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 62:sc= 1.23 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.379 12.338 -4.768 1.00 0.42 N ATOM 214 CA ILE B 12 -6.900 11.084 -5.318 1.00 0.46 C ATOM 215 C ILE B 12 -5.785 10.054 -5.586 1.00 0.47 C ATOM 216 O ILE B 12 -5.961 8.864 -5.318 1.00 0.50 O ATOM 217 CB ILE B 12 -7.722 11.332 -6.611 1.00 0.50 C ATOM 218 CG1 ILE B 12 -8.307 10.019 -7.145 1.00 0.57 C ATOM 219 CG2 ILE B 12 -6.880 12.013 -7.680 1.00 0.51 C ATOM 220 CD1 ILE B 12 -9.317 9.379 -6.215 1.00 0.63 C ATOM 0 HA ILE B 12 -7.561 10.666 -4.558 1.00 0.46 H new ATOM 0 HB ILE B 12 -8.545 11.999 -6.356 1.00 0.50 H new ATOM 0 HG12 ILE B 12 -8.782 10.208 -8.108 1.00 0.57 H new ATOM 0 HG13 ILE B 12 -7.494 9.315 -7.323 1.00 0.57 H new ATOM 0 HG21 ILE B 12 -7.485 12.173 -8.573 1.00 0.51 H new ATOM 0 HG22 ILE B 12 -6.524 12.973 -7.306 1.00 0.51 H new ATOM 0 HG23 ILE B 12 -6.027 11.382 -7.928 1.00 0.51 H new ATOM 0 HD11 ILE B 12 -9.687 8.455 -6.660 1.00 0.63 H new ATOM 0 HD12 ILE B 12 -8.842 9.157 -5.259 1.00 0.63 H new ATOM 0 HD13 ILE B 12 -10.150 10.064 -6.056 1.00 0.63 H new ATOM 232 N ILE B 13 -4.644 10.514 -6.109 1.00 0.49 N ATOM 233 CA ILE B 13 -3.513 9.629 -6.410 1.00 0.54 C ATOM 234 C ILE B 13 -3.049 8.843 -5.168 1.00 0.54 C ATOM 235 O ILE B 13 -3.120 7.614 -5.156 1.00 0.56 O ATOM 236 CB ILE B 13 -2.328 10.418 -7.013 1.00 0.59 C ATOM 237 CG1 ILE B 13 -2.755 11.101 -8.316 1.00 0.62 C ATOM 238 CG2 ILE B 13 -1.138 9.500 -7.251 1.00 0.65 C ATOM 239 CD1 ILE B 13 -1.683 11.980 -8.925 1.00 0.70 C ATOM 0 H ILE B 13 -4.479 11.495 -6.333 1.00 0.49 H new ATOM 0 HA ILE B 13 -3.866 8.910 -7.149 1.00 0.54 H new ATOM 0 HB ILE B 13 -2.025 11.187 -6.302 1.00 0.59 H new ATOM 0 HG12 ILE B 13 -3.040 10.337 -9.039 1.00 0.62 H new ATOM 0 HG13 ILE B 13 -3.642 11.705 -8.125 1.00 0.62 H new ATOM 0 HG21 ILE B 13 -0.315 10.074 -7.676 1.00 0.65 H new ATOM 0 HG22 ILE B 13 -0.823 9.060 -6.305 1.00 0.65 H new ATOM 0 HG23 ILE B 13 -1.423 8.708 -7.943 1.00 0.65 H new ATOM 0 HD11 ILE B 13 -2.059 12.429 -9.844 1.00 0.70 H new ATOM 0 HD12 ILE B 13 -1.414 12.767 -8.220 1.00 0.70 H new ATOM 0 HD13 ILE B 13 -0.803 11.378 -9.149 1.00 0.70 H new ATOM 251 N PRO B 14 -2.589 9.522 -4.091 1.00 0.55 N ATOM 252 CA PRO B 14 -2.156 8.833 -2.870 1.00 0.58 C ATOM 253 C PRO B 14 -3.263 7.943 -2.298 1.00 0.56 C ATOM 254 O PRO B 14 -3.002 6.830 -1.843 1.00 0.59 O ATOM 255 CB PRO B 14 -1.823 9.974 -1.896 1.00 0.61 C ATOM 256 CG PRO B 14 -2.460 11.189 -2.478 1.00 0.57 C ATOM 257 CD PRO B 14 -2.461 10.982 -3.963 1.00 0.55 C ATOM 0 HA PRO B 14 -1.312 8.169 -3.055 1.00 0.58 H new ATOM 0 HB2 PRO B 14 -2.212 9.766 -0.899 1.00 0.61 H new ATOM 0 HB3 PRO B 14 -0.745 10.104 -1.797 1.00 0.61 H new ATOM 0 HG2 PRO B 14 -3.475 11.317 -2.101 1.00 0.57 H new ATOM 0 HG3 PRO B 14 -1.905 12.088 -2.209 1.00 0.57 H new ATOM 0 HD2 PRO B 14 -3.289 11.504 -4.443 1.00 0.55 H new ATOM 0 HD3 PRO B 14 -1.543 11.349 -4.423 1.00 0.55 H new ATOM 265 N CYS B 15 -4.501 8.436 -2.343 1.00 0.52 N ATOM 266 CA CYS B 15 -5.655 7.686 -1.844 1.00 0.53 C ATOM 267 C CYS B 15 -5.837 6.361 -2.589 1.00 0.52 C ATOM 268 O CYS B 15 -5.920 5.300 -1.964 1.00 0.54 O ATOM 269 CB CYS B 15 -6.929 8.525 -1.966 1.00 0.53 C ATOM 270 SG CYS B 15 -8.431 7.669 -1.435 1.00 0.60 S ATOM 0 H CYS B 15 -4.731 9.355 -2.721 1.00 0.52 H new ATOM 0 HA CYS B 15 -5.466 7.460 -0.794 1.00 0.53 H new ATOM 0 HB2 CYS B 15 -6.812 9.432 -1.373 1.00 0.53 H new ATOM 0 HB3 CYS B 15 -7.048 8.836 -3.004 1.00 0.53 H new ATOM 0 HG CYS B 15 -9.453 8.460 -1.574 1.00 0.60 H new ATOM 276 N VAL B 16 -5.894 6.412 -3.924 1.00 0.52 N ATOM 277 CA VAL B 16 -6.064 5.193 -4.716 1.00 0.54 C ATOM 278 C VAL B 16 -4.845 4.268 -4.577 1.00 0.56 C ATOM 279 O VAL B 16 -5.000 3.054 -4.448 1.00 0.57 O ATOM 280 CB VAL B 16 -6.369 5.489 -6.208 1.00 0.58 C ATOM 281 CG1 VAL B 16 -5.209 6.179 -6.897 1.00 0.61 C ATOM 282 CG2 VAL B 16 -6.746 4.211 -6.941 1.00 0.61 C ATOM 0 H VAL B 16 -5.826 7.271 -4.470 1.00 0.52 H new ATOM 0 HA VAL B 16 -6.935 4.678 -4.312 1.00 0.54 H new ATOM 0 HB VAL B 16 -7.217 6.173 -6.238 1.00 0.58 H new ATOM 0 HG11 VAL B 16 -5.465 6.368 -7.940 1.00 0.61 H new ATOM 0 HG12 VAL B 16 -5.000 7.125 -6.398 1.00 0.61 H new ATOM 0 HG13 VAL B 16 -4.326 5.541 -6.850 1.00 0.61 H new ATOM 0 HG21 VAL B 16 -6.956 4.439 -7.986 1.00 0.61 H new ATOM 0 HG22 VAL B 16 -5.920 3.502 -6.884 1.00 0.61 H new ATOM 0 HG23 VAL B 16 -7.632 3.775 -6.480 1.00 0.61 H new ATOM 292 N LEU B 17 -3.638 4.843 -4.574 1.00 0.58 N ATOM 293 CA LEU B 17 -2.415 4.054 -4.418 1.00 0.63 C ATOM 294 C LEU B 17 -2.411 3.319 -3.077 1.00 0.63 C ATOM 295 O LEU B 17 -2.226 2.104 -3.032 1.00 0.65 O ATOM 296 CB LEU B 17 -1.180 4.950 -4.529 1.00 0.69 C ATOM 297 CG LEU B 17 -0.577 5.077 -5.933 1.00 0.75 C ATOM 298 CD1 LEU B 17 -1.631 5.489 -6.949 1.00 0.73 C ATOM 299 CD2 LEU B 17 0.566 6.079 -5.920 1.00 0.82 C ATOM 0 H LEU B 17 -3.483 5.846 -4.677 1.00 0.58 H new ATOM 0 HA LEU B 17 -2.386 3.315 -5.219 1.00 0.63 H new ATOM 0 HB2 LEU B 17 -1.443 5.947 -4.175 1.00 0.69 H new ATOM 0 HB3 LEU B 17 -0.413 4.565 -3.857 1.00 0.69 H new ATOM 0 HG LEU B 17 -0.192 4.101 -6.228 1.00 0.75 H new ATOM 0 HD11 LEU B 17 -1.174 5.571 -7.935 1.00 0.73 H new ATOM 0 HD12 LEU B 17 -2.422 4.739 -6.977 1.00 0.73 H new ATOM 0 HD13 LEU B 17 -2.054 6.452 -6.664 1.00 0.73 H new ATOM 0 HD21 LEU B 17 0.988 6.163 -6.921 1.00 0.82 H new ATOM 0 HD22 LEU B 17 0.193 7.052 -5.601 1.00 0.82 H new ATOM 0 HD23 LEU B 17 1.338 5.742 -5.228 1.00 0.82 H new ATOM 311 N ILE B 18 -2.643 4.057 -1.987 1.00 0.61 N ATOM 312 CA ILE B 18 -2.687 3.458 -0.654 1.00 0.64 C ATOM 313 C ILE B 18 -3.794 2.404 -0.571 1.00 0.60 C ATOM 314 O ILE B 18 -3.581 1.308 -0.051 1.00 0.63 O ATOM 315 CB ILE B 18 -2.888 4.523 0.445 1.00 0.67 C ATOM 316 CG1 ILE B 18 -1.644 5.407 0.531 1.00 0.73 C ATOM 317 CG2 ILE B 18 -3.177 3.868 1.793 1.00 0.74 C ATOM 318 CD1 ILE B 18 -1.748 6.502 1.566 1.00 0.81 C ATOM 0 H ILE B 18 -2.802 5.064 -2.003 1.00 0.61 H new ATOM 0 HA ILE B 18 -1.724 2.977 -0.484 1.00 0.64 H new ATOM 0 HB ILE B 18 -3.749 5.140 0.186 1.00 0.67 H new ATOM 0 HG12 ILE B 18 -0.781 4.783 0.761 1.00 0.73 H new ATOM 0 HG13 ILE B 18 -1.461 5.857 -0.445 1.00 0.73 H new ATOM 0 HG21 ILE B 18 -3.315 4.640 2.550 1.00 0.74 H new ATOM 0 HG22 ILE B 18 -4.083 3.267 1.719 1.00 0.74 H new ATOM 0 HG23 ILE B 18 -2.340 3.229 2.074 1.00 0.74 H new ATOM 0 HD11 ILE B 18 -0.829 7.088 1.570 1.00 0.81 H new ATOM 0 HD12 ILE B 18 -2.591 7.150 1.326 1.00 0.81 H new ATOM 0 HD13 ILE B 18 -1.900 6.059 2.550 1.00 0.81 H new ATOM 330 N THR B 19 -4.969 2.732 -1.115 1.00 0.57 N ATOM 331 CA THR B 19 -6.097 1.798 -1.125 1.00 0.56 C ATOM 332 C THR B 19 -5.727 0.519 -1.882 1.00 0.55 C ATOM 333 O THR B 19 -5.988 -0.589 -1.412 1.00 0.57 O ATOM 334 CB THR B 19 -7.354 2.424 -1.767 1.00 0.57 C ATOM 335 OG1 THR B 19 -7.708 3.629 -1.078 1.00 0.60 O ATOM 336 CG2 THR B 19 -8.530 1.459 -1.729 1.00 0.61 C ATOM 0 H THR B 19 -5.163 3.633 -1.552 1.00 0.57 H new ATOM 0 HA THR B 19 -6.324 1.559 -0.086 1.00 0.56 H new ATOM 0 HB THR B 19 -7.122 2.648 -2.808 1.00 0.57 H new ATOM 0 HG1 THR B 19 -6.976 4.276 -1.154 1.00 0.60 H new ATOM 0 HG21 THR B 19 -9.400 1.928 -2.188 1.00 0.61 H new ATOM 0 HG22 THR B 19 -8.275 0.552 -2.278 1.00 0.61 H new ATOM 0 HG23 THR B 19 -8.759 1.205 -0.694 1.00 0.61 H new ATOM 344 N SER B 20 -5.095 0.686 -3.048 1.00 0.55 N ATOM 345 CA SER B 20 -4.662 -0.451 -3.867 1.00 0.58 C ATOM 346 C SER B 20 -3.674 -1.329 -3.099 1.00 0.60 C ATOM 347 O SER B 20 -3.855 -2.543 -3.011 1.00 0.60 O ATOM 348 CB SER B 20 -4.020 0.037 -5.169 1.00 0.63 C ATOM 349 OG SER B 20 -3.535 -1.048 -5.944 1.00 0.71 O ATOM 0 H SER B 20 -4.872 1.598 -3.446 1.00 0.55 H new ATOM 0 HA SER B 20 -5.543 -1.045 -4.108 1.00 0.58 H new ATOM 0 HB2 SER B 20 -4.751 0.602 -5.748 1.00 0.63 H new ATOM 0 HB3 SER B 20 -3.200 0.718 -4.940 1.00 0.63 H new ATOM 0 HG SER B 20 -3.132 -0.706 -6.769 1.00 0.71 H new ATOM 355 N LEU B 21 -2.640 -0.707 -2.529 1.00 0.63 N ATOM 356 CA LEU B 21 -1.640 -1.432 -1.752 1.00 0.67 C ATOM 357 C LEU B 21 -2.288 -2.155 -0.571 1.00 0.64 C ATOM 358 O LEU B 21 -2.006 -3.332 -0.319 1.00 0.65 O ATOM 359 CB LEU B 21 -0.574 -0.462 -1.254 1.00 0.75 C ATOM 360 CG LEU B 21 0.078 0.380 -2.348 1.00 0.79 C ATOM 361 CD1 LEU B 21 1.000 1.420 -1.740 1.00 0.88 C ATOM 362 CD2 LEU B 21 0.832 -0.510 -3.324 1.00 0.85 C ATOM 0 H LEU B 21 -2.476 0.298 -2.593 1.00 0.63 H new ATOM 0 HA LEU B 21 -1.175 -2.180 -2.394 1.00 0.67 H new ATOM 0 HB2 LEU B 21 -1.023 0.206 -0.519 1.00 0.75 H new ATOM 0 HB3 LEU B 21 0.202 -1.028 -0.738 1.00 0.75 H new ATOM 0 HG LEU B 21 -0.705 0.902 -2.898 1.00 0.79 H new ATOM 0 HD11 LEU B 21 1.456 2.011 -2.534 1.00 0.88 H new ATOM 0 HD12 LEU B 21 0.427 2.075 -1.084 1.00 0.88 H new ATOM 0 HD13 LEU B 21 1.780 0.922 -1.164 1.00 0.88 H new ATOM 0 HD21 LEU B 21 1.291 0.106 -4.098 1.00 0.85 H new ATOM 0 HD22 LEU B 21 1.607 -1.060 -2.791 1.00 0.85 H new ATOM 0 HD23 LEU B 21 0.139 -1.214 -3.784 1.00 0.85 H new ATOM 374 N ALA B 22 -3.178 -1.453 0.138 1.00 0.63 N ATOM 375 CA ALA B 22 -3.874 -2.048 1.274 1.00 0.64 C ATOM 376 C ALA B 22 -4.646 -3.283 0.844 1.00 0.60 C ATOM 377 O ALA B 22 -4.397 -4.357 1.351 1.00 0.62 O ATOM 378 CB ALA B 22 -4.808 -1.054 1.945 1.00 0.67 C ATOM 0 H ALA B 22 -3.429 -0.483 -0.055 1.00 0.63 H new ATOM 0 HA ALA B 22 -3.117 -2.339 2.002 1.00 0.64 H new ATOM 0 HB1 ALA B 22 -5.308 -1.535 2.786 1.00 0.67 H new ATOM 0 HB2 ALA B 22 -4.233 -0.200 2.304 1.00 0.67 H new ATOM 0 HB3 ALA B 22 -5.554 -0.713 1.227 1.00 0.67 H new ATOM 384 N ILE B 23 -5.556 -3.134 -0.113 1.00 0.57 N ATOM 385 CA ILE B 23 -6.337 -4.275 -0.612 1.00 0.56 C ATOM 386 C ILE B 23 -5.416 -5.384 -1.135 1.00 0.55 C ATOM 387 O ILE B 23 -5.697 -6.560 -0.945 1.00 0.55 O ATOM 388 CB ILE B 23 -7.328 -3.846 -1.720 1.00 0.57 C ATOM 389 CG1 ILE B 23 -8.275 -2.764 -1.192 1.00 0.61 C ATOM 390 CG2 ILE B 23 -8.125 -5.043 -2.225 1.00 0.60 C ATOM 391 CD1 ILE B 23 -9.257 -2.256 -2.227 1.00 0.65 C ATOM 0 H ILE B 23 -5.775 -2.244 -0.560 1.00 0.57 H new ATOM 0 HA ILE B 23 -6.913 -4.662 0.229 1.00 0.56 H new ATOM 0 HB ILE B 23 -6.756 -3.439 -2.554 1.00 0.57 H new ATOM 0 HG12 ILE B 23 -8.830 -3.162 -0.343 1.00 0.61 H new ATOM 0 HG13 ILE B 23 -7.684 -1.926 -0.822 1.00 0.61 H new ATOM 0 HG21 ILE B 23 -8.815 -4.718 -3.003 1.00 0.60 H new ATOM 0 HG22 ILE B 23 -7.443 -5.788 -2.633 1.00 0.60 H new ATOM 0 HG23 ILE B 23 -8.688 -5.480 -1.400 1.00 0.60 H new ATOM 0 HD11 ILE B 23 -9.894 -1.493 -1.780 1.00 0.65 H new ATOM 0 HD12 ILE B 23 -8.711 -1.827 -3.067 1.00 0.65 H new ATOM 0 HD13 ILE B 23 -9.874 -3.082 -2.580 1.00 0.65 H new ATOM 403 N LEU B 24 -4.304 -5.010 -1.764 1.00 0.57 N ATOM 404 CA LEU B 24 -3.348 -5.998 -2.267 1.00 0.61 C ATOM 405 C LEU B 24 -2.823 -6.854 -1.102 1.00 0.62 C ATOM 406 O LEU B 24 -2.770 -8.080 -1.191 1.00 0.63 O ATOM 407 CB LEU B 24 -2.195 -5.288 -2.995 1.00 0.68 C ATOM 408 CG LEU B 24 -1.407 -6.133 -4.011 1.00 0.78 C ATOM 409 CD1 LEU B 24 -0.501 -7.142 -3.319 1.00 0.89 C ATOM 410 CD2 LEU B 24 -2.361 -6.841 -4.962 1.00 0.90 C ATOM 0 H LEU B 24 -4.043 -4.039 -1.937 1.00 0.57 H new ATOM 0 HA LEU B 24 -3.845 -6.656 -2.979 1.00 0.61 H new ATOM 0 HB2 LEU B 24 -2.601 -4.420 -3.514 1.00 0.68 H new ATOM 0 HB3 LEU B 24 -1.497 -4.914 -2.246 1.00 0.68 H new ATOM 0 HG LEU B 24 -0.772 -5.457 -4.583 1.00 0.78 H new ATOM 0 HD11 LEU B 24 0.039 -7.720 -4.069 1.00 0.89 H new ATOM 0 HD12 LEU B 24 0.212 -6.616 -2.684 1.00 0.89 H new ATOM 0 HD13 LEU B 24 -1.104 -7.814 -2.708 1.00 0.89 H new ATOM 0 HD21 LEU B 24 -1.790 -7.435 -5.675 1.00 0.90 H new ATOM 0 HD22 LEU B 24 -3.023 -7.494 -4.394 1.00 0.90 H new ATOM 0 HD23 LEU B 24 -2.955 -6.101 -5.499 1.00 0.90 H new ATOM 422 N VAL B 25 -2.458 -6.194 -0.001 1.00 0.64 N ATOM 423 CA VAL B 25 -1.961 -6.889 1.194 1.00 0.68 C ATOM 424 C VAL B 25 -3.114 -7.509 2.005 1.00 0.65 C ATOM 425 O VAL B 25 -3.046 -8.657 2.442 1.00 0.66 O ATOM 426 CB VAL B 25 -1.182 -5.910 2.103 1.00 0.77 C ATOM 427 CG1 VAL B 25 -0.798 -6.562 3.425 1.00 0.84 C ATOM 428 CG2 VAL B 25 0.054 -5.388 1.387 1.00 0.84 C ATOM 0 H VAL B 25 -2.496 -5.179 0.090 1.00 0.64 H new ATOM 0 HA VAL B 25 -1.300 -7.686 0.853 1.00 0.68 H new ATOM 0 HB VAL B 25 -1.839 -5.069 2.326 1.00 0.77 H new ATOM 0 HG11 VAL B 25 -0.252 -5.846 4.039 1.00 0.84 H new ATOM 0 HG12 VAL B 25 -1.699 -6.877 3.950 1.00 0.84 H new ATOM 0 HG13 VAL B 25 -0.167 -7.430 3.233 1.00 0.84 H new ATOM 0 HG21 VAL B 25 0.590 -4.700 2.041 1.00 0.84 H new ATOM 0 HG22 VAL B 25 0.704 -6.223 1.127 1.00 0.84 H new ATOM 0 HG23 VAL B 25 -0.245 -4.865 0.479 1.00 0.84 H new ATOM 438 N PHE B 26 -4.153 -6.710 2.204 1.00 0.63 N ATOM 439 CA PHE B 26 -5.347 -7.087 2.962 1.00 0.65 C ATOM 440 C PHE B 26 -6.100 -8.257 2.324 1.00 0.60 C ATOM 441 O PHE B 26 -6.424 -9.237 2.990 1.00 0.61 O ATOM 442 CB PHE B 26 -6.272 -5.863 3.059 1.00 0.67 C ATOM 443 CG PHE B 26 -5.823 -4.822 4.057 1.00 0.74 C ATOM 444 CD1 PHE B 26 -4.483 -4.688 4.397 1.00 0.79 C ATOM 445 CD2 PHE B 26 -6.743 -3.971 4.648 1.00 0.85 C ATOM 446 CE1 PHE B 26 -4.072 -3.734 5.304 1.00 0.87 C ATOM 447 CE2 PHE B 26 -6.336 -3.013 5.558 1.00 0.93 C ATOM 448 CZ PHE B 26 -5.000 -2.895 5.888 1.00 0.92 C ATOM 0 H PHE B 26 -4.194 -5.759 1.836 1.00 0.63 H new ATOM 0 HA PHE B 26 -5.031 -7.416 3.952 1.00 0.65 H new ATOM 0 HB2 PHE B 26 -6.345 -5.399 2.076 1.00 0.67 H new ATOM 0 HB3 PHE B 26 -7.273 -6.199 3.328 1.00 0.67 H new ATOM 0 HD1 PHE B 26 -3.752 -5.341 3.944 1.00 0.79 H new ATOM 0 HD2 PHE B 26 -7.789 -4.057 4.395 1.00 0.85 H new ATOM 0 HE1 PHE B 26 -3.026 -3.643 5.557 1.00 0.87 H new ATOM 0 HE2 PHE B 26 -7.064 -2.356 6.011 1.00 0.93 H new ATOM 0 HZ PHE B 26 -4.682 -2.149 6.601 1.00 0.92 H new