USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -116:sc= 0 (180deg=-0.0188) USER MOD Single : A 9 HIS : no HE2:sc= 0.822 K(o=0.82,f=-3.2!) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.421 8.702 3.168 1.00 0.00 N ATOM 2 CA VAL A 1 8.642 8.838 2.320 1.00 0.00 C ATOM 3 C VAL A 1 9.407 10.172 2.614 1.00 0.00 C ATOM 4 O VAL A 1 8.800 11.232 2.804 1.00 0.00 O ATOM 5 CB VAL A 1 8.341 8.639 0.794 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.847 7.219 0.444 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.376 9.670 0.168 1.00 0.00 C ATOM 0 H1 VAL A 1 7.527 7.883 3.800 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.295 9.564 3.736 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.589 8.565 2.559 1.00 0.00 H new ATOM 0 HA VAL A 1 9.311 8.024 2.599 1.00 0.00 H new ATOM 0 HB VAL A 1 9.323 8.803 0.349 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.658 7.153 -0.628 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.607 6.490 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.926 7.010 0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.236 9.442 -0.889 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.415 9.626 0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.796 10.671 0.271 1.00 0.00 H new ATOM 18 N CYS A 2 10.748 10.129 2.627 1.00 0.00 N ATOM 19 CA CYS A 2 11.598 11.341 2.799 1.00 0.00 C ATOM 20 C CYS A 2 12.037 11.977 1.433 1.00 0.00 C ATOM 21 O CYS A 2 11.629 13.099 1.129 1.00 0.00 O ATOM 22 CB CYS A 2 12.729 10.974 3.778 1.00 0.00 C ATOM 23 SG CYS A 2 13.411 12.486 4.480 1.00 0.00 S ATOM 0 H CYS A 2 11.281 9.266 2.520 1.00 0.00 H new ATOM 0 HA CYS A 2 11.035 12.161 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.347 10.330 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.508 10.414 3.260 1.00 0.00 H new ATOM 28 N CYS A 3 12.790 11.267 0.578 1.00 0.00 N ATOM 29 CA CYS A 3 12.882 11.564 -0.879 1.00 0.00 C ATOM 30 C CYS A 3 12.892 10.232 -1.692 1.00 0.00 C ATOM 31 O CYS A 3 13.789 9.391 -1.543 1.00 0.00 O ATOM 32 CB CYS A 3 14.121 12.428 -1.169 1.00 0.00 C ATOM 33 SG CYS A 3 14.485 12.395 -2.943 1.00 0.00 S ATOM 0 H CYS A 3 13.356 10.469 0.867 1.00 0.00 H new ATOM 0 HA CYS A 3 12.008 12.136 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.946 13.453 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.976 12.056 -0.605 1.00 0.00 H new ATOM 38 N GLY A 4 11.887 10.047 -2.565 1.00 0.00 N ATOM 39 CA GLY A 4 11.717 8.778 -3.326 1.00 0.00 C ATOM 40 C GLY A 4 11.087 7.643 -2.497 1.00 0.00 C ATOM 41 O GLY A 4 9.876 7.422 -2.548 1.00 0.00 O ATOM 0 H GLY A 4 11.178 10.752 -2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.093 8.968 -4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.690 8.451 -3.694 1.00 0.00 H new ATOM 45 N TYR A 5 11.922 6.958 -1.710 1.00 0.00 N ATOM 46 CA TYR A 5 11.463 6.025 -0.649 1.00 0.00 C ATOM 47 C TYR A 5 11.850 6.610 0.764 1.00 0.00 C ATOM 48 O TYR A 5 11.504 7.751 1.079 1.00 0.00 O ATOM 49 CB TYR A 5 11.976 4.621 -1.106 1.00 0.00 C ATOM 50 CG TYR A 5 11.483 3.422 -0.285 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.147 3.009 -0.340 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.383 2.725 0.526 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.719 1.921 0.420 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.952 1.645 1.288 1.00 0.00 C ATOM 55 CZ TYR A 5 10.624 1.243 1.232 1.00 0.00 C ATOM 56 OH TYR A 5 10.209 0.181 1.979 1.00 0.00 O ATOM 0 H TYR A 5 12.937 7.027 -1.782 1.00 0.00 H new ATOM 0 HA TYR A 5 10.388 5.902 -0.514 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.682 4.470 -2.145 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.066 4.629 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.446 3.534 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.419 3.027 0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.687 1.605 0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.650 1.119 1.923 1.00 0.00 H new ATOM 0 HH TYR A 5 10.966 -0.178 2.487 1.00 0.00 H new ATOM 66 N LYS A 6 12.536 5.866 1.641 1.00 0.00 N ATOM 67 CA LYS A 6 12.777 6.278 3.066 1.00 0.00 C ATOM 68 C LYS A 6 14.082 7.114 3.373 1.00 0.00 C ATOM 69 O LYS A 6 14.336 7.469 4.529 1.00 0.00 O ATOM 70 CB LYS A 6 12.727 4.964 3.897 1.00 0.00 C ATOM 71 CG LYS A 6 11.346 4.269 3.986 1.00 0.00 C ATOM 72 CD LYS A 6 11.441 2.902 4.680 1.00 0.00 C ATOM 73 CE LYS A 6 10.069 2.220 4.791 1.00 0.00 C ATOM 74 NZ LYS A 6 10.242 0.869 5.356 1.00 0.00 N ATOM 0 H LYS A 6 12.946 4.963 1.403 1.00 0.00 H new ATOM 0 HA LYS A 6 12.004 6.998 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.439 4.259 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.067 5.184 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.652 4.907 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.938 4.140 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.122 2.259 4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.865 3.029 5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.407 2.810 5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.600 2.159 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.315 0.404 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.860 0.309 4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.673 0.940 6.300 1.00 0.00 H new ATOM 87 N LEU A 7 14.920 7.420 2.372 1.00 0.00 N ATOM 88 CA LEU A 7 16.223 8.119 2.544 1.00 0.00 C ATOM 89 C LEU A 7 16.078 9.678 2.508 1.00 0.00 C ATOM 90 O LEU A 7 15.550 10.234 1.540 1.00 0.00 O ATOM 91 CB LEU A 7 17.176 7.684 1.395 1.00 0.00 C ATOM 92 CG LEU A 7 17.722 6.234 1.359 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.739 5.246 0.710 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.029 6.180 0.555 1.00 0.00 C ATOM 0 H LEU A 7 14.717 7.189 1.399 1.00 0.00 H new ATOM 0 HA LEU A 7 16.619 7.845 3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.653 7.859 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.035 8.355 1.412 1.00 0.00 H new ATOM 0 HG LEU A 7 17.880 5.944 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.173 4.246 0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.806 5.237 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.539 5.553 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.403 5.156 0.537 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.843 6.517 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.770 6.829 1.022 1.00 0.00 H new ATOM 106 N CYS A 8 16.589 10.395 3.524 1.00 0.00 N ATOM 107 CA CYS A 8 16.567 11.883 3.530 1.00 0.00 C ATOM 108 C CYS A 8 17.751 12.538 2.742 1.00 0.00 C ATOM 109 O CYS A 8 18.877 12.681 3.236 1.00 0.00 O ATOM 110 CB CYS A 8 16.512 12.344 4.997 1.00 0.00 C ATOM 111 SG CYS A 8 14.899 12.030 5.734 1.00 0.00 S ATOM 0 H CYS A 8 17.021 9.980 4.349 1.00 0.00 H new ATOM 0 HA CYS A 8 15.682 12.223 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.281 11.826 5.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.736 13.409 5.052 1.00 0.00 H new ATOM 116 N HIS A 9 17.457 12.974 1.515 1.00 0.00 N ATOM 117 CA HIS A 9 18.387 13.752 0.646 1.00 0.00 C ATOM 118 C HIS A 9 17.606 14.867 -0.150 1.00 0.00 C ATOM 119 O HIS A 9 16.480 14.612 -0.597 1.00 0.00 O ATOM 120 CB HIS A 9 19.258 12.819 -0.253 1.00 0.00 C ATOM 121 CG HIS A 9 18.612 11.614 -0.947 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.506 11.690 -1.775 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.932 10.274 -0.678 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.214 10.355 -1.886 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.064 9.430 -1.347 1.00 0.00 N ATOM 0 H HIS A 9 16.553 12.801 1.076 1.00 0.00 H new ATOM 0 HA HIS A 9 19.101 14.277 1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.706 13.440 -1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.073 12.441 0.364 1.00 0.00 H new ATOM 0 HD1 HIS A 9 17.043 12.502 -2.183 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.740 9.949 -0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.317 10.036 -2.396 1.00 0.00 H new HETATM 133 N HYP A 10 18.122 16.118 -0.358 1.00 0.00 N HETATM 134 CA HYP A 10 17.340 17.219 -0.989 1.00 0.00 C HETATM 135 C HYP A 10 17.126 17.048 -2.532 1.00 0.00 C HETATM 136 O HYP A 10 18.090 17.027 -3.303 1.00 0.00 O HETATM 137 CB HYP A 10 18.185 18.443 -0.595 1.00 0.00 C HETATM 138 CG HYP A 10 19.617 17.935 -0.507 1.00 0.00 C HETATM 139 CD HYP A 10 19.437 16.569 0.148 1.00 0.00 C HETATM 140 OD1 HYP A 10 20.411 18.822 0.270 1.00 0.00 O HETATM 0 HD23 HYP A 10 19.446 16.640 1.236 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.234 15.880 -0.133 1.00 0.00 H new HETATM 0 HG HYP A 10 20.138 17.870 -1.462 1.00 0.00 H new HETATM 0 HD1 HYP A 10 21.329 18.482 0.319 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.095 19.237 -1.336 1.00 0.00 H new HETATM 0 HB2 HYP A 10 17.856 18.857 0.358 1.00 0.00 H new HETATM 0 HA HYP A 10 16.305 17.277 -0.652 1.00 0.00 H new ATOM 148 N CYS A 11 15.869 16.902 -2.968 1.00 0.00 N ATOM 149 CA CYS A 11 15.529 16.488 -4.357 1.00 0.00 C ATOM 150 C CYS A 11 14.767 17.567 -5.178 1.00 0.00 C ATOM 151 O CYS A 11 14.239 18.571 -4.700 1.00 0.00 O ATOM 152 CB CYS A 11 14.681 15.213 -4.189 1.00 0.00 C ATOM 153 SG CYS A 11 15.683 13.894 -3.482 1.00 0.00 S ATOM 154 OXT CYS A 11 14.703 17.257 -6.507 1.00 0.00 O ATOM 0 H CYS A 11 15.053 17.064 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 11 16.440 16.326 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.827 15.417 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.284 14.901 -5.155 1.00 0.00 H new TER 160 CYS A 11