USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -79:sc= 0.332 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.609 6.637 3.530 1.00 0.00 N ATOM 298 CA TYR A 21 -8.804 5.431 3.708 1.00 0.00 C ATOM 299 C TYR A 21 -9.505 4.401 4.584 1.00 0.00 C ATOM 300 O TYR A 21 -9.623 3.255 4.182 1.00 0.00 O ATOM 301 CB TYR A 21 -7.430 5.814 4.280 1.00 0.00 C ATOM 302 CG TYR A 21 -6.308 4.926 3.782 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.742 5.179 2.513 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.836 3.856 4.557 1.00 0.00 C ATOM 305 CE1 TYR A 21 -4.715 4.358 2.016 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.808 3.026 4.066 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.255 3.271 2.788 1.00 0.00 C ATOM 308 OH TYR A 21 -3.303 2.427 2.300 1.00 0.00 O ATOM 0 HA TYR A 21 -8.666 4.961 2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.210 6.849 4.017 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.469 5.763 5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.100 6.008 1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.261 3.668 5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.280 4.559 1.048 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.443 2.204 4.665 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.105 1.736 2.967 1.00 0.00 H new ATOM 318 N ALA A 22 -10.002 4.790 5.764 1.00 0.00 N ATOM 319 CA ALA A 22 -10.723 3.975 6.734 1.00 0.00 C ATOM 320 C ALA A 22 -12.032 3.402 6.164 1.00 0.00 C ATOM 321 O ALA A 22 -12.389 2.257 6.463 1.00 0.00 O ATOM 322 CB ALA A 22 -11.008 4.827 7.981 1.00 0.00 C ATOM 0 H ALA A 22 -9.901 5.753 6.084 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.098 3.120 6.993 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.547 4.228 8.715 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.067 5.168 8.412 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.612 5.690 7.702 1.00 0.00 H new ATOM 328 N SER A 23 -12.726 4.179 5.325 1.00 0.00 N ATOM 329 CA SER A 23 -13.910 3.739 4.585 1.00 0.00 C ATOM 330 C SER A 23 -13.537 2.699 3.528 1.00 0.00 C ATOM 331 O SER A 23 -14.052 1.576 3.569 1.00 0.00 O ATOM 332 CB SER A 23 -14.599 4.947 3.946 1.00 0.00 C ATOM 333 OG SER A 23 -15.882 4.640 3.449 1.00 0.00 O ATOM 0 H SER A 23 -12.474 5.150 5.139 1.00 0.00 H new ATOM 0 HA SER A 23 -14.604 3.267 5.280 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.681 5.746 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.980 5.326 3.133 1.00 0.00 H new ATOM 0 HG SER A 23 -16.280 5.443 3.053 1.00 0.00 H new ATOM 339 N LEU A 24 -12.589 3.012 2.638 1.00 0.00 N ATOM 340 CA LEU A 24 -12.117 2.076 1.612 1.00 0.00 C ATOM 341 C LEU A 24 -11.492 0.819 2.246 1.00 0.00 C ATOM 342 O LEU A 24 -11.709 -0.296 1.766 1.00 0.00 O ATOM 343 CB LEU A 24 -11.182 2.826 0.654 1.00 0.00 C ATOM 344 CG LEU A 24 -11.052 2.173 -0.742 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.817 3.234 -1.841 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.940 1.119 -0.793 1.00 0.00 C ATOM 0 H LEU A 24 -12.127 3.921 2.609 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.955 1.701 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.545 3.847 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.192 2.891 1.106 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.000 1.670 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.730 2.742 -2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.656 3.929 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.898 3.781 -1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.890 0.691 -1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.985 1.585 -0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.153 0.330 -0.071 1.00 0.00 H new ATOM 358 N ARG A 25 -10.825 0.985 3.397 1.00 0.00 N ATOM 359 CA ARG A 25 -10.315 -0.084 4.258 1.00 0.00 C ATOM 360 C ARG A 25 -11.399 -1.066 4.653 1.00 0.00 C ATOM 361 O ARG A 25 -11.083 -2.237 4.712 1.00 0.00 O ATOM 362 CB ARG A 25 -9.538 0.491 5.454 1.00 0.00 C ATOM 363 CG ARG A 25 -9.142 -0.505 6.567 1.00 0.00 C ATOM 364 CD ARG A 25 -10.270 -0.723 7.592 1.00 0.00 C ATOM 365 NE ARG A 25 -9.743 -0.944 8.953 1.00 0.00 N ATOM 366 CZ ARG A 25 -10.387 -0.736 10.097 1.00 0.00 C ATOM 367 NH1 ARG A 25 -11.636 -0.333 10.100 1.00 0.00 N ATOM 368 NH2 ARG A 25 -9.781 -0.903 11.252 1.00 0.00 N ATOM 0 H ARG A 25 -10.618 1.913 3.767 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.599 -0.668 3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.629 0.958 5.076 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.140 1.281 5.903 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.875 -1.461 6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.255 -0.136 7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.930 0.144 7.595 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.872 -1.581 7.292 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.787 -1.292 9.023 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.123 -0.176 9.218 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.119 -0.177 10.985 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.804 -1.196 11.278 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.288 -0.740 12.122 1.00 0.00 H new ATOM 382 N HIS A 26 -12.644 -0.635 4.872 1.00 0.00 N ATOM 383 CA HIS A 26 -13.746 -1.515 5.270 1.00 0.00 C ATOM 384 C HIS A 26 -14.023 -2.591 4.215 1.00 0.00 C ATOM 385 O HIS A 26 -13.969 -3.785 4.506 1.00 0.00 O ATOM 386 CB HIS A 26 -15.001 -0.676 5.522 1.00 0.00 C ATOM 387 CG HIS A 26 -16.083 -1.439 6.227 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.411 -1.339 7.564 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.908 -2.383 5.673 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.420 -2.195 7.797 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.755 -2.851 6.675 1.00 0.00 N ATOM 0 H HIS A 26 -12.918 0.343 4.777 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.459 -2.030 6.187 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.734 0.198 6.116 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.384 -0.309 4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.902 -2.707 4.643 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -17.896 -2.336 8.756 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.487 -3.555 6.575 1.00 0.00 H new ATOM 398 N TYR A 27 -14.296 -2.157 2.978 1.00 0.00 N ATOM 399 CA TYR A 27 -14.452 -3.043 1.827 1.00 0.00 C ATOM 400 C TYR A 27 -13.204 -3.908 1.649 1.00 0.00 C ATOM 401 O TYR A 27 -13.302 -5.127 1.603 1.00 0.00 O ATOM 402 CB TYR A 27 -14.749 -2.222 0.572 1.00 0.00 C ATOM 403 CG TYR A 27 -15.128 -3.061 -0.637 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.460 -3.489 -0.812 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.151 -3.416 -1.586 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.817 -4.267 -1.931 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.500 -4.195 -2.706 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.834 -4.623 -2.880 1.00 0.00 C ATOM 409 OH TYR A 27 -16.170 -5.361 -3.973 1.00 0.00 O ATOM 0 H TYR A 27 -14.415 -1.170 2.750 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.295 -3.712 2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.560 -1.527 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.872 -1.623 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -17.211 -3.219 -0.084 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.130 -3.090 -1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.839 -4.590 -2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.747 -4.465 -3.432 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.373 -5.514 -4.522 1.00 0.00 H new ATOM 419 N LEU A 28 -12.016 -3.290 1.637 1.00 0.00 N ATOM 420 CA LEU A 28 -10.754 -4.017 1.559 1.00 0.00 C ATOM 421 C LEU A 28 -10.590 -5.040 2.724 1.00 0.00 C ATOM 422 O LEU A 28 -9.918 -6.041 2.543 1.00 0.00 O ATOM 423 CB LEU A 28 -9.603 -3.016 1.282 1.00 0.00 C ATOM 424 CG LEU A 28 -8.431 -3.033 2.268 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.401 -4.100 1.877 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.709 -1.682 2.412 1.00 0.00 C ATOM 0 H LEU A 28 -11.908 -2.277 1.681 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.730 -4.690 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.212 -3.213 0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.022 -2.010 1.267 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.881 -3.265 3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.579 -4.092 2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.875 -5.082 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.016 -3.886 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.893 -1.780 3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.309 -1.379 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.413 -0.929 2.766 1.00 0.00 H new ATOM 438 N ASN A 29 -11.274 -4.867 3.862 1.00 0.00 N ATOM 439 CA ASN A 29 -11.241 -5.739 5.031 1.00 0.00 C ATOM 440 C ASN A 29 -12.064 -7.023 4.831 1.00 0.00 C ATOM 441 O ASN A 29 -11.606 -8.124 5.115 1.00 0.00 O ATOM 442 CB ASN A 29 -11.751 -4.987 6.271 1.00 0.00 C ATOM 443 CG ASN A 29 -10.948 -5.291 7.521 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.086 -4.530 7.942 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.217 -6.422 8.147 1.00 0.00 N ATOM 0 H ASN A 29 -11.897 -4.070 3.994 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.202 -6.034 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.719 -3.915 6.077 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.795 -5.249 6.444 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.704 -6.671 8.993 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.938 -7.046 7.785 1.00 0.00 H new ATOM 452 N LEU A 30 -13.310 -6.880 4.365 1.00 0.00 N ATOM 453 CA LEU A 30 -14.155 -8.031 4.030 1.00 0.00 C ATOM 454 C LEU A 30 -13.756 -8.704 2.703 1.00 0.00 C ATOM 455 O LEU A 30 -14.158 -9.842 2.451 1.00 0.00 O ATOM 456 CB LEU A 30 -15.641 -7.650 4.120 1.00 0.00 C ATOM 457 CG LEU A 30 -16.083 -6.509 3.186 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.900 -7.013 1.994 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.876 -5.448 3.950 1.00 0.00 C ATOM 0 H LEU A 30 -13.756 -5.976 4.211 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.984 -8.806 4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.240 -8.533 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.865 -7.364 5.148 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.170 -6.060 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.187 -6.169 1.367 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.300 -7.711 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.796 -7.518 2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.175 -4.654 3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.764 -5.903 4.388 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.255 -5.029 4.742 1.00 0.00 H new ATOM 471 N VAL A 31 -12.909 -8.045 1.913 1.00 0.00 N ATOM 472 CA VAL A 31 -12.287 -8.565 0.694 1.00 0.00 C ATOM 473 C VAL A 31 -10.999 -9.327 0.979 1.00 0.00 C ATOM 474 O VAL A 31 -10.725 -10.342 0.340 1.00 0.00 O ATOM 475 CB VAL A 31 -12.062 -7.420 -0.304 1.00 0.00 C ATOM 476 CG1 VAL A 31 -11.187 -7.778 -1.511 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.403 -6.876 -0.814 1.00 0.00 C ATOM 0 H VAL A 31 -12.623 -7.087 2.115 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.970 -9.288 0.249 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.518 -6.665 0.264 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.086 -6.907 -2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.201 -8.090 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.651 -8.592 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.222 -6.065 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.954 -7.674 -1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.987 -6.501 0.027 1.00 0.00 H new ATOM 487 N THR A 32 -10.219 -8.894 1.971 1.00 0.00 N ATOM 488 CA THR A 32 -9.017 -9.598 2.392 1.00 0.00 C ATOM 489 C THR A 32 -9.351 -10.918 3.070 1.00 0.00 C ATOM 490 O THR A 32 -8.747 -11.911 2.699 1.00 0.00 O ATOM 491 CB THR A 32 -8.131 -8.752 3.302 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.871 -8.113 4.304 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.314 -7.747 2.497 1.00 0.00 C ATOM 0 H THR A 32 -10.407 -8.044 2.503 1.00 0.00 H new ATOM 0 HA THR A 32 -8.454 -9.804 1.481 1.00 0.00 H new ATOM 0 HB THR A 32 -7.437 -9.431 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.310 -7.320 3.931 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.693 -7.159 3.172 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.678 -8.279 1.789 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.987 -7.084 1.953 1.00 0.00 H new