USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -2.78! C(o=-3.4!,f=-2.8!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -10.5! C(o=-11!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.204 -1.148 -2.392 1.00 0.00 N ATOM 154 CA HIS A 10 -4.398 0.038 -2.667 1.00 0.00 C ATOM 155 C HIS A 10 -3.676 0.429 -1.401 1.00 0.00 C ATOM 156 O HIS A 10 -2.525 0.851 -1.412 1.00 0.00 O ATOM 157 CB HIS A 10 -5.285 1.192 -3.099 1.00 0.00 C ATOM 158 CG HIS A 10 -5.464 1.170 -4.590 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.786 2.040 -5.425 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.246 0.396 -5.412 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.167 1.774 -6.683 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.055 0.779 -6.735 1.00 0.00 N ATOM 0 HA HIS A 10 -3.691 -0.185 -3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.255 1.120 -2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.840 2.138 -2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.908 -0.390 -5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.799 2.302 -7.550 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.498 0.385 -7.565 1.00 0.00 H new ATOM 171 N HIS A 11 -4.387 0.221 -0.313 1.00 0.00 N ATOM 172 CA HIS A 11 -3.888 0.470 1.018 1.00 0.00 C ATOM 173 C HIS A 11 -2.427 0.081 1.098 1.00 0.00 C ATOM 174 O HIS A 11 -1.569 0.819 1.592 1.00 0.00 O ATOM 175 CB HIS A 11 -4.670 -0.436 1.959 1.00 0.00 C ATOM 176 CG HIS A 11 -5.904 0.268 2.451 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.094 0.607 3.784 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.031 0.691 1.793 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.297 1.207 3.882 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.911 1.283 2.695 1.00 0.00 N ATOM 0 H HIS A 11 -5.344 -0.132 -0.332 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.997 1.523 1.276 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.948 -1.355 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.044 -0.722 2.804 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.209 0.581 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.714 1.581 4.805 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.826 1.687 2.495 1.00 0.00 H new ATOM 189 N LEU A 12 -2.169 -1.096 0.582 1.00 0.00 N ATOM 190 CA LEU A 12 -0.826 -1.636 0.570 1.00 0.00 C ATOM 191 C LEU A 12 -0.101 -1.110 -0.628 1.00 0.00 C ATOM 192 O LEU A 12 1.024 -0.645 -0.524 1.00 0.00 O ATOM 193 CB LEU A 12 -0.863 -3.159 0.506 1.00 0.00 C ATOM 194 CG LEU A 12 -1.262 -3.719 1.870 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.411 -5.239 1.769 1.00 0.00 C ATOM 196 CD2 LEU A 12 -0.177 -3.375 2.896 1.00 0.00 C ATOM 0 H LEU A 12 -2.873 -1.703 0.162 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.314 -1.336 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.574 -3.484 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.114 -3.545 0.215 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.210 -3.282 2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.696 -5.642 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.181 -5.481 1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.463 -5.678 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.459 -3.773 3.871 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.771 -3.814 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.070 -2.292 2.963 1.00 0.00 H new ATOM 208 N ALA A 13 -0.767 -1.169 -1.759 1.00 0.00 N ATOM 209 CA ALA A 13 -0.178 -0.665 -2.999 1.00 0.00 C ATOM 210 C ALA A 13 0.448 0.692 -2.718 1.00 0.00 C ATOM 211 O ALA A 13 1.451 1.083 -3.315 1.00 0.00 O ATOM 212 CB ALA A 13 -1.239 -0.533 -4.094 1.00 0.00 C ATOM 0 H ALA A 13 -1.706 -1.554 -1.856 1.00 0.00 H new ATOM 0 HA ALA A 13 0.579 -1.366 -3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.776 -0.156 -5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.684 -1.509 -4.289 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.014 0.160 -3.768 1.00 0.00 H new ATOM 218 N HIS A 14 -0.161 1.384 -1.770 1.00 0.00 N ATOM 219 CA HIS A 14 0.304 2.691 -1.337 1.00 0.00 C ATOM 220 C HIS A 14 1.592 2.526 -0.561 1.00 0.00 C ATOM 221 O HIS A 14 2.639 3.083 -0.917 1.00 0.00 O ATOM 222 CB HIS A 14 -0.773 3.322 -0.468 1.00 0.00 C ATOM 223 CG HIS A 14 -0.192 4.361 0.452 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.140 4.426 1.821 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.432 5.510 -0.010 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.507 5.596 2.212 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.832 6.213 1.070 1.00 0.00 N flip ATOM 0 H HIS A 14 -0.992 1.055 -1.279 1.00 0.00 H new ATOM 0 HA HIS A 14 0.496 3.337 -2.193 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.534 3.778 -1.101 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.269 2.549 0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.572 5.790 -1.044 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.704 5.932 3.219 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.322 7.106 1.022 1.00 0.00 H new ATOM 236 N LEU A 15 1.525 1.716 0.473 1.00 0.00 N ATOM 237 CA LEU A 15 2.714 1.442 1.251 1.00 0.00 C ATOM 238 C LEU A 15 3.747 0.916 0.298 1.00 0.00 C ATOM 239 O LEU A 15 4.937 1.199 0.391 1.00 0.00 O ATOM 240 CB LEU A 15 2.441 0.361 2.299 1.00 0.00 C ATOM 241 CG LEU A 15 1.949 0.952 3.626 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.560 2.425 3.471 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.730 0.155 4.088 1.00 0.00 C ATOM 0 H LEU A 15 0.678 1.244 0.790 1.00 0.00 H new ATOM 0 HA LEU A 15 3.040 2.349 1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.696 -0.335 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.352 -0.212 2.474 1.00 0.00 H new ATOM 0 HG LEU A 15 2.755 0.891 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.216 2.813 4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.426 2.997 3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.761 2.515 2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.366 0.561 5.032 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.056 0.224 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.009 -0.889 4.227 1.00 0.00 H new ATOM 255 N ALA A 16 3.242 0.139 -0.627 1.00 0.00 N ATOM 256 CA ALA A 16 4.074 -0.481 -1.638 1.00 0.00 C ATOM 257 C ALA A 16 4.766 0.581 -2.464 1.00 0.00 C ATOM 258 O ALA A 16 5.879 0.379 -2.950 1.00 0.00 O ATOM 259 CB ALA A 16 3.220 -1.369 -2.544 1.00 0.00 C ATOM 0 H ALA A 16 2.249 -0.083 -0.704 1.00 0.00 H new ATOM 0 HA ALA A 16 4.829 -1.095 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.853 -1.831 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.742 -2.146 -1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.455 -0.764 -3.031 1.00 0.00 H new ATOM 265 N LEU A 17 4.093 1.708 -2.613 1.00 0.00 N ATOM 266 CA LEU A 17 4.634 2.814 -3.385 1.00 0.00 C ATOM 267 C LEU A 17 5.938 3.290 -2.786 1.00 0.00 C ATOM 268 O LEU A 17 6.954 3.386 -3.475 1.00 0.00 O ATOM 269 CB LEU A 17 3.596 3.954 -3.473 1.00 0.00 C ATOM 270 CG LEU A 17 4.066 5.222 -2.747 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.160 5.921 -3.559 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.878 6.175 -2.588 1.00 0.00 C ATOM 0 H LEU A 17 3.172 1.882 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 17 4.846 2.474 -4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.403 4.187 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.653 3.619 -3.042 1.00 0.00 H new ATOM 0 HG LEU A 17 4.465 4.948 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.485 6.819 -3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.007 5.247 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.767 6.195 -4.538 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.203 7.079 -2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.488 6.438 -3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.096 5.687 -2.006 1.00 0.00 H new ATOM 284 N HIS A 18 5.921 3.568 -1.504 1.00 0.00 N ATOM 285 CA HIS A 18 7.139 4.014 -0.861 1.00 0.00 C ATOM 286 C HIS A 18 8.024 2.827 -0.640 1.00 0.00 C ATOM 287 O HIS A 18 9.228 2.882 -0.877 1.00 0.00 O ATOM 288 CB HIS A 18 6.846 4.723 0.434 1.00 0.00 C ATOM 289 CG HIS A 18 6.315 3.779 1.460 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.035 3.429 1.775 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.133 3.097 2.342 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.045 2.538 2.848 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.336 2.371 3.147 1.00 0.00 N flip ATOM 0 H HIS A 18 5.104 3.497 -0.898 1.00 0.00 H new ATOM 0 HA HIS A 18 7.647 4.733 -1.504 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.755 5.195 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.122 5.519 0.260 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.212 3.139 2.378 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.194 2.082 3.332 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.676 1.767 3.895 1.00 0.00 H new ATOM 302 N LEU A 19 7.404 1.737 -0.232 1.00 0.00 N ATOM 303 CA LEU A 19 8.145 0.503 -0.047 1.00 0.00 C ATOM 304 C LEU A 19 8.973 0.298 -1.288 1.00 0.00 C ATOM 305 O LEU A 19 10.088 -0.214 -1.246 1.00 0.00 O ATOM 306 CB LEU A 19 7.204 -0.695 0.112 1.00 0.00 C ATOM 307 CG LEU A 19 7.442 -1.381 1.450 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.925 -1.709 1.619 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.990 -0.467 2.586 1.00 0.00 C ATOM 0 H LEU A 19 6.407 1.679 -0.025 1.00 0.00 H new ATOM 0 HA LEU A 19 8.756 0.575 0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.168 -0.363 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.365 -1.403 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 19 6.867 -2.307 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.082 -2.199 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.244 -2.373 0.816 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.508 -0.789 1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.162 -0.962 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.557 0.463 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.928 -0.249 2.477 1.00 0.00 H new ATOM 321 N ALA A 20 8.403 0.739 -2.400 1.00 0.00 N ATOM 322 CA ALA A 20 9.086 0.633 -3.684 1.00 0.00 C ATOM 323 C ALA A 20 10.375 1.428 -3.625 1.00 0.00 C ATOM 324 O ALA A 20 11.473 0.889 -3.786 1.00 0.00 O ATOM 325 CB ALA A 20 8.208 1.171 -4.813 1.00 0.00 C ATOM 0 H ALA A 20 7.479 1.169 -2.441 1.00 0.00 H new ATOM 0 HA ALA A 20 9.299 -0.417 -3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.739 1.081 -5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.283 0.597 -4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.975 2.219 -4.625 1.00 0.00 H new ATOM 331 N LEU A 21 10.221 2.711 -3.374 1.00 0.00 N ATOM 332 CA LEU A 21 11.370 3.591 -3.260 1.00 0.00 C ATOM 333 C LEU A 21 12.293 3.061 -2.178 1.00 0.00 C ATOM 334 O LEU A 21 13.508 2.982 -2.355 1.00 0.00 O ATOM 335 CB LEU A 21 10.927 5.013 -2.899 1.00 0.00 C ATOM 336 CG LEU A 21 10.388 5.727 -4.145 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.903 5.404 -4.331 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.556 7.236 -3.972 1.00 0.00 C ATOM 0 H LEU A 21 9.318 3.168 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 21 11.890 3.621 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.157 4.978 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.767 5.571 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 21 10.942 5.388 -5.021 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.528 5.915 -5.218 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.777 4.328 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.345 5.739 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.174 7.748 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.001 7.565 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.612 7.472 -3.844 1.00 0.00 H new ATOM 350 N ALA A 22 11.688 2.681 -1.063 1.00 0.00 N ATOM 351 CA ALA A 22 12.433 2.132 0.063 1.00 0.00 C ATOM 352 C ALA A 22 13.205 0.900 -0.378 1.00 0.00 C ATOM 353 O ALA A 22 14.326 0.656 0.067 1.00 0.00 O ATOM 354 CB ALA A 22 11.477 1.759 1.198 1.00 0.00 C ATOM 0 H ALA A 22 10.681 2.742 -0.912 1.00 0.00 H new ATOM 0 HA ALA A 22 13.133 2.887 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.046 1.350 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.938 2.648 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.765 1.013 0.844 1.00 0.00 H new ATOM 360 N LEU A 23 12.593 0.128 -1.260 1.00 0.00 N ATOM 361 CA LEU A 23 13.231 -1.078 -1.769 1.00 0.00 C ATOM 362 C LEU A 23 14.578 -0.723 -2.361 1.00 0.00 C ATOM 363 O LEU A 23 15.578 -1.406 -2.124 1.00 0.00 O ATOM 364 CB LEU A 23 12.355 -1.731 -2.849 1.00 0.00 C ATOM 365 CG LEU A 23 12.184 -3.229 -2.558 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.540 -3.934 -2.666 1.00 0.00 C ATOM 367 CD2 LEU A 23 11.621 -3.431 -1.145 1.00 0.00 C ATOM 0 H LEU A 23 11.663 0.311 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 23 13.362 -1.782 -0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.380 -1.245 -2.879 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.810 -1.593 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 23 11.491 -3.651 -3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.415 -4.997 -2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.938 -3.805 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.233 -3.503 -1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.504 -4.497 -0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.307 -3.001 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.652 -2.939 -1.066 1.00 0.00 H new