USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 180:sc= -0.673 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.409 10.155 5.504 1.00 0.00 N ATOM 2 CA VAL A 1 11.990 10.154 4.136 1.00 0.00 C ATOM 3 C VAL A 1 10.934 9.789 3.039 1.00 0.00 C ATOM 4 O VAL A 1 10.223 8.780 3.120 1.00 0.00 O ATOM 5 CB VAL A 1 13.292 9.283 4.097 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.102 7.770 4.360 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.088 9.450 2.793 1.00 0.00 C ATOM 0 H1 VAL A 1 12.147 10.402 6.194 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.640 10.853 5.554 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.033 9.210 5.722 1.00 0.00 H new ATOM 0 HA VAL A 1 12.292 11.171 3.885 1.00 0.00 H new ATOM 0 HB VAL A 1 13.854 9.687 4.939 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.068 7.268 4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.670 7.624 5.350 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.434 7.351 3.607 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.978 8.822 2.827 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.467 9.154 1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.384 10.493 2.679 1.00 0.00 H new ATOM 18 N CYS A 2 10.897 10.587 1.961 1.00 0.00 N ATOM 19 CA CYS A 2 10.026 10.301 0.782 1.00 0.00 C ATOM 20 C CYS A 2 10.273 8.965 -0.008 1.00 0.00 C ATOM 21 O CYS A 2 9.303 8.367 -0.476 1.00 0.00 O ATOM 22 CB CYS A 2 10.032 11.551 -0.123 1.00 0.00 C ATOM 23 SG CYS A 2 11.608 11.784 -0.966 1.00 0.00 S ATOM 0 H CYS A 2 11.454 11.436 1.869 1.00 0.00 H new ATOM 0 HA CYS A 2 9.032 10.099 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.237 11.464 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.812 12.433 0.479 1.00 0.00 H new ATOM 0 HG CYS A 2 11.548 12.847 -1.711 1.00 0.00 H new ATOM 28 N CYS A 3 11.524 8.479 -0.123 1.00 0.00 N ATOM 29 CA CYS A 3 11.870 7.236 -0.869 1.00 0.00 C ATOM 30 C CYS A 3 12.071 5.902 -0.059 1.00 0.00 C ATOM 31 O CYS A 3 11.697 4.845 -0.571 1.00 0.00 O ATOM 32 CB CYS A 3 13.077 7.602 -1.757 1.00 0.00 C ATOM 33 SG CYS A 3 14.575 7.922 -0.813 1.00 0.00 S ATOM 0 H CYS A 3 12.333 8.935 0.299 1.00 0.00 H new ATOM 0 HA CYS A 3 10.988 6.945 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.264 6.790 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.832 8.484 -2.348 1.00 0.00 H new ATOM 38 N GLY A 4 12.669 5.903 1.148 1.00 0.00 N ATOM 39 CA GLY A 4 12.984 4.646 1.914 1.00 0.00 C ATOM 40 C GLY A 4 14.467 4.427 2.287 1.00 0.00 C ATOM 41 O GLY A 4 14.804 4.253 3.458 1.00 0.00 O ATOM 0 H GLY A 4 12.951 6.757 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.397 4.648 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.650 3.793 1.324 1.00 0.00 H new ATOM 45 N TYR A 5 15.353 4.482 1.287 1.00 0.00 N ATOM 46 CA TYR A 5 16.785 4.837 1.462 1.00 0.00 C ATOM 47 C TYR A 5 16.996 6.297 2.006 1.00 0.00 C ATOM 48 O TYR A 5 16.389 7.256 1.518 1.00 0.00 O ATOM 49 CB TYR A 5 17.403 4.627 0.046 1.00 0.00 C ATOM 50 CG TYR A 5 18.885 4.980 -0.124 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.853 4.385 0.685 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.273 5.928 -1.074 1.00 0.00 C ATOM 53 CE1 TYR A 5 21.188 4.754 0.566 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.610 6.283 -1.201 1.00 0.00 C ATOM 55 CZ TYR A 5 21.565 5.712 -0.366 1.00 0.00 C ATOM 56 OH TYR A 5 22.873 6.095 -0.458 1.00 0.00 O ATOM 0 H TYR A 5 15.104 4.281 0.319 1.00 0.00 H new ATOM 0 HA TYR A 5 17.268 4.219 2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.270 3.581 -0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.829 5.220 -0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.564 3.635 1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.531 6.386 -1.712 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.933 4.295 1.199 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.908 7.003 -1.949 1.00 0.00 H new ATOM 0 HH TYR A 5 22.967 6.772 -1.160 1.00 0.00 H new ATOM 66 N LYS A 6 17.896 6.473 2.980 1.00 0.00 N ATOM 67 CA LYS A 6 18.059 7.775 3.709 1.00 0.00 C ATOM 68 C LYS A 6 18.957 8.879 3.018 1.00 0.00 C ATOM 69 O LYS A 6 19.518 9.748 3.693 1.00 0.00 O ATOM 70 CB LYS A 6 18.515 7.431 5.160 1.00 0.00 C ATOM 71 CG LYS A 6 17.583 6.521 6.005 1.00 0.00 C ATOM 72 CD LYS A 6 16.310 7.202 6.544 1.00 0.00 C ATOM 73 CE LYS A 6 15.284 6.153 7.001 1.00 0.00 C ATOM 74 NZ LYS A 6 14.283 6.771 7.890 1.00 0.00 N ATOM 0 H LYS A 6 18.532 5.741 3.295 1.00 0.00 H new ATOM 0 HA LYS A 6 17.092 8.277 3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.492 6.951 5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.652 8.367 5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.288 5.666 5.397 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.152 6.131 6.849 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.566 7.855 7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.873 7.832 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.790 5.716 6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.791 5.341 7.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.595 6.051 8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.759 7.167 8.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.788 7.531 7.380 1.00 0.00 H new ATOM 87 N LEU A 7 19.055 8.915 1.677 1.00 0.00 N ATOM 88 CA LEU A 7 19.608 10.089 0.934 1.00 0.00 C ATOM 89 C LEU A 7 18.576 11.234 0.647 1.00 0.00 C ATOM 90 O LEU A 7 18.924 12.411 0.766 1.00 0.00 O ATOM 91 CB LEU A 7 20.271 9.535 -0.355 1.00 0.00 C ATOM 92 CG LEU A 7 20.958 10.538 -1.315 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.111 11.299 -0.645 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.482 9.786 -2.545 1.00 0.00 C ATOM 0 H LEU A 7 18.760 8.147 1.073 1.00 0.00 H new ATOM 0 HA LEU A 7 20.341 10.592 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.016 8.798 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.506 9.004 -0.921 1.00 0.00 H new ATOM 0 HG LEU A 7 20.212 11.276 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.557 11.988 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.730 11.860 0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.866 10.590 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.966 10.489 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.202 9.031 -2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.650 9.302 -3.057 1.00 0.00 H new ATOM 106 N CYS A 8 17.340 10.906 0.252 1.00 0.00 N ATOM 107 CA CYS A 8 16.357 11.853 -0.327 1.00 0.00 C ATOM 108 C CYS A 8 16.064 13.213 0.396 1.00 0.00 C ATOM 109 O CYS A 8 16.030 14.246 -0.280 1.00 0.00 O ATOM 110 CB CYS A 8 15.096 10.986 -0.529 1.00 0.00 C ATOM 111 SG CYS A 8 15.472 9.546 -1.557 1.00 0.00 S ATOM 0 H CYS A 8 16.979 9.955 0.324 1.00 0.00 H new ATOM 0 HA CYS A 8 16.787 12.273 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.714 10.659 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.311 11.580 -0.998 1.00 0.00 H new ATOM 116 N HIS A 9 15.834 13.249 1.721 1.00 0.00 N ATOM 117 CA HIS A 9 15.285 14.459 2.396 1.00 0.00 C ATOM 118 C HIS A 9 16.347 15.614 2.579 1.00 0.00 C ATOM 119 O HIS A 9 17.477 15.296 2.978 1.00 0.00 O ATOM 120 CB HIS A 9 14.588 13.981 3.705 1.00 0.00 C ATOM 121 CG HIS A 9 13.402 14.846 4.114 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.210 14.848 3.402 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.437 15.911 5.027 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.625 15.961 3.943 1.00 0.00 C ATOM 125 NE2 HIS A 9 12.272 16.650 4.933 1.00 0.00 N ATOM 0 H HIS A 9 16.015 12.466 2.349 1.00 0.00 H new ATOM 0 HA HIS A 9 14.541 14.945 1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.249 12.954 3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.318 13.974 4.514 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.253 16.122 5.703 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.660 16.293 3.591 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.978 17.476 5.454 1.00 0.00 H new