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= 0.839 K(o=1.8,f=-5.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -86:sc= 0.946 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= -0.0808 X(o=-0.081,f=0) USER MOD Single : A 24 ASN : amide:sc= 0.728 K(o=0.73,f=-0.12) USER MOD Single : A 26 SER OG : rot 28:sc= 0.107 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.298 1.032 2.679 1.00 0.00 N ATOM 246 CA VAL A 16 5.080 0.219 2.528 1.00 0.00 C ATOM 247 C VAL A 16 4.402 0.540 1.201 1.00 0.00 C ATOM 248 O VAL A 16 4.383 1.683 0.750 1.00 0.00 O ATOM 249 CB VAL A 16 4.122 0.456 3.722 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.638 0.146 3.456 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.556 -0.443 4.886 1.00 0.00 C ATOM 0 HA VAL A 16 5.352 -0.837 2.525 1.00 0.00 H new ATOM 0 HB VAL A 16 4.193 1.523 3.931 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.057 0.346 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.275 0.775 2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.529 -0.903 3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.890 -0.287 5.734 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.510 -1.487 4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.577 -0.195 5.176 1.00 0.00 H new ATOM 261 N TYR A 17 3.842 -0.502 0.590 1.00 0.00 N ATOM 262 CA TYR A 17 3.072 -0.438 -0.645 1.00 0.00 C ATOM 263 C TYR A 17 2.013 -1.545 -0.653 1.00 0.00 C ATOM 264 O TYR A 17 1.876 -2.303 0.307 1.00 0.00 O ATOM 265 CB TYR A 17 4.033 -0.534 -1.842 1.00 0.00 C ATOM 266 CG TYR A 17 4.813 -1.826 -1.964 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.002 -1.962 -1.229 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.412 -2.844 -2.853 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.829 -3.079 -1.420 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.243 -3.959 -3.053 1.00 0.00 C ATOM 271 CZ TYR A 17 6.470 -4.064 -2.364 1.00 0.00 C ATOM 272 OH TYR A 17 7.280 -5.138 -2.576 1.00 0.00 O ATOM 0 H TYR A 17 3.917 -1.450 0.958 1.00 0.00 H new ATOM 0 HA TYR A 17 2.542 0.512 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.458 -0.392 -2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.742 0.291 -1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.281 -1.203 -0.513 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.471 -2.767 -3.377 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.738 -3.185 -0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.942 -4.739 -3.737 1.00 0.00 H new ATOM 0 HH TYR A 17 6.882 -5.719 -3.258 1.00 0.00 H new ATOM 282 N TYR A 18 1.264 -1.649 -1.744 1.00 0.00 N ATOM 283 CA TYR A 18 0.234 -2.659 -1.951 1.00 0.00 C ATOM 284 C TYR A 18 0.563 -3.452 -3.212 1.00 0.00 C ATOM 285 O TYR A 18 0.887 -2.868 -4.245 1.00 0.00 O ATOM 286 CB TYR A 18 -1.149 -1.997 -1.955 1.00 0.00 C ATOM 287 CG TYR A 18 -1.390 -1.269 -0.647 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.972 -1.945 0.440 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.875 0.029 -0.474 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.013 -1.337 1.706 1.00 0.00 C ATOM 291 CE2 TYR A 18 -0.862 0.621 0.797 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.431 -0.062 1.895 1.00 0.00 C ATOM 293 OH TYR A 18 -1.447 0.517 3.126 1.00 0.00 O ATOM 0 H TYR A 18 1.360 -1.012 -2.535 1.00 0.00 H new ATOM 0 HA TYR A 18 0.210 -3.379 -1.133 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.222 -1.297 -2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.920 -2.752 -2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.388 -2.932 0.302 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.488 0.572 -1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.488 -1.843 2.534 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.418 1.596 0.936 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.005 1.390 3.082 1.00 0.00 H new ATOM 303 N PHE A 19 0.530 -4.781 -3.105 1.00 0.00 N ATOM 304 CA PHE A 19 1.012 -5.722 -4.117 1.00 0.00 C ATOM 305 C PHE A 19 -0.077 -6.716 -4.515 1.00 0.00 C ATOM 306 O PHE A 19 -0.796 -7.207 -3.653 1.00 0.00 O ATOM 307 CB PHE A 19 2.212 -6.462 -3.518 1.00 0.00 C ATOM 308 CG PHE A 19 2.869 -7.477 -4.429 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.875 -7.063 -5.320 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.509 -8.838 -4.366 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.562 -8.006 -6.098 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.197 -9.784 -5.148 1.00 0.00 C ATOM 313 CZ PHE A 19 4.236 -9.371 -5.998 1.00 0.00 C ATOM 0 H PHE A 19 0.153 -5.249 -2.281 1.00 0.00 H new ATOM 0 HA PHE A 19 1.297 -5.182 -5.020 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.960 -5.727 -3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.888 -6.970 -2.610 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.120 -6.015 -5.405 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.705 -9.155 -3.718 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.341 -7.685 -6.774 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.926 -10.828 -5.095 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.785 -10.101 -6.575 1.00 0.00 H new ATOM 323 N ASN A 20 -0.184 -7.048 -5.802 1.00 0.00 N ATOM 324 CA ASN A 20 -1.132 -8.036 -6.298 1.00 0.00 C ATOM 325 C ASN A 20 -0.471 -9.408 -6.482 1.00 0.00 C ATOM 326 O ASN A 20 0.242 -9.636 -7.463 1.00 0.00 O ATOM 327 CB ASN A 20 -1.752 -7.540 -7.601 1.00 0.00 C ATOM 328 CG ASN A 20 -2.843 -8.498 -8.040 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.585 -9.431 -8.789 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.047 -8.329 -7.539 1.00 0.00 N ATOM 0 H ASN A 20 0.392 -6.632 -6.534 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.922 -8.164 -5.558 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.165 -6.541 -7.462 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.987 -7.464 -8.374 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.793 -8.984 -7.772 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.235 -7.543 -6.917 1.00 0.00 H new ATOM 337 N HIS A 21 -0.738 -10.348 -5.570 1.00 0.00 N ATOM 338 CA HIS A 21 -0.105 -11.673 -5.618 1.00 0.00 C ATOM 339 C HIS A 21 -0.583 -12.586 -6.766 1.00 0.00 C ATOM 340 O HIS A 21 -0.040 -13.676 -6.924 1.00 0.00 O ATOM 341 CB HIS A 21 -0.153 -12.344 -4.231 1.00 0.00 C ATOM 342 CG HIS A 21 -1.402 -13.116 -3.877 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.422 -14.249 -3.066 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.679 -12.831 -4.267 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.705 -14.622 -2.982 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.485 -13.790 -3.694 1.00 0.00 N ATOM 0 H HIS A 21 -1.385 -10.219 -4.792 1.00 0.00 H new ATOM 0 HA HIS A 21 0.941 -11.503 -5.873 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.696 -13.023 -4.156 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.010 -11.570 -3.477 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.995 -12.015 -4.900 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.063 -15.472 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.498 -13.857 -3.793 1.00 0.00 H new ATOM 354 N ILE A 22 -1.548 -12.146 -7.592 1.00 0.00 N ATOM 355 CA ILE A 22 -1.995 -12.872 -8.795 1.00 0.00 C ATOM 356 C ILE A 22 -1.207 -12.431 -10.045 1.00 0.00 C ATOM 357 O ILE A 22 -1.108 -13.191 -11.006 1.00 0.00 O ATOM 358 CB ILE A 22 -3.517 -12.661 -9.030 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.388 -12.751 -7.757 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.067 -13.629 -10.095 1.00 0.00 C ATOM 361 CD1 ILE A 22 -4.366 -14.100 -7.028 1.00 0.00 C ATOM 0 H ILE A 22 -2.045 -11.268 -7.442 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.804 -13.932 -8.626 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.590 -11.633 -9.385 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.062 -11.978 -7.061 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.419 -12.522 -8.028 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.134 -13.451 -10.232 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.548 -13.464 -11.039 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.909 -14.657 -9.769 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.011 -14.050 -6.151 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.724 -14.882 -7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.347 -14.329 -6.716 1.00 0.00 H new ATOM 373 N THR A 23 -0.640 -11.215 -10.042 1.00 0.00 N ATOM 374 CA THR A 23 -0.049 -10.577 -11.236 1.00 0.00 C ATOM 375 C THR A 23 1.325 -9.943 -11.031 1.00 0.00 C ATOM 376 O THR A 23 1.947 -9.553 -12.017 1.00 0.00 O ATOM 377 CB THR A 23 -0.968 -9.458 -11.755 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.123 -8.491 -10.738 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.352 -9.945 -12.189 1.00 0.00 C ATOM 0 H THR A 23 -0.577 -10.638 -9.203 1.00 0.00 H new ATOM 0 HA THR A 23 0.065 -11.402 -11.939 1.00 0.00 H new ATOM 0 HB THR A 23 -0.490 -9.044 -12.643 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.853 -8.758 -10.142 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.941 -9.099 -12.542 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.246 -10.674 -12.992 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.856 -10.410 -11.342 1.00 0.00 H new ATOM 387 N ASN A 24 1.793 -9.800 -9.785 1.00 0.00 N ATOM 388 CA ASN A 24 2.984 -9.029 -9.420 1.00 0.00 C ATOM 389 C ASN A 24 2.821 -7.506 -9.663 1.00 0.00 C ATOM 390 O ASN A 24 3.813 -6.776 -9.628 1.00 0.00 O ATOM 391 CB ASN A 24 4.235 -9.677 -10.068 1.00 0.00 C ATOM 392 CG ASN A 24 5.547 -9.452 -9.327 1.00 0.00 C ATOM 393 OD1 ASN A 24 6.133 -10.369 -8.774 1.00 0.00 O ATOM 394 ND2 ASN A 24 6.048 -8.238 -9.290 1.00 0.00 N ATOM 0 H ASN A 24 1.338 -10.231 -8.980 1.00 0.00 H new ATOM 0 HA ASN A 24 3.130 -9.079 -8.341 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.065 -10.750 -10.152 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.339 -9.290 -11.082 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.925 -8.063 -8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.560 -7.471 -9.752 1.00 0.00 H new ATOM 401 N ALA A 25 1.598 -6.994 -9.903 1.00 0.00 N ATOM 402 CA ALA A 25 1.377 -5.544 -9.920 1.00 0.00 C ATOM 403 C ALA A 25 1.611 -4.924 -8.523 1.00 0.00 C ATOM 404 O ALA A 25 1.489 -5.604 -7.503 1.00 0.00 O ATOM 405 CB ALA A 25 -0.037 -5.254 -10.439 1.00 0.00 C ATOM 0 H ALA A 25 0.765 -7.555 -10.084 1.00 0.00 H new ATOM 0 HA ALA A 25 2.099 -5.080 -10.592 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.206 -4.177 -10.453 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.143 -5.651 -11.449 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.769 -5.727 -9.784 1.00 0.00 H new ATOM 411 N SER A 26 1.918 -3.621 -8.463 1.00 0.00 N ATOM 412 CA SER A 26 2.194 -2.908 -7.208 1.00 0.00 C ATOM 413 C SER A 26 1.817 -1.425 -7.293 1.00 0.00 C ATOM 414 O SER A 26 2.143 -0.785 -8.293 1.00 0.00 O ATOM 415 CB SER A 26 3.683 -3.010 -6.857 1.00 0.00 C ATOM 416 OG SER A 26 4.471 -2.404 -7.867 1.00 0.00 O ATOM 0 H SER A 26 1.982 -3.028 -9.290 1.00 0.00 H new ATOM 0 HA SER A 26 1.585 -3.379 -6.437 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.872 -2.525 -5.899 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.966 -4.057 -6.745 1.00 0.00 H new ATOM 0 HG SER A 26 3.952 -1.699 -8.308 1.00 0.00 H new ATOM 422 N GLN A 27 1.236 -0.871 -6.223 1.00 0.00 N ATOM 423 CA GLN A 27 0.912 0.554 -6.081 1.00 0.00 C ATOM 424 C GLN A 27 1.287 1.057 -4.681 1.00 0.00 C ATOM 425 O GLN A 27 1.274 0.282 -3.729 1.00 0.00 O ATOM 426 CB GLN A 27 -0.589 0.788 -6.356 1.00 0.00 C ATOM 427 CG GLN A 27 -1.522 0.237 -5.257 1.00 0.00 C ATOM 428 CD GLN A 27 -2.998 0.503 -5.534 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.504 0.295 -6.625 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.742 0.982 -4.556 1.00 0.00 N ATOM 0 H GLN A 27 0.970 -1.419 -5.405 1.00 0.00 H new ATOM 0 HA GLN A 27 1.493 1.117 -6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.765 1.858 -6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.850 0.323 -7.307 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.365 -0.837 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.252 0.686 -4.301 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.329 1.159 -3.641 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.731 1.175 -4.715 1.00 0.00 H new