USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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+ -136:sc= -1.15 (180deg=-3.47!) USER MOD Single : X 22 LYS NZ :NH3+ -163:sc= -0.0629 (180deg=-0.356) USER MOD Single : X 23 LYS NZ :NH3+ 170:sc= -0.0219 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -1.653 0.467 -0.067 1.00 0.00 N ATOM 231 CA TRP X 14 -2.419 0.935 -1.211 1.00 0.00 C ATOM 232 C TRP X 14 -3.686 0.097 -1.359 1.00 0.00 C ATOM 233 O TRP X 14 -4.758 0.615 -1.680 1.00 0.00 O ATOM 234 CB TRP X 14 -1.572 0.860 -2.483 1.00 0.00 C ATOM 235 CG TRP X 14 -2.301 1.305 -3.714 1.00 0.00 C ATOM 236 CD1 TRP X 14 -2.853 0.505 -4.673 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.564 2.654 -4.115 1.00 0.00 C ATOM 238 NE1 TRP X 14 -3.437 1.275 -5.650 1.00 0.00 N ATOM 239 CE2 TRP X 14 -3.274 2.598 -5.331 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.266 3.906 -3.568 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -3.696 3.745 -6.000 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -2.682 5.042 -4.235 1.00 0.00 C ATOM 243 CH2 TRP X 14 -3.389 4.955 -5.442 1.00 0.00 C ATOM 0 HA TRP X 14 -2.702 1.975 -1.051 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -0.682 1.477 -2.354 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.231 -0.166 -2.623 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -2.834 -0.575 -4.665 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -3.914 0.920 -6.478 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -1.720 3.984 -2.640 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -4.246 3.681 -6.927 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -2.459 6.013 -3.819 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -3.697 5.862 -5.941 1.00 0.00 H new ATOM 254 N LYS X 15 -3.555 -1.194 -1.088 1.00 0.00 N ATOM 255 CA LYS X 15 -4.682 -2.107 -1.166 1.00 0.00 C ATOM 256 C LYS X 15 -5.704 -1.765 -0.091 1.00 0.00 C ATOM 257 O LYS X 15 -6.910 -1.837 -0.323 1.00 0.00 O ATOM 258 CB LYS X 15 -4.213 -3.556 -1.013 1.00 0.00 C ATOM 259 CG LYS X 15 -3.123 -3.947 -2.000 1.00 0.00 C ATOM 260 CD LYS X 15 -2.804 -5.431 -1.929 1.00 0.00 C ATOM 261 CE LYS X 15 -1.608 -5.780 -2.795 1.00 0.00 C ATOM 262 NZ LYS X 15 -1.410 -7.248 -2.908 1.00 0.00 N ATOM 0 H LYS X 15 -2.676 -1.632 -0.812 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.150 -2.001 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.844 -3.705 0.002 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -5.066 -4.222 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -3.439 -3.691 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.221 -3.371 -1.793 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -2.602 -5.713 -0.896 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -3.671 -6.007 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.745 -5.355 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -0.711 -5.325 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -0.583 -7.442 -3.508 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -1.254 -7.651 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -2.255 -7.681 -3.333 1.00 0.00 H new ATOM 276 N ALA X 16 -5.209 -1.363 1.075 1.00 0.00 N ATOM 277 CA ALA X 16 -6.068 -0.977 2.184 1.00 0.00 C ATOM 278 C ALA X 16 -6.717 0.378 1.924 1.00 0.00 C ATOM 279 O ALA X 16 -7.768 0.698 2.481 1.00 0.00 O ATOM 280 CB ALA X 16 -5.272 -0.938 3.479 1.00 0.00 C ATOM 0 H ALA X 16 -4.211 -1.297 1.275 1.00 0.00 H new ATOM 0 HA ALA X 16 -6.858 -1.722 2.277 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -5.927 -0.648 4.300 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -4.854 -1.925 3.679 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.463 -0.213 3.387 1.00 0.00 H new ATOM 286 N LEU X 17 -6.089 1.174 1.071 1.00 0.00 N ATOM 287 CA LEU X 17 -6.615 2.477 0.722 1.00 0.00 C ATOM 288 C LEU X 17 -7.755 2.291 -0.254 1.00 0.00 C ATOM 289 O LEU X 17 -8.773 2.973 -0.178 1.00 0.00 O ATOM 290 CB LEU X 17 -5.522 3.360 0.109 1.00 0.00 C ATOM 291 CG LEU X 17 -5.960 4.780 -0.253 1.00 0.00 C ATOM 292 CD1 LEU X 17 -6.395 5.538 0.993 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.837 5.520 -0.963 1.00 0.00 C ATOM 0 H LEU X 17 -5.212 0.935 0.609 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.975 2.977 1.621 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.690 3.421 0.811 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.145 2.873 -0.790 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.811 4.715 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -6.703 6.546 0.716 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -7.231 5.019 1.462 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -5.563 5.593 1.695 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -5.167 6.528 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.967 5.574 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.572 4.988 -1.877 1.00 0.00 H new ATOM 305 N ALA X 18 -7.579 1.335 -1.155 1.00 0.00 N ATOM 306 CA ALA X 18 -8.621 0.982 -2.096 1.00 0.00 C ATOM 307 C ALA X 18 -9.771 0.287 -1.374 1.00 0.00 C ATOM 308 O ALA X 18 -10.939 0.434 -1.745 1.00 0.00 O ATOM 309 CB ALA X 18 -8.067 0.097 -3.203 1.00 0.00 C ATOM 0 H ALA X 18 -6.721 0.792 -1.251 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.001 1.896 -2.552 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -8.866 -0.157 -3.900 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.278 0.630 -3.734 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.660 -0.816 -2.769 1.00 0.00 H new ATOM 315 N LEU X 19 -9.425 -0.469 -0.337 1.00 0.00 N ATOM 316 CA LEU X 19 -10.407 -1.155 0.490 1.00 0.00 C ATOM 317 C LEU X 19 -11.354 -0.154 1.142 1.00 0.00 C ATOM 318 O LEU X 19 -12.569 -0.300 1.074 1.00 0.00 O ATOM 319 CB LEU X 19 -9.692 -1.977 1.567 1.00 0.00 C ATOM 320 CG LEU X 19 -10.598 -2.814 2.473 1.00 0.00 C ATOM 321 CD1 LEU X 19 -11.264 -3.929 1.684 1.00 0.00 C ATOM 322 CD2 LEU X 19 -9.805 -3.383 3.641 1.00 0.00 C ATOM 0 H LEU X 19 -8.459 -0.622 -0.048 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.993 -1.821 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.982 -2.644 1.078 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.112 -1.297 2.192 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.379 -2.165 2.871 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -11.904 -4.512 2.347 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.867 -3.499 0.884 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -10.500 -4.577 1.254 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -10.465 -3.975 4.275 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.002 -4.015 3.262 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.379 -2.566 4.224 1.00 0.00 H new ATOM 334 N LYS X 20 -10.787 0.879 1.749 1.00 0.00 N ATOM 335 CA LYS X 20 -11.575 1.870 2.475 1.00 0.00 C ATOM 336 C LYS X 20 -12.038 2.997 1.553 1.00 0.00 C ATOM 337 O LYS X 20 -12.639 3.974 2.005 1.00 0.00 O ATOM 338 CB LYS X 20 -10.756 2.441 3.639 1.00 0.00 C ATOM 339 CG LYS X 20 -10.410 1.410 4.704 1.00 0.00 C ATOM 340 CD LYS X 20 -9.563 2.000 5.828 1.00 0.00 C ATOM 341 CE LYS X 20 -10.342 2.985 6.696 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.487 4.324 6.062 1.00 0.00 N ATOM 0 H LYS X 20 -9.782 1.054 1.754 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.462 1.374 2.868 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.834 2.870 3.247 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.315 3.255 4.101 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -11.329 1.000 5.122 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -9.872 0.581 4.243 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -9.183 1.192 6.453 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -8.698 2.505 5.399 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -11.331 2.577 6.902 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -9.836 3.095 7.655 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -10.301 5.064 6.768 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -9.807 4.413 5.280 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -11.454 4.431 5.694 1.00 0.00 H new ATOM 356 N LEU X 21 -11.771 2.849 0.262 1.00 0.00 N ATOM 357 CA LEU X 21 -12.120 3.873 -0.714 1.00 0.00 C ATOM 358 C LEU X 21 -13.592 3.785 -1.100 1.00 0.00 C ATOM 359 O LEU X 21 -14.303 4.790 -1.113 1.00 0.00 O ATOM 360 CB LEU X 21 -11.247 3.735 -1.965 1.00 0.00 C ATOM 361 CG LEU X 21 -11.461 4.812 -3.032 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.112 6.190 -2.486 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.635 4.502 -4.269 1.00 0.00 C ATOM 0 H LEU X 21 -11.313 2.028 -0.134 1.00 0.00 H new ATOM 0 HA LEU X 21 -11.941 4.846 -0.256 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.200 3.750 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.435 2.760 -2.414 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.515 4.815 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -11.271 6.940 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -11.747 6.413 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -10.067 6.205 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.798 5.276 -5.019 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.578 4.471 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -10.935 3.536 -4.674 1.00 0.00 H new ATOM 375 N LYS X 22 -14.048 2.577 -1.409 1.00 0.00 N ATOM 376 CA LYS X 22 -15.412 2.382 -1.891 1.00 0.00 C ATOM 377 C LYS X 22 -16.097 1.234 -1.166 1.00 0.00 C ATOM 378 O LYS X 22 -16.879 0.493 -1.761 1.00 0.00 O ATOM 379 CB LYS X 22 -15.414 2.120 -3.401 1.00 0.00 C ATOM 380 CG LYS X 22 -14.888 3.285 -4.216 1.00 0.00 C ATOM 381 CD LYS X 22 -14.960 3.005 -5.704 1.00 0.00 C ATOM 382 CE LYS X 22 -14.484 4.200 -6.511 1.00 0.00 C ATOM 383 NZ LYS X 22 -15.333 5.401 -6.276 1.00 0.00 N ATOM 0 H LYS X 22 -13.498 1.721 -1.335 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.969 3.296 -1.685 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -14.809 1.238 -3.610 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -16.431 1.892 -3.721 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -15.465 4.180 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -13.855 3.490 -3.934 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -14.349 2.135 -5.943 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.985 2.760 -5.982 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.451 4.428 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -14.495 3.950 -7.572 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -15.171 6.094 -7.034 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -16.335 5.122 -6.270 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -15.087 5.826 -5.359 1.00 0.00 H new ATOM 397 N LYS X 23 -15.803 1.085 0.116 1.00 0.00 N ATOM 398 CA LYS X 23 -16.434 0.050 0.922 1.00 0.00 C ATOM 399 C LYS X 23 -16.893 0.606 2.259 1.00 0.00 C ATOM 400 O LYS X 23 -16.093 0.814 3.174 1.00 0.00 O ATOM 401 CB LYS X 23 -15.493 -1.136 1.128 1.00 0.00 C ATOM 402 CG LYS X 23 -15.394 -2.038 -0.092 1.00 0.00 C ATOM 403 CD LYS X 23 -14.306 -3.083 0.063 1.00 0.00 C ATOM 404 CE LYS X 23 -14.334 -4.095 -1.071 1.00 0.00 C ATOM 405 NZ LYS X 23 -14.266 -3.450 -2.409 1.00 0.00 N ATOM 0 H LYS X 23 -15.133 1.666 0.620 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.311 -0.303 0.380 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.500 -0.764 1.379 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.839 -1.723 1.979 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -16.351 -2.533 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -15.192 -1.432 -0.976 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -13.332 -2.594 0.090 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -14.430 -3.599 1.015 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -13.497 -4.784 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -15.246 -4.688 -1.003 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -14.118 -4.177 -3.138 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -15.157 -2.947 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -13.476 -2.774 -2.429 1.00 0.00 H new