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 16 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 17 MET CE :methyl 171:sc=-0.00153 (180deg=-0.129) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 0.771 -2.149 -3.204 1.00 0.00 N ATOM 250 CA GLN A 16 0.307 -2.956 -2.074 1.00 0.00 C ATOM 251 C GLN A 16 0.375 -2.154 -0.763 1.00 0.00 C ATOM 252 O GLN A 16 -0.544 -2.225 0.052 1.00 0.00 O ATOM 253 CB GLN A 16 1.165 -4.236 -1.978 1.00 0.00 C ATOM 254 CG GLN A 16 1.304 -4.987 -3.318 1.00 0.00 C ATOM 255 CD GLN A 16 2.151 -6.251 -3.231 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.048 -7.059 -2.316 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.014 -6.478 -4.197 1.00 0.00 N ATOM 0 HA GLN A 16 -0.735 -3.233 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.158 -3.972 -1.614 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.723 -4.905 -1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.310 -5.251 -3.680 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.744 -4.316 -4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.108 -5.812 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.589 -7.320 -4.179 1.00 0.00 H new ATOM 266 N MET A 17 1.412 -1.325 -0.582 1.00 0.00 N ATOM 267 CA MET A 17 1.563 -0.431 0.571 1.00 0.00 C ATOM 268 C MET A 17 0.458 0.624 0.632 1.00 0.00 C ATOM 269 O MET A 17 -0.148 0.839 1.681 1.00 0.00 O ATOM 270 CB MET A 17 2.920 0.281 0.492 1.00 0.00 C ATOM 271 CG MET A 17 4.103 -0.656 0.717 1.00 0.00 C ATOM 272 SD MET A 17 5.737 0.117 0.524 1.00 0.00 S ATOM 273 CE MET A 17 5.722 1.325 1.878 1.00 0.00 C ATOM 0 H MET A 17 2.183 -1.257 -1.246 1.00 0.00 H new ATOM 0 HA MET A 17 1.497 -1.044 1.470 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.019 0.753 -0.485 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.949 1.078 1.235 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.031 -1.074 1.721 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.026 -1.489 0.018 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.715 1.762 1.987 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.001 2.112 1.656 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.441 0.828 2.806 1.00 0.00 H new ATOM 283 N ALA A 18 0.173 1.251 -0.510 1.00 0.00 N ATOM 284 CA ALA A 18 -0.884 2.253 -0.667 1.00 0.00 C ATOM 285 C ALA A 18 -2.274 1.717 -0.270 1.00 0.00 C ATOM 286 O ALA A 18 -3.085 2.436 0.318 1.00 0.00 O ATOM 287 CB ALA A 18 -0.869 2.756 -2.115 1.00 0.00 C ATOM 0 H ALA A 18 0.684 1.072 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.684 3.080 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.651 3.503 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.101 3.202 -2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.046 1.921 -2.792 1.00 0.00 H new ATOM 293 N VAL A 19 -2.523 0.430 -0.535 1.00 0.00 N ATOM 294 CA VAL A 19 -3.714 -0.296 -0.073 1.00 0.00 C ATOM 295 C VAL A 19 -3.715 -0.456 1.452 1.00 0.00 C ATOM 296 O VAL A 19 -4.708 -0.093 2.082 1.00 0.00 O ATOM 297 CB VAL A 19 -3.828 -1.646 -0.810 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.867 -2.596 -0.212 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.192 -1.401 -2.278 1.00 0.00 C ATOM 0 H VAL A 19 -1.890 -0.149 -1.088 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.601 0.289 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.854 -2.124 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.886 -3.522 -0.786 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.606 -2.816 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.851 -2.127 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.272 -2.356 -2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.146 -0.877 -2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.417 -0.796 -2.749 1.00 0.00 H new ATOM 309 N LYS A 20 -2.616 -0.910 2.080 1.00 0.00 N ATOM 310 CA LYS A 20 -2.554 -1.118 3.553 1.00 0.00 C ATOM 311 C LYS A 20 -2.853 0.174 4.304 1.00 0.00 C ATOM 312 O LYS A 20 -3.577 0.196 5.300 1.00 0.00 O ATOM 313 CB LYS A 20 -1.188 -1.634 4.043 1.00 0.00 C ATOM 314 CG LYS A 20 -0.553 -2.808 3.301 1.00 0.00 C ATOM 315 CD LYS A 20 -1.509 -3.845 2.735 1.00 0.00 C ATOM 316 CE LYS A 20 -2.085 -4.655 3.887 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.004 -5.723 3.415 1.00 0.00 N ATOM 0 H LYS A 20 -1.750 -1.143 1.594 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.309 -1.877 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.486 -0.801 4.011 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.296 -1.920 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.045 -2.411 2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.134 -3.311 3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.309 -3.358 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.987 -4.499 2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.271 -5.103 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.620 -3.990 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.373 -6.250 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.795 -5.295 2.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.488 -6.373 2.789 1.00 0.00 H new ATOM 331 N LYS A 21 -2.298 1.255 3.761 1.00 0.00 N ATOM 332 CA LYS A 21 -2.465 2.636 4.242 1.00 0.00 C ATOM 333 C LYS A 21 -3.914 3.130 4.149 1.00 0.00 C ATOM 334 O LYS A 21 -4.356 3.860 5.034 1.00 0.00 O ATOM 335 CB LYS A 21 -1.506 3.553 3.469 1.00 0.00 C ATOM 336 CG LYS A 21 -0.045 3.302 3.882 1.00 0.00 C ATOM 337 CD LYS A 21 0.919 3.902 2.853 1.00 0.00 C ATOM 338 CE LYS A 21 2.391 3.634 3.201 1.00 0.00 C ATOM 339 NZ LYS A 21 2.831 4.381 4.410 1.00 0.00 N ATOM 0 H LYS A 21 -1.694 1.197 2.941 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.219 2.659 5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.619 3.382 2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.766 4.595 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.142 3.741 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.133 2.231 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.700 3.487 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.754 4.978 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.535 2.566 3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.019 3.914 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.830 4.168 4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.720 5.402 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.251 4.096 5.225 1.00 0.00 H new ATOM 353 N TYR A 22 -4.677 2.698 3.141 1.00 0.00 N ATOM 354 CA TYR A 22 -6.114 2.979 3.047 1.00 0.00 C ATOM 355 C TYR A 22 -6.945 2.139 4.029 1.00 0.00 C ATOM 356 O TYR A 22 -7.815 2.699 4.694 1.00 0.00 O ATOM 357 CB TYR A 22 -6.602 2.802 1.607 1.00 0.00 C ATOM 358 CG TYR A 22 -8.094 3.021 1.445 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.614 4.331 1.429 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.968 1.917 1.359 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.003 4.539 1.329 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.359 2.122 1.259 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.879 3.435 1.246 1.00 0.00 C ATOM 364 OH TYR A 22 -12.220 3.643 1.153 1.00 0.00 O ATOM 0 H TYR A 22 -4.316 2.143 2.365 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.260 4.020 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.068 3.500 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.351 1.797 1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.946 5.177 1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.571 0.913 1.370 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.399 5.544 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.027 1.276 1.192 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.682 2.780 1.103 1.00 0.00 H new ATOM 374 N LEU A 23 -6.661 0.841 4.213 1.00 0.00 N ATOM 375 CA LEU A 23 -7.276 0.051 5.290 1.00 0.00 C ATOM 376 C LEU A 23 -7.055 0.682 6.674 1.00 0.00 C ATOM 377 O LEU A 23 -7.997 0.813 7.457 1.00 0.00 O ATOM 378 CB LEU A 23 -6.801 -1.418 5.256 1.00 0.00 C ATOM 379 CG LEU A 23 -7.443 -2.348 4.203 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.945 -2.124 4.032 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.817 -2.199 2.822 1.00 0.00 C ATOM 0 H LEU A 23 -6.009 0.316 3.630 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.351 0.055 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.723 -1.420 5.095 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.977 -1.852 6.240 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.259 -3.346 4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.332 -2.810 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.450 -2.306 4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.126 -1.097 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.309 -2.877 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.938 -1.172 2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.756 -2.441 2.876 1.00 0.00 H new ATOM 393 N ALA A 24 -5.844 1.159 6.948 1.00 0.00 N ATOM 394 CA ALA A 24 -5.526 1.909 8.165 1.00 0.00 C ATOM 395 C ALA A 24 -6.267 3.257 8.265 1.00 0.00 C ATOM 396 O ALA A 24 -6.651 3.671 9.361 1.00 0.00 O ATOM 397 CB ALA A 24 -4.008 2.101 8.237 1.00 0.00 C ATOM 0 H ALA A 24 -5.045 1.036 6.326 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.874 1.329 9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.754 2.658 9.139 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.519 1.127 8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.669 2.654 7.361 1.00 0.00 H new ATOM 403 N ALA A 25 -6.518 3.926 7.138 1.00 0.00 N ATOM 404 CA ALA A 25 -7.312 5.152 7.096 1.00 0.00 C ATOM 405 C ALA A 25 -8.777 4.948 7.527 1.00 0.00 C ATOM 406 O ALA A 25 -9.330 5.823 8.197 1.00 0.00 O ATOM 407 CB ALA A 25 -7.215 5.776 5.695 1.00 0.00 C ATOM 0 H ALA A 25 -6.174 3.630 6.225 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.893 5.840 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.807 6.691 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.174 6.009 5.472 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.595 5.071 4.956 1.00 0.00 H new ATOM 413 N VAL A 26 -9.400 3.801 7.209 1.00 0.00 N ATOM 414 CA VAL A 26 -10.795 3.514 7.630 1.00 0.00 C ATOM 415 C VAL A 26 -10.877 3.257 9.130 1.00 0.00 C ATOM 416 O VAL A 26 -11.777 3.757 9.805 1.00 0.00 O ATOM 417 CB VAL A 26 -11.510 2.387 6.842 1.00 0.00 C ATOM 418 CG1 VAL A 26 -10.901 2.171 5.459 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.571 0.996 7.496 1.00 0.00 C ATOM 0 H VAL A 26 -8.967 3.055 6.664 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.344 4.422 7.381 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.526 2.781 6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.436 1.372 4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.980 3.090 4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.851 1.896 5.563 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.098 0.307 6.836 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.559 0.630 7.669 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.099 1.064 8.447 1.00 0.00 H new ATOM 429 N LEU A 27 -9.896 2.528 9.665 1.00 0.00 N ATOM 430 CA LEU A 27 -9.726 2.311 11.098 1.00 0.00 C ATOM 431 C LEU A 27 -9.516 3.635 11.848 1.00 0.00 C ATOM 432 O LEU A 27 -10.091 3.845 12.916 1.00 0.00 O ATOM 433 CB LEU A 27 -8.542 1.352 11.271 1.00 0.00 C ATOM 434 CG LEU A 27 -8.780 -0.042 10.664 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.497 -0.852 10.773 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.927 -0.781 11.343 1.00 0.00 C ATOM 0 H LEU A 27 -9.184 2.064 9.101 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.626 1.874 11.531 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.658 1.793 10.810 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.326 1.244 12.334 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.061 0.086 9.619 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.654 -1.842 10.346 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.699 -0.345 10.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.217 -0.950 11.822 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.055 -1.759 10.879 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.702 -0.908 12.402 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.846 -0.205 11.235 1.00 0.00 H new ATOM 448 N GLY A 28 -8.781 4.565 11.238 1.00 0.00 N ATOM 449 CA GLY A 28 -8.639 5.955 11.683 1.00 0.00 C ATOM 450 C GLY A 28 -9.964 6.712 11.872 1.00 0.00 C ATOM 451 O GLY A 28 -10.074 7.510 12.808 1.00 0.00 O ATOM 0 H GLY A 28 -8.249 4.366 10.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.094 5.965 12.627 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.030 6.493 10.957 1.00 0.00 H new