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= 0.499 K(o=0.64,f=-10!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.142 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= -0.377 X(o=-0.38,f=-0.026) USER MOD Single : A 24 ASN : amide:sc= 0.224 K(o=0.22,f=-0.88) USER MOD Single : A 26 SER OG : rot 30:sc= 0.835 USER MOD Single : A 27 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.687 0.951 2.719 1.00 0.00 N ATOM 246 CA VAL A 16 4.545 0.027 2.641 1.00 0.00 C ATOM 247 C VAL A 16 3.806 0.238 1.325 1.00 0.00 C ATOM 248 O VAL A 16 3.568 1.363 0.893 1.00 0.00 O ATOM 249 CB VAL A 16 3.599 0.219 3.849 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.194 -0.381 3.665 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.219 -0.451 5.080 1.00 0.00 C ATOM 0 HA VAL A 16 4.914 -0.998 2.675 1.00 0.00 H new ATOM 0 HB VAL A 16 3.482 1.297 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.600 -0.199 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.709 0.085 2.807 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.276 -1.455 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.558 -0.320 5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.355 -1.515 4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.186 0.005 5.294 1.00 0.00 H new ATOM 261 N TYR A 17 3.445 -0.883 0.697 1.00 0.00 N ATOM 262 CA TYR A 17 2.693 -0.940 -0.552 1.00 0.00 C ATOM 263 C TYR A 17 1.736 -2.132 -0.527 1.00 0.00 C ATOM 264 O TYR A 17 1.720 -2.915 0.420 1.00 0.00 O ATOM 265 CB TYR A 17 3.676 -1.051 -1.738 1.00 0.00 C ATOM 266 CG TYR A 17 4.574 -2.280 -1.752 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.729 -2.282 -0.949 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.294 -3.398 -2.573 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.624 -3.365 -0.982 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.188 -4.489 -2.616 1.00 0.00 C ATOM 271 CZ TYR A 17 6.367 -4.460 -1.836 1.00 0.00 C ATOM 272 OH TYR A 17 7.218 -5.522 -1.861 1.00 0.00 O ATOM 0 H TYR A 17 3.678 -1.807 1.060 1.00 0.00 H new ATOM 0 HA TYR A 17 2.104 -0.030 -0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.100 -1.037 -2.663 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.309 -0.164 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.930 -1.442 -0.300 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.393 -3.416 -3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.505 -3.360 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.973 -5.342 -3.242 1.00 0.00 H new ATOM 0 HH TYR A 17 6.892 -6.187 -2.502 1.00 0.00 H new ATOM 282 N TYR A 18 0.978 -2.301 -1.605 1.00 0.00 N ATOM 283 CA TYR A 18 0.124 -3.452 -1.855 1.00 0.00 C ATOM 284 C TYR A 18 0.526 -4.099 -3.181 1.00 0.00 C ATOM 285 O TYR A 18 0.906 -3.432 -4.143 1.00 0.00 O ATOM 286 CB TYR A 18 -1.352 -3.044 -1.781 1.00 0.00 C ATOM 287 CG TYR A 18 -1.761 -2.634 -0.381 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.227 -1.469 0.189 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.607 -3.453 0.388 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.362 -1.222 1.558 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.864 -3.138 1.728 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.176 -2.068 2.345 1.00 0.00 C ATOM 293 OH TYR A 18 -2.336 -1.834 3.675 1.00 0.00 O ATOM 0 H TYR A 18 0.942 -1.612 -2.356 1.00 0.00 H new ATOM 0 HA TYR A 18 0.259 -4.209 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.534 -2.217 -2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.974 -3.876 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.707 -0.757 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.060 -4.327 -0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.847 -0.389 2.012 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.587 -3.712 2.289 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.929 -2.514 4.058 1.00 0.00 H new ATOM 303 N PHE A 19 0.453 -5.423 -3.220 1.00 0.00 N ATOM 304 CA PHE A 19 0.976 -6.272 -4.280 1.00 0.00 C ATOM 305 C PHE A 19 -0.122 -7.161 -4.846 1.00 0.00 C ATOM 306 O PHE A 19 -0.704 -7.960 -4.115 1.00 0.00 O ATOM 307 CB PHE A 19 2.093 -7.101 -3.652 1.00 0.00 C ATOM 308 CG PHE A 19 2.776 -8.089 -4.566 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.234 -9.375 -4.757 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.002 -7.747 -5.157 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.935 -10.331 -5.511 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.701 -8.696 -5.913 1.00 0.00 C ATOM 313 CZ PHE A 19 4.170 -9.989 -6.091 1.00 0.00 C ATOM 0 H PHE A 19 0.005 -5.959 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 19 1.355 -5.681 -5.114 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.847 -6.420 -3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.681 -7.646 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.278 -9.627 -4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.406 -6.754 -5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.528 -11.322 -5.644 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.649 -8.436 -6.361 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.712 -10.719 -6.674 1.00 0.00 H new ATOM 323 N ASN A 20 -0.408 -7.026 -6.139 1.00 0.00 N ATOM 324 CA ASN A 20 -1.304 -7.916 -6.856 1.00 0.00 C ATOM 325 C ASN A 20 -0.715 -9.330 -6.898 1.00 0.00 C ATOM 326 O ASN A 20 0.176 -9.603 -7.700 1.00 0.00 O ATOM 327 CB ASN A 20 -1.581 -7.361 -8.254 1.00 0.00 C ATOM 328 CG ASN A 20 -2.700 -8.134 -8.925 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.617 -9.340 -9.093 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.791 -7.495 -9.291 1.00 0.00 N ATOM 0 H ASN A 20 -0.017 -6.285 -6.721 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.259 -7.978 -6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.850 -6.307 -8.186 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.677 -7.420 -8.860 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.565 -8.008 -9.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.863 -6.487 -9.152 1.00 0.00 H new ATOM 337 N HIS A 21 -1.196 -10.242 -6.051 1.00 0.00 N ATOM 338 CA HIS A 21 -0.660 -11.608 -6.012 1.00 0.00 C ATOM 339 C HIS A 21 -1.115 -12.495 -7.186 1.00 0.00 C ATOM 340 O HIS A 21 -0.769 -13.674 -7.219 1.00 0.00 O ATOM 341 CB HIS A 21 -0.935 -12.233 -4.642 1.00 0.00 C ATOM 342 CG HIS A 21 -2.400 -12.439 -4.352 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.158 -11.636 -3.505 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.207 -13.386 -4.915 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.408 -12.109 -3.577 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.472 -13.160 -4.417 1.00 0.00 N ATOM 0 H HIS A 21 -1.950 -10.064 -5.387 1.00 0.00 H new ATOM 0 HA HIS A 21 0.419 -11.539 -6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.423 -13.194 -4.582 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.507 -11.595 -3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.913 -14.158 -5.611 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.250 -11.704 -3.036 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.310 -13.695 -4.645 1.00 0.00 H new ATOM 354 N ILE A 22 -1.869 -11.943 -8.145 1.00 0.00 N ATOM 355 CA ILE A 22 -2.295 -12.608 -9.382 1.00 0.00 C ATOM 356 C ILE A 22 -1.355 -12.223 -10.546 1.00 0.00 C ATOM 357 O ILE A 22 -1.099 -13.051 -11.417 1.00 0.00 O ATOM 358 CB ILE A 22 -3.779 -12.267 -9.706 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.690 -12.263 -8.447 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.313 -13.257 -10.759 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.137 -11.820 -8.702 1.00 0.00 C ATOM 0 H ILE A 22 -2.212 -10.985 -8.078 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.231 -13.687 -9.243 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.803 -11.252 -10.102 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.702 -13.266 -8.021 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.249 -11.604 -7.699 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.352 -13.020 -10.987 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.715 -13.180 -11.667 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.250 -14.273 -10.368 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.696 -11.849 -7.767 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.142 -10.804 -9.097 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.601 -12.492 -9.424 1.00 0.00 H new ATOM 373 N THR A 23 -0.810 -10.994 -10.551 1.00 0.00 N ATOM 374 CA THR A 23 0.034 -10.459 -11.640 1.00 0.00 C ATOM 375 C THR A 23 1.461 -10.079 -11.231 1.00 0.00 C ATOM 376 O THR A 23 2.319 -9.970 -12.106 1.00 0.00 O ATOM 377 CB THR A 23 -0.607 -9.219 -12.287 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.588 -8.131 -11.388 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.052 -9.441 -12.739 1.00 0.00 C ATOM 0 H THR A 23 -0.944 -10.332 -9.787 1.00 0.00 H new ATOM 0 HA THR A 23 0.102 -11.291 -12.341 1.00 0.00 H new ATOM 0 HB THR A 23 -0.009 -9.009 -13.174 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.997 -7.348 -11.813 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.438 -8.525 -13.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.084 -10.244 -13.475 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.665 -9.712 -11.879 1.00 0.00 H new ATOM 387 N ASN A 24 1.728 -9.898 -9.930 1.00 0.00 N ATOM 388 CA ASN A 24 2.935 -9.348 -9.296 1.00 0.00 C ATOM 389 C ASN A 24 3.014 -7.804 -9.306 1.00 0.00 C ATOM 390 O ASN A 24 4.001 -7.255 -8.817 1.00 0.00 O ATOM 391 CB ASN A 24 4.239 -10.000 -9.807 1.00 0.00 C ATOM 392 CG ASN A 24 4.200 -11.520 -9.811 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.515 -12.174 -8.829 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.817 -12.112 -10.924 1.00 0.00 N ATOM 0 H ASN A 24 1.037 -10.158 -9.227 1.00 0.00 H new ATOM 0 HA ASN A 24 2.834 -9.625 -8.247 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.439 -9.648 -10.819 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.069 -9.668 -9.184 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.781 -13.130 -10.974 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.557 -11.552 -11.736 1.00 0.00 H new ATOM 401 N ALA A 25 2.013 -7.084 -9.840 1.00 0.00 N ATOM 402 CA ALA A 25 2.065 -5.618 -9.881 1.00 0.00 C ATOM 403 C ALA A 25 1.977 -4.992 -8.471 1.00 0.00 C ATOM 404 O ALA A 25 1.044 -5.263 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 0.923 -5.115 -10.773 1.00 0.00 C ATOM 0 H ALA A 25 1.169 -7.490 -10.244 1.00 0.00 H new ATOM 0 HA ALA A 25 3.027 -5.312 -10.293 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.947 -4.026 -10.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.041 -5.519 -11.778 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.032 -5.442 -10.361 1.00 0.00 H new ATOM 411 N SER A 26 2.899 -4.080 -8.142 1.00 0.00 N ATOM 412 CA SER A 26 3.038 -3.462 -6.815 1.00 0.00 C ATOM 413 C SER A 26 2.696 -1.971 -6.851 1.00 0.00 C ATOM 414 O SER A 26 3.324 -1.233 -7.613 1.00 0.00 O ATOM 415 CB SER A 26 4.481 -3.636 -6.330 1.00 0.00 C ATOM 416 OG SER A 26 5.358 -2.996 -7.240 1.00 0.00 O ATOM 0 H SER A 26 3.590 -3.740 -8.811 1.00 0.00 H new ATOM 0 HA SER A 26 2.342 -3.954 -6.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.597 -3.209 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.727 -4.695 -6.253 1.00 0.00 H new ATOM 0 HG SER A 26 4.902 -2.232 -7.651 1.00 0.00 H new ATOM 422 N GLN A 27 1.750 -1.522 -6.016 1.00 0.00 N ATOM 423 CA GLN A 27 1.315 -0.125 -5.964 1.00 0.00 C ATOM 424 C GLN A 27 1.048 0.341 -4.522 1.00 0.00 C ATOM 425 O GLN A 27 0.632 -0.428 -3.658 1.00 0.00 O ATOM 426 CB GLN A 27 0.078 0.026 -6.876 1.00 0.00 C ATOM 427 CG GLN A 27 -0.429 1.465 -7.077 1.00 0.00 C ATOM 428 CD GLN A 27 0.669 2.425 -7.530 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.388 2.989 -6.718 1.00 0.00 O ATOM 430 NE2 GLN A 27 0.855 2.628 -8.819 1.00 0.00 N ATOM 0 H GLN A 27 1.263 -2.125 -5.353 1.00 0.00 H new ATOM 0 HA GLN A 27 2.110 0.525 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.315 -0.396 -7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.733 -0.571 -6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.230 1.463 -7.816 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.858 1.827 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.258 2.160 -9.500 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.596 3.253 -9.135 1.00 0.00 H new