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 58:sc= 1.25 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.312 12.387 -4.923 1.00 0.34 N ATOM 214 CA ILE B 12 -6.865 11.142 -5.397 1.00 0.38 C ATOM 215 C ILE B 12 -5.774 10.083 -5.601 1.00 0.41 C ATOM 216 O ILE B 12 -5.955 8.916 -5.246 1.00 0.41 O ATOM 217 CB ILE B 12 -7.603 11.397 -6.721 1.00 0.46 C ATOM 218 CG1 ILE B 12 -8.772 12.367 -6.509 1.00 0.53 C ATOM 219 CG2 ILE B 12 -8.083 10.102 -7.319 1.00 0.53 C ATOM 220 CD1 ILE B 12 -9.802 11.881 -5.510 1.00 0.58 C ATOM 0 HA ILE B 12 -7.557 10.760 -4.647 1.00 0.38 H new ATOM 0 HB ILE B 12 -6.904 11.855 -7.421 1.00 0.46 H new ATOM 0 HG12 ILE B 12 -8.378 13.326 -6.172 1.00 0.53 H new ATOM 0 HG13 ILE B 12 -9.263 12.542 -7.466 1.00 0.53 H new ATOM 0 HG21 ILE B 12 -8.603 10.304 -8.256 1.00 0.53 H new ATOM 0 HG22 ILE B 12 -7.230 9.451 -7.511 1.00 0.53 H new ATOM 0 HG23 ILE B 12 -8.765 9.611 -6.624 1.00 0.53 H new ATOM 0 HD11 ILE B 12 -10.596 12.622 -5.416 1.00 0.58 H new ATOM 0 HD12 ILE B 12 -10.226 10.937 -5.854 1.00 0.58 H new ATOM 0 HD13 ILE B 12 -9.327 11.733 -4.540 1.00 0.58 H new ATOM 232 N ILE B 13 -4.644 10.505 -6.173 1.00 0.47 N ATOM 233 CA ILE B 13 -3.514 9.605 -6.436 1.00 0.54 C ATOM 234 C ILE B 13 -3.064 8.849 -5.168 1.00 0.50 C ATOM 235 O ILE B 13 -3.120 7.620 -5.131 1.00 0.49 O ATOM 236 CB ILE B 13 -2.319 10.374 -7.045 1.00 0.66 C ATOM 237 CG1 ILE B 13 -2.726 11.024 -8.371 1.00 0.74 C ATOM 238 CG2 ILE B 13 -1.129 9.448 -7.242 1.00 0.73 C ATOM 239 CD1 ILE B 13 -1.647 11.896 -8.981 1.00 0.87 C ATOM 0 H ILE B 13 -4.485 11.469 -6.465 1.00 0.47 H new ATOM 0 HA ILE B 13 -3.865 8.867 -7.158 1.00 0.54 H new ATOM 0 HB ILE B 13 -2.024 11.161 -6.351 1.00 0.66 H new ATOM 0 HG12 ILE B 13 -2.993 10.242 -9.082 1.00 0.74 H new ATOM 0 HG13 ILE B 13 -3.620 11.627 -8.210 1.00 0.74 H new ATOM 0 HG21 ILE B 13 -0.299 10.009 -7.672 1.00 0.73 H new ATOM 0 HG22 ILE B 13 -0.828 9.033 -6.280 1.00 0.73 H new ATOM 0 HG23 ILE B 13 -1.406 8.637 -7.916 1.00 0.73 H new ATOM 0 HD11 ILE B 13 -2.009 12.321 -9.917 1.00 0.87 H new ATOM 0 HD12 ILE B 13 -1.396 12.701 -8.290 1.00 0.87 H new ATOM 0 HD13 ILE B 13 -0.759 11.294 -9.175 1.00 0.87 H new ATOM 251 N PRO B 14 -2.625 9.556 -4.101 1.00 0.50 N ATOM 252 CA PRO B 14 -2.197 8.901 -2.858 1.00 0.50 C ATOM 253 C PRO B 14 -3.285 7.984 -2.288 1.00 0.40 C ATOM 254 O PRO B 14 -2.996 6.884 -1.824 1.00 0.41 O ATOM 255 CB PRO B 14 -1.920 10.067 -1.897 1.00 0.55 C ATOM 256 CG PRO B 14 -2.559 11.261 -2.525 1.00 0.53 C ATOM 257 CD PRO B 14 -2.512 11.020 -4.005 1.00 0.53 C ATOM 0 HA PRO B 14 -1.330 8.260 -3.018 1.00 0.50 H new ATOM 0 HB2 PRO B 14 -2.340 9.871 -0.910 1.00 0.55 H new ATOM 0 HB3 PRO B 14 -0.849 10.220 -1.763 1.00 0.55 H new ATOM 0 HG2 PRO B 14 -3.586 11.381 -2.181 1.00 0.53 H new ATOM 0 HG3 PRO B 14 -2.026 12.174 -2.261 1.00 0.53 H new ATOM 0 HD2 PRO B 14 -3.328 11.523 -4.523 1.00 0.53 H new ATOM 0 HD3 PRO B 14 -1.583 11.384 -4.445 1.00 0.53 H new ATOM 265 N CYS B 15 -4.537 8.444 -2.347 1.00 0.33 N ATOM 266 CA CYS B 15 -5.673 7.667 -1.848 1.00 0.28 C ATOM 267 C CYS B 15 -5.827 6.338 -2.592 1.00 0.26 C ATOM 268 O CYS B 15 -5.881 5.278 -1.966 1.00 0.27 O ATOM 269 CB CYS B 15 -6.969 8.470 -1.965 1.00 0.29 C ATOM 270 SG CYS B 15 -8.441 7.586 -1.393 1.00 0.38 S ATOM 0 H CYS B 15 -4.790 9.352 -2.736 1.00 0.33 H new ATOM 0 HA CYS B 15 -5.473 7.449 -0.799 1.00 0.28 H new ATOM 0 HB2 CYS B 15 -6.866 9.391 -1.391 1.00 0.29 H new ATOM 0 HB3 CYS B 15 -7.113 8.757 -3.007 1.00 0.29 H new ATOM 0 HG CYS B 15 -9.485 8.348 -1.530 1.00 0.38 H new ATOM 276 N VAL B 16 -5.893 6.383 -3.925 1.00 0.29 N ATOM 277 CA VAL B 16 -6.038 5.161 -4.704 1.00 0.34 C ATOM 278 C VAL B 16 -4.813 4.255 -4.546 1.00 0.35 C ATOM 279 O VAL B 16 -4.949 3.036 -4.454 1.00 0.35 O ATOM 280 CB VAL B 16 -6.321 5.439 -6.197 1.00 0.44 C ATOM 281 CG1 VAL B 16 -7.643 6.173 -6.360 1.00 0.47 C ATOM 282 CG2 VAL B 16 -5.195 6.220 -6.847 1.00 0.51 C ATOM 0 H VAL B 16 -5.849 7.240 -4.476 1.00 0.29 H new ATOM 0 HA VAL B 16 -6.909 4.641 -4.305 1.00 0.34 H new ATOM 0 HB VAL B 16 -6.387 4.476 -6.704 1.00 0.44 H new ATOM 0 HG11 VAL B 16 -7.827 6.361 -7.418 1.00 0.47 H new ATOM 0 HG12 VAL B 16 -8.450 5.563 -5.954 1.00 0.47 H new ATOM 0 HG13 VAL B 16 -7.601 7.122 -5.825 1.00 0.47 H new ATOM 0 HG21 VAL B 16 -5.432 6.395 -7.896 1.00 0.51 H new ATOM 0 HG22 VAL B 16 -5.074 7.176 -6.338 1.00 0.51 H new ATOM 0 HG23 VAL B 16 -4.268 5.651 -6.775 1.00 0.51 H new ATOM 292 N LEU B 17 -3.619 4.852 -4.482 1.00 0.41 N ATOM 293 CA LEU B 17 -2.387 4.087 -4.301 1.00 0.47 C ATOM 294 C LEU B 17 -2.395 3.331 -2.969 1.00 0.42 C ATOM 295 O LEU B 17 -2.199 2.115 -2.943 1.00 0.43 O ATOM 296 CB LEU B 17 -1.169 5.009 -4.375 1.00 0.58 C ATOM 297 CG LEU B 17 -0.523 5.143 -5.758 1.00 0.68 C ATOM 298 CD1 LEU B 17 -1.558 5.491 -6.818 1.00 0.67 C ATOM 299 CD2 LEU B 17 0.570 6.198 -5.721 1.00 0.79 C ATOM 0 H LEU B 17 -3.482 5.860 -4.553 1.00 0.41 H new ATOM 0 HA LEU B 17 -2.327 3.356 -5.107 1.00 0.47 H new ATOM 0 HB2 LEU B 17 -1.466 6.001 -4.035 1.00 0.58 H new ATOM 0 HB3 LEU B 17 -0.416 4.644 -3.676 1.00 0.58 H new ATOM 0 HG LEU B 17 -0.083 4.182 -6.023 1.00 0.68 H new ATOM 0 HD11 LEU B 17 -1.069 5.579 -7.788 1.00 0.67 H new ATOM 0 HD12 LEU B 17 -2.312 4.705 -6.862 1.00 0.67 H new ATOM 0 HD13 LEU B 17 -2.035 6.438 -6.564 1.00 0.67 H new ATOM 0 HD21 LEU B 17 1.024 6.287 -6.708 1.00 0.79 H new ATOM 0 HD22 LEU B 17 0.140 7.157 -5.432 1.00 0.79 H new ATOM 0 HD23 LEU B 17 1.331 5.908 -4.997 1.00 0.79 H new ATOM 311 N ILE B 18 -2.641 4.041 -1.863 1.00 0.42 N ATOM 312 CA ILE B 18 -2.681 3.393 -0.552 1.00 0.44 C ATOM 313 C ILE B 18 -3.831 2.386 -0.477 1.00 0.36 C ATOM 314 O ILE B 18 -3.690 1.326 0.131 1.00 0.40 O ATOM 315 CB ILE B 18 -2.738 4.404 0.626 1.00 0.50 C ATOM 316 CG1 ILE B 18 -4.017 5.244 0.610 1.00 0.44 C ATOM 317 CG2 ILE B 18 -1.514 5.307 0.603 1.00 0.60 C ATOM 318 CD1 ILE B 18 -5.149 4.623 1.392 1.00 0.46 C ATOM 0 H ILE B 18 -2.812 5.046 -1.850 1.00 0.42 H new ATOM 0 HA ILE B 18 -1.740 2.854 -0.442 1.00 0.44 H new ATOM 0 HB ILE B 18 -2.744 3.825 1.549 1.00 0.50 H new ATOM 0 HG12 ILE B 18 -3.800 6.231 1.019 1.00 0.44 H new ATOM 0 HG13 ILE B 18 -4.335 5.390 -0.422 1.00 0.44 H new ATOM 0 HG21 ILE B 18 -1.566 6.011 1.433 1.00 0.60 H new ATOM 0 HG22 ILE B 18 -0.613 4.701 0.697 1.00 0.60 H new ATOM 0 HG23 ILE B 18 -1.485 5.857 -0.338 1.00 0.60 H new ATOM 0 HD11 ILE B 18 -6.025 5.269 1.340 1.00 0.46 H new ATOM 0 HD12 ILE B 18 -5.392 3.648 0.969 1.00 0.46 H new ATOM 0 HD13 ILE B 18 -4.849 4.502 2.433 1.00 0.46 H new ATOM 330 N THR B 19 -4.957 2.702 -1.124 1.00 0.30 N ATOM 331 CA THR B 19 -6.105 1.791 -1.143 1.00 0.29 C ATOM 332 C THR B 19 -5.744 0.512 -1.898 1.00 0.27 C ATOM 333 O THR B 19 -5.993 -0.595 -1.421 1.00 0.31 O ATOM 334 CB THR B 19 -7.346 2.437 -1.801 1.00 0.31 C ATOM 335 OG1 THR B 19 -7.689 3.649 -1.120 1.00 0.32 O ATOM 336 CG2 THR B 19 -8.537 1.491 -1.773 1.00 0.41 C ATOM 0 H THR B 19 -5.098 3.573 -1.637 1.00 0.30 H new ATOM 0 HA THR B 19 -6.353 1.559 -0.107 1.00 0.29 H new ATOM 0 HB THR B 19 -7.098 2.655 -2.840 1.00 0.31 H new ATOM 0 HG1 THR B 19 -6.927 4.265 -1.144 1.00 0.32 H new ATOM 0 HG21 THR B 19 -9.395 1.972 -2.242 1.00 0.41 H new ATOM 0 HG22 THR B 19 -8.290 0.579 -2.317 1.00 0.41 H new ATOM 0 HG23 THR B 19 -8.780 1.243 -0.740 1.00 0.41 H new ATOM 344 N SER B 20 -5.130 0.679 -3.072 1.00 0.29 N ATOM 345 CA SER B 20 -4.704 -0.455 -3.895 1.00 0.33 C ATOM 346 C SER B 20 -3.710 -1.335 -3.138 1.00 0.33 C ATOM 347 O SER B 20 -3.895 -2.549 -3.048 1.00 0.32 O ATOM 348 CB SER B 20 -4.070 0.039 -5.200 1.00 0.44 C ATOM 349 OG SER B 20 -3.577 -1.039 -5.979 1.00 0.52 O ATOM 0 H SER B 20 -4.916 1.592 -3.475 1.00 0.29 H new ATOM 0 HA SER B 20 -5.587 -1.050 -4.130 1.00 0.33 H new ATOM 0 HB2 SER B 20 -4.808 0.598 -5.776 1.00 0.44 H new ATOM 0 HB3 SER B 20 -3.256 0.727 -4.973 1.00 0.44 H new ATOM 0 HG SER B 20 -3.180 -0.691 -6.805 1.00 0.52 H new ATOM 355 N LEU B 21 -2.668 -0.717 -2.580 1.00 0.39 N ATOM 356 CA LEU B 21 -1.662 -1.454 -1.816 1.00 0.46 C ATOM 357 C LEU B 21 -2.292 -2.161 -0.614 1.00 0.43 C ATOM 358 O LEU B 21 -2.012 -3.339 -0.362 1.00 0.46 O ATOM 359 CB LEU B 21 -0.537 -0.522 -1.352 1.00 0.57 C ATOM 360 CG LEU B 21 0.636 -0.369 -2.329 1.00 0.66 C ATOM 361 CD1 LEU B 21 1.273 -1.720 -2.609 1.00 0.72 C ATOM 362 CD2 LEU B 21 0.187 0.287 -3.627 1.00 0.66 C ATOM 0 H LEU B 21 -2.499 0.287 -2.642 1.00 0.39 H new ATOM 0 HA LEU B 21 -1.236 -2.211 -2.475 1.00 0.46 H new ATOM 0 HB2 LEU B 21 -0.960 0.464 -1.162 1.00 0.57 H new ATOM 0 HB3 LEU B 21 -0.151 -0.891 -0.402 1.00 0.57 H new ATOM 0 HG LEU B 21 1.380 0.279 -1.864 1.00 0.66 H new ATOM 0 HD11 LEU B 21 2.103 -1.594 -3.304 1.00 0.72 H new ATOM 0 HD12 LEU B 21 1.642 -2.149 -1.677 1.00 0.72 H new ATOM 0 HD13 LEU B 21 0.532 -2.388 -3.047 1.00 0.72 H new ATOM 0 HD21 LEU B 21 1.039 0.383 -4.300 1.00 0.66 H new ATOM 0 HD22 LEU B 21 -0.581 -0.327 -4.098 1.00 0.66 H new ATOM 0 HD23 LEU B 21 -0.219 1.276 -3.413 1.00 0.66 H new ATOM 374 N ALA B 22 -3.159 -1.454 0.118 1.00 0.42 N ATOM 375 CA ALA B 22 -3.826 -2.050 1.271 1.00 0.47 C ATOM 376 C ALA B 22 -4.618 -3.276 0.854 1.00 0.42 C ATOM 377 O ALA B 22 -4.369 -4.355 1.354 1.00 0.47 O ATOM 378 CB ALA B 22 -4.739 -1.058 1.973 1.00 0.51 C ATOM 0 H ALA B 22 -3.410 -0.483 -0.066 1.00 0.42 H new ATOM 0 HA ALA B 22 -3.049 -2.346 1.975 1.00 0.47 H new ATOM 0 HB1 ALA B 22 -5.216 -1.542 2.825 1.00 0.51 H new ATOM 0 HB2 ALA B 22 -4.153 -0.207 2.320 1.00 0.51 H new ATOM 0 HB3 ALA B 22 -5.504 -0.712 1.278 1.00 0.51 H new ATOM 384 N ILE B 23 -5.545 -3.114 -0.086 1.00 0.35 N ATOM 385 CA ILE B 23 -6.346 -4.244 -0.577 1.00 0.35 C ATOM 386 C ILE B 23 -5.445 -5.363 -1.113 1.00 0.30 C ATOM 387 O ILE B 23 -5.731 -6.535 -0.911 1.00 0.34 O ATOM 388 CB ILE B 23 -7.348 -3.799 -1.670 1.00 0.37 C ATOM 389 CG1 ILE B 23 -8.287 -2.724 -1.118 1.00 0.45 C ATOM 390 CG2 ILE B 23 -8.150 -4.987 -2.188 1.00 0.44 C ATOM 391 CD1 ILE B 23 -9.284 -2.203 -2.132 1.00 0.52 C ATOM 0 H ILE B 23 -5.763 -2.219 -0.524 1.00 0.35 H new ATOM 0 HA ILE B 23 -6.916 -4.627 0.270 1.00 0.35 H new ATOM 0 HB ILE B 23 -6.783 -3.381 -2.503 1.00 0.37 H new ATOM 0 HG12 ILE B 23 -8.830 -3.132 -0.265 1.00 0.45 H new ATOM 0 HG13 ILE B 23 -7.691 -1.890 -0.747 1.00 0.45 H new ATOM 0 HG21 ILE B 23 -8.847 -4.649 -2.955 1.00 0.44 H new ATOM 0 HG22 ILE B 23 -7.472 -5.726 -2.615 1.00 0.44 H new ATOM 0 HG23 ILE B 23 -8.706 -5.437 -1.366 1.00 0.44 H new ATOM 0 HD11 ILE B 23 -9.914 -1.445 -1.667 1.00 0.52 H new ATOM 0 HD12 ILE B 23 -8.750 -1.764 -2.975 1.00 0.52 H new ATOM 0 HD13 ILE B 23 -9.907 -3.025 -2.486 1.00 0.52 H new ATOM 403 N LEU B 24 -4.341 -5.003 -1.765 1.00 0.28 N ATOM 404 CA LEU B 24 -3.403 -6.004 -2.280 1.00 0.31 C ATOM 405 C LEU B 24 -2.857 -6.864 -1.129 1.00 0.36 C ATOM 406 O LEU B 24 -2.812 -8.090 -1.220 1.00 0.38 O ATOM 407 CB LEU B 24 -2.249 -5.322 -3.021 1.00 0.39 C ATOM 408 CG LEU B 24 -1.235 -6.268 -3.668 1.00 0.50 C ATOM 409 CD1 LEU B 24 -1.896 -7.102 -4.754 1.00 0.55 C ATOM 410 CD2 LEU B 24 -0.065 -5.480 -4.236 1.00 0.66 C ATOM 0 H LEU B 24 -4.074 -4.036 -1.949 1.00 0.28 H new ATOM 0 HA LEU B 24 -3.934 -6.649 -2.979 1.00 0.31 H new ATOM 0 HB2 LEU B 24 -2.667 -4.679 -3.796 1.00 0.39 H new ATOM 0 HB3 LEU B 24 -1.721 -4.675 -2.320 1.00 0.39 H new ATOM 0 HG LEU B 24 -0.857 -6.945 -2.902 1.00 0.50 H new ATOM 0 HD11 LEU B 24 -1.158 -7.768 -5.201 1.00 0.55 H new ATOM 0 HD12 LEU B 24 -2.702 -7.693 -4.319 1.00 0.55 H new ATOM 0 HD13 LEU B 24 -2.303 -6.444 -5.521 1.00 0.55 H new ATOM 0 HD21 LEU B 24 0.648 -6.166 -4.693 1.00 0.66 H new ATOM 0 HD22 LEU B 24 -0.429 -4.780 -4.988 1.00 0.66 H new ATOM 0 HD23 LEU B 24 0.425 -4.928 -3.434 1.00 0.66 H new ATOM 422 N VAL B 25 -2.463 -6.205 -0.038 1.00 0.43 N ATOM 423 CA VAL B 25 -1.944 -6.902 1.146 1.00 0.54 C ATOM 424 C VAL B 25 -3.083 -7.524 1.973 1.00 0.57 C ATOM 425 O VAL B 25 -3.019 -8.683 2.386 1.00 0.63 O ATOM 426 CB VAL B 25 -1.148 -5.924 2.043 1.00 0.66 C ATOM 427 CG1 VAL B 25 -0.745 -6.578 3.357 1.00 0.79 C ATOM 428 CG2 VAL B 25 0.078 -5.406 1.306 1.00 0.70 C ATOM 0 H VAL B 25 -2.492 -5.189 0.053 1.00 0.43 H new ATOM 0 HA VAL B 25 -1.288 -7.698 0.794 1.00 0.54 H new ATOM 0 HB VAL B 25 -1.798 -5.081 2.278 1.00 0.66 H new ATOM 0 HG11 VAL B 25 -0.188 -5.864 3.963 1.00 0.79 H new ATOM 0 HG12 VAL B 25 -1.639 -6.892 3.896 1.00 0.79 H new ATOM 0 HG13 VAL B 25 -0.120 -7.447 3.154 1.00 0.79 H new ATOM 0 HG21 VAL B 25 0.627 -4.719 1.951 1.00 0.70 H new ATOM 0 HG22 VAL B 25 0.721 -6.244 1.037 1.00 0.70 H new ATOM 0 HG23 VAL B 25 -0.235 -4.883 0.402 1.00 0.70 H new ATOM 438 N PHE B 26 -4.110 -6.718 2.207 1.00 0.55 N ATOM 439 CA PHE B 26 -5.292 -7.100 2.981 1.00 0.63 C ATOM 440 C PHE B 26 -6.052 -8.265 2.340 1.00 0.59 C ATOM 441 O PHE B 26 -6.339 -9.270 2.986 1.00 0.69 O ATOM 442 CB PHE B 26 -6.215 -5.875 3.095 1.00 0.64 C ATOM 443 CG PHE B 26 -5.747 -4.835 4.087 1.00 0.72 C ATOM 444 CD1 PHE B 26 -4.401 -4.701 4.400 1.00 0.76 C ATOM 445 CD2 PHE B 26 -6.657 -3.994 4.708 1.00 0.81 C ATOM 446 CE1 PHE B 26 -3.974 -3.752 5.308 1.00 0.85 C ATOM 447 CE2 PHE B 26 -6.234 -3.044 5.618 1.00 0.89 C ATOM 448 CZ PHE B 26 -4.891 -2.923 5.918 1.00 0.90 C ATOM 0 H PHE B 26 -4.149 -5.760 1.859 1.00 0.55 H new ATOM 0 HA PHE B 26 -4.966 -7.435 3.966 1.00 0.63 H new ATOM 0 HB2 PHE B 26 -6.305 -5.410 2.113 1.00 0.64 H new ATOM 0 HB3 PHE B 26 -7.212 -6.211 3.381 1.00 0.64 H new ATOM 0 HD1 PHE B 26 -3.677 -5.348 3.927 1.00 0.76 H new ATOM 0 HD2 PHE B 26 -7.709 -4.082 4.478 1.00 0.81 H new ATOM 0 HE1 PHE B 26 -2.923 -3.660 5.540 1.00 0.85 H new ATOM 0 HE2 PHE B 26 -6.954 -2.396 6.095 1.00 0.89 H new ATOM 0 HZ PHE B 26 -4.560 -2.180 6.629 1.00 0.90 H new