USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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= -0.0235 X(o=-0.023,f=-0.023) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) 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 0.822 -1.974 -3.126 1.00 0.00 N ATOM 250 CA GLN A 16 0.295 -2.772 -2.021 1.00 0.00 C ATOM 251 C GLN A 16 0.345 -1.994 -0.700 1.00 0.00 C ATOM 252 O GLN A 16 -0.614 -2.023 0.070 1.00 0.00 O ATOM 253 CB GLN A 16 1.105 -4.073 -1.917 1.00 0.00 C ATOM 254 CG GLN A 16 1.113 -4.913 -3.206 1.00 0.00 C ATOM 255 CD GLN A 16 -0.265 -5.283 -3.718 1.00 0.00 C ATOM 256 OE1 GLN A 16 -0.879 -4.573 -4.508 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.793 -6.416 -3.335 1.00 0.00 N ATOM 0 HA GLN A 16 -0.751 -3.006 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.133 -3.828 -1.649 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.700 -4.677 -1.105 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.640 -4.360 -3.983 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.679 -5.827 -3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.293 -7.016 -2.679 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.705 -6.700 -3.693 1.00 0.00 H new ATOM 266 N MET A 17 1.418 -1.232 -0.460 1.00 0.00 N ATOM 267 CA MET A 17 1.570 -0.382 0.723 1.00 0.00 C ATOM 268 C MET A 17 0.528 0.738 0.761 1.00 0.00 C ATOM 269 O MET A 17 -0.094 0.972 1.797 1.00 0.00 O ATOM 270 CB MET A 17 2.984 0.208 0.743 1.00 0.00 C ATOM 271 CG MET A 17 4.056 -0.847 1.022 1.00 0.00 C ATOM 272 SD MET A 17 4.054 -1.523 2.706 1.00 0.00 S ATOM 273 CE MET A 17 5.393 -2.734 2.533 1.00 0.00 C ATOM 0 H MET A 17 2.217 -1.189 -1.093 1.00 0.00 H new ATOM 0 HA MET A 17 1.411 -0.999 1.608 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.189 0.684 -0.216 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.038 0.987 1.504 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.927 -1.669 0.318 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.034 -0.409 0.825 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.538 -3.254 3.480 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.133 -3.456 1.759 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.314 -2.221 2.256 1.00 0.00 H new ATOM 283 N ALA A 18 0.286 1.381 -0.383 1.00 0.00 N ATOM 284 CA ALA A 18 -0.752 2.404 -0.548 1.00 0.00 C ATOM 285 C ALA A 18 -2.162 1.876 -0.215 1.00 0.00 C ATOM 286 O ALA A 18 -2.981 2.594 0.365 1.00 0.00 O ATOM 287 CB ALA A 18 -0.675 2.949 -1.979 1.00 0.00 C ATOM 0 H ALA A 18 0.815 1.203 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.568 3.209 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.441 3.712 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.309 3.387 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.838 2.136 -2.687 1.00 0.00 H new ATOM 293 N VAL A 19 -2.428 0.603 -0.521 1.00 0.00 N ATOM 294 CA VAL A 19 -3.655 -0.105 -0.125 1.00 0.00 C ATOM 295 C VAL A 19 -3.691 -0.365 1.385 1.00 0.00 C ATOM 296 O VAL A 19 -4.702 -0.049 2.012 1.00 0.00 O ATOM 297 CB VAL A 19 -3.823 -1.398 -0.949 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.923 -2.320 -0.420 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.161 -1.038 -2.400 1.00 0.00 C ATOM 0 H VAL A 19 -1.786 0.022 -1.061 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.509 0.536 -0.346 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.877 -1.934 -0.873 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.985 -3.209 -1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.691 -2.614 0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.878 -1.795 -0.439 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.280 -1.951 -2.983 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.089 -0.467 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.355 -0.439 -2.824 1.00 0.00 H new ATOM 309 N LYS A 20 -2.605 -0.851 2.012 1.00 0.00 N ATOM 310 CA LYS A 20 -2.575 -1.115 3.476 1.00 0.00 C ATOM 311 C LYS A 20 -2.882 0.151 4.266 1.00 0.00 C ATOM 312 O LYS A 20 -3.625 0.136 5.247 1.00 0.00 O ATOM 313 CB LYS A 20 -1.220 -1.660 3.970 1.00 0.00 C ATOM 314 CG LYS A 20 -0.612 -2.858 3.241 1.00 0.00 C ATOM 315 CD LYS A 20 -1.598 -3.840 2.629 1.00 0.00 C ATOM 316 CE LYS A 20 -2.246 -4.638 3.750 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.186 -5.666 3.234 1.00 0.00 N ATOM 0 H LYS A 20 -1.732 -1.072 1.534 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.338 -1.875 3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.498 -0.844 3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.334 -1.932 5.019 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.036 -2.484 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.022 -3.401 3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.357 -3.307 2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.086 -4.508 1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.471 -5.122 4.344 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.781 -3.960 4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.604 -6.186 4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.941 -5.203 2.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.672 -6.330 2.620 1.00 0.00 H new ATOM 331 N LYS A 21 -2.321 1.252 3.776 1.00 0.00 N ATOM 332 CA LYS A 21 -2.512 2.616 4.296 1.00 0.00 C ATOM 333 C LYS A 21 -3.956 3.117 4.159 1.00 0.00 C ATOM 334 O LYS A 21 -4.429 3.821 5.049 1.00 0.00 O ATOM 335 CB LYS A 21 -1.520 3.561 3.604 1.00 0.00 C ATOM 336 CG LYS A 21 -0.082 3.294 4.082 1.00 0.00 C ATOM 337 CD LYS A 21 0.930 3.933 3.126 1.00 0.00 C ATOM 338 CE LYS A 21 2.382 3.636 3.526 1.00 0.00 C ATOM 339 NZ LYS A 21 2.773 4.319 4.788 1.00 0.00 N ATOM 0 H LYS A 21 -1.694 1.225 2.972 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.314 2.597 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.579 3.429 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.791 4.596 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.054 3.696 5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.094 2.220 4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.752 3.566 2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.775 5.012 3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.511 2.560 3.643 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.049 3.951 2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.761 4.088 5.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.676 5.348 4.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.155 4.000 5.561 1.00 0.00 H new ATOM 353 N TYR A 22 -4.681 2.723 3.110 1.00 0.00 N ATOM 354 CA TYR A 22 -6.117 2.995 2.974 1.00 0.00 C ATOM 355 C TYR A 22 -6.970 2.137 3.926 1.00 0.00 C ATOM 356 O TYR A 22 -7.839 2.692 4.596 1.00 0.00 O ATOM 357 CB TYR A 22 -6.554 2.831 1.515 1.00 0.00 C ATOM 358 CG TYR A 22 -8.057 2.853 1.310 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.758 4.075 1.360 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.761 1.648 1.114 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.158 4.095 1.213 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.161 1.663 0.969 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.864 2.885 1.018 1.00 0.00 C ATOM 364 OH TYR A 22 -12.217 2.894 0.877 1.00 0.00 O ATOM 0 H TYR A 22 -4.288 2.203 2.325 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.286 4.031 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.106 3.628 0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.160 1.889 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.219 4.999 1.512 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.225 0.711 1.075 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.692 5.033 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.698 0.738 0.820 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.539 1.977 0.750 1.00 0.00 H new ATOM 374 N LEU A 23 -6.703 0.832 4.084 1.00 0.00 N ATOM 375 CA LEU A 23 -7.344 0.025 5.134 1.00 0.00 C ATOM 376 C LEU A 23 -7.126 0.616 6.536 1.00 0.00 C ATOM 377 O LEU A 23 -8.070 0.732 7.322 1.00 0.00 O ATOM 378 CB LEU A 23 -6.880 -1.446 5.069 1.00 0.00 C ATOM 379 CG LEU A 23 -7.512 -2.341 3.982 1.00 0.00 C ATOM 380 CD1 LEU A 23 -9.007 -2.099 3.790 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.855 -2.162 2.621 1.00 0.00 C ATOM 0 H LEU A 23 -6.048 0.313 3.499 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.417 0.049 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.800 -1.453 4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.075 -1.904 6.039 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.349 -3.352 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.386 -2.761 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.531 -2.300 4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.173 -1.062 3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.339 -2.815 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.957 -1.125 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.798 -2.417 2.691 1.00 0.00 H new ATOM 393 N ALA A 24 -5.909 1.069 6.827 1.00 0.00 N ATOM 394 CA ALA A 24 -5.579 1.773 8.066 1.00 0.00 C ATOM 395 C ALA A 24 -6.300 3.128 8.209 1.00 0.00 C ATOM 396 O ALA A 24 -6.667 3.515 9.321 1.00 0.00 O ATOM 397 CB ALA A 24 -4.058 1.943 8.146 1.00 0.00 C ATOM 0 H ALA A 24 -5.112 0.956 6.200 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.935 1.168 8.900 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.798 2.467 9.066 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.581 0.963 8.140 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.711 2.520 7.289 1.00 0.00 H new ATOM 403 N ALA A 25 -6.552 3.836 7.105 1.00 0.00 N ATOM 404 CA ALA A 25 -7.326 5.076 7.100 1.00 0.00 C ATOM 405 C ALA A 25 -8.795 4.880 7.526 1.00 0.00 C ATOM 406 O ALA A 25 -9.336 5.736 8.229 1.00 0.00 O ATOM 407 CB ALA A 25 -7.223 5.736 5.716 1.00 0.00 C ATOM 0 H ALA A 25 -6.220 3.560 6.181 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.895 5.737 7.852 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.800 6.661 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.179 5.958 5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.617 5.058 4.959 1.00 0.00 H new ATOM 413 N VAL A 26 -9.434 3.756 7.168 1.00 0.00 N ATOM 414 CA VAL A 26 -10.831 3.470 7.586 1.00 0.00 C ATOM 415 C VAL A 26 -10.895 3.106 9.066 1.00 0.00 C ATOM 416 O VAL A 26 -11.781 3.565 9.787 1.00 0.00 O ATOM 417 CB VAL A 26 -11.579 2.426 6.715 1.00 0.00 C ATOM 418 CG1 VAL A 26 -10.959 2.271 5.327 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.694 1.000 7.279 1.00 0.00 C ATOM 0 H VAL A 26 -9.014 3.027 6.592 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.371 4.402 7.420 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.577 2.863 6.691 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.520 1.529 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.991 3.228 4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.923 1.946 5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.238 0.372 6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.697 0.589 7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.229 1.026 8.228 1.00 0.00 H new ATOM 429 N LEU A 27 -9.903 2.349 9.543 1.00 0.00 N ATOM 430 CA LEU A 27 -9.692 2.090 10.972 1.00 0.00 C ATOM 431 C LEU A 27 -9.456 3.401 11.747 1.00 0.00 C ATOM 432 O LEU A 27 -9.954 3.565 12.861 1.00 0.00 O ATOM 433 CB LEU A 27 -8.505 1.122 11.104 1.00 0.00 C ATOM 434 CG LEU A 27 -8.861 -0.379 11.103 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.881 -0.821 10.052 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.579 -1.166 10.844 1.00 0.00 C ATOM 0 H LEU A 27 -9.216 1.893 8.942 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.582 1.638 11.410 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.812 1.313 10.285 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.975 1.350 12.029 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.319 -0.570 12.074 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.056 -1.893 10.143 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.818 -0.286 10.207 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.497 -0.599 9.056 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.802 -2.233 10.838 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.163 -0.877 9.879 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.855 -0.951 11.630 1.00 0.00 H new ATOM 448 N GLY A 28 -8.775 4.366 11.125 1.00 0.00 N ATOM 449 CA GLY A 28 -8.590 5.731 11.620 1.00 0.00 C ATOM 450 C GLY A 28 -9.887 6.521 11.821 1.00 0.00 C ATOM 451 O GLY A 28 -9.995 7.261 12.800 1.00 0.00 O ATOM 0 H GLY A 28 -8.319 4.211 10.226 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.055 5.689 12.569 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.955 6.274 10.920 1.00 0.00 H new