USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 20 ASN : amide:sc= 1.03 K(o=1.9,f=-6.1!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.915 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.057) USER MOD Single : A 24 ASN : amide:sc= 0.249 X(o=0.25,f=-0.2) USER MOD Single : A 26 SER OG : rot 33:sc= 0.652 USER MOD Single : A 27 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.179 0.655 2.916 1.00 0.00 N ATOM 246 CA VAL A 16 4.987 -0.196 2.776 1.00 0.00 C ATOM 247 C VAL A 16 4.171 0.223 1.553 1.00 0.00 C ATOM 248 O VAL A 16 4.060 1.402 1.222 1.00 0.00 O ATOM 249 CB VAL A 16 4.145 -0.172 4.072 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.701 -0.682 3.919 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.823 -1.064 5.120 1.00 0.00 C ATOM 0 HA VAL A 16 5.305 -1.226 2.617 1.00 0.00 H new ATOM 0 HB VAL A 16 4.090 0.878 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.192 -0.626 4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.172 -0.065 3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.715 -1.716 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.237 -1.055 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.889 -2.084 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.825 -0.688 5.325 1.00 0.00 H new ATOM 261 N TYR A 17 3.616 -0.784 0.878 1.00 0.00 N ATOM 262 CA TYR A 17 2.822 -0.679 -0.344 1.00 0.00 C ATOM 263 C TYR A 17 1.842 -1.856 -0.419 1.00 0.00 C ATOM 264 O TYR A 17 1.841 -2.720 0.453 1.00 0.00 O ATOM 265 CB TYR A 17 3.772 -0.669 -1.557 1.00 0.00 C ATOM 266 CG TYR A 17 4.636 -1.906 -1.741 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.807 -2.036 -0.973 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.319 -2.886 -2.706 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.689 -3.104 -1.197 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.204 -3.960 -2.933 1.00 0.00 C ATOM 271 CZ TYR A 17 6.406 -4.052 -2.199 1.00 0.00 C ATOM 272 OH TYR A 17 7.275 -5.068 -2.442 1.00 0.00 O ATOM 0 H TYR A 17 3.715 -1.750 1.189 1.00 0.00 H new ATOM 0 HA TYR A 17 2.244 0.245 -0.344 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.175 -0.530 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.428 0.198 -1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.029 -1.309 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.400 -2.813 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.585 -3.199 -0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.962 -4.713 -3.669 1.00 0.00 H new ATOM 0 HH TYR A 17 6.926 -5.631 -3.164 1.00 0.00 H new ATOM 282 N TYR A 18 1.029 -1.925 -1.472 1.00 0.00 N ATOM 283 CA TYR A 18 0.173 -3.072 -1.770 1.00 0.00 C ATOM 284 C TYR A 18 0.571 -3.731 -3.086 1.00 0.00 C ATOM 285 O TYR A 18 0.875 -3.077 -4.085 1.00 0.00 O ATOM 286 CB TYR A 18 -1.302 -2.672 -1.725 1.00 0.00 C ATOM 287 CG TYR A 18 -1.723 -2.359 -0.307 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.242 -1.190 0.306 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.512 -3.262 0.428 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.448 -0.964 1.668 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.806 -2.990 1.774 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.239 -1.865 2.413 1.00 0.00 C ATOM 293 OH TYR A 18 -2.491 -1.637 3.730 1.00 0.00 O ATOM 0 H TYR A 18 0.945 -1.171 -2.154 1.00 0.00 H new ATOM 0 HA TYR A 18 0.318 -3.826 -0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.468 -1.802 -2.360 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.916 -3.480 -2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.708 -0.459 -0.282 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.889 -4.159 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.005 -0.105 2.149 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.468 -3.643 2.323 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.053 -2.357 4.085 1.00 0.00 H new ATOM 303 N PHE A 19 0.570 -5.060 -3.053 1.00 0.00 N ATOM 304 CA PHE A 19 1.099 -5.939 -4.081 1.00 0.00 C ATOM 305 C PHE A 19 0.018 -6.905 -4.538 1.00 0.00 C ATOM 306 O PHE A 19 -0.507 -7.686 -3.740 1.00 0.00 O ATOM 307 CB PHE A 19 2.286 -6.674 -3.473 1.00 0.00 C ATOM 308 CG PHE A 19 2.946 -7.720 -4.347 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.504 -9.059 -4.324 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.050 -7.365 -5.139 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.191 -10.040 -5.061 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.735 -8.341 -5.875 1.00 0.00 C ATOM 313 CZ PHE A 19 4.314 -9.683 -5.827 1.00 0.00 C ATOM 0 H PHE A 19 0.179 -5.576 -2.265 1.00 0.00 H new ATOM 0 HA PHE A 19 1.421 -5.380 -4.960 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.039 -5.937 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.955 -7.156 -2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.637 -9.331 -3.740 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.373 -6.335 -5.181 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.856 -11.067 -5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.586 -8.063 -6.479 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.854 -10.438 -6.379 1.00 0.00 H new ATOM 323 N ASN A 20 -0.314 -6.834 -5.825 1.00 0.00 N ATOM 324 CA ASN A 20 -1.245 -7.730 -6.476 1.00 0.00 C ATOM 325 C ASN A 20 -0.647 -9.136 -6.605 1.00 0.00 C ATOM 326 O ASN A 20 0.064 -9.435 -7.566 1.00 0.00 O ATOM 327 CB ASN A 20 -1.646 -7.140 -7.827 1.00 0.00 C ATOM 328 CG ASN A 20 -2.767 -7.966 -8.419 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.521 -8.974 -9.065 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.008 -7.600 -8.179 1.00 0.00 N ATOM 0 H ASN A 20 0.072 -6.130 -6.454 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.145 -7.833 -5.870 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.966 -6.105 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.790 -7.131 -8.502 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.783 -8.161 -8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.195 -6.756 -7.638 1.00 0.00 H new ATOM 337 N HIS A 21 -0.955 -10.029 -5.662 1.00 0.00 N ATOM 338 CA HIS A 21 -0.415 -11.394 -5.659 1.00 0.00 C ATOM 339 C HIS A 21 -0.984 -12.311 -6.763 1.00 0.00 C ATOM 340 O HIS A 21 -0.723 -13.511 -6.743 1.00 0.00 O ATOM 341 CB HIS A 21 -0.524 -11.989 -4.247 1.00 0.00 C ATOM 342 CG HIS A 21 -1.925 -12.099 -3.704 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.398 -11.397 -2.598 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.913 -12.910 -4.182 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.668 -11.790 -2.435 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.008 -12.697 -3.371 1.00 0.00 N ATOM 0 H HIS A 21 -1.582 -9.830 -4.882 1.00 0.00 H new ATOM 0 HA HIS A 21 0.640 -11.327 -5.923 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.075 -12.982 -4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.066 -11.376 -3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.850 -13.582 -5.025 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.328 -11.429 -1.660 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.918 -13.148 -3.464 1.00 0.00 H new ATOM 354 N ILE A 22 -1.741 -11.765 -7.728 1.00 0.00 N ATOM 355 CA ILE A 22 -2.235 -12.473 -8.919 1.00 0.00 C ATOM 356 C ILE A 22 -1.379 -12.115 -10.160 1.00 0.00 C ATOM 357 O ILE A 22 -1.341 -12.874 -11.125 1.00 0.00 O ATOM 358 CB ILE A 22 -3.748 -12.169 -9.116 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.557 -12.439 -7.818 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.332 -12.985 -10.286 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.035 -12.030 -7.881 1.00 0.00 C ATOM 0 H ILE A 22 -2.035 -10.789 -7.700 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.135 -13.549 -8.779 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.834 -11.109 -9.356 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.499 -13.502 -7.586 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -11.906 -6.994 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.391 -12.752 -10.400 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.804 -12.732 -11.205 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.215 -14.049 -10.082 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.516 -12.257 -6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.108 -10.961 -8.079 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.531 -12.582 -8.679 1.00 0.00 H new ATOM 373 N THR A 23 -0.659 -10.983 -10.130 1.00 0.00 N ATOM 374 CA THR A 23 0.069 -10.406 -11.284 1.00 0.00 C ATOM 375 C THR A 23 1.456 -9.848 -10.947 1.00 0.00 C ATOM 376 O THR A 23 2.162 -9.398 -11.846 1.00 0.00 O ATOM 377 CB THR A 23 -0.716 -9.223 -11.875 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.828 -8.222 -10.885 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.115 -9.591 -12.375 1.00 0.00 C ATOM 0 H THR A 23 -0.561 -10.424 -9.282 1.00 0.00 H new ATOM 0 HA THR A 23 0.178 -11.242 -11.975 1.00 0.00 H new ATOM 0 HB THR A 23 -0.161 -8.877 -12.747 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.167 -8.619 -10.055 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.603 -8.703 -12.777 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.035 -10.346 -13.157 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.705 -9.986 -11.548 1.00 0.00 H new ATOM 387 N ASN A 24 1.828 -9.824 -9.664 1.00 0.00 N ATOM 388 CA ASN A 24 2.995 -9.151 -9.101 1.00 0.00 C ATOM 389 C ASN A 24 3.050 -7.628 -9.360 1.00 0.00 C ATOM 390 O ASN A 24 4.124 -7.037 -9.214 1.00 0.00 O ATOM 391 CB ASN A 24 4.299 -9.942 -9.357 1.00 0.00 C ATOM 392 CG ASN A 24 4.893 -9.831 -10.754 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.028 -10.809 -11.472 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.327 -8.650 -11.147 1.00 0.00 N ATOM 0 H ASN A 24 1.285 -10.306 -8.948 1.00 0.00 H new ATOM 0 HA ASN A 24 2.875 -9.170 -8.018 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.048 -9.608 -8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.107 -10.995 -9.150 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.779 -8.549 -12.056 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.211 -7.837 -10.542 1.00 0.00 H new ATOM 401 N ALA A 25 1.936 -6.979 -9.747 1.00 0.00 N ATOM 402 CA ALA A 25 1.888 -5.513 -9.789 1.00 0.00 C ATOM 403 C ALA A 25 1.965 -4.922 -8.361 1.00 0.00 C ATOM 404 O ALA A 25 1.583 -5.580 -7.394 1.00 0.00 O ATOM 405 CB ALA A 25 0.613 -5.076 -10.515 1.00 0.00 C ATOM 0 H ALA A 25 1.072 -7.441 -10.030 1.00 0.00 H new ATOM 0 HA ALA A 25 2.750 -5.132 -10.337 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.569 -3.987 -10.551 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.618 -5.472 -11.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.258 -5.457 -9.982 1.00 0.00 H new ATOM 411 N SER A 26 2.430 -3.675 -8.212 1.00 0.00 N ATOM 412 CA SER A 26 2.669 -3.058 -6.894 1.00 0.00 C ATOM 413 C SER A 26 2.431 -1.548 -6.903 1.00 0.00 C ATOM 414 O SER A 26 3.031 -0.860 -7.733 1.00 0.00 O ATOM 415 CB SER A 26 4.117 -3.315 -6.460 1.00 0.00 C ATOM 416 OG SER A 26 5.009 -2.726 -7.384 1.00 0.00 O ATOM 0 H SER A 26 2.652 -3.064 -8.998 1.00 0.00 H new ATOM 0 HA SER A 26 1.962 -3.511 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.286 -2.903 -5.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.302 -4.387 -6.396 1.00 0.00 H new ATOM 0 HG SER A 26 4.611 -1.908 -7.747 1.00 0.00 H new ATOM 422 N GLN A 27 1.622 -1.030 -5.969 1.00 0.00 N ATOM 423 CA GLN A 27 1.396 0.410 -5.802 1.00 0.00 C ATOM 424 C GLN A 27 1.182 0.808 -4.336 1.00 0.00 C ATOM 425 O GLN A 27 0.876 -0.020 -3.484 1.00 0.00 O ATOM 426 CB GLN A 27 0.206 0.877 -6.671 1.00 0.00 C ATOM 427 CG GLN A 27 0.662 1.635 -7.930 1.00 0.00 C ATOM 428 CD GLN A 27 1.470 2.901 -7.630 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.486 3.430 -6.525 1.00 0.00 O ATOM 430 NE2 GLN A 27 2.199 3.416 -8.598 1.00 0.00 N ATOM 0 H GLN A 27 1.103 -1.603 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 27 2.302 0.914 -6.138 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.387 0.011 -6.966 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.443 1.521 -6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.265 0.968 -8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.215 1.906 -8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.196 2.986 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.767 4.245 -8.423 1.00 0.00 H new