USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 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+ -169:sc= -0.0237 (180deg=-0.181) USER MOD Single : X 22 LYS NZ :NH3+ 167:sc= -0.0337 (180deg=-0.201) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -1.797 0.834 -1.432 1.00 0.00 N ATOM 231 CA TRP X 14 -2.895 1.240 -2.296 1.00 0.00 C ATOM 232 C TRP X 14 -3.964 0.156 -2.362 1.00 0.00 C ATOM 233 O TRP X 14 -4.932 0.267 -3.112 1.00 0.00 O ATOM 234 CB TRP X 14 -2.380 1.573 -3.696 1.00 0.00 C ATOM 235 CG TRP X 14 -1.641 2.874 -3.750 1.00 0.00 C ATOM 236 CD1 TRP X 14 -0.288 3.058 -3.705 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.220 4.179 -3.842 1.00 0.00 C ATOM 238 NE1 TRP X 14 0.005 4.400 -3.767 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.164 5.108 -3.847 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.533 4.651 -3.913 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.383 6.483 -3.933 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.749 6.012 -3.996 1.00 0.00 C ATOM 243 CH2 TRP X 14 -2.679 6.915 -4.000 1.00 0.00 C ATOM 0 HA TRP X 14 -3.348 2.136 -1.872 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.722 0.773 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -3.221 1.610 -4.388 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.443 2.267 -3.632 1.00 0.00 H new ATOM 0 HE1 TRP X 14 0.942 4.803 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -4.365 3.963 -3.903 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -0.559 7.181 -3.946 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -4.760 6.386 -4.059 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.881 7.974 -4.057 1.00 0.00 H new ATOM 254 N LYS X 15 -3.776 -0.895 -1.583 1.00 0.00 N ATOM 255 CA LYS X 15 -4.780 -1.937 -1.455 1.00 0.00 C ATOM 256 C LYS X 15 -5.494 -1.796 -0.119 1.00 0.00 C ATOM 257 O LYS X 15 -6.693 -2.051 -0.010 1.00 0.00 O ATOM 258 CB LYS X 15 -4.141 -3.324 -1.571 1.00 0.00 C ATOM 259 CG LYS X 15 -3.460 -3.579 -2.908 1.00 0.00 C ATOM 260 CD LYS X 15 -4.444 -3.503 -4.067 1.00 0.00 C ATOM 261 CE LYS X 15 -5.471 -4.628 -4.026 1.00 0.00 C ATOM 262 NZ LYS X 15 -6.411 -4.562 -5.177 1.00 0.00 N ATOM 0 H LYS X 15 -2.934 -1.050 -1.028 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.503 -1.829 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.409 -3.444 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -4.909 -4.081 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.666 -2.847 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.989 -4.562 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -4.959 -2.543 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -3.897 -3.547 -5.009 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -4.957 -5.589 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -6.034 -4.573 -3.094 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -7.094 -5.344 -5.113 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -6.920 -3.655 -5.158 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -5.877 -4.641 -6.066 1.00 0.00 H new ATOM 276 N ALA X 16 -4.749 -1.366 0.891 1.00 0.00 N ATOM 277 CA ALA X 16 -5.295 -1.189 2.230 1.00 0.00 C ATOM 278 C ALA X 16 -6.197 0.037 2.309 1.00 0.00 C ATOM 279 O ALA X 16 -7.261 -0.008 2.922 1.00 0.00 O ATOM 280 CB ALA X 16 -4.173 -1.084 3.251 1.00 0.00 C ATOM 0 H ALA X 16 -3.760 -1.132 0.807 1.00 0.00 H new ATOM 0 HA ALA X 16 -5.902 -2.065 2.458 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -4.598 -0.952 4.246 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -3.575 -1.995 3.230 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -3.541 -0.229 3.010 1.00 0.00 H new ATOM 286 N LEU X 17 -5.781 1.127 1.673 1.00 0.00 N ATOM 287 CA LEU X 17 -6.568 2.352 1.679 1.00 0.00 C ATOM 288 C LEU X 17 -7.706 2.236 0.681 1.00 0.00 C ATOM 289 O LEU X 17 -8.726 2.920 0.793 1.00 0.00 O ATOM 290 CB LEU X 17 -5.696 3.573 1.352 1.00 0.00 C ATOM 291 CG LEU X 17 -4.883 4.148 2.522 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.802 4.538 3.669 1.00 0.00 C ATOM 293 CD2 LEU X 17 -3.819 3.166 2.998 1.00 0.00 C ATOM 0 H LEU X 17 -4.908 1.186 1.150 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.978 2.492 2.679 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -5.005 3.299 0.554 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -6.339 4.361 0.960 1.00 0.00 H new ATOM 0 HG LEU X 17 -4.372 5.042 2.164 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.209 4.943 4.489 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.511 5.292 3.327 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -6.346 3.659 4.015 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -3.263 3.605 3.826 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -4.297 2.244 3.330 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -3.135 2.945 2.179 1.00 0.00 H new ATOM 305 N ALA X 18 -7.533 1.344 -0.285 1.00 0.00 N ATOM 306 CA ALA X 18 -8.545 1.114 -1.296 1.00 0.00 C ATOM 307 C ALA X 18 -9.727 0.351 -0.714 1.00 0.00 C ATOM 308 O ALA X 18 -10.829 0.398 -1.253 1.00 0.00 O ATOM 309 CB ALA X 18 -7.961 0.364 -2.481 1.00 0.00 C ATOM 0 H ALA X 18 -6.697 0.768 -0.386 1.00 0.00 H new ATOM 0 HA ALA X 18 -8.901 2.084 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -8.738 0.202 -3.228 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.153 0.949 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.573 -0.598 -2.147 1.00 0.00 H new ATOM 315 N LEU X 19 -9.487 -0.351 0.392 1.00 0.00 N ATOM 316 CA LEU X 19 -10.541 -1.095 1.073 1.00 0.00 C ATOM 317 C LEU X 19 -11.654 -0.156 1.522 1.00 0.00 C ATOM 318 O LEU X 19 -12.834 -0.437 1.319 1.00 0.00 O ATOM 319 CB LEU X 19 -9.976 -1.850 2.280 1.00 0.00 C ATOM 320 CG LEU X 19 -8.962 -2.946 1.947 1.00 0.00 C ATOM 321 CD1 LEU X 19 -8.424 -3.582 3.221 1.00 0.00 C ATOM 322 CD2 LEU X 19 -9.585 -3.999 1.038 1.00 0.00 C ATOM 0 H LEU X 19 -8.571 -0.419 0.835 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.953 -1.818 0.370 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.503 -1.131 2.949 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -10.805 -2.298 2.828 1.00 0.00 H new ATOM 0 HG LEU X 19 -8.127 -2.490 1.414 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.704 -4.359 2.964 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.935 -2.821 3.829 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -9.247 -4.022 3.784 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.847 -4.769 0.814 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -10.441 -4.452 1.539 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.914 -3.530 0.110 1.00 0.00 H new ATOM 334 N LYS X 20 -11.273 0.971 2.112 1.00 0.00 N ATOM 335 CA LYS X 20 -12.251 1.942 2.585 1.00 0.00 C ATOM 336 C LYS X 20 -12.823 2.726 1.414 1.00 0.00 C ATOM 337 O LYS X 20 -14.011 3.042 1.391 1.00 0.00 O ATOM 338 CB LYS X 20 -11.617 2.897 3.598 1.00 0.00 C ATOM 339 CG LYS X 20 -12.614 3.856 4.222 1.00 0.00 C ATOM 340 CD LYS X 20 -11.949 4.773 5.231 1.00 0.00 C ATOM 341 CE LYS X 20 -12.955 5.707 5.884 1.00 0.00 C ATOM 342 NZ LYS X 20 -13.640 6.581 4.891 1.00 0.00 N ATOM 0 H LYS X 20 -10.301 1.233 2.273 1.00 0.00 H new ATOM 0 HA LYS X 20 -13.060 1.402 3.078 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -11.140 2.315 4.387 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.832 3.470 3.105 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -13.084 4.453 3.440 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -13.407 3.290 4.711 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.455 4.175 5.997 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.175 5.359 4.736 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -13.699 5.119 6.421 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -12.446 6.328 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -14.173 7.322 5.390 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -12.932 7.022 4.270 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -14.294 6.010 4.319 1.00 0.00 H new ATOM 356 N LEU X 21 -11.972 3.020 0.435 1.00 0.00 N ATOM 357 CA LEU X 21 -12.379 3.764 -0.758 1.00 0.00 C ATOM 358 C LEU X 21 -13.425 2.982 -1.555 1.00 0.00 C ATOM 359 O LEU X 21 -14.255 3.560 -2.257 1.00 0.00 O ATOM 360 CB LEU X 21 -11.154 4.052 -1.635 1.00 0.00 C ATOM 361 CG LEU X 21 -11.417 4.875 -2.897 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.880 6.278 -2.535 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.164 4.930 -3.759 1.00 0.00 C ATOM 0 H LEU X 21 -10.988 2.753 0.443 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.825 4.707 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.413 4.575 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.710 3.101 -1.930 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.210 4.392 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -12.062 6.848 -3.446 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.801 6.219 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -11.110 6.774 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.364 5.519 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.354 5.392 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -9.875 3.919 -4.046 1.00 0.00 H new ATOM 375 N LYS X 22 -13.371 1.664 -1.429 1.00 0.00 N ATOM 376 CA LYS X 22 -14.288 0.772 -2.129 1.00 0.00 C ATOM 377 C LYS X 22 -15.629 0.688 -1.396 1.00 0.00 C ATOM 378 O LYS X 22 -16.615 0.170 -1.928 1.00 0.00 O ATOM 379 CB LYS X 22 -13.650 -0.619 -2.234 1.00 0.00 C ATOM 380 CG LYS X 22 -14.424 -1.609 -3.088 1.00 0.00 C ATOM 381 CD LYS X 22 -13.732 -2.961 -3.119 1.00 0.00 C ATOM 382 CE LYS X 22 -14.475 -3.953 -3.994 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.520 -3.520 -5.415 1.00 0.00 N ATOM 0 H LYS X 22 -12.692 1.182 -0.840 1.00 0.00 H new ATOM 0 HA LYS X 22 -14.477 1.165 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -12.646 -0.513 -2.644 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -13.543 -1.031 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -15.434 -1.723 -2.694 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -14.519 -1.222 -4.103 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.714 -2.840 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -13.657 -3.355 -2.105 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.992 -4.928 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -15.492 -4.075 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -14.835 -4.313 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.185 -2.727 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -13.572 -3.217 -5.716 1.00 0.00 H new ATOM 397 N LYS X 23 -15.657 1.202 -0.175 1.00 0.00 N ATOM 398 CA LYS X 23 -16.851 1.152 0.656 1.00 0.00 C ATOM 399 C LYS X 23 -17.472 2.538 0.805 1.00 0.00 C ATOM 400 O LYS X 23 -18.553 2.802 0.275 1.00 0.00 O ATOM 401 CB LYS X 23 -16.510 0.582 2.038 1.00 0.00 C ATOM 402 CG LYS X 23 -17.693 0.528 2.992 1.00 0.00 C ATOM 403 CD LYS X 23 -17.252 0.135 4.389 1.00 0.00 C ATOM 404 CE LYS X 23 -18.425 0.074 5.352 1.00 0.00 C ATOM 405 NZ LYS X 23 -17.984 -0.218 6.740 1.00 0.00 N ATOM 0 H LYS X 23 -14.860 1.662 0.265 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.576 0.501 0.168 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.108 -0.424 1.916 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.722 1.188 2.486 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -18.184 1.501 3.023 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -18.428 -0.188 2.625 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -16.758 -0.836 4.355 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.518 0.853 4.754 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -18.961 1.023 5.333 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -19.125 -0.694 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -18.813 -0.252 7.368 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -17.495 -1.135 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -17.336 0.528 7.062 1.00 0.00 H new