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= -0.127 X(o=-0.13,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0368 X(o=-0.037,f=-0.52) USER MOD Single : A 32 THR OG1 : rot 6:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.570 6.542 3.610 1.00 0.00 N ATOM 298 CA TYR A 21 -8.803 5.328 3.890 1.00 0.00 C ATOM 299 C TYR A 21 -9.586 4.358 4.775 1.00 0.00 C ATOM 300 O TYR A 21 -9.629 3.182 4.469 1.00 0.00 O ATOM 301 CB TYR A 21 -7.454 5.695 4.519 1.00 0.00 C ATOM 302 CG TYR A 21 -6.282 4.837 4.062 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.277 3.444 4.287 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.183 5.440 3.416 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.202 2.655 3.836 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.096 4.659 2.982 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.107 3.262 3.181 1.00 0.00 C ATOM 308 OH TYR A 21 -3.079 2.503 2.714 1.00 0.00 O ATOM 0 HA TYR A 21 -8.618 4.814 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.234 6.738 4.290 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.541 5.618 5.603 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.102 2.981 4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.176 6.508 3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.214 1.586 3.991 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.253 5.129 2.497 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.411 3.082 2.290 1.00 0.00 H new ATOM 318 N ALA A 22 -10.220 4.828 5.851 1.00 0.00 N ATOM 319 CA ALA A 22 -11.046 4.070 6.792 1.00 0.00 C ATOM 320 C ALA A 22 -12.290 3.470 6.125 1.00 0.00 C ATOM 321 O ALA A 22 -12.639 2.329 6.436 1.00 0.00 O ATOM 322 CB ALA A 22 -11.459 4.984 7.956 1.00 0.00 C ATOM 0 H ALA A 22 -10.166 5.814 6.105 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.450 3.236 7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.074 4.422 8.659 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.567 5.349 8.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.028 5.830 7.570 1.00 0.00 H new ATOM 328 N SER A 23 -12.940 4.218 5.226 1.00 0.00 N ATOM 329 CA SER A 23 -14.056 3.699 4.437 1.00 0.00 C ATOM 330 C SER A 23 -13.569 2.671 3.414 1.00 0.00 C ATOM 331 O SER A 23 -14.046 1.540 3.414 1.00 0.00 O ATOM 332 CB SER A 23 -14.817 4.835 3.753 1.00 0.00 C ATOM 333 OG SER A 23 -16.125 4.389 3.469 1.00 0.00 O ATOM 0 H SER A 23 -12.708 5.191 5.028 1.00 0.00 H new ATOM 0 HA SER A 23 -14.744 3.197 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.848 5.713 4.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.310 5.132 2.835 1.00 0.00 H new ATOM 0 HG SER A 23 -16.628 5.107 3.031 1.00 0.00 H new ATOM 339 N LEU A 24 -12.554 3.012 2.603 1.00 0.00 N ATOM 340 CA LEU A 24 -11.960 2.079 1.642 1.00 0.00 C ATOM 341 C LEU A 24 -11.382 0.829 2.327 1.00 0.00 C ATOM 342 O LEU A 24 -11.497 -0.282 1.804 1.00 0.00 O ATOM 343 CB LEU A 24 -10.937 2.847 0.784 1.00 0.00 C ATOM 344 CG LEU A 24 -10.411 2.042 -0.418 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.129 2.975 -1.605 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.142 1.249 -0.070 1.00 0.00 C ATOM 0 H LEU A 24 -12.127 3.938 2.598 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.732 1.686 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.397 3.766 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.095 3.138 1.412 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.188 1.328 -0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.758 2.391 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.048 3.484 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.380 3.713 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.806 0.696 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.358 1.937 0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.360 0.550 0.738 1.00 0.00 H new ATOM 358 N ARG A 25 -10.837 0.995 3.543 1.00 0.00 N ATOM 359 CA ARG A 25 -10.377 -0.073 4.419 1.00 0.00 C ATOM 360 C ARG A 25 -11.478 -1.061 4.733 1.00 0.00 C ATOM 361 O ARG A 25 -11.154 -2.228 4.843 1.00 0.00 O ATOM 362 CB ARG A 25 -9.684 0.472 5.686 1.00 0.00 C ATOM 363 CG ARG A 25 -9.389 -0.589 6.759 1.00 0.00 C ATOM 364 CD ARG A 25 -8.250 -0.183 7.711 1.00 0.00 C ATOM 365 NE ARG A 25 -7.017 -0.936 7.408 1.00 0.00 N ATOM 366 CZ ARG A 25 -5.875 -0.917 8.074 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.689 -0.131 9.109 1.00 0.00 N ATOM 368 NH2 ARG A 25 -4.890 -1.705 7.708 1.00 0.00 N ATOM 0 H ARG A 25 -10.703 1.920 3.952 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.615 -0.628 3.872 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.747 0.947 5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.313 1.248 6.123 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.293 -0.771 7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.129 -1.528 6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.059 0.886 7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.550 -0.368 8.743 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.050 -1.542 6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.437 0.488 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.796 -0.140 9.602 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.007 -2.331 6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.008 -1.691 8.221 1.00 0.00 H new ATOM 382 N HIS A 26 -12.749 -0.655 4.802 1.00 0.00 N ATOM 383 CA HIS A 26 -13.856 -1.565 5.074 1.00 0.00 C ATOM 384 C HIS A 26 -13.931 -2.675 4.018 1.00 0.00 C ATOM 385 O HIS A 26 -13.778 -3.850 4.352 1.00 0.00 O ATOM 386 CB HIS A 26 -15.164 -0.773 5.151 1.00 0.00 C ATOM 387 CG HIS A 26 -16.275 -1.568 5.777 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.721 -1.449 7.070 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.001 -2.559 5.176 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.699 -2.358 7.243 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.896 -3.065 6.120 1.00 0.00 N ATOM 0 H HIS A 26 -13.035 0.315 4.670 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.688 -2.051 6.035 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.002 0.137 5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.460 -0.466 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.900 -2.891 4.153 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.250 -2.499 8.161 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.566 -3.822 5.983 1.00 0.00 H new ATOM 398 N TYR A 27 -14.113 -2.296 2.749 1.00 0.00 N ATOM 399 CA TYR A 27 -14.098 -3.226 1.623 1.00 0.00 C ATOM 400 C TYR A 27 -12.809 -4.040 1.595 1.00 0.00 C ATOM 401 O TYR A 27 -12.852 -5.265 1.566 1.00 0.00 O ATOM 402 CB TYR A 27 -14.297 -2.450 0.312 1.00 0.00 C ATOM 403 CG TYR A 27 -14.509 -3.322 -0.912 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.805 -3.747 -1.264 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.410 -3.702 -1.709 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.004 -4.547 -2.411 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.599 -4.502 -2.851 1.00 0.00 C ATOM 408 CZ TYR A 27 -14.898 -4.927 -3.201 1.00 0.00 C ATOM 409 OH TYR A 27 -15.090 -5.682 -4.315 1.00 0.00 O ATOM 0 H TYR A 27 -14.276 -1.327 2.476 1.00 0.00 H new ATOM 0 HA TYR A 27 -14.919 -3.933 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.156 -1.788 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.426 -1.816 0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.649 -3.460 -0.655 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.416 -3.377 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -16.999 -4.867 -2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.753 -4.790 -3.457 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.227 -5.855 -4.746 1.00 0.00 H new ATOM 419 N LEU A 28 -11.650 -3.380 1.706 1.00 0.00 N ATOM 420 CA LEU A 28 -10.362 -4.070 1.778 1.00 0.00 C ATOM 421 C LEU A 28 -10.292 -5.078 2.955 1.00 0.00 C ATOM 422 O LEU A 28 -9.664 -6.123 2.825 1.00 0.00 O ATOM 423 CB LEU A 28 -9.235 -3.019 1.604 1.00 0.00 C ATOM 424 CG LEU A 28 -8.183 -2.986 2.716 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.081 -4.022 2.460 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.518 -1.608 2.895 1.00 0.00 C ATOM 0 H LEU A 28 -11.581 -2.363 1.748 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.211 -4.763 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.730 -3.208 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.692 -2.032 1.531 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.728 -3.219 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.346 -3.978 3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.520 -5.019 2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.592 -3.806 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.784 -1.660 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.021 -1.321 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.278 -0.867 3.144 1.00 0.00 H new ATOM 438 N ASN A 29 -11.022 -4.855 4.054 1.00 0.00 N ATOM 439 CA ASN A 29 -11.094 -5.720 5.233 1.00 0.00 C ATOM 440 C ASN A 29 -11.794 -7.038 4.885 1.00 0.00 C ATOM 441 O ASN A 29 -11.184 -8.108 4.985 1.00 0.00 O ATOM 442 CB ASN A 29 -11.808 -4.996 6.392 1.00 0.00 C ATOM 443 CG ASN A 29 -11.203 -5.228 7.778 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.004 -5.344 7.968 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.035 -5.243 8.797 1.00 0.00 N ATOM 0 H ASN A 29 -11.607 -4.025 4.148 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.081 -5.953 5.560 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.805 -3.925 6.187 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.850 -5.314 6.411 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.677 -5.352 9.746 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.038 -5.146 8.638 1.00 0.00 H new ATOM 452 N LEU A 30 -13.057 -6.955 4.436 1.00 0.00 N ATOM 453 CA LEU A 30 -13.831 -8.123 4.020 1.00 0.00 C ATOM 454 C LEU A 30 -13.288 -8.779 2.748 1.00 0.00 C ATOM 455 O LEU A 30 -13.659 -9.904 2.472 1.00 0.00 O ATOM 456 CB LEU A 30 -15.342 -7.825 3.923 1.00 0.00 C ATOM 457 CG LEU A 30 -15.722 -6.705 2.933 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.620 -7.179 1.781 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.445 -5.573 3.659 1.00 0.00 C ATOM 0 H LEU A 30 -13.565 -6.074 4.353 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.707 -8.858 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.859 -8.739 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.708 -7.554 4.913 1.00 0.00 H new ATOM 0 HG LEU A 30 -14.779 -6.364 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.846 -6.338 1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.105 -7.953 1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.548 -7.583 2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.706 -4.791 2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.353 -5.959 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -15.793 -5.159 4.428 1.00 0.00 H new ATOM 471 N VAL A 31 -12.370 -8.127 2.032 1.00 0.00 N ATOM 472 CA VAL A 31 -11.624 -8.690 0.904 1.00 0.00 C ATOM 473 C VAL A 31 -10.391 -9.461 1.372 1.00 0.00 C ATOM 474 O VAL A 31 -10.119 -10.553 0.867 1.00 0.00 O ATOM 475 CB VAL A 31 -11.306 -7.588 -0.112 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.313 -7.984 -1.211 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.597 -7.117 -0.800 1.00 0.00 C ATOM 0 H VAL A 31 -12.116 -7.159 2.228 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.246 -9.427 0.395 1.00 0.00 H new ATOM 0 HB VAL A 31 -10.836 -6.800 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.153 -7.138 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.365 -8.272 -0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.714 -8.824 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.361 -6.334 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.061 -7.957 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.286 -6.726 -0.052 1.00 0.00 H new ATOM 487 N THR A 32 -9.683 -8.942 2.376 1.00 0.00 N ATOM 488 CA THR A 32 -8.541 -9.618 2.993 1.00 0.00 C ATOM 489 C THR A 32 -8.955 -10.936 3.622 1.00 0.00 C ATOM 490 O THR A 32 -8.449 -11.983 3.237 1.00 0.00 O ATOM 491 CB THR A 32 -7.787 -8.717 3.984 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.578 -8.126 4.999 1.00 0.00 O ATOM 493 CG2 THR A 32 -6.959 -7.663 3.240 1.00 0.00 C ATOM 0 H THR A 32 -9.888 -8.032 2.788 1.00 0.00 H new ATOM 0 HA THR A 32 -7.835 -9.844 2.193 1.00 0.00 H new ATOM 0 HB THR A 32 -7.123 -9.393 4.523 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.492 -8.475 4.946 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.434 -7.037 3.961 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.234 -8.159 2.595 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.619 -7.043 2.634 1.00 0.00 H new