM 0 HG2 LYS X 20 14.335 4.808 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS X 20 14.901 4.326 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.933 5.420 -3.680 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.335 5.879 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.517 7.756 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.326 7.267 -1.700 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.792 7.666 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 16.005 6.163 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 15.142 6.262 -4.374 1.00 0.00 H new ATOM 356 N LEU X 21 13.672 2.324 0.930 1.00 0.00 N ATOM 357 CA LEU X 21 14.134 2.581 2.283 1.00 0.00 C ATOM 358 C LEU X 21 14.644 1.298 2.927 1.00 0.00 C ATOM 359 O LEU X 21 15.562 1.329 3.744 1.00 0.00 O ATOM 360 CB LEU X 21 13.019 3.194 3.138 1.00 0.00 C ATOM 361 CG LEU X 21 12.643 4.650 2.819 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.885 5.529 2.801 1.00 0.00 C ATOM 363 CD2 LEU X 21 11.889 4.754 1.500 1.00 0.00 C ATOM 0 H LEU X 21 12.669 2.157 0.848 1.00 0.00 H new ATOM 0 HA LEU X 21 14.955 3.296 2.226 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.126 2.578 3.030 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.320 3.139 4.184 1.00 0.00 H new ATOM 0 HG LEU X 21 11.978 5.004 3.607 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.600 6.556 2.574 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.370 5.494 3.777 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.576 5.167 2.040 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.639 5.797 1.305 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.515 4.374 0.692 1.00 0.00 H new ATOM 0 HD23 LEU X 21 10.973 4.166 1.557 1.00 0.00 H new ATOM 375 N LYS X 22 14.055 0.167 2.547 1.00 0.00 N ATOM 376 CA LYS X 22 14.493 -1.125 3.067 1.00 0.00 C ATOM 377 C LYS X 22 15.571 -1.710 2.163 1.00 0.00 C ATOM 378 O LYS X 22 16.243 -2.682 2.514 1.00 0.00 O ATOM 379 CB LYS X 22 13.319 -2.097 3.175 1.00 0.00 C ATOM 380 CG LYS X 22 12.182 -1.591 4.042 1.00 0.00 C ATOM 381 CD LYS X 22 11.059 -2.612 4.126 1.00 0.00 C ATOM 382 CE LYS X 22 9.907 -2.120 4.987 1.00 0.00 C ATOM 383 NZ LYS X 22 10.336 -1.830 6.380 1.00 0.00 N ATOM 0 H LYS X 22 13.279 0.119 1.886 1.00 0.00 H new ATOM 0 HA LYS X 22 14.903 -0.972 4.065 1.00 0.00 H new ATOM 0 HB2 LYS X 22 12.937 -2.303 2.175 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.679 -3.043 3.580 1.00 0.00 H new ATOM 0 HG2 LYS X 22 12.554 -1.372 5.043 1.00 0.00 H new ATOM 0 HG3 LYS X 22 11.798 -0.656 3.633 1.00 0.00 H new ATOM 0 HD2 LYS X 22 10.694 -2.833 3.123 1.00 0.00 H new ATOM 0 HD3 LYS X 22 11.446 -3.544 4.537 1.00 0.00 H new ATOM 0 HE2 LYS X 22 9.482 -1.219 4.544 1.00 0.00 H new ATOM 0 HE3 LYS X 22 9.118 -2.872 5.000 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 9.498 -1.679 6.977 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 10.883 -2.634 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.927 -0.974 6.390 1.00 0.00 H new