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= -0.189 X(o=-0.19,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0567 K(o=-0.057,f=-0.82) USER MOD Single : A 32 THR OG1 : rot -100:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.861 6.801 3.612 1.00 0.00 N ATOM 298 CA TYR A 21 -9.068 5.579 3.609 1.00 0.00 C ATOM 299 C TYR A 21 -9.729 4.508 4.469 1.00 0.00 C ATOM 300 O TYR A 21 -9.879 3.394 4.003 1.00 0.00 O ATOM 301 CB TYR A 21 -7.648 5.863 4.099 1.00 0.00 C ATOM 302 CG TYR A 21 -6.563 5.051 3.411 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.607 3.640 3.372 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.482 5.728 2.815 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.578 2.910 2.747 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.445 5.004 2.197 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.479 3.595 2.177 1.00 0.00 C ATOM 308 OH TYR A 21 -3.438 2.922 1.624 1.00 0.00 O ATOM 0 HA TYR A 21 -9.011 5.207 2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.435 6.922 3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.603 5.669 5.171 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.436 3.117 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.448 6.807 2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.627 1.832 2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.621 5.529 1.737 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.779 3.562 1.283 1.00 0.00 H new ATOM 318 N ALA A 22 -10.173 4.839 5.682 1.00 0.00 N ATOM 319 CA ALA A 22 -10.883 3.941 6.591 1.00 0.00 C ATOM 320 C ALA A 22 -12.154 3.357 5.962 1.00 0.00 C ATOM 321 O ALA A 22 -12.439 2.174 6.151 1.00 0.00 O ATOM 322 CB ALA A 22 -11.200 4.695 7.885 1.00 0.00 C ATOM 0 H ALA A 22 -10.043 5.773 6.071 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.238 3.090 6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.730 4.034 8.571 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.272 5.029 8.348 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.824 5.559 7.659 1.00 0.00 H new ATOM 328 N SER A 23 -12.880 4.167 5.181 1.00 0.00 N ATOM 329 CA SER A 23 -14.057 3.728 4.436 1.00 0.00 C ATOM 330 C SER A 23 -13.683 2.708 3.360 1.00 0.00 C ATOM 331 O SER A 23 -14.169 1.578 3.375 1.00 0.00 O ATOM 332 CB SER A 23 -14.764 4.933 3.802 1.00 0.00 C ATOM 333 OG SER A 23 -16.136 4.635 3.634 1.00 0.00 O ATOM 0 H SER A 23 -12.661 5.155 5.050 1.00 0.00 H new ATOM 0 HA SER A 23 -14.738 3.244 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.646 5.813 4.435 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.311 5.170 2.839 1.00 0.00 H new ATOM 0 HG SER A 23 -16.591 5.404 3.231 1.00 0.00 H new ATOM 339 N LEU A 24 -12.750 3.067 2.466 1.00 0.00 N ATOM 340 CA LEU A 24 -12.274 2.155 1.420 1.00 0.00 C ATOM 341 C LEU A 24 -11.582 0.920 2.021 1.00 0.00 C ATOM 342 O LEU A 24 -11.706 -0.186 1.492 1.00 0.00 O ATOM 343 CB LEU A 24 -11.387 2.949 0.439 1.00 0.00 C ATOM 344 CG LEU A 24 -11.257 2.251 -0.936 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.194 3.262 -2.100 1.00 0.00 C ATOM 346 CD2 LEU A 24 -10.071 1.268 -0.985 1.00 0.00 C ATOM 0 H LEU A 24 -12.310 3.987 2.448 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.117 1.754 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.806 3.945 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.396 3.078 0.873 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.167 1.664 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.103 2.725 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.104 3.862 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.331 3.914 -1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.023 0.804 -1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.143 1.807 -0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.207 0.496 -0.227 1.00 0.00 H new ATOM 358 N ARG A 25 -10.943 1.089 3.181 1.00 0.00 N ATOM 359 CA ARG A 25 -10.346 0.035 3.999 1.00 0.00 C ATOM 360 C ARG A 25 -11.383 -0.965 4.472 1.00 0.00 C ATOM 361 O ARG A 25 -11.012 -2.116 4.633 1.00 0.00 O ATOM 362 CB ARG A 25 -9.514 0.615 5.141 1.00 0.00 C ATOM 363 CG ARG A 25 -9.028 -0.440 6.145 1.00 0.00 C ATOM 364 CD ARG A 25 -7.814 0.030 6.944 1.00 0.00 C ATOM 365 NE ARG A 25 -7.386 -1.017 7.894 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.178 -1.159 8.439 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.204 -0.330 8.154 1.00 0.00 N ATOM 368 NH2 ARG A 25 -5.936 -2.144 9.276 1.00 0.00 N ATOM 0 H ARG A 25 -10.823 2.013 3.595 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.654 -0.522 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.650 1.132 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.108 1.361 5.669 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.839 -0.684 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.775 -1.356 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.995 0.271 6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.059 0.944 7.486 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.090 -1.705 8.161 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.364 0.440 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.286 -0.455 8.581 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.675 -2.806 9.512 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.009 -2.246 9.689 1.00 0.00 H new ATOM 382 N HIS A 26 -12.649 -0.582 4.649 1.00 0.00 N ATOM 383 CA HIS A 26 -13.700 -1.484 5.102 1.00 0.00 C ATOM 384 C HIS A 26 -13.937 -2.602 4.088 1.00 0.00 C ATOM 385 O HIS A 26 -13.718 -3.774 4.388 1.00 0.00 O ATOM 386 CB HIS A 26 -14.975 -0.689 5.369 1.00 0.00 C ATOM 387 CG HIS A 26 -15.985 -1.481 6.150 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.242 -1.342 7.493 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.782 -2.485 5.669 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.176 -2.254 7.815 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.532 -2.979 6.737 1.00 0.00 N ATOM 0 H HIS A 26 -12.972 0.371 4.480 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.387 -1.959 6.032 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.726 0.220 5.917 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.413 -0.379 4.420 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.823 -2.832 4.647 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -17.586 -2.387 8.805 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.213 -3.737 6.707 1.00 0.00 H new ATOM 398 N TYR A 27 -14.338 -2.236 2.869 1.00 0.00 N ATOM 399 CA TYR A 27 -14.499 -3.174 1.764 1.00 0.00 C ATOM 400 C TYR A 27 -13.223 -3.983 1.543 1.00 0.00 C ATOM 401 O TYR A 27 -13.255 -5.207 1.542 1.00 0.00 O ATOM 402 CB TYR A 27 -14.910 -2.409 0.506 1.00 0.00 C ATOM 403 CG TYR A 27 -15.315 -3.302 -0.658 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.594 -3.898 -0.687 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.405 -3.547 -1.704 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.949 -4.750 -1.748 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.757 -4.398 -2.769 1.00 0.00 C ATOM 408 CZ TYR A 27 -16.032 -5.011 -2.789 1.00 0.00 C ATOM 409 OH TYR A 27 -16.364 -5.877 -3.783 1.00 0.00 O ATOM 0 H TYR A 27 -14.561 -1.272 2.622 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.286 -3.887 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.742 -1.749 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -14.081 -1.774 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -17.300 -3.700 0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.432 -3.080 -1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.928 -5.207 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.055 -4.582 -3.569 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.622 -5.943 -4.420 1.00 0.00 H new ATOM 419 N LEU A 28 -12.065 -3.321 1.458 1.00 0.00 N ATOM 420 CA LEU A 28 -10.784 -4.011 1.307 1.00 0.00 C ATOM 421 C LEU A 28 -10.486 -5.019 2.455 1.00 0.00 C ATOM 422 O LEU A 28 -9.756 -5.985 2.240 1.00 0.00 O ATOM 423 CB LEU A 28 -9.689 -2.965 0.976 1.00 0.00 C ATOM 424 CG LEU A 28 -8.485 -2.942 1.929 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.460 -4.017 1.542 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.833 -1.555 2.026 1.00 0.00 C ATOM 0 H LEU A 28 -11.991 -2.304 1.492 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.814 -4.689 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.326 -3.152 -0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.146 -1.975 0.972 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.864 -3.173 2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.617 -3.981 2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.928 -5.000 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.107 -3.834 0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.988 -1.598 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.484 -1.247 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.564 -0.834 2.394 1.00 0.00 H new ATOM 438 N ASN A 29 -11.109 -4.857 3.632 1.00 0.00 N ATOM 439 CA ASN A 29 -11.005 -5.735 4.795 1.00 0.00 C ATOM 440 C ASN A 29 -11.781 -7.037 4.573 1.00 0.00 C ATOM 441 O ASN A 29 -11.235 -8.127 4.716 1.00 0.00 O ATOM 442 CB ASN A 29 -11.526 -5.006 6.051 1.00 0.00 C ATOM 443 CG ASN A 29 -10.669 -5.118 7.292 1.00 0.00 C ATOM 444 OD1 ASN A 29 -9.755 -5.914 7.410 1.00 0.00 O ATOM 445 ND2 ASN A 29 -10.959 -4.308 8.287 1.00 0.00 N ATOM 0 H ASN A 29 -11.731 -4.066 3.802 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.956 -5.991 4.940 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.643 -3.949 5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.518 -5.392 6.284 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.419 -4.349 9.152 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.723 -3.639 8.194 1.00 0.00 H new ATOM 452 N LEU A 30 -13.063 -6.927 4.196 1.00 0.00 N ATOM 453 CA LEU A 30 -13.911 -8.082 3.889 1.00 0.00 C ATOM 454 C LEU A 30 -13.583 -8.733 2.530 1.00 0.00 C ATOM 455 O LEU A 30 -13.992 -9.860 2.271 1.00 0.00 O ATOM 456 CB LEU A 30 -15.404 -7.737 4.071 1.00 0.00 C ATOM 457 CG LEU A 30 -15.931 -6.597 3.175 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.942 -7.069 2.141 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.545 -5.479 4.016 1.00 0.00 C ATOM 0 H LEU A 30 -13.540 -6.031 4.096 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.679 -8.858 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.993 -8.633 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.573 -7.466 5.113 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.064 -6.217 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.274 -6.220 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.478 -7.811 1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.799 -7.514 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.909 -4.688 3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.375 -5.877 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -15.790 -5.073 4.689 1.00 0.00 H new ATOM 471 N VAL A 31 -12.779 -8.060 1.702 1.00 0.00 N ATOM 472 CA VAL A 31 -12.236 -8.570 0.442 1.00 0.00 C ATOM 473 C VAL A 31 -10.984 -9.413 0.647 1.00 0.00 C ATOM 474 O VAL A 31 -10.766 -10.387 -0.069 1.00 0.00 O ATOM 475 CB VAL A 31 -11.976 -7.401 -0.517 1.00 0.00 C ATOM 476 CG1 VAL A 31 -11.174 -7.753 -1.777 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.299 -6.754 -0.959 1.00 0.00 C ATOM 0 H VAL A 31 -12.477 -7.106 1.900 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.977 -9.235 -0.000 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.364 -6.713 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.045 -6.859 -2.388 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.197 -8.141 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.710 -8.510 -2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.091 -5.928 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.915 -7.496 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.831 -6.379 -0.084 1.00 0.00 H new ATOM 487 N THR A 32 -10.176 -9.061 1.649 1.00 0.00 N ATOM 488 CA THR A 32 -8.951 -9.768 2.014 1.00 0.00 C ATOM 489 C THR A 32 -9.225 -10.914 2.962 1.00 0.00 C ATOM 490 O THR A 32 -8.649 -11.977 2.766 1.00 0.00 O ATOM 491 CB THR A 32 -7.936 -8.804 2.604 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.534 -7.843 3.439 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.140 -8.103 1.502 1.00 0.00 C ATOM 0 H THR A 32 -10.363 -8.254 2.244 1.00 0.00 H new ATOM 0 HA THR A 32 -8.533 -10.197 1.104 1.00 0.00 H new ATOM 0 HB THR A 32 -7.259 -9.403 3.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.638 -7.002 2.947 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.421 -7.419 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.610 -8.847 0.907 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.821 -7.543 0.861 1.00 0.00 H new