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= 0.953 K(o=2,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -46:sc= 1.06 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= -0.306 X(o=-0.31,f=-0.018) USER MOD Single : A 24 ASN : amide:sc= 0.278 K(o=0.28,f=-0.89) USER MOD Single : A 26 SER OG : rot 34:sc= 0.683 USER MOD Single : A 27 GLN : amide:sc= -0.0953 X(o=-0.095,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.744 1.032 2.637 1.00 0.00 N ATOM 246 CA VAL A 16 4.572 0.143 2.624 1.00 0.00 C ATOM 247 C VAL A 16 3.788 0.342 1.333 1.00 0.00 C ATOM 248 O VAL A 16 3.619 1.462 0.849 1.00 0.00 O ATOM 249 CB VAL A 16 3.688 0.408 3.866 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.221 -0.035 3.729 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.273 -0.349 5.062 1.00 0.00 C ATOM 0 HA VAL A 16 4.903 -0.895 2.665 1.00 0.00 H new ATOM 0 HB VAL A 16 3.688 1.491 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.685 0.193 4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.757 0.496 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.181 -1.108 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.657 -0.169 5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.291 -1.417 4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.288 -0.001 5.252 1.00 0.00 H new ATOM 261 N TYR A 17 3.317 -0.775 0.774 1.00 0.00 N ATOM 262 CA TYR A 17 2.555 -0.800 -0.470 1.00 0.00 C ATOM 263 C TYR A 17 1.570 -1.972 -0.489 1.00 0.00 C ATOM 264 O TYR A 17 1.551 -2.806 0.416 1.00 0.00 O ATOM 265 CB TYR A 17 3.574 -0.931 -1.631 1.00 0.00 C ATOM 266 CG TYR A 17 4.443 -2.187 -1.643 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.625 -2.189 -0.879 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.126 -3.322 -2.428 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.503 -3.284 -0.912 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.004 -4.427 -2.468 1.00 0.00 C ATOM 271 CZ TYR A 17 6.204 -4.399 -1.723 1.00 0.00 C ATOM 272 OH TYR A 17 7.036 -5.473 -1.736 1.00 0.00 O ATOM 0 H TYR A 17 3.458 -1.699 1.181 1.00 0.00 H new ATOM 0 HA TYR A 17 1.967 0.113 -0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.025 -0.888 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.232 -0.062 -1.606 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.860 -1.337 -0.259 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.209 -3.343 -2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.405 -3.273 -0.318 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.759 -5.292 -3.067 1.00 0.00 H new ATOM 0 HH TYR A 17 6.683 -6.153 -2.347 1.00 0.00 H new ATOM 282 N TYR A 18 0.811 -2.081 -1.577 1.00 0.00 N ATOM 283 CA TYR A 18 -0.029 -3.224 -1.909 1.00 0.00 C ATOM 284 C TYR A 18 0.439 -3.893 -3.195 1.00 0.00 C ATOM 285 O TYR A 18 0.905 -3.251 -4.137 1.00 0.00 O ATOM 286 CB TYR A 18 -1.496 -2.817 -1.998 1.00 0.00 C ATOM 287 CG TYR A 18 -2.085 -2.698 -0.616 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.677 -1.637 0.204 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.936 -3.696 -0.110 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.998 -1.637 1.558 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.374 -3.624 1.223 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.864 -2.624 2.082 1.00 0.00 C ATOM 293 OH TYR A 18 -3.235 -2.593 3.390 1.00 0.00 O ATOM 0 H TYR A 18 0.764 -1.343 -2.279 1.00 0.00 H new ATOM 0 HA TYR A 18 0.064 -3.954 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.586 -1.866 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.052 -3.555 -2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.112 -0.818 -0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.251 -4.513 -0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.585 -0.882 2.210 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.101 -4.333 1.591 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.833 -3.346 3.578 1.00 0.00 H new ATOM 303 N PHE A 19 0.283 -5.212 -3.211 1.00 0.00 N ATOM 304 CA PHE A 19 0.814 -6.133 -4.198 1.00 0.00 C ATOM 305 C PHE A 19 -0.303 -7.017 -4.740 1.00 0.00 C ATOM 306 O PHE A 19 -0.873 -7.828 -4.010 1.00 0.00 O ATOM 307 CB PHE A 19 1.897 -6.957 -3.507 1.00 0.00 C ATOM 308 CG PHE A 19 2.610 -7.946 -4.397 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.133 -9.265 -4.530 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.774 -7.546 -5.075 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.829 -10.185 -5.333 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.474 -8.466 -5.868 1.00 0.00 C ATOM 313 CZ PHE A 19 4.004 -9.786 -5.998 1.00 0.00 C ATOM 0 H PHE A 19 -0.252 -5.693 -2.488 1.00 0.00 H new ATOM 0 HA PHE A 19 1.240 -5.602 -5.049 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.634 -6.276 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.446 -7.499 -2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.233 -9.569 -4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.129 -6.530 -4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.463 -11.196 -5.440 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.375 -8.161 -6.380 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.545 -10.494 -6.609 1.00 0.00 H new ATOM 323 N ASN A 20 -0.631 -6.845 -6.017 1.00 0.00 N ATOM 324 CA ASN A 20 -1.556 -7.695 -6.743 1.00 0.00 C ATOM 325 C ASN A 20 -0.969 -9.102 -6.927 1.00 0.00 C ATOM 326 O ASN A 20 -0.196 -9.340 -7.855 1.00 0.00 O ATOM 327 CB ASN A 20 -1.880 -7.028 -8.079 1.00 0.00 C ATOM 328 CG ASN A 20 -2.986 -7.793 -8.767 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.724 -8.758 -9.472 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.232 -7.423 -8.549 1.00 0.00 N ATOM 0 H ASN A 20 -0.248 -6.090 -6.586 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.480 -7.816 -6.178 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.184 -5.994 -7.917 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.992 -7.004 -8.711 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.000 -7.944 -8.971 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.428 -6.615 -7.958 1.00 0.00 H new ATOM 337 N HIS A 21 -1.346 -10.059 -6.075 1.00 0.00 N ATOM 338 CA HIS A 21 -0.822 -11.427 -6.154 1.00 0.00 C ATOM 339 C HIS A 21 -1.362 -12.239 -7.347 1.00 0.00 C ATOM 340 O HIS A 21 -1.037 -13.417 -7.465 1.00 0.00 O ATOM 341 CB HIS A 21 -1.009 -12.138 -4.805 1.00 0.00 C ATOM 342 CG HIS A 21 -2.441 -12.341 -4.375 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.020 -11.754 -3.253 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.359 -13.152 -4.980 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.279 -12.207 -3.211 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.514 -13.048 -4.235 1.00 0.00 N ATOM 0 H HIS A 21 -2.015 -9.912 -5.319 1.00 0.00 H new ATOM 0 HA HIS A 21 0.246 -11.353 -6.357 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.521 -13.111 -4.855 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.494 -11.563 -4.036 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.210 -13.754 -5.864 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.005 -11.935 -2.459 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.395 -13.526 -4.427 1.00 0.00 H new ATOM 354 N ILE A 22 -2.163 -11.631 -8.235 1.00 0.00 N ATOM 355 CA ILE A 22 -2.635 -12.246 -9.484 1.00 0.00 C ATOM 356 C ILE A 22 -1.695 -11.874 -10.656 1.00 0.00 C ATOM 357 O ILE A 22 -1.665 -12.572 -11.667 1.00 0.00 O ATOM 358 CB ILE A 22 -4.121 -11.854 -9.734 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.997 -12.158 -8.488 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.688 -12.575 -10.973 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.464 -11.719 -8.601 1.00 0.00 C ATOM 0 H ILE A 22 -2.507 -10.680 -8.102 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.604 -13.333 -9.403 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.147 -10.780 -9.921 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.969 -13.231 -8.296 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.553 -11.667 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.727 -12.281 -11.121 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.104 -12.301 -11.852 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.634 -13.653 -10.823 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.992 -11.975 -7.682 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.510 -10.641 -8.758 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.933 -12.229 -9.443 1.00 0.00 H new ATOM 373 N THR A 23 -0.893 -10.806 -10.515 1.00 0.00 N ATOM 374 CA THR A 23 -0.058 -10.240 -11.596 1.00 0.00 C ATOM 375 C THR A 23 1.368 -9.860 -11.186 1.00 0.00 C ATOM 376 O THR A 23 2.230 -9.767 -12.060 1.00 0.00 O ATOM 377 CB THR A 23 -0.700 -8.963 -12.164 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.844 -8.020 -11.124 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.067 -9.196 -12.808 1.00 0.00 C ATOM 0 H THR A 23 -0.803 -10.301 -9.634 1.00 0.00 H new ATOM 0 HA THR A 23 0.001 -11.047 -12.326 1.00 0.00 H new ATOM 0 HB THR A 23 -0.036 -8.602 -12.950 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.227 -8.458 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.457 -8.251 -13.186 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.965 -9.902 -13.632 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.754 -9.602 -12.066 1.00 0.00 H new ATOM 387 N ASN A 24 1.625 -9.666 -9.886 1.00 0.00 N ATOM 388 CA ASN A 24 2.825 -9.108 -9.251 1.00 0.00 C ATOM 389 C ASN A 24 2.879 -7.565 -9.286 1.00 0.00 C ATOM 390 O ASN A 24 3.894 -6.994 -8.889 1.00 0.00 O ATOM 391 CB ASN A 24 4.136 -9.754 -9.752 1.00 0.00 C ATOM 392 CG ASN A 24 4.117 -11.274 -9.754 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.448 -11.925 -8.776 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.738 -11.870 -10.866 1.00 0.00 N ATOM 0 H ASN A 24 0.930 -9.921 -9.185 1.00 0.00 H new ATOM 0 HA ASN A 24 2.736 -9.379 -8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.338 -9.402 -10.764 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.960 -9.412 -9.125 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.718 -12.889 -10.918 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.464 -11.313 -11.675 1.00 0.00 H new ATOM 401 N ALA A 25 1.824 -6.867 -9.748 1.00 0.00 N ATOM 402 CA ALA A 25 1.823 -5.401 -9.766 1.00 0.00 C ATOM 403 C ALA A 25 1.848 -4.817 -8.339 1.00 0.00 C ATOM 404 O ALA A 25 1.029 -5.193 -7.504 1.00 0.00 O ATOM 405 CB ALA A 25 0.598 -4.911 -10.548 1.00 0.00 C ATOM 0 H ALA A 25 0.971 -7.294 -10.110 1.00 0.00 H new ATOM 0 HA ALA A 25 2.729 -5.051 -10.262 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.590 -3.821 -10.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.642 -5.290 -11.569 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.310 -5.273 -10.066 1.00 0.00 H new ATOM 411 N SER A 26 2.759 -3.877 -8.061 1.00 0.00 N ATOM 412 CA SER A 26 2.940 -3.249 -6.743 1.00 0.00 C ATOM 413 C SER A 26 2.668 -1.745 -6.798 1.00 0.00 C ATOM 414 O SER A 26 3.298 -1.058 -7.606 1.00 0.00 O ATOM 415 CB SER A 26 4.372 -3.468 -6.246 1.00 0.00 C ATOM 416 OG SER A 26 5.280 -2.894 -7.167 1.00 0.00 O ATOM 0 H SER A 26 3.408 -3.522 -8.763 1.00 0.00 H new ATOM 0 HA SER A 26 2.228 -3.713 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.501 -3.017 -5.262 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.572 -4.534 -6.137 1.00 0.00 H new ATOM 0 HG SER A 26 4.883 -2.089 -7.560 1.00 0.00 H new ATOM 422 N GLN A 27 1.797 -1.229 -5.923 1.00 0.00 N ATOM 423 CA GLN A 27 1.477 0.200 -5.859 1.00 0.00 C ATOM 424 C GLN A 27 1.315 0.689 -4.410 1.00 0.00 C ATOM 425 O GLN A 27 0.838 -0.033 -3.536 1.00 0.00 O ATOM 426 CB GLN A 27 0.223 0.462 -6.717 1.00 0.00 C ATOM 427 CG GLN A 27 -0.154 1.944 -6.888 1.00 0.00 C ATOM 428 CD GLN A 27 1.003 2.802 -7.401 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.828 3.277 -6.633 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.117 3.015 -8.696 1.00 0.00 N ATOM 0 H GLN A 27 1.294 -1.793 -5.238 1.00 0.00 H new ATOM 0 HA GLN A 27 2.308 0.778 -6.265 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.380 0.027 -7.704 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.621 -0.062 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.991 2.022 -7.581 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.495 2.339 -5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.431 2.621 -9.340 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.891 3.574 -9.055 1.00 0.00 H new