USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.144 -0.363 -1.339 1.00 10.00 N ATOM 236 CA VAL A 15 -1.019 0.591 -1.080 1.00 10.00 C ATOM 237 C VAL A 15 -0.255 0.166 0.183 1.00 10.00 C ATOM 238 O VAL A 15 0.945 0.333 0.273 1.00 10.00 O ATOM 239 CB VAL A 15 -1.677 1.962 -0.880 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.608 3.005 -0.539 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.398 2.382 -2.165 1.00 10.00 C ATOM 0 HA VAL A 15 -0.301 0.612 -1.900 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.395 1.895 -0.063 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.080 3.977 -0.398 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.095 2.714 0.378 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.113 3.067 -1.354 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.864 3.356 -2.019 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.679 2.442 -2.982 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.164 1.646 -2.409 1.00 10.00 H new ATOM 251 N LEU A 16 -0.946 -0.391 1.153 1.00 10.00 N ATOM 252 CA LEU A 16 -0.264 -0.841 2.406 1.00 10.00 C ATOM 253 C LEU A 16 0.763 -1.929 2.068 1.00 10.00 C ATOM 254 O LEU A 16 1.916 -1.846 2.449 1.00 10.00 O ATOM 255 CB LEU A 16 -1.380 -1.403 3.293 1.00 10.00 C ATOM 256 CG LEU A 16 -0.825 -1.726 4.682 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.672 -0.434 5.486 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.790 -2.667 5.408 1.00 10.00 C ATOM 0 H LEU A 16 -1.953 -0.552 1.128 1.00 10.00 H new ATOM 0 HA LEU A 16 0.272 -0.034 2.905 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.191 -0.680 3.375 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.799 -2.302 2.841 1.00 10.00 H new ATOM 0 HG LEU A 16 0.148 -2.207 4.582 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.277 -0.666 6.475 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.014 0.237 4.969 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.644 0.049 5.588 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.397 -2.899 6.398 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.762 -2.185 5.508 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.899 -3.589 4.836 1.00 10.00 H new ATOM 270 N SER A 17 0.353 -2.937 1.335 1.00 10.00 N ATOM 271 CA SER A 17 1.305 -4.022 0.945 1.00 10.00 C ATOM 272 C SER A 17 2.398 -3.435 0.044 1.00 10.00 C ATOM 273 O SER A 17 3.558 -3.787 0.148 1.00 10.00 O ATOM 274 CB SER A 17 0.463 -5.044 0.180 1.00 10.00 C ATOM 275 OG SER A 17 -0.233 -5.866 1.109 1.00 10.00 O ATOM 0 H SER A 17 -0.600 -3.054 0.991 1.00 10.00 H new ATOM 0 HA SER A 17 1.797 -4.479 1.803 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.245 -4.534 -0.474 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.102 -5.655 -0.457 1.00 10.00 H new ATOM 0 HG SER A 17 -0.776 -6.522 0.623 1.00 10.00 H new ATOM 281 N ASP A 18 2.030 -2.523 -0.826 1.00 10.00 N ATOM 282 CA ASP A 18 3.036 -1.883 -1.726 1.00 10.00 C ATOM 283 C ASP A 18 4.008 -1.042 -0.891 1.00 10.00 C ATOM 284 O ASP A 18 5.198 -1.056 -1.124 1.00 10.00 O ATOM 285 CB ASP A 18 2.213 -1.005 -2.682 1.00 10.00 C ATOM 286 CG ASP A 18 3.104 0.062 -3.325 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.997 -0.305 -4.072 1.00 10.00 O ATOM 288 OD2 ASP A 18 2.874 1.232 -3.062 1.00 10.00 O ATOM 0 H ASP A 18 1.072 -2.195 -0.950 1.00 10.00 H new ATOM 0 HA ASP A 18 3.638 -2.607 -2.276 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.760 -1.624 -3.456 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.398 -0.528 -2.138 1.00 10.00 H new ATOM 293 N PHE A 19 3.512 -0.327 0.093 1.00 10.00 N ATOM 294 CA PHE A 19 4.416 0.495 0.958 1.00 10.00 C ATOM 295 C PHE A 19 5.448 -0.417 1.634 1.00 10.00 C ATOM 296 O PHE A 19 6.594 -0.048 1.809 1.00 10.00 O ATOM 297 CB PHE A 19 3.504 1.139 2.006 1.00 10.00 C ATOM 298 CG PHE A 19 3.631 2.642 1.931 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.842 3.368 1.030 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.538 3.311 2.763 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.959 4.761 0.960 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.656 4.705 2.692 1.00 10.00 C ATOM 303 CZ PHE A 19 3.866 5.429 1.791 1.00 10.00 C ATOM 0 H PHE A 19 2.522 -0.278 0.333 1.00 10.00 H new ATOM 0 HA PHE A 19 4.964 1.246 0.389 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.469 0.842 1.834 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.775 0.790 3.003 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.143 2.852 0.389 1.00 10.00 H new ATOM 0 HD2 PHE A 19 5.146 2.752 3.459 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.350 5.320 0.265 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.356 5.221 3.332 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.956 6.504 1.737 1.00 10.00 H new ATOM 313 N LYS A 20 5.044 -1.612 1.999 1.00 10.00 N ATOM 314 CA LYS A 20 5.991 -2.567 2.651 1.00 10.00 C ATOM 315 C LYS A 20 7.135 -2.916 1.690 1.00 10.00 C ATOM 316 O LYS A 20 8.288 -2.945 2.080 1.00 10.00 O ATOM 317 CB LYS A 20 5.152 -3.810 2.969 1.00 10.00 C ATOM 318 CG LYS A 20 5.800 -4.590 4.116 1.00 10.00 C ATOM 319 CD LYS A 20 6.790 -5.613 3.549 1.00 10.00 C ATOM 320 CE LYS A 20 6.827 -6.852 4.452 1.00 10.00 C ATOM 321 NZ LYS A 20 7.777 -6.510 5.550 1.00 10.00 N ATOM 0 H LYS A 20 4.096 -1.966 1.872 1.00 10.00 H new ATOM 0 HA LYS A 20 6.447 -2.148 3.548 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.139 -3.516 3.243 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.073 -4.443 2.085 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.315 -3.905 4.789 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.034 -5.097 4.703 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.496 -5.896 2.538 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.784 -5.172 3.480 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.837 -7.082 4.846 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.162 -7.731 3.901 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.852 -7.313 6.207 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 8.713 -6.304 5.147 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 7.429 -5.675 6.063 1.00 10.00 H new ATOM 335 N THR A 21 6.835 -3.167 0.434 1.00 10.00 N ATOM 336 CA THR A 21 7.927 -3.497 -0.537 1.00 10.00 C ATOM 337 C THR A 21 8.585 -2.207 -1.048 1.00 10.00 C ATOM 338 O THR A 21 9.741 -2.205 -1.422 1.00 10.00 O ATOM 339 CB THR A 21 7.261 -4.288 -1.678 1.00 10.00 C ATOM 340 OG1 THR A 21 8.268 -4.838 -2.522 1.00 10.00 O ATOM 341 CG2 THR A 21 6.341 -3.379 -2.503 1.00 10.00 C ATOM 0 H THR A 21 5.892 -3.158 0.045 1.00 10.00 H new ATOM 0 HA THR A 21 8.719 -4.088 -0.077 1.00 10.00 H new ATOM 0 HB THR A 21 6.661 -5.088 -1.245 1.00 10.00 H new ATOM 0 HG1 THR A 21 7.846 -5.343 -3.248 1.00 10.00 H new ATOM 0 HG21 THR A 21 5.881 -3.958 -3.304 1.00 10.00 H new ATOM 0 HG22 THR A 21 5.563 -2.968 -1.859 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.924 -2.565 -2.933 1.00 10.00 H new ATOM 349 N TRP A 22 7.864 -1.106 -1.049 1.00 10.00 N ATOM 350 CA TRP A 22 8.457 0.188 -1.514 1.00 10.00 C ATOM 351 C TRP A 22 9.635 0.558 -0.612 1.00 10.00 C ATOM 352 O TRP A 22 10.708 0.892 -1.076 1.00 10.00 O ATOM 353 CB TRP A 22 7.337 1.220 -1.371 1.00 10.00 C ATOM 354 CG TRP A 22 7.683 2.443 -2.160 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.340 2.660 -3.451 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.434 3.617 -1.734 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.834 3.891 -3.843 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.515 4.520 -2.820 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.047 3.981 -0.521 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.181 5.741 -2.706 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.718 5.208 -0.404 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.784 6.087 -1.494 1.00 10.00 C ATOM 0 H TRP A 22 6.891 -1.051 -0.747 1.00 10.00 H new ATOM 0 HA TRP A 22 8.826 0.134 -2.538 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.395 0.801 -1.724 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.198 1.479 -0.321 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.773 1.983 -4.073 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.710 4.286 -4.775 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.001 3.312 0.325 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.230 6.414 -3.549 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.186 5.477 0.531 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.300 7.031 -1.397 1.00 10.00 H new ATOM 373 N LEU A 23 9.432 0.488 0.681 1.00 10.00 N ATOM 374 CA LEU A 23 10.531 0.818 1.642 1.00 10.00 C ATOM 375 C LEU A 23 11.670 -0.202 1.504 1.00 10.00 C ATOM 376 O LEU A 23 12.833 0.135 1.633 1.00 10.00 O ATOM 377 CB LEU A 23 9.893 0.732 3.034 1.00 10.00 C ATOM 378 CG LEU A 23 9.581 2.141 3.545 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.275 2.639 2.919 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.432 2.111 5.068 1.00 10.00 C ATOM 0 H LEU A 23 8.549 0.216 1.114 1.00 10.00 H new ATOM 0 HA LEU A 23 10.959 1.804 1.458 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.979 0.140 2.990 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.568 0.226 3.724 1.00 10.00 H new ATOM 0 HG LEU A 23 10.395 2.812 3.270 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.056 3.642 3.285 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.377 2.663 1.834 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.461 1.967 3.192 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.210 3.114 5.432 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.619 1.438 5.341 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.361 1.759 5.518 1.00 10.00 H new ATOM 392 N LYS A 24 11.342 -1.444 1.227 1.00 10.00 N ATOM 393 CA LYS A 24 12.401 -2.486 1.060 1.00 10.00 C ATOM 394 C LYS A 24 13.229 -2.191 -0.200 1.00 10.00 C ATOM 395 O LYS A 24 14.413 -2.467 -0.251 1.00 10.00 O ATOM 396 CB LYS A 24 11.643 -3.809 0.908 1.00 10.00 C ATOM 397 CG LYS A 24 12.608 -4.982 1.103 1.00 10.00 C ATOM 398 CD LYS A 24 12.174 -6.156 0.221 1.00 10.00 C ATOM 399 CE LYS A 24 13.345 -7.129 0.048 1.00 10.00 C ATOM 400 NZ LYS A 24 14.005 -6.729 -1.231 1.00 10.00 N ATOM 0 H LYS A 24 10.385 -1.778 1.110 1.00 10.00 H new ATOM 0 HA LYS A 24 13.093 -2.513 1.902 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.837 -3.863 1.639 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.183 -3.864 -0.079 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.623 -4.678 0.847 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.621 -5.286 2.150 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.325 -6.669 0.673 1.00 10.00 H new ATOM 0 HD3 LYS A 24 11.845 -5.791 -0.752 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.039 -7.062 0.886 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.996 -8.161 0.004 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.817 -7.353 -1.413 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.324 -6.809 -2.013 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.335 -5.745 -1.159 1.00 10.00 H new ATOM 414 N ALA A 25 12.612 -1.625 -1.211 1.00 10.00 N ATOM 415 CA ALA A 25 13.355 -1.301 -2.467 1.00 10.00 C ATOM 416 C ALA A 25 14.308 -0.121 -2.230 1.00 10.00 C ATOM 417 O ALA A 25 15.462 -0.162 -2.614 1.00 10.00 O ATOM 418 CB ALA A 25 12.275 -0.925 -3.485 1.00 10.00 C ATOM 0 H ALA A 25 11.623 -1.374 -1.218 1.00 10.00 H new ATOM 0 HA ALA A 25 13.964 -2.136 -2.812 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.744 -0.673 -4.436 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.598 -1.768 -3.626 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.713 -0.066 -3.119 1.00 10.00 H new ATOM 424 N LYS A 26 13.834 0.927 -1.596 1.00 10.00 N ATOM 425 CA LYS A 26 14.715 2.110 -1.329 1.00 10.00 C ATOM 426 C LYS A 26 15.785 1.760 -0.280 1.00 10.00 C ATOM 427 O LYS A 26 16.888 2.273 -0.317 1.00 10.00 O ATOM 428 CB LYS A 26 13.778 3.218 -0.821 1.00 10.00 C ATOM 429 CG LYS A 26 13.168 2.831 0.531 1.00 10.00 C ATOM 430 CD LYS A 26 12.454 4.040 1.139 1.00 10.00 C ATOM 431 CE LYS A 26 13.356 4.692 2.193 1.00 10.00 C ATOM 432 NZ LYS A 26 12.447 5.541 3.015 1.00 10.00 N ATOM 0 H LYS A 26 12.877 1.014 -1.253 1.00 10.00 H new ATOM 0 HA LYS A 26 15.253 2.427 -2.223 1.00 10.00 H new ATOM 0 HB2 LYS A 26 14.331 4.152 -0.723 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.984 3.392 -1.548 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.465 2.008 0.402 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.949 2.480 1.206 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.209 4.761 0.359 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.513 3.729 1.593 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.853 3.940 2.806 1.00 10.00 H new ATOM 0 HE3 LYS A 26 14.138 5.290 1.726 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.996 6.019 3.758 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 11.993 6.253 2.408 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.717 4.944 3.454 1.00 10.00 H new