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 99:sc= 1.26 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.407 12.359 -4.678 1.00 0.26 N ATOM 214 CA ILE B 12 -6.992 11.120 -5.191 1.00 0.23 C ATOM 215 C ILE B 12 -5.899 10.090 -5.535 1.00 0.22 C ATOM 216 O ILE B 12 -6.069 8.895 -5.284 1.00 0.22 O ATOM 217 CB ILE B 12 -7.920 11.408 -6.411 1.00 0.28 C ATOM 218 CG1 ILE B 12 -8.887 10.238 -6.678 1.00 0.32 C ATOM 219 CG2 ILE B 12 -7.117 11.739 -7.664 1.00 0.34 C ATOM 220 CD1 ILE B 12 -8.276 9.049 -7.394 1.00 0.37 C ATOM 0 HA ILE B 12 -7.609 10.684 -4.405 1.00 0.23 H new ATOM 0 HB ILE B 12 -8.516 12.284 -6.154 1.00 0.28 H new ATOM 0 HG12 ILE B 12 -9.294 9.899 -5.725 1.00 0.32 H new ATOM 0 HG13 ILE B 12 -9.725 10.607 -7.269 1.00 0.32 H new ATOM 0 HG21 ILE B 12 -7.799 11.933 -8.492 1.00 0.34 H new ATOM 0 HG22 ILE B 12 -6.506 12.623 -7.482 1.00 0.34 H new ATOM 0 HG23 ILE B 12 -6.471 10.897 -7.915 1.00 0.34 H new ATOM 0 HD11 ILE B 12 -9.035 8.280 -7.535 1.00 0.37 H new ATOM 0 HD12 ILE B 12 -7.895 9.365 -8.365 1.00 0.37 H new ATOM 0 HD13 ILE B 12 -7.458 8.646 -6.797 1.00 0.37 H new ATOM 232 N ILE B 13 -4.775 10.558 -6.089 1.00 0.25 N ATOM 233 CA ILE B 13 -3.663 9.672 -6.452 1.00 0.27 C ATOM 234 C ILE B 13 -3.149 8.884 -5.232 1.00 0.23 C ATOM 235 O ILE B 13 -3.235 7.656 -5.210 1.00 0.23 O ATOM 236 CB ILE B 13 -2.489 10.444 -7.114 1.00 0.34 C ATOM 237 CG1 ILE B 13 -2.932 11.121 -8.418 1.00 0.39 C ATOM 238 CG2 ILE B 13 -1.317 9.513 -7.381 1.00 0.40 C ATOM 239 CD1 ILE B 13 -3.590 12.471 -8.220 1.00 0.44 C ATOM 0 H ILE B 13 -4.611 11.543 -6.296 1.00 0.25 H new ATOM 0 HA ILE B 13 -4.059 8.968 -7.184 1.00 0.27 H new ATOM 0 HB ILE B 13 -2.171 11.220 -6.418 1.00 0.34 H new ATOM 0 HG12 ILE B 13 -2.063 11.243 -9.065 1.00 0.39 H new ATOM 0 HG13 ILE B 13 -3.627 10.463 -8.939 1.00 0.39 H new ATOM 0 HG21 ILE B 13 -0.505 10.074 -7.845 1.00 0.40 H new ATOM 0 HG22 ILE B 13 -0.971 9.085 -6.440 1.00 0.40 H new ATOM 0 HG23 ILE B 13 -1.633 8.712 -8.050 1.00 0.40 H new ATOM 0 HD11 ILE B 13 -3.874 12.883 -9.188 1.00 0.44 H new ATOM 0 HD12 ILE B 13 -4.479 12.355 -7.600 1.00 0.44 H new ATOM 0 HD13 ILE B 13 -2.891 13.148 -7.728 1.00 0.44 H new ATOM 251 N PRO B 14 -2.625 9.560 -4.180 1.00 0.24 N ATOM 252 CA PRO B 14 -2.140 8.870 -2.979 1.00 0.25 C ATOM 253 C PRO B 14 -3.215 7.967 -2.367 1.00 0.21 C ATOM 254 O PRO B 14 -2.928 6.855 -1.928 1.00 0.22 O ATOM 255 CB PRO B 14 -1.773 10.007 -2.013 1.00 0.31 C ATOM 256 CG PRO B 14 -2.411 11.231 -2.578 1.00 0.31 C ATOM 257 CD PRO B 14 -2.475 11.019 -4.062 1.00 0.29 C ATOM 0 HA PRO B 14 -1.299 8.213 -3.201 1.00 0.25 H new ATOM 0 HB2 PRO B 14 -2.140 9.802 -1.007 1.00 0.31 H new ATOM 0 HB3 PRO B 14 -0.692 10.126 -1.940 1.00 0.31 H new ATOM 0 HG2 PRO B 14 -3.408 11.379 -2.162 1.00 0.31 H new ATOM 0 HG3 PRO B 14 -1.830 12.121 -2.336 1.00 0.31 H new ATOM 0 HD2 PRO B 14 -3.316 11.549 -4.510 1.00 0.29 H new ATOM 0 HD3 PRO B 14 -1.573 11.374 -4.560 1.00 0.29 H new ATOM 265 N CYS B 15 -4.459 8.450 -2.365 1.00 0.20 N ATOM 266 CA CYS B 15 -5.583 7.685 -1.826 1.00 0.20 C ATOM 267 C CYS B 15 -5.772 6.362 -2.574 1.00 0.18 C ATOM 268 O CYS B 15 -5.874 5.303 -1.950 1.00 0.20 O ATOM 269 CB CYS B 15 -6.873 8.505 -1.899 1.00 0.24 C ATOM 270 SG CYS B 15 -8.330 7.658 -1.236 1.00 0.35 S ATOM 0 H CYS B 15 -4.713 9.368 -2.731 1.00 0.20 H new ATOM 0 HA CYS B 15 -5.355 7.460 -0.784 1.00 0.20 H new ATOM 0 HB2 CYS B 15 -6.729 9.437 -1.353 1.00 0.24 H new ATOM 0 HB3 CYS B 15 -7.063 8.771 -2.939 1.00 0.24 H new ATOM 0 HG CYS B 15 -9.368 8.434 -1.341 1.00 0.35 H new ATOM 276 N VAL B 16 -5.812 6.414 -3.909 1.00 0.19 N ATOM 277 CA VAL B 16 -5.985 5.198 -4.699 1.00 0.20 C ATOM 278 C VAL B 16 -4.773 4.268 -4.553 1.00 0.21 C ATOM 279 O VAL B 16 -4.939 3.057 -4.408 1.00 0.24 O ATOM 280 CB VAL B 16 -6.290 5.488 -6.193 1.00 0.25 C ATOM 281 CG1 VAL B 16 -5.092 6.071 -6.917 1.00 0.30 C ATOM 282 CG2 VAL B 16 -6.779 4.228 -6.893 1.00 0.32 C ATOM 0 H VAL B 16 -5.728 7.271 -4.455 1.00 0.19 H new ATOM 0 HA VAL B 16 -6.861 4.689 -4.297 1.00 0.20 H new ATOM 0 HB VAL B 16 -7.081 6.237 -6.223 1.00 0.25 H new ATOM 0 HG11 VAL B 16 -5.352 6.258 -7.959 1.00 0.30 H new ATOM 0 HG12 VAL B 16 -4.801 7.008 -6.442 1.00 0.30 H new ATOM 0 HG13 VAL B 16 -4.261 5.367 -6.871 1.00 0.30 H new ATOM 0 HG21 VAL B 16 -6.988 4.451 -7.939 1.00 0.32 H new ATOM 0 HG22 VAL B 16 -6.011 3.457 -6.832 1.00 0.32 H new ATOM 0 HG23 VAL B 16 -7.689 3.873 -6.409 1.00 0.32 H new ATOM 292 N LEU B 17 -3.557 4.833 -4.555 1.00 0.21 N ATOM 293 CA LEU B 17 -2.346 4.028 -4.390 1.00 0.24 C ATOM 294 C LEU B 17 -2.373 3.284 -3.054 1.00 0.23 C ATOM 295 O LEU B 17 -2.222 2.063 -3.017 1.00 0.26 O ATOM 296 CB LEU B 17 -1.106 4.915 -4.464 1.00 0.27 C ATOM 297 CG LEU B 17 -1.016 5.793 -5.709 1.00 0.29 C ATOM 298 CD1 LEU B 17 0.262 6.610 -5.688 1.00 0.37 C ATOM 299 CD2 LEU B 17 -1.102 4.945 -6.969 1.00 0.36 C ATOM 0 H LEU B 17 -3.390 5.833 -4.668 1.00 0.21 H new ATOM 0 HA LEU B 17 -2.309 3.297 -5.198 1.00 0.24 H new ATOM 0 HB2 LEU B 17 -1.083 5.556 -3.583 1.00 0.27 H new ATOM 0 HB3 LEU B 17 -0.221 4.281 -4.420 1.00 0.27 H new ATOM 0 HG LEU B 17 -1.860 6.483 -5.711 1.00 0.29 H new ATOM 0 HD11 LEU B 17 0.312 7.231 -6.582 1.00 0.37 H new ATOM 0 HD12 LEU B 17 0.272 7.247 -4.803 1.00 0.37 H new ATOM 0 HD13 LEU B 17 1.122 5.940 -5.663 1.00 0.37 H new ATOM 0 HD21 LEU B 17 -1.036 5.589 -7.846 1.00 0.36 H new ATOM 0 HD22 LEU B 17 -0.281 4.229 -6.982 1.00 0.36 H new ATOM 0 HD23 LEU B 17 -2.051 4.409 -6.983 1.00 0.36 H new ATOM 311 N ILE B 18 -2.593 4.022 -1.962 1.00 0.22 N ATOM 312 CA ILE B 18 -2.665 3.421 -0.631 1.00 0.25 C ATOM 313 C ILE B 18 -3.791 2.388 -0.568 1.00 0.25 C ATOM 314 O ILE B 18 -3.609 1.294 -0.032 1.00 0.27 O ATOM 315 CB ILE B 18 -2.879 4.495 0.459 1.00 0.29 C ATOM 316 CG1 ILE B 18 -1.702 5.474 0.473 1.00 0.32 C ATOM 317 CG2 ILE B 18 -3.063 3.854 1.829 1.00 0.37 C ATOM 318 CD1 ILE B 18 -0.374 4.837 0.831 1.00 0.41 C ATOM 0 H ILE B 18 -2.724 5.034 -1.975 1.00 0.22 H new ATOM 0 HA ILE B 18 -1.713 2.924 -0.442 1.00 0.25 H new ATOM 0 HB ILE B 18 -3.789 5.046 0.224 1.00 0.29 H new ATOM 0 HG12 ILE B 18 -1.617 5.938 -0.510 1.00 0.32 H new ATOM 0 HG13 ILE B 18 -1.914 6.271 1.185 1.00 0.32 H new ATOM 0 HG21 ILE B 18 -3.212 4.632 2.578 1.00 0.37 H new ATOM 0 HG22 ILE B 18 -3.933 3.198 1.810 1.00 0.37 H new ATOM 0 HG23 ILE B 18 -2.176 3.273 2.081 1.00 0.37 H new ATOM 0 HD11 ILE B 18 0.408 5.596 0.819 1.00 0.41 H new ATOM 0 HD12 ILE B 18 -0.438 4.397 1.826 1.00 0.41 H new ATOM 0 HD13 ILE B 18 -0.136 4.059 0.105 1.00 0.41 H new ATOM 330 N THR B 19 -4.945 2.726 -1.148 1.00 0.24 N ATOM 331 CA THR B 19 -6.082 1.803 -1.177 1.00 0.26 C ATOM 332 C THR B 19 -5.702 0.521 -1.924 1.00 0.26 C ATOM 333 O THR B 19 -5.956 -0.584 -1.443 1.00 0.29 O ATOM 334 CB THR B 19 -7.323 2.437 -1.850 1.00 0.27 C ATOM 335 OG1 THR B 19 -7.686 3.652 -1.176 1.00 0.28 O ATOM 336 CG2 THR B 19 -8.506 1.480 -1.832 1.00 0.32 C ATOM 0 H THR B 19 -5.116 3.624 -1.600 1.00 0.24 H new ATOM 0 HA THR B 19 -6.337 1.571 -0.143 1.00 0.26 H new ATOM 0 HB THR B 19 -7.065 2.655 -2.886 1.00 0.27 H new ATOM 0 HG1 THR B 19 -7.336 4.420 -1.674 1.00 0.28 H new ATOM 0 HG21 THR B 19 -9.363 1.952 -2.311 1.00 0.32 H new ATOM 0 HG22 THR B 19 -8.245 0.569 -2.371 1.00 0.32 H new ATOM 0 HG23 THR B 19 -8.758 1.232 -0.801 1.00 0.32 H new ATOM 344 N SER B 20 -5.067 0.680 -3.088 1.00 0.25 N ATOM 345 CA SER B 20 -4.620 -0.460 -3.898 1.00 0.26 C ATOM 346 C SER B 20 -3.647 -1.340 -3.111 1.00 0.27 C ATOM 347 O SER B 20 -3.838 -2.553 -3.009 1.00 0.29 O ATOM 348 CB SER B 20 -3.952 0.029 -5.189 1.00 0.30 C ATOM 349 OG SER B 20 -3.503 -1.057 -5.983 1.00 0.34 O ATOM 0 H SER B 20 -4.849 1.590 -3.493 1.00 0.25 H new ATOM 0 HA SER B 20 -5.497 -1.055 -4.154 1.00 0.26 H new ATOM 0 HB2 SER B 20 -4.658 0.632 -5.760 1.00 0.30 H new ATOM 0 HB3 SER B 20 -3.109 0.674 -4.942 1.00 0.30 H new ATOM 0 HG SER B 20 -3.083 -0.714 -6.799 1.00 0.34 H new ATOM 355 N LEU B 21 -2.610 -0.721 -2.538 1.00 0.26 N ATOM 356 CA LEU B 21 -1.624 -1.449 -1.744 1.00 0.30 C ATOM 357 C LEU B 21 -2.292 -2.166 -0.568 1.00 0.29 C ATOM 358 O LEU B 21 -2.013 -3.342 -0.304 1.00 0.32 O ATOM 359 CB LEU B 21 -0.556 -0.487 -1.226 1.00 0.34 C ATOM 360 CG LEU B 21 0.103 0.377 -2.300 1.00 0.37 C ATOM 361 CD1 LEU B 21 1.119 1.318 -1.677 1.00 0.47 C ATOM 362 CD2 LEU B 21 0.749 -0.496 -3.365 1.00 0.43 C ATOM 0 H LEU B 21 -2.435 0.281 -2.611 1.00 0.26 H new ATOM 0 HA LEU B 21 -1.156 -2.197 -2.383 1.00 0.30 H new ATOM 0 HB2 LEU B 21 -1.007 0.167 -0.480 1.00 0.34 H new ATOM 0 HB3 LEU B 21 0.217 -1.064 -0.719 1.00 0.34 H new ATOM 0 HG LEU B 21 -0.667 0.981 -2.780 1.00 0.37 H new ATOM 0 HD11 LEU B 21 1.578 1.926 -2.457 1.00 0.47 H new ATOM 0 HD12 LEU B 21 0.620 1.967 -0.958 1.00 0.47 H new ATOM 0 HD13 LEU B 21 1.889 0.737 -1.169 1.00 0.47 H new ATOM 0 HD21 LEU B 21 1.213 0.137 -4.122 1.00 0.43 H new ATOM 0 HD22 LEU B 21 1.508 -1.129 -2.905 1.00 0.43 H new ATOM 0 HD23 LEU B 21 -0.011 -1.122 -3.832 1.00 0.43 H new ATOM 374 N ALA B 22 -3.192 -1.460 0.127 1.00 0.29 N ATOM 375 CA ALA B 22 -3.902 -2.051 1.256 1.00 0.31 C ATOM 376 C ALA B 22 -4.680 -3.279 0.819 1.00 0.30 C ATOM 377 O ALA B 22 -4.472 -4.347 1.355 1.00 0.32 O ATOM 378 CB ALA B 22 -4.836 -1.052 1.919 1.00 0.35 C ATOM 0 H ALA B 22 -3.440 -0.491 -0.073 1.00 0.29 H new ATOM 0 HA ALA B 22 -3.152 -2.348 1.989 1.00 0.31 H new ATOM 0 HB1 ALA B 22 -5.346 -1.530 2.755 1.00 0.35 H new ATOM 0 HB2 ALA B 22 -4.260 -0.202 2.284 1.00 0.35 H new ATOM 0 HB3 ALA B 22 -5.573 -0.706 1.194 1.00 0.35 H new ATOM 384 N ILE B 23 -5.552 -3.130 -0.174 1.00 0.29 N ATOM 385 CA ILE B 23 -6.336 -4.268 -0.679 1.00 0.30 C ATOM 386 C ILE B 23 -5.411 -5.397 -1.153 1.00 0.29 C ATOM 387 O ILE B 23 -5.705 -6.565 -0.942 1.00 0.31 O ATOM 388 CB ILE B 23 -7.283 -3.852 -1.830 1.00 0.33 C ATOM 389 CG1 ILE B 23 -8.164 -2.670 -1.405 1.00 0.37 C ATOM 390 CG2 ILE B 23 -8.154 -5.023 -2.265 1.00 0.38 C ATOM 391 CD1 ILE B 23 -9.027 -2.952 -0.194 1.00 0.44 C ATOM 0 H ILE B 23 -5.737 -2.245 -0.645 1.00 0.29 H new ATOM 0 HA ILE B 23 -6.947 -4.626 0.149 1.00 0.30 H new ATOM 0 HB ILE B 23 -6.668 -3.544 -2.676 1.00 0.33 H new ATOM 0 HG12 ILE B 23 -7.526 -1.812 -1.192 1.00 0.37 H new ATOM 0 HG13 ILE B 23 -8.807 -2.390 -2.240 1.00 0.37 H new ATOM 0 HG21 ILE B 23 -8.811 -4.706 -3.075 1.00 0.38 H new ATOM 0 HG22 ILE B 23 -7.520 -5.840 -2.610 1.00 0.38 H new ATOM 0 HG23 ILE B 23 -8.755 -5.362 -1.421 1.00 0.38 H new ATOM 0 HD11 ILE B 23 -9.620 -2.069 0.044 1.00 0.44 H new ATOM 0 HD12 ILE B 23 -9.692 -3.789 -0.408 1.00 0.44 H new ATOM 0 HD13 ILE B 23 -8.391 -3.202 0.656 1.00 0.44 H new ATOM 403 N LEU B 24 -4.282 -5.045 -1.766 1.00 0.29 N ATOM 404 CA LEU B 24 -3.321 -6.051 -2.223 1.00 0.32 C ATOM 405 C LEU B 24 -2.821 -6.889 -1.036 1.00 0.33 C ATOM 406 O LEU B 24 -2.774 -8.117 -1.103 1.00 0.36 O ATOM 407 CB LEU B 24 -2.140 -5.376 -2.926 1.00 0.34 C ATOM 408 CG LEU B 24 -1.101 -6.327 -3.524 1.00 0.40 C ATOM 409 CD1 LEU B 24 -1.718 -7.167 -4.633 1.00 0.49 C ATOM 410 CD2 LEU B 24 0.095 -5.546 -4.046 1.00 0.47 C ATOM 0 H LEU B 24 -4.011 -4.081 -1.957 1.00 0.29 H new ATOM 0 HA LEU B 24 -3.820 -6.711 -2.932 1.00 0.32 H new ATOM 0 HB2 LEU B 24 -2.528 -4.741 -3.723 1.00 0.34 H new ATOM 0 HB3 LEU B 24 -1.640 -4.721 -2.212 1.00 0.34 H new ATOM 0 HG LEU B 24 -0.757 -7.000 -2.738 1.00 0.40 H new ATOM 0 HD11 LEU B 24 -0.963 -7.837 -5.045 1.00 0.49 H new ATOM 0 HD12 LEU B 24 -2.542 -7.755 -4.229 1.00 0.49 H new ATOM 0 HD13 LEU B 24 -2.091 -6.512 -5.421 1.00 0.49 H new ATOM 0 HD21 LEU B 24 0.825 -6.237 -4.468 1.00 0.47 H new ATOM 0 HD22 LEU B 24 -0.234 -4.850 -4.817 1.00 0.47 H new ATOM 0 HD23 LEU B 24 0.552 -4.991 -3.227 1.00 0.47 H new ATOM 422 N VAL B 25 -2.468 -6.210 0.055 1.00 0.32 N ATOM 423 CA VAL B 25 -1.994 -6.880 1.273 1.00 0.36 C ATOM 424 C VAL B 25 -3.161 -7.496 2.064 1.00 0.35 C ATOM 425 O VAL B 25 -3.096 -8.636 2.517 1.00 0.37 O ATOM 426 CB VAL B 25 -1.242 -5.881 2.183 1.00 0.40 C ATOM 427 CG1 VAL B 25 -0.881 -6.512 3.520 1.00 0.44 C ATOM 428 CG2 VAL B 25 0.004 -5.360 1.483 1.00 0.43 C ATOM 0 H VAL B 25 -2.500 -5.193 0.124 1.00 0.32 H new ATOM 0 HA VAL B 25 -1.318 -7.677 0.963 1.00 0.36 H new ATOM 0 HB VAL B 25 -1.908 -5.042 2.382 1.00 0.40 H new ATOM 0 HG11 VAL B 25 -0.354 -5.783 4.136 1.00 0.44 H new ATOM 0 HG12 VAL B 25 -1.791 -6.828 4.031 1.00 0.44 H new ATOM 0 HG13 VAL B 25 -0.240 -7.377 3.353 1.00 0.44 H new ATOM 0 HG21 VAL B 25 0.522 -4.658 2.137 1.00 0.43 H new ATOM 0 HG22 VAL B 25 0.666 -6.194 1.249 1.00 0.43 H new ATOM 0 HG23 VAL B 25 -0.282 -4.854 0.561 1.00 0.43 H new ATOM 438 N PHE B 26 -4.211 -6.703 2.225 1.00 0.34 N ATOM 439 CA PHE B 26 -5.423 -7.080 2.959 1.00 0.37 C ATOM 440 C PHE B 26 -6.156 -8.257 2.306 1.00 0.36 C ATOM 441 O PHE B 26 -6.459 -9.256 2.955 1.00 0.38 O ATOM 442 CB PHE B 26 -6.354 -5.859 3.022 1.00 0.38 C ATOM 443 CG PHE B 26 -5.938 -4.810 4.027 1.00 0.42 C ATOM 444 CD1 PHE B 26 -4.609 -4.675 4.409 1.00 0.49 C ATOM 445 CD2 PHE B 26 -6.875 -3.954 4.583 1.00 0.58 C ATOM 446 CE1 PHE B 26 -4.227 -3.715 5.323 1.00 0.54 C ATOM 447 CE2 PHE B 26 -6.497 -2.991 5.498 1.00 0.66 C ATOM 448 CZ PHE B 26 -5.172 -2.871 5.870 1.00 0.57 C ATOM 0 H PHE B 26 -4.250 -5.758 1.843 1.00 0.34 H new ATOM 0 HA PHE B 26 -5.132 -7.400 3.959 1.00 0.37 H new ATOM 0 HB2 PHE B 26 -6.400 -5.401 2.034 1.00 0.38 H new ATOM 0 HB3 PHE B 26 -7.362 -6.197 3.264 1.00 0.38 H new ATOM 0 HD1 PHE B 26 -3.864 -5.331 3.984 1.00 0.49 H new ATOM 0 HD2 PHE B 26 -7.913 -4.041 4.298 1.00 0.58 H new ATOM 0 HE1 PHE B 26 -3.190 -3.624 5.610 1.00 0.54 H new ATOM 0 HE2 PHE B 26 -7.238 -2.331 5.923 1.00 0.66 H new ATOM 0 HZ PHE B 26 -4.877 -2.119 6.587 1.00 0.57 H new