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 76:sc= 1.26 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.508 12.243 -4.677 1.00 0.40 N ATOM 214 CA ILE B 12 -7.026 11.000 -5.214 1.00 0.46 C ATOM 215 C ILE B 12 -5.898 9.999 -5.510 1.00 0.41 C ATOM 216 O ILE B 12 -6.011 8.815 -5.189 1.00 0.42 O ATOM 217 CB ILE B 12 -7.852 11.290 -6.487 1.00 0.54 C ATOM 218 CG1 ILE B 12 -9.285 11.689 -6.116 1.00 0.64 C ATOM 219 CG2 ILE B 12 -7.847 10.109 -7.430 1.00 0.59 C ATOM 220 CD1 ILE B 12 -10.026 10.639 -5.313 1.00 0.71 C ATOM 0 HA ILE B 12 -7.672 10.543 -4.464 1.00 0.46 H new ATOM 0 HB ILE B 12 -7.384 12.125 -7.008 1.00 0.54 H new ATOM 0 HG12 ILE B 12 -9.257 12.617 -5.544 1.00 0.64 H new ATOM 0 HG13 ILE B 12 -9.843 11.894 -7.030 1.00 0.64 H new ATOM 0 HG21 ILE B 12 -8.437 10.347 -8.315 1.00 0.59 H new ATOM 0 HG22 ILE B 12 -6.822 9.885 -7.727 1.00 0.59 H new ATOM 0 HG23 ILE B 12 -8.278 9.242 -6.929 1.00 0.59 H new ATOM 0 HD11 ILE B 12 -11.032 10.995 -5.089 1.00 0.71 H new ATOM 0 HD12 ILE B 12 -10.087 9.716 -5.890 1.00 0.71 H new ATOM 0 HD13 ILE B 12 -9.493 10.450 -4.381 1.00 0.71 H new ATOM 232 N ILE B 13 -4.810 10.484 -6.117 1.00 0.40 N ATOM 233 CA ILE B 13 -3.661 9.636 -6.455 1.00 0.39 C ATOM 234 C ILE B 13 -3.124 8.880 -5.224 1.00 0.36 C ATOM 235 O ILE B 13 -3.174 7.652 -5.189 1.00 0.36 O ATOM 236 CB ILE B 13 -2.531 10.461 -7.111 1.00 0.44 C ATOM 237 CG1 ILE B 13 -3.045 11.151 -8.379 1.00 0.53 C ATOM 238 CG2 ILE B 13 -1.338 9.573 -7.427 1.00 0.47 C ATOM 239 CD1 ILE B 13 -2.031 12.070 -9.028 1.00 0.62 C ATOM 0 H ILE B 13 -4.700 11.462 -6.385 1.00 0.40 H new ATOM 0 HA ILE B 13 -4.014 8.897 -7.174 1.00 0.39 H new ATOM 0 HB ILE B 13 -2.207 11.229 -6.409 1.00 0.44 H new ATOM 0 HG12 ILE B 13 -3.345 10.390 -9.099 1.00 0.53 H new ATOM 0 HG13 ILE B 13 -3.937 11.726 -8.132 1.00 0.53 H new ATOM 0 HG21 ILE B 13 -0.552 10.171 -7.888 1.00 0.47 H new ATOM 0 HG22 ILE B 13 -0.962 9.128 -6.506 1.00 0.47 H new ATOM 0 HG23 ILE B 13 -1.644 8.783 -8.113 1.00 0.47 H new ATOM 0 HD11 ILE B 13 -2.467 12.522 -9.919 1.00 0.62 H new ATOM 0 HD12 ILE B 13 -1.748 12.854 -8.325 1.00 0.62 H new ATOM 0 HD13 ILE B 13 -1.147 11.497 -9.307 1.00 0.62 H new ATOM 251 N PRO B 14 -2.625 9.581 -4.177 1.00 0.35 N ATOM 252 CA PRO B 14 -2.127 8.913 -2.967 1.00 0.37 C ATOM 253 C PRO B 14 -3.188 7.995 -2.348 1.00 0.37 C ATOM 254 O PRO B 14 -2.881 6.889 -1.903 1.00 0.41 O ATOM 255 CB PRO B 14 -1.787 10.069 -2.014 1.00 0.40 C ATOM 256 CG PRO B 14 -2.460 11.270 -2.588 1.00 0.39 C ATOM 257 CD PRO B 14 -2.517 11.044 -4.071 1.00 0.38 C ATOM 0 HA PRO B 14 -1.272 8.271 -3.179 1.00 0.37 H new ATOM 0 HB2 PRO B 14 -2.144 9.864 -1.005 1.00 0.40 H new ATOM 0 HB3 PRO B 14 -0.709 10.218 -1.946 1.00 0.40 H new ATOM 0 HG2 PRO B 14 -3.461 11.392 -2.173 1.00 0.39 H new ATOM 0 HG3 PRO B 14 -1.905 12.178 -2.353 1.00 0.39 H new ATOM 0 HD2 PRO B 14 -3.372 11.546 -4.523 1.00 0.38 H new ATOM 0 HD3 PRO B 14 -1.625 11.420 -4.572 1.00 0.38 H new ATOM 265 N CYS B 15 -4.442 8.460 -2.350 1.00 0.38 N ATOM 266 CA CYS B 15 -5.558 7.682 -1.809 1.00 0.42 C ATOM 267 C CYS B 15 -5.737 6.360 -2.563 1.00 0.42 C ATOM 268 O CYS B 15 -5.813 5.297 -1.945 1.00 0.45 O ATOM 269 CB CYS B 15 -6.857 8.491 -1.870 1.00 0.46 C ATOM 270 SG CYS B 15 -8.315 7.596 -1.286 1.00 0.58 S ATOM 0 H CYS B 15 -4.708 9.372 -2.721 1.00 0.38 H new ATOM 0 HA CYS B 15 -5.324 7.455 -0.769 1.00 0.42 H new ATOM 0 HB2 CYS B 15 -6.737 9.396 -1.274 1.00 0.46 H new ATOM 0 HB3 CYS B 15 -7.027 8.808 -2.899 1.00 0.46 H new ATOM 0 HG CYS B 15 -9.360 8.364 -1.375 1.00 0.58 H new ATOM 276 N VAL B 16 -5.801 6.420 -3.897 1.00 0.40 N ATOM 277 CA VAL B 16 -5.968 5.207 -4.696 1.00 0.41 C ATOM 278 C VAL B 16 -4.753 4.279 -4.556 1.00 0.38 C ATOM 279 O VAL B 16 -4.916 3.067 -4.414 1.00 0.39 O ATOM 280 CB VAL B 16 -6.270 5.506 -6.189 1.00 0.45 C ATOM 281 CG1 VAL B 16 -5.078 6.113 -6.903 1.00 0.44 C ATOM 282 CG2 VAL B 16 -6.736 4.245 -6.904 1.00 0.50 C ATOM 0 H VAL B 16 -5.741 7.283 -4.438 1.00 0.40 H new ATOM 0 HA VAL B 16 -6.843 4.693 -4.297 1.00 0.41 H new ATOM 0 HB VAL B 16 -7.072 6.244 -6.214 1.00 0.45 H new ATOM 0 HG11 VAL B 16 -5.337 6.305 -7.944 1.00 0.44 H new ATOM 0 HG12 VAL B 16 -4.802 7.050 -6.419 1.00 0.44 H new ATOM 0 HG13 VAL B 16 -4.237 5.421 -6.860 1.00 0.44 H new ATOM 0 HG21 VAL B 16 -6.943 4.475 -7.949 1.00 0.50 H new ATOM 0 HG22 VAL B 16 -5.957 3.485 -6.847 1.00 0.50 H new ATOM 0 HG23 VAL B 16 -7.643 3.871 -6.428 1.00 0.50 H new ATOM 292 N LEU B 17 -3.535 4.842 -4.565 1.00 0.37 N ATOM 293 CA LEU B 17 -2.327 4.034 -4.407 1.00 0.38 C ATOM 294 C LEU B 17 -2.342 3.300 -3.065 1.00 0.39 C ATOM 295 O LEU B 17 -2.166 2.084 -3.015 1.00 0.41 O ATOM 296 CB LEU B 17 -1.084 4.915 -4.500 1.00 0.42 C ATOM 297 CG LEU B 17 -1.005 5.783 -5.753 1.00 0.45 C ATOM 298 CD1 LEU B 17 0.268 6.609 -5.743 1.00 0.53 C ATOM 299 CD2 LEU B 17 -1.091 4.925 -7.005 1.00 0.49 C ATOM 0 H LEU B 17 -3.366 5.841 -4.679 1.00 0.37 H new ATOM 0 HA LEU B 17 -2.302 3.297 -5.210 1.00 0.38 H new ATOM 0 HB2 LEU B 17 -1.049 5.563 -3.624 1.00 0.42 H new ATOM 0 HB3 LEU B 17 -0.201 4.278 -4.461 1.00 0.42 H new ATOM 0 HG LEU B 17 -1.854 6.467 -5.758 1.00 0.45 H new ATOM 0 HD11 LEU B 17 0.310 7.223 -6.643 1.00 0.53 H new ATOM 0 HD12 LEU B 17 0.277 7.253 -4.864 1.00 0.53 H new ATOM 0 HD13 LEU B 17 1.132 5.945 -5.716 1.00 0.53 H new ATOM 0 HD21 LEU B 17 -1.033 5.562 -7.887 1.00 0.49 H new ATOM 0 HD22 LEU B 17 -0.265 4.214 -7.016 1.00 0.49 H new ATOM 0 HD23 LEU B 17 -2.037 4.383 -7.010 1.00 0.49 H new ATOM 311 N ILE B 18 -2.582 4.043 -1.981 1.00 0.41 N ATOM 312 CA ILE B 18 -2.646 3.451 -0.644 1.00 0.46 C ATOM 313 C ILE B 18 -3.756 2.399 -0.570 1.00 0.47 C ATOM 314 O ILE B 18 -3.551 1.306 -0.041 1.00 0.50 O ATOM 315 CB ILE B 18 -2.862 4.523 0.442 1.00 0.51 C ATOM 316 CG1 ILE B 18 -1.627 5.422 0.528 1.00 0.54 C ATOM 317 CG2 ILE B 18 -3.151 3.878 1.795 1.00 0.60 C ATOM 318 CD1 ILE B 18 -1.746 6.521 1.555 1.00 0.60 C ATOM 0 H ILE B 18 -2.734 5.051 -2.004 1.00 0.41 H new ATOM 0 HA ILE B 18 -1.687 2.969 -0.457 1.00 0.46 H new ATOM 0 HB ILE B 18 -3.727 5.128 0.171 1.00 0.51 H new ATOM 0 HG12 ILE B 18 -0.758 4.808 0.765 1.00 0.54 H new ATOM 0 HG13 ILE B 18 -1.445 5.869 -0.450 1.00 0.54 H new ATOM 0 HG21 ILE B 18 -3.300 4.655 2.544 1.00 0.60 H new ATOM 0 HG22 ILE B 18 -4.051 3.267 1.722 1.00 0.60 H new ATOM 0 HG23 ILE B 18 -2.309 3.250 2.086 1.00 0.60 H new ATOM 0 HD11 ILE B 18 -0.833 7.116 1.558 1.00 0.60 H new ATOM 0 HD12 ILE B 18 -2.595 7.159 1.308 1.00 0.60 H new ATOM 0 HD13 ILE B 18 -1.897 6.082 2.541 1.00 0.60 H new ATOM 330 N THR B 19 -4.922 2.726 -1.131 1.00 0.45 N ATOM 331 CA THR B 19 -6.055 1.796 -1.151 1.00 0.48 C ATOM 332 C THR B 19 -5.689 0.517 -1.906 1.00 0.45 C ATOM 333 O THR B 19 -5.963 -0.590 -1.440 1.00 0.49 O ATOM 334 CB THR B 19 -7.304 2.429 -1.806 1.00 0.50 C ATOM 335 OG1 THR B 19 -7.658 3.640 -1.127 1.00 0.52 O ATOM 336 CG2 THR B 19 -8.487 1.471 -1.773 1.00 0.58 C ATOM 0 H THR B 19 -5.107 3.625 -1.576 1.00 0.45 H new ATOM 0 HA THR B 19 -6.289 1.558 -0.114 1.00 0.48 H new ATOM 0 HB THR B 19 -7.060 2.648 -2.845 1.00 0.50 H new ATOM 0 HG1 THR B 19 -7.039 4.354 -1.387 1.00 0.52 H new ATOM 0 HG21 THR B 19 -9.351 1.943 -2.241 1.00 0.58 H new ATOM 0 HG22 THR B 19 -8.233 0.561 -2.316 1.00 0.58 H new ATOM 0 HG23 THR B 19 -8.725 1.222 -0.739 1.00 0.58 H new ATOM 344 N SER B 20 -5.045 0.679 -3.065 1.00 0.42 N ATOM 345 CA SER B 20 -4.618 -0.464 -3.876 1.00 0.42 C ATOM 346 C SER B 20 -3.641 -1.342 -3.097 1.00 0.43 C ATOM 347 O SER B 20 -3.821 -2.556 -3.015 1.00 0.45 O ATOM 348 CB SER B 20 -3.969 0.008 -5.181 1.00 0.42 C ATOM 349 OG SER B 20 -3.565 -1.091 -5.983 1.00 0.45 O ATOM 0 H SER B 20 -4.808 1.588 -3.462 1.00 0.42 H new ATOM 0 HA SER B 20 -5.503 -1.052 -4.119 1.00 0.42 H new ATOM 0 HB2 SER B 20 -4.673 0.627 -5.737 1.00 0.42 H new ATOM 0 HB3 SER B 20 -3.105 0.633 -4.955 1.00 0.42 H new ATOM 0 HG SER B 20 -3.156 -0.760 -6.810 1.00 0.45 H new ATOM 355 N LEU B 21 -2.616 -0.719 -2.508 1.00 0.44 N ATOM 356 CA LEU B 21 -1.630 -1.448 -1.715 1.00 0.49 C ATOM 357 C LEU B 21 -2.304 -2.160 -0.544 1.00 0.51 C ATOM 358 O LEU B 21 -2.027 -3.333 -0.275 1.00 0.53 O ATOM 359 CB LEU B 21 -0.560 -0.489 -1.197 1.00 0.54 C ATOM 360 CG LEU B 21 0.102 0.369 -2.271 1.00 0.55 C ATOM 361 CD1 LEU B 21 1.116 1.312 -1.648 1.00 0.63 C ATOM 362 CD2 LEU B 21 0.750 -0.508 -3.329 1.00 0.59 C ATOM 0 H LEU B 21 -2.450 0.286 -2.567 1.00 0.44 H new ATOM 0 HA LEU B 21 -1.159 -2.196 -2.352 1.00 0.49 H new ATOM 0 HB2 LEU B 21 -1.010 0.168 -0.453 1.00 0.54 H new ATOM 0 HB3 LEU B 21 0.211 -1.067 -0.687 1.00 0.54 H new ATOM 0 HG LEU B 21 -0.666 0.972 -2.757 1.00 0.55 H new ATOM 0 HD11 LEU B 21 1.578 1.916 -2.428 1.00 0.63 H new ATOM 0 HD12 LEU B 21 0.615 1.964 -0.933 1.00 0.63 H new ATOM 0 HD13 LEU B 21 1.884 0.733 -1.135 1.00 0.63 H new ATOM 0 HD21 LEU B 21 1.217 0.121 -4.087 1.00 0.59 H new ATOM 0 HD22 LEU B 21 1.507 -1.139 -2.864 1.00 0.59 H new ATOM 0 HD23 LEU B 21 -0.009 -1.136 -3.796 1.00 0.59 H new ATOM 374 N ALA B 22 -3.207 -1.451 0.144 1.00 0.52 N ATOM 375 CA ALA B 22 -3.927 -2.040 1.267 1.00 0.56 C ATOM 376 C ALA B 22 -4.692 -3.275 0.824 1.00 0.55 C ATOM 377 O ALA B 22 -4.457 -4.348 1.339 1.00 0.59 O ATOM 378 CB ALA B 22 -4.873 -1.042 1.915 1.00 0.60 C ATOM 0 H ALA B 22 -3.451 -0.481 -0.058 1.00 0.52 H new ATOM 0 HA ALA B 22 -3.186 -2.330 2.012 1.00 0.56 H new ATOM 0 HB1 ALA B 22 -5.391 -1.519 2.747 1.00 0.60 H new ATOM 0 HB2 ALA B 22 -4.305 -0.188 2.283 1.00 0.60 H new ATOM 0 HB3 ALA B 22 -5.603 -0.703 1.180 1.00 0.60 H new ATOM 384 N ILE B 23 -5.581 -3.125 -0.153 1.00 0.53 N ATOM 385 CA ILE B 23 -6.356 -4.262 -0.671 1.00 0.54 C ATOM 386 C ILE B 23 -5.428 -5.377 -1.169 1.00 0.52 C ATOM 387 O ILE B 23 -5.718 -6.550 -0.982 1.00 0.55 O ATOM 388 CB ILE B 23 -7.313 -3.829 -1.808 1.00 0.56 C ATOM 389 CG1 ILE B 23 -8.215 -2.680 -1.343 1.00 0.60 C ATOM 390 CG2 ILE B 23 -8.160 -5.005 -2.283 1.00 0.60 C ATOM 391 CD1 ILE B 23 -9.081 -3.022 -0.148 1.00 0.69 C ATOM 0 H ILE B 23 -5.787 -2.234 -0.604 1.00 0.53 H new ATOM 0 HA ILE B 23 -6.957 -4.643 0.155 1.00 0.54 H new ATOM 0 HB ILE B 23 -6.707 -3.482 -2.645 1.00 0.56 H new ATOM 0 HG12 ILE B 23 -7.592 -1.821 -1.094 1.00 0.60 H new ATOM 0 HG13 ILE B 23 -8.858 -2.378 -2.170 1.00 0.60 H new ATOM 0 HG21 ILE B 23 -8.824 -4.676 -3.082 1.00 0.60 H new ATOM 0 HG22 ILE B 23 -7.509 -5.796 -2.655 1.00 0.60 H new ATOM 0 HG23 ILE B 23 -8.753 -5.385 -1.452 1.00 0.60 H new ATOM 0 HD11 ILE B 23 -9.689 -2.158 0.120 1.00 0.69 H new ATOM 0 HD12 ILE B 23 -9.731 -3.860 -0.398 1.00 0.69 H new ATOM 0 HD13 ILE B 23 -8.446 -3.294 0.695 1.00 0.69 H new ATOM 403 N LEU B 24 -4.299 -5.011 -1.777 1.00 0.49 N ATOM 404 CA LEU B 24 -3.339 -6.008 -2.256 1.00 0.51 C ATOM 405 C LEU B 24 -2.824 -6.855 -1.081 1.00 0.56 C ATOM 406 O LEU B 24 -2.749 -8.081 -1.169 1.00 0.60 O ATOM 407 CB LEU B 24 -2.167 -5.322 -2.971 1.00 0.53 C ATOM 408 CG LEU B 24 -1.804 -5.893 -4.347 1.00 0.71 C ATOM 409 CD1 LEU B 24 -1.330 -7.333 -4.233 1.00 1.11 C ATOM 410 CD2 LEU B 24 -2.993 -5.794 -5.294 1.00 1.30 C ATOM 0 H LEU B 24 -4.028 -4.043 -1.949 1.00 0.49 H new ATOM 0 HA LEU B 24 -3.843 -6.663 -2.967 1.00 0.51 H new ATOM 0 HB2 LEU B 24 -2.405 -4.265 -3.088 1.00 0.53 H new ATOM 0 HB3 LEU B 24 -1.288 -5.382 -2.329 1.00 0.53 H new ATOM 0 HG LEU B 24 -0.985 -5.301 -4.754 1.00 0.71 H new ATOM 0 HD11 LEU B 24 -1.079 -7.713 -5.223 1.00 1.11 H new ATOM 0 HD12 LEU B 24 -0.448 -7.376 -3.594 1.00 1.11 H new ATOM 0 HD13 LEU B 24 -2.122 -7.944 -3.800 1.00 1.11 H new ATOM 0 HD21 LEU B 24 -2.719 -6.203 -6.266 1.00 1.30 H new ATOM 0 HD22 LEU B 24 -3.831 -6.359 -4.886 1.00 1.30 H new ATOM 0 HD23 LEU B 24 -3.281 -4.749 -5.409 1.00 1.30 H new ATOM 422 N VAL B 25 -2.493 -6.188 0.025 1.00 0.57 N ATOM 423 CA VAL B 25 -2.012 -6.873 1.232 1.00 0.65 C ATOM 424 C VAL B 25 -3.179 -7.496 2.019 1.00 0.67 C ATOM 425 O VAL B 25 -3.127 -8.652 2.436 1.00 0.72 O ATOM 426 CB VAL B 25 -1.256 -5.887 2.153 1.00 0.69 C ATOM 427 CG1 VAL B 25 -0.910 -6.530 3.490 1.00 0.80 C ATOM 428 CG2 VAL B 25 -0.002 -5.370 1.466 1.00 0.71 C ATOM 0 H VAL B 25 -2.548 -5.173 0.113 1.00 0.57 H new ATOM 0 HA VAL B 25 -1.336 -7.665 0.909 1.00 0.65 H new ATOM 0 HB VAL B 25 -1.916 -5.043 2.352 1.00 0.69 H new ATOM 0 HG11 VAL B 25 -0.379 -5.810 4.113 1.00 0.80 H new ATOM 0 HG12 VAL B 25 -1.826 -6.840 3.993 1.00 0.80 H new ATOM 0 HG13 VAL B 25 -0.276 -7.401 3.322 1.00 0.80 H new ATOM 0 HG21 VAL B 25 0.517 -4.678 2.129 1.00 0.71 H new ATOM 0 HG22 VAL B 25 0.655 -6.207 1.230 1.00 0.71 H new ATOM 0 HG23 VAL B 25 -0.277 -4.854 0.546 1.00 0.71 H new ATOM 438 N PHE B 26 -4.215 -6.691 2.212 1.00 0.65 N ATOM 439 CA PHE B 26 -5.426 -7.068 2.946 1.00 0.70 C ATOM 440 C PHE B 26 -6.160 -8.243 2.296 1.00 0.69 C ATOM 441 O PHE B 26 -6.525 -9.206 2.963 1.00 0.76 O ATOM 442 CB PHE B 26 -6.358 -5.848 3.014 1.00 0.71 C ATOM 443 CG PHE B 26 -5.937 -4.799 4.019 1.00 0.76 C ATOM 444 CD1 PHE B 26 -4.604 -4.654 4.383 1.00 0.79 C ATOM 445 CD2 PHE B 26 -6.875 -3.961 4.599 1.00 0.86 C ATOM 446 CE1 PHE B 26 -4.218 -3.699 5.301 1.00 0.85 C ATOM 447 CE2 PHE B 26 -6.494 -3.004 5.521 1.00 0.92 C ATOM 448 CZ PHE B 26 -5.165 -2.873 5.872 1.00 0.89 C ATOM 0 H PHE B 26 -4.242 -5.735 1.857 1.00 0.65 H new ATOM 0 HA PHE B 26 -5.132 -7.389 3.945 1.00 0.70 H new ATOM 0 HB2 PHE B 26 -6.409 -5.389 2.027 1.00 0.71 H new ATOM 0 HB3 PHE B 26 -7.364 -6.187 3.260 1.00 0.71 H new ATOM 0 HD1 PHE B 26 -3.859 -5.299 3.941 1.00 0.79 H new ATOM 0 HD2 PHE B 26 -7.916 -4.056 4.328 1.00 0.86 H new ATOM 0 HE1 PHE B 26 -3.177 -3.598 5.572 1.00 0.85 H new ATOM 0 HE2 PHE B 26 -7.236 -2.359 5.967 1.00 0.92 H new ATOM 0 HZ PHE B 26 -4.867 -2.125 6.592 1.00 0.89 H new