USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 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 ASN : amide:sc=-0.00635 X(o=-0.0063,f=-0.0056) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 148:sc= -0.201 (180deg=-1.91!) USER MOD Single : A 26 LYS NZ :NH3+ -122:sc= 0.416 (180deg=-0.517) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.146 (180deg=-0.359) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -3.729 -0.331 -5.325 1.00 0.00 N ATOM 225 CA LEU A 15 -3.285 0.942 -4.660 1.00 0.00 C ATOM 226 C LEU A 15 -3.404 2.126 -5.641 1.00 0.00 C ATOM 227 O LEU A 15 -2.818 2.114 -6.714 1.00 0.00 O ATOM 228 CB LEU A 15 -1.817 0.767 -4.207 1.00 0.00 C ATOM 229 CG LEU A 15 -1.681 0.998 -2.696 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.334 0.444 -2.220 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.737 2.494 -2.386 1.00 0.00 C ATOM 0 HA LEU A 15 -3.918 1.153 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.471 -0.236 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.180 1.468 -4.745 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.499 0.492 -2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.233 0.606 -1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.284 -0.624 -2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.475 0.956 -2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.640 2.647 -1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.922 3.003 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.690 2.900 -2.725 1.00 0.00 H new ATOM 243 N ASN A 16 -4.160 3.143 -5.268 1.00 0.00 N ATOM 244 CA ASN A 16 -4.348 4.359 -6.155 1.00 0.00 C ATOM 245 C ASN A 16 -4.053 5.645 -5.366 1.00 0.00 C ATOM 246 O ASN A 16 -3.639 5.592 -4.225 1.00 0.00 O ATOM 247 CB ASN A 16 -5.796 4.424 -6.700 1.00 0.00 C ATOM 248 CG ASN A 16 -6.813 3.983 -5.637 1.00 0.00 C ATOM 249 OD1 ASN A 16 -7.231 4.774 -4.818 1.00 0.00 O ATOM 250 ND2 ASN A 16 -7.223 2.747 -5.613 1.00 0.00 N ATOM 0 H ASN A 16 -4.660 3.186 -4.380 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.654 4.273 -6.991 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.021 5.441 -7.021 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.885 3.785 -7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.894 2.446 -4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.873 2.080 -6.301 1.00 0.00 H new ATOM 257 N SER A 17 -4.281 6.801 -5.980 1.00 0.00 N ATOM 258 CA SER A 17 -4.035 8.130 -5.291 1.00 0.00 C ATOM 259 C SER A 17 -4.753 8.163 -3.923 1.00 0.00 C ATOM 260 O SER A 17 -5.788 7.538 -3.752 1.00 0.00 O ATOM 261 CB SER A 17 -4.556 9.278 -6.163 1.00 0.00 C ATOM 262 OG SER A 17 -3.756 9.382 -7.334 1.00 0.00 O ATOM 0 H SER A 17 -4.629 6.880 -6.935 1.00 0.00 H new ATOM 0 HA SER A 17 -2.962 8.247 -5.138 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.596 9.100 -6.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.528 10.214 -5.606 1.00 0.00 H new ATOM 0 HG SER A 17 -4.089 10.114 -7.894 1.00 0.00 H new ATOM 268 N MET A 18 -4.163 8.849 -2.945 1.00 0.00 N ATOM 269 CA MET A 18 -4.710 8.926 -1.525 1.00 0.00 C ATOM 270 C MET A 18 -4.186 7.718 -0.739 1.00 0.00 C ATOM 271 O MET A 18 -3.588 7.861 0.310 1.00 0.00 O ATOM 272 CB MET A 18 -6.253 8.992 -1.472 1.00 0.00 C ATOM 273 CG MET A 18 -6.708 9.551 -0.116 1.00 0.00 C ATOM 274 SD MET A 18 -7.845 8.380 0.675 1.00 0.00 S ATOM 275 CE MET A 18 -6.598 7.357 1.500 1.00 0.00 C ATOM 0 H MET A 18 -3.299 9.374 -3.078 1.00 0.00 H new ATOM 0 HA MET A 18 -4.362 9.856 -1.075 1.00 0.00 H new ATOM 0 HB2 MET A 18 -6.626 9.623 -2.279 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.673 7.998 -1.624 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.844 9.724 0.526 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.200 10.514 -0.255 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.004 6.971 2.435 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.324 6.524 0.852 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.714 7.959 1.710 1.00 0.00 H new ATOM 285 N GLU A 19 -4.351 6.546 -1.283 1.00 0.00 N ATOM 286 CA GLU A 19 -3.800 5.304 -0.646 1.00 0.00 C ATOM 287 C GLU A 19 -2.283 5.276 -0.939 1.00 0.00 C ATOM 288 O GLU A 19 -1.493 4.898 -0.099 1.00 0.00 O ATOM 289 CB GLU A 19 -4.428 4.035 -1.260 1.00 0.00 C ATOM 290 CG GLU A 19 -5.962 4.114 -1.283 1.00 0.00 C ATOM 291 CD GLU A 19 -6.537 2.740 -1.663 1.00 0.00 C ATOM 292 OE1 GLU A 19 -6.314 2.306 -2.787 1.00 0.00 O ATOM 293 OE2 GLU A 19 -7.188 2.142 -0.822 1.00 0.00 O ATOM 0 H GLU A 19 -4.852 6.387 -2.157 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.019 5.317 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.055 3.899 -2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.117 3.161 -0.687 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.336 4.420 -0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.288 4.868 -2.000 1.00 0.00 H new ATOM 300 N ARG A 20 -1.900 5.670 -2.155 1.00 0.00 N ATOM 301 CA ARG A 20 -0.462 5.677 -2.600 1.00 0.00 C ATOM 302 C ARG A 20 0.385 6.711 -1.851 1.00 0.00 C ATOM 303 O ARG A 20 1.552 6.488 -1.614 1.00 0.00 O ATOM 304 CB ARG A 20 -0.405 5.945 -4.121 1.00 0.00 C ATOM 305 CG ARG A 20 -0.791 4.677 -4.911 1.00 0.00 C ATOM 306 CD ARG A 20 0.363 3.666 -4.899 1.00 0.00 C ATOM 307 NE ARG A 20 0.256 2.743 -6.069 1.00 0.00 N ATOM 308 CZ ARG A 20 1.278 1.999 -6.408 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.653 1.009 -5.631 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.924 2.249 -7.520 1.00 0.00 N ATOM 0 H ARG A 20 -2.552 5.994 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.038 4.700 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.082 6.760 -4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.599 6.264 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.682 4.226 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.039 4.943 -5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.317 4.192 -4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.344 3.093 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.612 2.693 -6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.148 0.821 -4.765 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.449 0.428 -5.894 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.630 3.021 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.721 1.671 -7.788 1.00 0.00 H new ATOM 324 N VAL A 21 -0.190 7.807 -1.465 1.00 0.00 N ATOM 325 CA VAL A 21 0.579 8.861 -0.689 1.00 0.00 C ATOM 326 C VAL A 21 0.929 8.308 0.711 1.00 0.00 C ATOM 327 O VAL A 21 2.034 8.490 1.198 1.00 0.00 O ATOM 328 CB VAL A 21 -0.242 10.174 -0.617 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.667 9.884 -0.159 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.415 11.176 0.344 1.00 0.00 C ATOM 0 H VAL A 21 -1.167 8.038 -1.646 1.00 0.00 H new ATOM 0 HA VAL A 21 1.513 9.098 -1.198 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.268 10.611 -1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.231 10.816 -0.113 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.145 9.205 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.645 9.424 0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.178 12.090 0.379 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.470 10.741 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.421 11.410 -0.005 1.00 0.00 H new ATOM 340 N GLU A 22 0.016 7.580 1.304 1.00 0.00 N ATOM 341 CA GLU A 22 0.267 6.916 2.634 1.00 0.00 C ATOM 342 C GLU A 22 1.199 5.713 2.380 1.00 0.00 C ATOM 343 O GLU A 22 2.129 5.467 3.131 1.00 0.00 O ATOM 344 CB GLU A 22 -1.061 6.427 3.237 1.00 0.00 C ATOM 345 CG GLU A 22 -1.625 7.486 4.195 1.00 0.00 C ATOM 346 CD GLU A 22 -2.433 8.531 3.413 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.623 8.327 3.246 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.849 9.520 3.003 1.00 0.00 O ATOM 0 H GLU A 22 -0.913 7.411 0.919 1.00 0.00 H new ATOM 0 HA GLU A 22 0.722 7.618 3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.779 6.225 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.904 5.489 3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.260 7.010 4.942 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.810 7.972 4.732 1.00 0.00 H new ATOM 355 N TRP A 23 0.955 5.002 1.281 1.00 0.00 N ATOM 356 CA TRP A 23 1.796 3.830 0.851 1.00 0.00 C ATOM 357 C TRP A 23 3.264 4.289 0.767 1.00 0.00 C ATOM 358 O TRP A 23 4.144 3.717 1.381 1.00 0.00 O ATOM 359 CB TRP A 23 1.250 3.363 -0.551 1.00 0.00 C ATOM 360 CG TRP A 23 2.322 3.233 -1.630 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.413 3.931 -2.780 1.00 0.00 C ATOM 362 CD2 TRP A 23 3.454 2.362 -1.622 1.00 0.00 C ATOM 363 NE1 TRP A 23 3.524 3.492 -3.483 1.00 0.00 N ATOM 364 CE2 TRP A 23 4.197 2.515 -2.796 1.00 0.00 C ATOM 365 CE3 TRP A 23 3.859 1.466 -0.693 1.00 0.00 C ATOM 366 CZ2 TRP A 23 5.342 1.754 -3.034 1.00 0.00 C ATOM 367 CZ3 TRP A 23 5.006 0.684 -0.888 1.00 0.00 C ATOM 368 CH2 TRP A 23 5.750 0.824 -2.070 1.00 0.00 C ATOM 0 H TRP A 23 0.179 5.201 0.650 1.00 0.00 H new ATOM 0 HA TRP A 23 1.745 2.998 1.553 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.752 2.401 -0.432 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.495 4.073 -0.889 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.732 4.705 -3.101 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.805 3.850 -4.396 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.288 1.351 0.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.905 1.880 -3.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.316 -0.023 -0.132 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.630 0.220 -2.235 1.00 0.00 H new ATOM 379 N LEU A 24 3.491 5.308 -0.032 1.00 0.00 N ATOM 380 CA LEU A 24 4.850 5.867 -0.264 1.00 0.00 C ATOM 381 C LEU A 24 5.496 6.290 1.077 1.00 0.00 C ATOM 382 O LEU A 24 6.666 6.026 1.296 1.00 0.00 O ATOM 383 CB LEU A 24 4.727 7.047 -1.287 1.00 0.00 C ATOM 384 CG LEU A 24 5.526 8.305 -0.884 1.00 0.00 C ATOM 385 CD1 LEU A 24 7.027 8.081 -1.111 1.00 0.00 C ATOM 386 CD2 LEU A 24 5.060 9.486 -1.741 1.00 0.00 C ATOM 0 H LEU A 24 2.755 5.788 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 24 5.514 5.115 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.071 6.707 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.676 7.314 -1.395 1.00 0.00 H new ATOM 0 HG LEU A 24 5.355 8.512 0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.576 8.977 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.364 7.238 -0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.208 7.868 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.619 10.380 -1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.233 9.262 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.996 9.658 -1.576 1.00 0.00 H new ATOM 398 N ARG A 25 4.738 6.909 1.978 1.00 0.00 N ATOM 399 CA ARG A 25 5.305 7.310 3.318 1.00 0.00 C ATOM 400 C ARG A 25 5.847 6.055 4.036 1.00 0.00 C ATOM 401 O ARG A 25 6.893 6.102 4.662 1.00 0.00 O ATOM 402 CB ARG A 25 4.219 7.979 4.172 1.00 0.00 C ATOM 403 CG ARG A 25 4.107 9.458 3.781 1.00 0.00 C ATOM 404 CD ARG A 25 3.020 10.138 4.621 1.00 0.00 C ATOM 405 NE ARG A 25 1.703 10.052 3.915 1.00 0.00 N ATOM 406 CZ ARG A 25 0.665 10.691 4.385 1.00 0.00 C ATOM 407 NH1 ARG A 25 0.020 10.216 5.423 1.00 0.00 N ATOM 408 NH2 ARG A 25 0.274 11.805 3.815 1.00 0.00 N ATOM 0 H ARG A 25 3.757 7.150 1.838 1.00 0.00 H new ATOM 0 HA ARG A 25 6.117 8.022 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.263 7.478 4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.465 7.888 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.064 9.957 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.868 9.546 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.951 9.660 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.282 11.182 4.795 1.00 0.00 H new ATOM 0 HE ARG A 25 1.616 9.494 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.329 9.349 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.791 10.714 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.780 12.170 3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.536 12.307 4.179 1.00 0.00 H new ATOM 422 N LYS A 26 5.159 4.926 3.901 1.00 0.00 N ATOM 423 CA LYS A 26 5.633 3.644 4.517 1.00 0.00 C ATOM 424 C LYS A 26 6.810 3.076 3.689 1.00 0.00 C ATOM 425 O LYS A 26 7.755 2.551 4.253 1.00 0.00 O ATOM 426 CB LYS A 26 4.480 2.624 4.548 1.00 0.00 C ATOM 427 CG LYS A 26 4.298 2.083 5.974 1.00 0.00 C ATOM 428 CD LYS A 26 5.334 0.982 6.257 1.00 0.00 C ATOM 429 CE LYS A 26 6.091 1.287 7.561 1.00 0.00 C ATOM 430 NZ LYS A 26 7.340 2.055 7.265 1.00 0.00 N ATOM 0 H LYS A 26 4.283 4.849 3.384 1.00 0.00 H new ATOM 0 HA LYS A 26 5.968 3.836 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.558 3.095 4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.691 1.803 3.863 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.410 2.892 6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.290 1.685 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.836 0.015 6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.037 0.913 5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.454 1.860 8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.340 0.357 8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.163 1.532 7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.434 2.182 6.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.292 2.986 7.726 1.00 0.00 H new ATOM 444 N LYS A 27 6.762 3.191 2.356 1.00 0.00 N ATOM 445 CA LYS A 27 7.880 2.667 1.480 1.00 0.00 C ATOM 446 C LYS A 27 9.215 3.402 1.744 1.00 0.00 C ATOM 447 O LYS A 27 10.273 2.887 1.422 1.00 0.00 O ATOM 448 CB LYS A 27 7.463 2.723 -0.019 1.00 0.00 C ATOM 449 CG LYS A 27 7.884 4.032 -0.726 1.00 0.00 C ATOM 450 CD LYS A 27 8.183 3.753 -2.203 1.00 0.00 C ATOM 451 CE LYS A 27 7.865 5.000 -3.042 1.00 0.00 C ATOM 452 NZ LYS A 27 6.460 4.932 -3.544 1.00 0.00 N ATOM 0 H LYS A 27 5.993 3.626 1.847 1.00 0.00 H new ATOM 0 HA LYS A 27 8.054 1.623 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.907 1.877 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.381 2.611 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.090 4.774 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.765 4.451 -0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.231 3.478 -2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.589 2.908 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.002 5.898 -2.440 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.557 5.070 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.151 5.880 -3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.412 4.284 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.837 4.585 -2.787 1.00 0.00 H new