USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 93 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc=-0.00368 (180deg=-0.147) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -1.425 -0.367 7.904 1.00 0.00 N ATOM 225 CA GLN A 15 -1.119 -1.581 7.185 1.00 0.00 C ATOM 226 C GLN A 15 -1.138 -1.398 5.681 1.00 0.00 C ATOM 227 O GLN A 15 -0.225 -1.886 5.030 1.00 0.00 O ATOM 228 CB GLN A 15 -2.022 -2.734 7.636 1.00 0.00 C ATOM 229 CG GLN A 15 -1.472 -4.081 7.143 1.00 0.00 C ATOM 230 CD GLN A 15 -2.499 -5.195 7.285 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.378 -6.061 8.142 1.00 0.00 O ATOM 232 NE2 GLN A 15 -3.519 -5.184 6.432 1.00 0.00 N ATOM 0 HA GLN A 15 -0.092 -1.845 7.438 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.094 -2.741 8.724 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.031 -2.585 7.250 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.174 -3.992 6.098 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.577 -4.337 7.709 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.589 -4.447 5.730 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.231 -5.912 6.480 1.00 0.00 H new ATOM 241 N LYS A 16 -2.119 -0.711 5.098 1.00 0.00 N ATOM 242 CA LYS A 16 -2.090 -0.392 3.685 1.00 0.00 C ATOM 243 C LYS A 16 -0.778 0.305 3.347 1.00 0.00 C ATOM 244 O LYS A 16 -0.242 0.085 2.266 1.00 0.00 O ATOM 245 CB LYS A 16 -3.340 0.422 3.282 1.00 0.00 C ATOM 246 CG LYS A 16 -3.112 1.525 2.235 1.00 0.00 C ATOM 247 CD LYS A 16 -2.610 2.831 2.885 1.00 0.00 C ATOM 248 CE LYS A 16 -3.722 3.887 2.967 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.116 4.388 1.638 1.00 0.00 N ATOM 0 H LYS A 16 -2.943 -0.367 5.590 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.128 -1.308 3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.091 -0.268 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.757 0.880 4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.386 1.183 1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.042 1.718 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.235 2.619 3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.774 3.227 2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.592 3.458 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.383 4.721 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.612 5.296 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.267 4.523 1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.747 3.699 1.180 1.00 0.00 H new ATOM 263 N LEU A 17 -0.246 1.128 4.253 1.00 0.00 N ATOM 264 CA LEU A 17 0.853 2.001 3.883 1.00 0.00 C ATOM 265 C LEU A 17 2.123 1.156 3.839 1.00 0.00 C ATOM 266 O LEU A 17 2.858 1.155 2.850 1.00 0.00 O ATOM 267 CB LEU A 17 0.848 3.311 4.705 1.00 0.00 C ATOM 268 CG LEU A 17 1.443 3.288 6.120 1.00 0.00 C ATOM 269 CD1 LEU A 17 2.972 3.419 6.117 1.00 0.00 C ATOM 270 CD2 LEU A 17 0.873 4.473 6.911 1.00 0.00 C ATOM 0 H LEU A 17 -0.553 1.204 5.223 1.00 0.00 H new ATOM 0 HA LEU A 17 0.758 2.410 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.386 4.065 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.185 3.649 4.785 1.00 0.00 H new ATOM 0 HG LEU A 17 1.182 2.329 6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.341 3.397 7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.407 2.591 5.557 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.255 4.362 5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.287 4.470 7.919 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.139 5.405 6.412 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.212 4.387 6.964 1.00 0.00 H new ATOM 282 N VAL A 18 2.303 0.340 4.879 1.00 0.00 N ATOM 283 CA VAL A 18 3.375 -0.636 4.950 1.00 0.00 C ATOM 284 C VAL A 18 3.268 -1.648 3.804 1.00 0.00 C ATOM 285 O VAL A 18 4.249 -1.935 3.123 1.00 0.00 O ATOM 286 CB VAL A 18 3.380 -1.299 6.336 1.00 0.00 C ATOM 287 CG1 VAL A 18 4.306 -2.521 6.403 1.00 0.00 C ATOM 288 CG2 VAL A 18 3.819 -0.290 7.405 1.00 0.00 C ATOM 0 H VAL A 18 1.699 0.344 5.701 1.00 0.00 H new ATOM 0 HA VAL A 18 4.335 -0.136 4.824 1.00 0.00 H new ATOM 0 HB VAL A 18 2.360 -1.636 6.522 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.271 -2.950 7.404 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.979 -3.266 5.678 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.327 -2.216 6.175 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.818 -0.772 8.383 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.823 0.067 7.177 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.128 0.553 7.416 1.00 0.00 H new ATOM 298 N PHE A 19 2.071 -2.197 3.596 1.00 0.00 N ATOM 299 CA PHE A 19 1.780 -3.190 2.576 1.00 0.00 C ATOM 300 C PHE A 19 2.121 -2.638 1.200 1.00 0.00 C ATOM 301 O PHE A 19 2.831 -3.290 0.444 1.00 0.00 O ATOM 302 CB PHE A 19 0.307 -3.606 2.645 1.00 0.00 C ATOM 303 CG PHE A 19 -0.176 -4.400 1.449 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.302 -5.704 1.227 1.00 0.00 C ATOM 305 CD2 PHE A 19 -1.018 -3.792 0.496 1.00 0.00 C ATOM 306 CE1 PHE A 19 -0.089 -6.410 0.076 1.00 0.00 C ATOM 307 CE2 PHE A 19 -1.413 -4.500 -0.650 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.957 -5.814 -0.855 1.00 0.00 C ATOM 0 H PHE A 19 1.254 -1.951 4.155 1.00 0.00 H new ATOM 0 HA PHE A 19 2.392 -4.074 2.756 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.151 -4.199 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.307 -2.710 2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.970 -6.163 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.360 -2.779 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.278 -7.412 -0.093 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.067 -4.036 -1.374 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.274 -6.365 -1.728 1.00 0.00 H new ATOM 318 N PHE A 20 1.629 -1.443 0.865 1.00 0.00 N ATOM 319 CA PHE A 20 1.919 -0.841 -0.424 1.00 0.00 C ATOM 320 C PHE A 20 3.421 -0.633 -0.557 1.00 0.00 C ATOM 321 O PHE A 20 4.009 -1.018 -1.564 1.00 0.00 O ATOM 322 CB PHE A 20 1.158 0.475 -0.625 1.00 0.00 C ATOM 323 CG PHE A 20 0.718 0.705 -2.057 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.338 -0.060 -2.588 1.00 0.00 C ATOM 325 CD2 PHE A 20 1.324 1.701 -2.846 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.797 0.178 -3.895 1.00 0.00 C ATOM 327 CE2 PHE A 20 0.857 1.946 -4.149 1.00 0.00 C ATOM 328 CZ PHE A 20 -0.205 1.188 -4.673 1.00 0.00 C ATOM 0 H PHE A 20 1.031 -0.881 1.470 1.00 0.00 H new ATOM 0 HA PHE A 20 1.579 -1.519 -1.207 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.281 0.481 0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.792 1.304 -0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.797 -0.832 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.148 2.277 -2.450 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.604 -0.414 -4.301 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.315 2.718 -4.749 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.566 1.382 -5.672 1.00 0.00 H new ATOM 338 N ALA A 21 4.050 -0.055 0.473 1.00 0.00 N ATOM 339 CA ALA A 21 5.488 0.151 0.474 1.00 0.00 C ATOM 340 C ALA A 21 6.234 -1.155 0.192 1.00 0.00 C ATOM 341 O ALA A 21 7.137 -1.177 -0.638 1.00 0.00 O ATOM 342 CB ALA A 21 5.936 0.798 1.787 1.00 0.00 C ATOM 0 H ALA A 21 3.577 0.276 1.314 1.00 0.00 H new ATOM 0 HA ALA A 21 5.740 0.838 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.016 0.945 1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.440 1.762 1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.671 0.149 2.622 1.00 0.00 H new ATOM 348 N GLU A 22 5.847 -2.253 0.843 1.00 0.00 N ATOM 349 CA GLU A 22 6.421 -3.564 0.612 1.00 0.00 C ATOM 350 C GLU A 22 6.130 -4.087 -0.787 1.00 0.00 C ATOM 351 O GLU A 22 7.014 -4.623 -1.448 1.00 0.00 O ATOM 352 CB GLU A 22 5.885 -4.525 1.680 1.00 0.00 C ATOM 353 CG GLU A 22 6.723 -4.456 2.962 1.00 0.00 C ATOM 354 CD GLU A 22 7.974 -5.317 2.841 1.00 0.00 C ATOM 355 OE1 GLU A 22 9.023 -4.795 2.481 1.00 0.00 O ATOM 356 OE2 GLU A 22 7.764 -6.660 2.904 1.00 0.00 O ATOM 0 H GLU A 22 5.115 -2.248 1.554 1.00 0.00 H new ATOM 0 HA GLU A 22 7.506 -3.487 0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.848 -4.278 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.892 -5.544 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.006 -3.422 3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.126 -4.792 3.810 1.00 0.00 H new ATOM 364 N ASP A 23 4.891 -3.947 -1.236 1.00 0.00 N ATOM 365 CA ASP A 23 4.480 -4.383 -2.557 1.00 0.00 C ATOM 366 C ASP A 23 5.292 -3.652 -3.614 1.00 0.00 C ATOM 367 O ASP A 23 5.621 -4.239 -4.632 1.00 0.00 O ATOM 368 CB ASP A 23 2.976 -4.169 -2.792 1.00 0.00 C ATOM 369 CG ASP A 23 2.120 -5.374 -2.414 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.593 -6.257 -1.705 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.000 -5.539 -3.173 1.00 0.00 O ATOM 0 H ASP A 23 4.141 -3.525 -0.689 1.00 0.00 H new ATOM 0 HA ASP A 23 4.667 -5.454 -2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.646 -3.305 -2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.811 -3.933 -3.843 1.00 0.00 H new ATOM 377 N VAL A 24 5.603 -2.375 -3.401 1.00 0.00 N ATOM 378 CA VAL A 24 6.392 -1.629 -4.360 1.00 0.00 C ATOM 379 C VAL A 24 7.874 -1.967 -4.218 1.00 0.00 C ATOM 380 O VAL A 24 8.541 -2.349 -5.179 1.00 0.00 O ATOM 381 CB VAL A 24 6.065 -0.128 -4.270 1.00 0.00 C ATOM 382 CG1 VAL A 24 6.967 0.695 -5.200 1.00 0.00 C ATOM 383 CG2 VAL A 24 4.607 0.112 -4.690 1.00 0.00 C ATOM 0 H VAL A 24 5.320 -1.845 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 24 6.126 -1.927 -5.374 1.00 0.00 H new ATOM 0 HB VAL A 24 6.229 0.183 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.712 1.751 -5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.010 0.550 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.821 0.369 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.380 1.176 -4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.463 -0.227 -5.716 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.942 -0.442 -4.028 1.00 0.00 H new ATOM 393 N GLY A 25 8.385 -1.827 -3.002 1.00 0.00 N ATOM 394 CA GLY A 25 9.801 -1.938 -2.701 1.00 0.00 C ATOM 395 C GLY A 25 10.301 -3.358 -2.928 1.00 0.00 C ATOM 396 O GLY A 25 11.401 -3.561 -3.438 1.00 0.00 O ATOM 0 H GLY A 25 7.812 -1.629 -2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.364 -1.247 -3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.980 -1.648 -1.666 1.00 0.00 H new ATOM 400 N SER A 26 9.486 -4.341 -2.536 1.00 0.00 N ATOM 401 CA SER A 26 9.826 -5.751 -2.506 1.00 0.00 C ATOM 402 C SER A 26 9.038 -6.535 -3.555 1.00 0.00 C ATOM 403 O SER A 26 8.766 -7.721 -3.379 1.00 0.00 O ATOM 404 CB SER A 26 9.638 -6.289 -1.075 1.00 0.00 C ATOM 405 OG SER A 26 10.789 -6.999 -0.657 1.00 0.00 O ATOM 0 H SER A 26 8.533 -4.160 -2.219 1.00 0.00 H new ATOM 0 HA SER A 26 10.875 -5.883 -2.773 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.446 -5.462 -0.392 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.767 -6.943 -1.038 1.00 0.00 H new ATOM 0 HG SER A 26 10.654 -7.333 0.255 1.00 0.00 H new