USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 94:sc= 1.26 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.348 12.323 -4.764 1.00 0.41 N ATOM 214 CA ILE B 12 -6.910 11.094 -5.284 1.00 0.42 C ATOM 215 C ILE B 12 -5.822 10.054 -5.587 1.00 0.39 C ATOM 216 O ILE B 12 -6.006 8.863 -5.328 1.00 0.39 O ATOM 217 CB ILE B 12 -7.735 11.405 -6.551 1.00 0.50 C ATOM 218 CG1 ILE B 12 -9.101 11.986 -6.172 1.00 0.60 C ATOM 219 CG2 ILE B 12 -7.892 10.181 -7.418 1.00 0.58 C ATOM 220 CD1 ILE B 12 -9.936 11.069 -5.302 1.00 0.70 C ATOM 0 HA ILE B 12 -7.560 10.663 -4.522 1.00 0.42 H new ATOM 0 HB ILE B 12 -7.192 12.151 -7.132 1.00 0.50 H new ATOM 0 HG12 ILE B 12 -8.951 12.930 -5.649 1.00 0.60 H new ATOM 0 HG13 ILE B 12 -9.655 12.211 -7.083 1.00 0.60 H new ATOM 0 HG21 ILE B 12 -8.478 10.434 -8.302 1.00 0.58 H new ATOM 0 HG22 ILE B 12 -6.909 9.824 -7.724 1.00 0.58 H new ATOM 0 HG23 ILE B 12 -8.403 9.400 -6.855 1.00 0.58 H new ATOM 0 HD11 ILE B 12 -10.888 11.549 -5.076 1.00 0.70 H new ATOM 0 HD12 ILE B 12 -10.118 10.133 -5.830 1.00 0.70 H new ATOM 0 HD13 ILE B 12 -9.403 10.864 -4.373 1.00 0.70 H new ATOM 232 N ILE B 13 -4.689 10.512 -6.125 1.00 0.40 N ATOM 233 CA ILE B 13 -3.573 9.620 -6.456 1.00 0.40 C ATOM 234 C ILE B 13 -3.079 8.845 -5.217 1.00 0.34 C ATOM 235 O ILE B 13 -3.171 7.620 -5.185 1.00 0.34 O ATOM 236 CB ILE B 13 -2.391 10.376 -7.124 1.00 0.43 C ATOM 237 CG1 ILE B 13 -2.790 10.929 -8.500 1.00 0.50 C ATOM 238 CG2 ILE B 13 -1.177 9.466 -7.262 1.00 0.44 C ATOM 239 CD1 ILE B 13 -3.640 12.182 -8.449 1.00 0.54 C ATOM 0 H ILE B 13 -4.519 11.494 -6.341 1.00 0.40 H new ATOM 0 HA ILE B 13 -3.960 8.903 -7.181 1.00 0.40 H new ATOM 0 HB ILE B 13 -2.132 11.215 -6.478 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -1.885 11.142 -9.069 1.00 0.50 H new ATOM 0 HG13 ILE B 13 -3.334 10.157 -9.044 1.00 0.50 H new ATOM 0 HG21 ILE B 13 -0.362 10.016 -7.732 1.00 0.44 H new ATOM 0 HG22 ILE B 13 -0.864 9.125 -6.275 1.00 0.44 H new ATOM 0 HG23 ILE B 13 -1.436 8.605 -7.878 1.00 0.44 H new ATOM 0 HD11 ILE B 13 -3.876 12.503 -9.464 1.00 0.54 H new ATOM 0 HD12 ILE B 13 -4.564 11.973 -7.911 1.00 0.54 H new ATOM 0 HD13 ILE B 13 -3.092 12.973 -7.936 1.00 0.54 H new ATOM 251 N PRO B 14 -2.565 9.525 -4.162 1.00 0.30 N ATOM 252 CA PRO B 14 -2.100 8.834 -2.953 1.00 0.27 C ATOM 253 C PRO B 14 -3.197 7.959 -2.340 1.00 0.25 C ATOM 254 O PRO B 14 -2.929 6.854 -1.868 1.00 0.26 O ATOM 255 CB PRO B 14 -1.711 9.968 -1.993 1.00 0.29 C ATOM 256 CG PRO B 14 -2.313 11.206 -2.568 1.00 0.32 C ATOM 257 CD PRO B 14 -2.400 10.984 -4.050 1.00 0.33 C ATOM 0 HA PRO B 14 -1.273 8.158 -3.167 1.00 0.27 H new ATOM 0 HB2 PRO B 14 -2.090 9.778 -0.989 1.00 0.29 H new ATOM 0 HB3 PRO B 14 -0.628 10.060 -1.913 1.00 0.29 H new ATOM 0 HG2 PRO B 14 -3.300 11.391 -2.144 1.00 0.32 H new ATOM 0 HG3 PRO B 14 -1.700 12.078 -2.341 1.00 0.32 H new ATOM 0 HD2 PRO B 14 -3.242 11.519 -4.489 1.00 0.33 H new ATOM 0 HD3 PRO B 14 -1.502 11.328 -4.562 1.00 0.33 H new ATOM 265 N CYS B 15 -4.438 8.453 -2.376 1.00 0.26 N ATOM 266 CA CYS B 15 -5.585 7.714 -1.845 1.00 0.26 C ATOM 267 C CYS B 15 -5.783 6.382 -2.575 1.00 0.29 C ATOM 268 O CYS B 15 -5.839 5.324 -1.944 1.00 0.30 O ATOM 269 CB CYS B 15 -6.858 8.558 -1.954 1.00 0.30 C ATOM 270 SG CYS B 15 -8.356 7.723 -1.378 1.00 0.36 S ATOM 0 H CYS B 15 -4.673 9.364 -2.769 1.00 0.26 H new ATOM 0 HA CYS B 15 -5.381 7.499 -0.796 1.00 0.26 H new ATOM 0 HB2 CYS B 15 -6.723 9.474 -1.379 1.00 0.30 H new ATOM 0 HB3 CYS B 15 -6.997 8.852 -2.994 1.00 0.30 H new ATOM 0 HG CYS B 15 -9.375 8.520 -1.510 1.00 0.36 H new ATOM 276 N VAL B 16 -5.879 6.426 -3.906 1.00 0.32 N ATOM 277 CA VAL B 16 -6.059 5.200 -4.682 1.00 0.38 C ATOM 278 C VAL B 16 -4.837 4.281 -4.533 1.00 0.38 C ATOM 279 O VAL B 16 -4.982 3.063 -4.431 1.00 0.42 O ATOM 280 CB VAL B 16 -6.366 5.477 -6.178 1.00 0.44 C ATOM 281 CG1 VAL B 16 -5.190 6.120 -6.887 1.00 0.45 C ATOM 282 CG2 VAL B 16 -6.784 4.197 -6.886 1.00 0.52 C ATOM 0 H VAL B 16 -5.836 7.282 -4.460 1.00 0.32 H new ATOM 0 HA VAL B 16 -6.933 4.692 -4.274 1.00 0.38 H new ATOM 0 HB VAL B 16 -7.195 6.184 -6.215 1.00 0.44 H new ATOM 0 HG11 VAL B 16 -5.447 6.297 -7.931 1.00 0.45 H new ATOM 0 HG12 VAL B 16 -4.950 7.069 -6.407 1.00 0.45 H new ATOM 0 HG13 VAL B 16 -4.326 5.457 -6.833 1.00 0.45 H new ATOM 0 HG21 VAL B 16 -6.995 4.413 -7.933 1.00 0.52 H new ATOM 0 HG22 VAL B 16 -5.978 3.466 -6.821 1.00 0.52 H new ATOM 0 HG23 VAL B 16 -7.679 3.794 -6.411 1.00 0.52 H new ATOM 292 N LEU B 17 -3.639 4.870 -4.485 1.00 0.34 N ATOM 293 CA LEU B 17 -2.410 4.100 -4.312 1.00 0.35 C ATOM 294 C LEU B 17 -2.413 3.344 -2.979 1.00 0.34 C ATOM 295 O LEU B 17 -2.221 2.127 -2.955 1.00 0.39 O ATOM 296 CB LEU B 17 -1.187 5.017 -4.389 1.00 0.34 C ATOM 297 CG LEU B 17 -0.541 5.146 -5.773 1.00 0.39 C ATOM 298 CD1 LEU B 17 -1.576 5.487 -6.834 1.00 0.43 C ATOM 299 CD2 LEU B 17 0.551 6.200 -5.740 1.00 0.42 C ATOM 0 H LEU B 17 -3.497 5.877 -4.564 1.00 0.34 H new ATOM 0 HA LEU B 17 -2.359 3.370 -5.120 1.00 0.35 H new ATOM 0 HB2 LEU B 17 -1.479 6.011 -4.050 1.00 0.34 H new ATOM 0 HB3 LEU B 17 -0.436 4.650 -3.690 1.00 0.34 H new ATOM 0 HG LEU B 17 -0.100 4.184 -6.035 1.00 0.39 H new ATOM 0 HD11 LEU B 17 -1.088 5.572 -7.805 1.00 0.43 H new ATOM 0 HD12 LEU B 17 -2.329 4.700 -6.874 1.00 0.43 H new ATOM 0 HD13 LEU B 17 -2.054 6.434 -6.584 1.00 0.43 H new ATOM 0 HD21 LEU B 17 1.005 6.285 -6.727 1.00 0.42 H new ATOM 0 HD22 LEU B 17 0.121 7.160 -5.454 1.00 0.42 H new ATOM 0 HD23 LEU B 17 1.312 5.913 -5.015 1.00 0.42 H new ATOM 311 N ILE B 18 -2.652 4.054 -1.871 1.00 0.31 N ATOM 312 CA ILE B 18 -2.688 3.405 -0.562 1.00 0.33 C ATOM 313 C ILE B 18 -3.835 2.394 -0.487 1.00 0.36 C ATOM 314 O ILE B 18 -3.699 1.343 0.136 1.00 0.41 O ATOM 315 CB ILE B 18 -2.746 4.414 0.618 1.00 0.33 C ATOM 316 CG1 ILE B 18 -4.023 5.255 0.601 1.00 0.31 C ATOM 317 CG2 ILE B 18 -1.521 5.315 0.602 1.00 0.34 C ATOM 318 CD1 ILE B 18 -5.163 4.630 1.370 1.00 0.36 C ATOM 0 H ILE B 18 -2.820 5.060 -1.856 1.00 0.31 H new ATOM 0 HA ILE B 18 -1.745 2.869 -0.454 1.00 0.33 H new ATOM 0 HB ILE B 18 -2.755 3.832 1.540 1.00 0.33 H new ATOM 0 HG12 ILE B 18 -3.808 6.238 1.020 1.00 0.31 H new ATOM 0 HG13 ILE B 18 -4.333 5.410 -0.432 1.00 0.31 H new ATOM 0 HG21 ILE B 18 -1.575 6.017 1.434 1.00 0.34 H new ATOM 0 HG22 ILE B 18 -0.621 4.707 0.697 1.00 0.34 H new ATOM 0 HG23 ILE B 18 -1.488 5.867 -0.337 1.00 0.34 H new ATOM 0 HD11 ILE B 18 -6.037 5.279 1.317 1.00 0.36 H new ATOM 0 HD12 ILE B 18 -5.405 3.659 0.937 1.00 0.36 H new ATOM 0 HD13 ILE B 18 -4.871 4.500 2.412 1.00 0.36 H new ATOM 330 N THR B 19 -4.952 2.697 -1.156 1.00 0.36 N ATOM 331 CA THR B 19 -6.094 1.780 -1.180 1.00 0.41 C ATOM 332 C THR B 19 -5.728 0.498 -1.927 1.00 0.44 C ATOM 333 O THR B 19 -5.960 -0.605 -1.436 1.00 0.49 O ATOM 334 CB THR B 19 -7.332 2.414 -1.851 1.00 0.45 C ATOM 335 OG1 THR B 19 -7.638 3.666 -1.229 1.00 0.43 O ATOM 336 CG2 THR B 19 -8.541 1.493 -1.753 1.00 0.55 C ATOM 0 H THR B 19 -5.089 3.560 -1.682 1.00 0.36 H new ATOM 0 HA THR B 19 -6.343 1.554 -0.143 1.00 0.41 H new ATOM 0 HB THR B 19 -7.100 2.572 -2.904 1.00 0.45 H new ATOM 0 HG1 THR B 19 -7.208 4.392 -1.727 1.00 0.43 H new ATOM 0 HG21 THR B 19 -9.398 1.965 -2.234 1.00 0.55 H new ATOM 0 HG22 THR B 19 -8.320 0.549 -2.251 1.00 0.55 H new ATOM 0 HG23 THR B 19 -8.771 1.305 -0.704 1.00 0.55 H new ATOM 344 N SER B 20 -5.128 0.660 -3.110 1.00 0.44 N ATOM 345 CA SER B 20 -4.700 -0.479 -3.927 1.00 0.49 C ATOM 346 C SER B 20 -3.704 -1.346 -3.157 1.00 0.50 C ATOM 347 O SER B 20 -3.859 -2.566 -3.079 1.00 0.54 O ATOM 348 CB SER B 20 -4.063 0.008 -5.234 1.00 0.51 C ATOM 349 OG SER B 20 -3.644 -1.080 -6.042 1.00 0.60 O ATOM 0 H SER B 20 -4.928 1.571 -3.524 1.00 0.44 H new ATOM 0 HA SER B 20 -5.579 -1.078 -4.164 1.00 0.49 H new ATOM 0 HB2 SER B 20 -4.779 0.618 -5.785 1.00 0.51 H new ATOM 0 HB3 SER B 20 -3.209 0.646 -5.009 1.00 0.51 H new ATOM 0 HG SER B 20 -3.243 -0.738 -6.869 1.00 0.60 H new ATOM 355 N LEU B 21 -2.696 -0.703 -2.565 1.00 0.46 N ATOM 356 CA LEU B 21 -1.690 -1.412 -1.777 1.00 0.48 C ATOM 357 C LEU B 21 -2.333 -2.132 -0.590 1.00 0.51 C ATOM 358 O LEU B 21 -2.041 -3.306 -0.334 1.00 0.56 O ATOM 359 CB LEU B 21 -0.611 -0.443 -1.286 1.00 0.46 C ATOM 360 CG LEU B 21 0.585 -0.249 -2.228 1.00 0.49 C ATOM 361 CD1 LEU B 21 0.131 0.171 -3.619 1.00 0.49 C ATOM 362 CD2 LEU B 21 1.543 0.779 -1.650 1.00 0.51 C ATOM 0 H LEU B 21 -2.556 0.306 -2.617 1.00 0.46 H new ATOM 0 HA LEU B 21 -1.224 -2.159 -2.420 1.00 0.48 H new ATOM 0 HB2 LEU B 21 -1.073 0.528 -1.110 1.00 0.46 H new ATOM 0 HB3 LEU B 21 -0.240 -0.798 -0.325 1.00 0.46 H new ATOM 0 HG LEU B 21 1.102 -1.204 -2.321 1.00 0.49 H new ATOM 0 HD11 LEU B 21 1.001 0.300 -4.262 1.00 0.49 H new ATOM 0 HD12 LEU B 21 -0.518 -0.598 -4.037 1.00 0.49 H new ATOM 0 HD13 LEU B 21 -0.416 1.112 -3.555 1.00 0.49 H new ATOM 0 HD21 LEU B 21 2.388 0.909 -2.326 1.00 0.51 H new ATOM 0 HD22 LEU B 21 1.026 1.731 -1.528 1.00 0.51 H new ATOM 0 HD23 LEU B 21 1.904 0.436 -0.680 1.00 0.51 H new ATOM 374 N ALA B 22 -3.226 -1.436 0.125 1.00 0.50 N ATOM 375 CA ALA B 22 -3.907 -2.042 1.265 1.00 0.54 C ATOM 376 C ALA B 22 -4.670 -3.284 0.834 1.00 0.58 C ATOM 377 O ALA B 22 -4.427 -4.355 1.354 1.00 0.62 O ATOM 378 CB ALA B 22 -4.849 -1.064 1.945 1.00 0.55 C ATOM 0 H ALA B 22 -3.488 -0.469 -0.065 1.00 0.50 H new ATOM 0 HA ALA B 22 -3.140 -2.325 1.986 1.00 0.54 H new ATOM 0 HB1 ALA B 22 -5.336 -1.554 2.788 1.00 0.55 H new ATOM 0 HB2 ALA B 22 -4.284 -0.203 2.303 1.00 0.55 H new ATOM 0 HB3 ALA B 22 -5.604 -0.732 1.233 1.00 0.55 H new ATOM 384 N ILE B 23 -5.567 -3.141 -0.137 1.00 0.58 N ATOM 385 CA ILE B 23 -6.341 -4.285 -0.643 1.00 0.63 C ATOM 386 C ILE B 23 -5.409 -5.395 -1.139 1.00 0.64 C ATOM 387 O ILE B 23 -5.681 -6.568 -0.927 1.00 0.69 O ATOM 388 CB ILE B 23 -7.307 -3.864 -1.777 1.00 0.66 C ATOM 389 CG1 ILE B 23 -8.215 -2.718 -1.315 1.00 0.66 C ATOM 390 CG2 ILE B 23 -8.149 -5.048 -2.239 1.00 0.73 C ATOM 391 CD1 ILE B 23 -9.060 -3.051 -0.100 1.00 0.73 C ATOM 0 H ILE B 23 -5.780 -2.253 -0.591 1.00 0.58 H new ATOM 0 HA ILE B 23 -6.936 -4.664 0.188 1.00 0.63 H new ATOM 0 HB ILE B 23 -6.708 -3.517 -2.619 1.00 0.66 H new ATOM 0 HG12 ILE B 23 -7.598 -1.848 -1.088 1.00 0.66 H new ATOM 0 HG13 ILE B 23 -8.874 -2.436 -2.137 1.00 0.66 H new ATOM 0 HG21 ILE B 23 -8.820 -4.728 -3.036 1.00 0.73 H new ATOM 0 HG22 ILE B 23 -7.495 -5.837 -2.610 1.00 0.73 H new ATOM 0 HG23 ILE B 23 -8.735 -5.427 -1.401 1.00 0.73 H new ATOM 0 HD11 ILE B 23 -9.674 -2.190 0.164 1.00 0.73 H new ATOM 0 HD12 ILE B 23 -9.705 -3.900 -0.327 1.00 0.73 H new ATOM 0 HD13 ILE B 23 -8.410 -3.303 0.738 1.00 0.73 H new ATOM 403 N LEU B 24 -4.293 -5.025 -1.769 1.00 0.62 N ATOM 404 CA LEU B 24 -3.326 -6.016 -2.246 1.00 0.64 C ATOM 405 C LEU B 24 -2.792 -6.852 -1.072 1.00 0.66 C ATOM 406 O LEU B 24 -2.717 -8.079 -1.150 1.00 0.71 O ATOM 407 CB LEU B 24 -2.167 -5.320 -2.967 1.00 0.62 C ATOM 408 CG LEU B 24 -1.117 -6.253 -3.573 1.00 0.69 C ATOM 409 CD1 LEU B 24 -1.729 -7.112 -4.670 1.00 0.78 C ATOM 410 CD2 LEU B 24 0.056 -5.450 -4.114 1.00 0.70 C ATOM 0 H LEU B 24 -4.037 -4.056 -1.960 1.00 0.62 H new ATOM 0 HA LEU B 24 -3.829 -6.681 -2.948 1.00 0.64 H new ATOM 0 HB2 LEU B 24 -2.577 -4.697 -3.762 1.00 0.62 H new ATOM 0 HB3 LEU B 24 -1.672 -4.652 -2.262 1.00 0.62 H new ATOM 0 HG LEU B 24 -0.751 -6.915 -2.788 1.00 0.69 H new ATOM 0 HD11 LEU B 24 -0.965 -7.768 -5.087 1.00 0.78 H new ATOM 0 HD12 LEU B 24 -2.536 -7.714 -4.253 1.00 0.78 H new ATOM 0 HD13 LEU B 24 -2.125 -6.470 -5.457 1.00 0.78 H new ATOM 0 HD21 LEU B 24 0.795 -6.128 -4.542 1.00 0.70 H new ATOM 0 HD22 LEU B 24 -0.297 -4.765 -4.885 1.00 0.70 H new ATOM 0 HD23 LEU B 24 0.512 -4.881 -3.304 1.00 0.70 H new ATOM 422 N VAL B 25 -2.442 -6.174 0.021 1.00 0.64 N ATOM 423 CA VAL B 25 -1.936 -6.845 1.227 1.00 0.69 C ATOM 424 C VAL B 25 -3.081 -7.490 2.031 1.00 0.72 C ATOM 425 O VAL B 25 -2.984 -8.630 2.485 1.00 0.78 O ATOM 426 CB VAL B 25 -1.189 -5.840 2.132 1.00 0.68 C ATOM 427 CG1 VAL B 25 -0.799 -6.473 3.461 1.00 0.75 C ATOM 428 CG2 VAL B 25 0.038 -5.293 1.419 1.00 0.67 C ATOM 0 H VAL B 25 -2.498 -5.159 0.100 1.00 0.64 H new ATOM 0 HA VAL B 25 -1.250 -7.627 0.901 1.00 0.69 H new ATOM 0 HB VAL B 25 -1.867 -5.013 2.345 1.00 0.68 H new ATOM 0 HG11 VAL B 25 -0.275 -5.739 4.074 1.00 0.75 H new ATOM 0 HG12 VAL B 25 -1.696 -6.807 3.982 1.00 0.75 H new ATOM 0 HG13 VAL B 25 -0.146 -7.327 3.280 1.00 0.75 H new ATOM 0 HG21 VAL B 25 0.553 -4.587 2.070 1.00 0.67 H new ATOM 0 HG22 VAL B 25 0.711 -6.114 1.171 1.00 0.67 H new ATOM 0 HG23 VAL B 25 -0.269 -4.786 0.504 1.00 0.67 H new ATOM 438 N PHE B 26 -4.146 -6.719 2.205 1.00 0.70 N ATOM 439 CA PHE B 26 -5.341 -7.118 2.953 1.00 0.74 C ATOM 440 C PHE B 26 -6.069 -8.305 2.310 1.00 0.76 C ATOM 441 O PHE B 26 -6.382 -9.291 2.974 1.00 0.83 O ATOM 442 CB PHE B 26 -6.288 -5.910 3.033 1.00 0.73 C ATOM 443 CG PHE B 26 -5.873 -4.857 4.034 1.00 0.73 C ATOM 444 CD1 PHE B 26 -4.541 -4.697 4.392 1.00 0.75 C ATOM 445 CD2 PHE B 26 -6.816 -4.020 4.608 1.00 0.83 C ATOM 446 CE1 PHE B 26 -4.161 -3.730 5.302 1.00 0.76 C ATOM 447 CE2 PHE B 26 -6.440 -3.050 5.519 1.00 0.87 C ATOM 448 CZ PHE B 26 -5.113 -2.906 5.867 1.00 0.80 C ATOM 0 H PHE B 26 -4.209 -5.775 1.823 1.00 0.70 H new ATOM 0 HA PHE B 26 -5.029 -7.440 3.947 1.00 0.74 H new ATOM 0 HB2 PHE B 26 -6.355 -5.450 2.047 1.00 0.73 H new ATOM 0 HB3 PHE B 26 -7.287 -6.263 3.289 1.00 0.73 H new ATOM 0 HD1 PHE B 26 -3.791 -5.338 3.952 1.00 0.75 H new ATOM 0 HD2 PHE B 26 -7.857 -4.126 4.341 1.00 0.83 H new ATOM 0 HE1 PHE B 26 -3.121 -3.619 5.571 1.00 0.76 H new ATOM 0 HE2 PHE B 26 -7.186 -2.405 5.958 1.00 0.87 H new ATOM 0 HZ PHE B 26 -4.820 -2.150 6.580 1.00 0.80 H new