USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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+ 161:sc=-0.000195 (180deg=-0.521) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00994 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0974) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.242 -0.800 -2.062 1.00 10.00 N ATOM 236 CA VAL A 15 -0.981 -0.001 -1.930 1.00 10.00 C ATOM 237 C VAL A 15 -0.222 -0.428 -0.663 1.00 10.00 C ATOM 238 O VAL A 15 0.990 -0.341 -0.603 1.00 10.00 O ATOM 239 CB VAL A 15 -1.435 1.462 -1.822 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.213 2.371 -1.650 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.186 1.865 -3.096 1.00 10.00 C ATOM 0 HA VAL A 15 -0.308 -0.149 -2.774 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.094 1.568 -0.960 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.539 3.408 -1.574 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.324 2.092 -0.743 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.447 2.260 -2.511 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.507 2.904 -3.016 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.527 1.754 -3.957 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.059 1.224 -3.222 1.00 10.00 H new ATOM 251 N LEU A 16 -0.930 -0.892 0.344 1.00 10.00 N ATOM 252 CA LEU A 16 -0.259 -1.334 1.607 1.00 10.00 C ATOM 253 C LEU A 16 0.725 -2.474 1.314 1.00 10.00 C ATOM 254 O LEU A 16 1.798 -2.537 1.887 1.00 10.00 O ATOM 255 CB LEU A 16 -1.393 -1.817 2.517 1.00 10.00 C ATOM 256 CG LEU A 16 -0.861 -2.043 3.937 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.792 -1.372 4.949 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.795 -3.545 4.225 1.00 10.00 C ATOM 0 H LEU A 16 -1.946 -0.983 0.343 1.00 10.00 H new ATOM 0 HA LEU A 16 0.316 -0.532 2.070 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.197 -1.081 2.533 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.816 -2.742 2.126 1.00 10.00 H new ATOM 0 HG LEU A 16 0.136 -1.611 4.021 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.411 -1.535 5.957 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.839 -0.302 4.747 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.791 -1.801 4.865 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.417 -3.706 5.235 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.792 -3.976 4.138 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.129 -4.024 3.507 1.00 10.00 H new ATOM 270 N SER A 17 0.377 -3.367 0.414 1.00 10.00 N ATOM 271 CA SER A 17 1.305 -4.490 0.076 1.00 10.00 C ATOM 272 C SER A 17 2.596 -3.920 -0.519 1.00 10.00 C ATOM 273 O SER A 17 3.688 -4.291 -0.124 1.00 10.00 O ATOM 274 CB SER A 17 0.565 -5.345 -0.955 1.00 10.00 C ATOM 275 OG SER A 17 0.282 -6.619 -0.387 1.00 10.00 O ATOM 0 H SER A 17 -0.506 -3.365 -0.097 1.00 10.00 H new ATOM 0 HA SER A 17 1.578 -5.080 0.951 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.360 -4.854 -1.256 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.172 -5.460 -1.853 1.00 10.00 H new ATOM 0 HG SER A 17 -0.194 -7.171 -1.042 1.00 10.00 H new ATOM 281 N ASP A 18 2.476 -3.000 -1.447 1.00 10.00 N ATOM 282 CA ASP A 18 3.694 -2.381 -2.049 1.00 10.00 C ATOM 283 C ASP A 18 4.373 -1.480 -1.014 1.00 10.00 C ATOM 284 O ASP A 18 5.578 -1.364 -0.991 1.00 10.00 O ATOM 285 CB ASP A 18 3.202 -1.556 -3.242 1.00 10.00 C ATOM 286 CG ASP A 18 4.383 -0.805 -3.870 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.314 -1.461 -4.309 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.338 0.413 -3.897 1.00 10.00 O ATOM 0 H ASP A 18 1.588 -2.653 -1.811 1.00 10.00 H new ATOM 0 HA ASP A 18 4.422 -3.129 -2.364 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.738 -2.208 -3.982 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.439 -0.848 -2.918 1.00 10.00 H new ATOM 293 N PHE A 19 3.605 -0.855 -0.148 1.00 10.00 N ATOM 294 CA PHE A 19 4.206 0.029 0.903 1.00 10.00 C ATOM 295 C PHE A 19 5.333 -0.716 1.625 1.00 10.00 C ATOM 296 O PHE A 19 6.370 -0.158 1.913 1.00 10.00 O ATOM 297 CB PHE A 19 3.064 0.332 1.878 1.00 10.00 C ATOM 298 CG PHE A 19 3.181 1.756 2.366 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.996 2.053 3.466 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.478 2.779 1.721 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.106 3.371 3.920 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.589 4.100 2.174 1.00 10.00 C ATOM 303 CZ PHE A 19 3.403 4.394 3.274 1.00 10.00 C ATOM 0 H PHE A 19 2.587 -0.920 -0.125 1.00 10.00 H new ATOM 0 HA PHE A 19 4.632 0.940 0.481 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.103 0.183 1.386 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.100 -0.357 2.722 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.540 1.264 3.964 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.849 2.550 0.873 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.733 3.599 4.769 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.047 4.890 1.675 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.489 5.412 3.625 1.00 10.00 H new ATOM 313 N LYS A 20 5.132 -1.978 1.904 1.00 10.00 N ATOM 314 CA LYS A 20 6.189 -2.780 2.592 1.00 10.00 C ATOM 315 C LYS A 20 7.398 -2.973 1.660 1.00 10.00 C ATOM 316 O LYS A 20 8.534 -2.816 2.065 1.00 10.00 O ATOM 317 CB LYS A 20 5.526 -4.127 2.896 1.00 10.00 C ATOM 318 CG LYS A 20 6.410 -4.934 3.850 1.00 10.00 C ATOM 319 CD LYS A 20 5.912 -6.381 3.909 1.00 10.00 C ATOM 320 CE LYS A 20 5.159 -6.616 5.222 1.00 10.00 C ATOM 321 NZ LYS A 20 3.810 -6.010 5.020 1.00 10.00 N ATOM 0 H LYS A 20 4.278 -2.490 1.684 1.00 10.00 H new ATOM 0 HA LYS A 20 6.558 -2.293 3.495 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.544 -3.968 3.342 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.370 -4.683 1.972 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.446 -4.908 3.512 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.389 -4.490 4.845 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.257 -6.585 3.062 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.754 -7.069 3.834 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.082 -7.680 5.446 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.677 -6.151 6.061 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 3.146 -6.399 5.720 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 3.872 -4.978 5.137 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.471 -6.230 4.062 1.00 10.00 H new ATOM 335 N THR A 21 7.154 -3.311 0.416 1.00 10.00 N ATOM 336 CA THR A 21 8.280 -3.519 -0.550 1.00 10.00 C ATOM 337 C THR A 21 8.913 -2.176 -0.935 1.00 10.00 C ATOM 338 O THR A 21 10.121 -2.045 -0.975 1.00 10.00 O ATOM 339 CB THR A 21 7.645 -4.188 -1.778 1.00 10.00 C ATOM 340 OG1 THR A 21 6.732 -5.196 -1.356 1.00 10.00 O ATOM 341 CG2 THR A 21 8.736 -4.823 -2.642 1.00 10.00 C ATOM 0 H THR A 21 6.222 -3.452 0.027 1.00 10.00 H new ATOM 0 HA THR A 21 9.074 -4.130 -0.122 1.00 10.00 H new ATOM 0 HB THR A 21 7.113 -3.435 -2.360 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.327 -5.620 -2.141 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.281 -5.297 -3.512 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.434 -4.053 -2.971 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.271 -5.573 -2.059 1.00 10.00 H new ATOM 349 N TRP A 22 8.111 -1.178 -1.211 1.00 10.00 N ATOM 350 CA TRP A 22 8.672 0.157 -1.583 1.00 10.00 C ATOM 351 C TRP A 22 9.515 0.708 -0.430 1.00 10.00 C ATOM 352 O TRP A 22 10.573 1.269 -0.637 1.00 10.00 O ATOM 353 CB TRP A 22 7.457 1.056 -1.828 1.00 10.00 C ATOM 354 CG TRP A 22 7.756 2.003 -2.947 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.313 1.871 -4.219 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.556 3.222 -2.917 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.791 2.930 -4.971 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.561 3.790 -4.213 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.271 3.881 -1.900 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.251 4.970 -4.490 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.965 5.070 -2.176 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.956 5.612 -3.469 1.00 10.00 C ATOM 0 H TRP A 22 7.092 -1.230 -1.195 1.00 10.00 H new ATOM 0 HA TRP A 22 9.316 0.101 -2.460 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.586 0.449 -2.074 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.213 1.611 -0.922 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.689 1.070 -4.587 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.598 3.060 -5.964 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.286 3.470 -0.901 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.240 5.385 -5.487 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.509 5.570 -1.388 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.494 6.525 -3.676 1.00 10.00 H new ATOM 373 N LEU A 23 9.046 0.550 0.783 1.00 10.00 N ATOM 374 CA LEU A 23 9.810 1.064 1.965 1.00 10.00 C ATOM 375 C LEU A 23 11.125 0.293 2.150 1.00 10.00 C ATOM 376 O LEU A 23 12.132 0.870 2.513 1.00 10.00 O ATOM 377 CB LEU A 23 8.892 0.845 3.175 1.00 10.00 C ATOM 378 CG LEU A 23 8.140 2.141 3.517 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.104 3.141 4.159 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.541 2.756 2.246 1.00 10.00 C ATOM 0 H LEU A 23 8.166 0.087 1.007 1.00 10.00 H new ATOM 0 HA LEU A 23 10.077 2.113 1.837 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.179 0.049 2.960 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.481 0.521 4.033 1.00 10.00 H new ATOM 0 HG LEU A 23 7.335 1.908 4.214 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.568 4.059 4.401 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.519 2.712 5.071 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.913 3.365 3.463 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.011 3.674 2.501 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.340 2.983 1.540 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.846 2.049 1.793 1.00 10.00 H new ATOM 392 N LYS A 24 11.134 -1.000 1.907 1.00 10.00 N ATOM 393 CA LYS A 24 12.404 -1.778 2.081 1.00 10.00 C ATOM 394 C LYS A 24 13.414 -1.417 0.978 1.00 10.00 C ATOM 395 O LYS A 24 14.611 -1.544 1.161 1.00 10.00 O ATOM 396 CB LYS A 24 11.993 -3.262 2.023 1.00 10.00 C ATOM 397 CG LYS A 24 12.034 -3.791 0.582 1.00 10.00 C ATOM 398 CD LYS A 24 13.399 -4.431 0.307 1.00 10.00 C ATOM 399 CE LYS A 24 13.276 -5.957 0.369 1.00 10.00 C ATOM 400 NZ LYS A 24 14.637 -6.473 0.043 1.00 10.00 N ATOM 0 H LYS A 24 10.327 -1.543 1.600 1.00 10.00 H new ATOM 0 HA LYS A 24 12.900 -1.551 3.025 1.00 10.00 H new ATOM 0 HB2 LYS A 24 12.661 -3.852 2.650 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.988 -3.380 2.429 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.241 -4.523 0.430 1.00 10.00 H new ATOM 0 HG3 LYS A 24 11.855 -2.977 -0.120 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.764 -4.126 -0.674 1.00 10.00 H new ATOM 0 HD3 LYS A 24 14.128 -4.085 1.040 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.956 -6.286 1.358 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.536 -6.322 -0.343 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.629 -7.513 0.067 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.912 -6.150 -0.907 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 15.320 -6.116 0.741 1.00 10.00 H new ATOM 414 N ALA A 25 12.944 -0.962 -0.161 1.00 10.00 N ATOM 415 CA ALA A 25 13.877 -0.586 -1.269 1.00 10.00 C ATOM 416 C ALA A 25 14.455 0.817 -1.027 1.00 10.00 C ATOM 417 O ALA A 25 15.581 1.100 -1.387 1.00 10.00 O ATOM 418 CB ALA A 25 13.018 -0.601 -2.536 1.00 10.00 C ATOM 0 H ALA A 25 11.954 -0.835 -0.370 1.00 10.00 H new ATOM 0 HA ALA A 25 14.724 -1.269 -1.343 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.633 -0.334 -3.396 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.603 -1.598 -2.682 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.206 0.119 -2.434 1.00 10.00 H new ATOM 424 N LYS A 26 13.690 1.692 -0.420 1.00 10.00 N ATOM 425 CA LYS A 26 14.191 3.078 -0.151 1.00 10.00 C ATOM 426 C LYS A 26 15.007 3.133 1.155 1.00 10.00 C ATOM 427 O LYS A 26 15.621 4.139 1.460 1.00 10.00 O ATOM 428 CB LYS A 26 12.927 3.946 -0.047 1.00 10.00 C ATOM 429 CG LYS A 26 12.156 3.619 1.238 1.00 10.00 C ATOM 430 CD LYS A 26 11.382 4.857 1.702 1.00 10.00 C ATOM 431 CE LYS A 26 12.225 5.645 2.713 1.00 10.00 C ATOM 432 NZ LYS A 26 11.465 5.581 3.996 1.00 10.00 N ATOM 0 H LYS A 26 12.740 1.507 -0.099 1.00 10.00 H new ATOM 0 HA LYS A 26 14.861 3.425 -0.937 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.201 5.001 -0.055 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.289 3.776 -0.914 1.00 10.00 H new ATOM 0 HG2 LYS A 26 11.468 2.793 1.061 1.00 10.00 H new ATOM 0 HG3 LYS A 26 12.847 3.297 2.017 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.139 5.488 0.847 1.00 10.00 H new ATOM 0 HD3 LYS A 26 10.437 4.558 2.156 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.218 5.208 2.822 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.364 6.677 2.390 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.920 6.196 4.700 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 10.488 5.901 3.837 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.456 4.602 4.346 1.00 10.00 H new