USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0359) USER MOD Single : A 26 SER OG : rot -3:sc= 0.0991 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.324 0.064 0.991 1.00 0.00 N ATOM 235 CA LYS A 16 -3.892 -0.339 1.152 1.00 0.00 C ATOM 236 C LYS A 16 -3.215 0.332 2.369 1.00 0.00 C ATOM 237 O LYS A 16 -2.006 0.322 2.488 1.00 0.00 O ATOM 238 CB LYS A 16 -3.223 0.029 -0.185 1.00 0.00 C ATOM 239 CG LYS A 16 -2.063 -0.921 -0.545 1.00 0.00 C ATOM 240 CD LYS A 16 -2.605 -2.213 -1.220 1.00 0.00 C ATOM 241 CE LYS A 16 -2.255 -2.216 -2.721 1.00 0.00 C ATOM 242 NZ LYS A 16 -2.939 -1.091 -3.420 1.00 0.00 N ATOM 0 HA LYS A 16 -3.796 -1.404 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.969 0.004 -0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.848 1.051 -0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.368 -0.417 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.505 -1.181 0.355 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.177 -3.091 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.686 -2.274 -1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.176 -2.129 -2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.553 -3.164 -3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.747 -1.148 -4.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.964 -1.153 -3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.584 -0.186 -3.051 1.00 0.00 H new ATOM 256 N LEU A 17 -4.019 0.891 3.243 1.00 0.00 N ATOM 257 CA LEU A 17 -3.485 1.581 4.464 1.00 0.00 C ATOM 258 C LEU A 17 -2.456 0.774 5.270 1.00 0.00 C ATOM 259 O LEU A 17 -1.481 1.337 5.733 1.00 0.00 O ATOM 260 CB LEU A 17 -4.684 1.967 5.381 1.00 0.00 C ATOM 261 CG LEU A 17 -5.445 0.718 5.935 1.00 0.00 C ATOM 262 CD1 LEU A 17 -4.981 0.410 7.379 1.00 0.00 C ATOM 263 CD2 LEU A 17 -6.954 1.023 5.972 1.00 0.00 C ATOM 0 H LEU A 17 -5.036 0.899 3.162 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.944 2.457 4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.320 2.566 6.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.379 2.592 4.820 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.238 -0.136 5.290 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.517 -0.461 7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.910 0.206 7.381 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.189 1.268 8.019 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.491 0.156 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.136 1.880 6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.304 1.249 4.965 1.00 0.00 H new ATOM 275 N VAL A 18 -2.680 -0.508 5.425 1.00 0.00 N ATOM 276 CA VAL A 18 -1.722 -1.346 6.194 1.00 0.00 C ATOM 277 C VAL A 18 -0.344 -1.304 5.523 1.00 0.00 C ATOM 278 O VAL A 18 0.644 -0.971 6.144 1.00 0.00 O ATOM 279 CB VAL A 18 -2.289 -2.793 6.256 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.634 -2.758 6.978 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.531 -3.388 4.864 1.00 0.00 C ATOM 0 H VAL A 18 -3.487 -1.006 5.050 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.600 -0.969 7.210 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.554 -3.409 6.774 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.045 -3.766 7.030 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.495 -2.370 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.323 -2.113 6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.927 -4.399 4.964 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.248 -2.770 4.324 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.591 -3.419 4.313 1.00 0.00 H new ATOM 291 N PHE A 19 -0.317 -1.631 4.259 1.00 0.00 N ATOM 292 CA PHE A 19 0.953 -1.636 3.476 1.00 0.00 C ATOM 293 C PHE A 19 1.611 -0.246 3.509 1.00 0.00 C ATOM 294 O PHE A 19 2.803 -0.117 3.709 1.00 0.00 O ATOM 295 CB PHE A 19 0.617 -2.037 2.040 1.00 0.00 C ATOM 296 CG PHE A 19 -0.121 -3.389 2.029 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.595 -4.566 2.116 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.501 -3.453 1.925 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.050 -5.783 2.099 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.149 -4.671 1.908 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.422 -5.838 1.995 1.00 0.00 C ATOM 0 H PHE A 19 -1.142 -1.901 3.724 1.00 0.00 H new ATOM 0 HA PHE A 19 1.660 -2.344 3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.004 -1.271 1.576 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.531 -2.107 1.450 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.671 -4.532 2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.075 -2.541 1.857 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.522 -6.697 2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.225 -4.710 1.827 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.926 -6.793 1.982 1.00 0.00 H new ATOM 311 N PHE A 20 0.787 0.751 3.308 1.00 0.00 N ATOM 312 CA PHE A 20 1.240 2.178 3.306 1.00 0.00 C ATOM 313 C PHE A 20 2.154 2.547 4.492 1.00 0.00 C ATOM 314 O PHE A 20 2.831 3.554 4.428 1.00 0.00 O ATOM 315 CB PHE A 20 -0.017 3.089 3.312 1.00 0.00 C ATOM 316 CG PHE A 20 -0.332 3.595 1.891 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.605 4.326 1.179 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.557 3.328 1.305 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.321 4.779 -0.093 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.841 3.780 0.033 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.901 4.506 -0.667 1.00 0.00 C ATOM 0 H PHE A 20 -0.212 0.632 3.140 1.00 0.00 H new ATOM 0 HA PHE A 20 1.842 2.325 2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.871 2.536 3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.146 3.937 3.977 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.565 4.543 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.298 2.760 1.849 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.058 5.349 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.800 3.565 -0.415 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.122 4.860 -1.663 1.00 0.00 H new ATOM 331 N ALA A 21 2.146 1.736 5.526 1.00 0.00 N ATOM 332 CA ALA A 21 2.993 1.992 6.726 1.00 0.00 C ATOM 333 C ALA A 21 3.913 0.804 7.015 1.00 0.00 C ATOM 334 O ALA A 21 5.082 0.977 7.302 1.00 0.00 O ATOM 335 CB ALA A 21 2.077 2.257 7.927 1.00 0.00 C ATOM 0 H ALA A 21 1.575 0.893 5.585 1.00 0.00 H new ATOM 0 HA ALA A 21 3.625 2.860 6.539 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.684 2.446 8.813 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.452 3.126 7.723 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.443 1.387 8.100 1.00 0.00 H new ATOM 341 N GLU A 22 3.362 -0.374 6.935 1.00 0.00 N ATOM 342 CA GLU A 22 4.145 -1.606 7.187 1.00 0.00 C ATOM 343 C GLU A 22 5.115 -1.873 6.043 1.00 0.00 C ATOM 344 O GLU A 22 6.292 -2.064 6.262 1.00 0.00 O ATOM 345 CB GLU A 22 3.173 -2.743 7.337 1.00 0.00 C ATOM 346 CG GLU A 22 2.278 -2.471 8.555 1.00 0.00 C ATOM 347 CD GLU A 22 0.826 -2.936 8.324 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.649 -3.979 7.717 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.039 -2.207 8.778 1.00 0.00 O ATOM 0 H GLU A 22 2.382 -0.534 6.701 1.00 0.00 H new ATOM 0 HA GLU A 22 4.740 -1.496 8.094 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.566 -2.842 6.437 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.709 -3.683 7.465 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.687 -2.982 9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.285 -1.404 8.779 1.00 0.00 H new ATOM 356 N ASP A 23 4.594 -1.876 4.844 1.00 0.00 N ATOM 357 CA ASP A 23 5.465 -2.128 3.666 1.00 0.00 C ATOM 358 C ASP A 23 6.490 -1.022 3.472 1.00 0.00 C ATOM 359 O ASP A 23 7.630 -1.320 3.167 1.00 0.00 O ATOM 360 CB ASP A 23 4.593 -2.256 2.413 1.00 0.00 C ATOM 361 CG ASP A 23 5.027 -3.496 1.611 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.110 -3.434 1.051 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.249 -4.437 1.605 1.00 0.00 O ATOM 0 H ASP A 23 3.609 -1.716 4.633 1.00 0.00 H new ATOM 0 HA ASP A 23 6.013 -3.054 3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.543 -2.341 2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.687 -1.361 1.798 1.00 0.00 H new ATOM 368 N VAL A 24 6.082 0.214 3.651 1.00 0.00 N ATOM 369 CA VAL A 24 7.069 1.318 3.475 1.00 0.00 C ATOM 370 C VAL A 24 8.127 1.102 4.554 1.00 0.00 C ATOM 371 O VAL A 24 9.301 1.333 4.353 1.00 0.00 O ATOM 372 CB VAL A 24 6.370 2.679 3.652 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.249 2.794 2.611 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.770 2.856 5.042 1.00 0.00 C ATOM 0 H VAL A 24 5.135 0.497 3.904 1.00 0.00 H new ATOM 0 HA VAL A 24 7.516 1.316 2.481 1.00 0.00 H new ATOM 0 HB VAL A 24 7.123 3.456 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.744 3.754 2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.674 2.723 1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.531 1.987 2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.291 3.833 5.110 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.031 2.076 5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.559 2.787 5.791 1.00 0.00 H new ATOM 384 N GLY A 25 7.631 0.653 5.680 1.00 0.00 N ATOM 385 CA GLY A 25 8.496 0.366 6.854 1.00 0.00 C ATOM 386 C GLY A 25 9.551 -0.671 6.437 1.00 0.00 C ATOM 387 O GLY A 25 10.727 -0.481 6.682 1.00 0.00 O ATOM 0 H GLY A 25 6.639 0.471 5.833 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.979 1.279 7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.898 -0.014 7.682 1.00 0.00 H new ATOM 391 N SER A 26 9.093 -1.736 5.816 1.00 0.00 N ATOM 392 CA SER A 26 10.012 -2.815 5.357 1.00 0.00 C ATOM 393 C SER A 26 10.677 -2.474 4.006 1.00 0.00 C ATOM 394 O SER A 26 10.953 -3.352 3.208 1.00 0.00 O ATOM 395 CB SER A 26 9.195 -4.123 5.257 1.00 0.00 C ATOM 396 OG SER A 26 8.184 -3.851 4.298 1.00 0.00 O ATOM 0 H SER A 26 8.108 -1.899 5.608 1.00 0.00 H new ATOM 0 HA SER A 26 10.824 -2.927 6.075 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.822 -4.957 4.944 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.763 -4.393 6.220 1.00 0.00 H new ATOM 0 HG SER A 26 8.249 -2.916 4.010 1.00 0.00 H new