USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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+ -122:sc= -0.0405 (180deg=-1.96!) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00834 X(o=-0.0083,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.591 9.753 -6.021 1.00 0.00 N ATOM 2 CA VAL A 1 12.643 9.058 -5.103 1.00 0.00 C ATOM 3 C VAL A 1 11.489 10.035 -4.671 1.00 0.00 C ATOM 4 O VAL A 1 10.377 9.971 -5.206 1.00 0.00 O ATOM 5 CB VAL A 1 13.458 8.254 -4.012 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.629 7.743 -2.815 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.139 7.004 -4.615 1.00 0.00 C ATOM 0 H1 VAL A 1 13.644 9.236 -6.922 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.256 10.722 -6.197 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.535 9.786 -5.585 1.00 0.00 H new ATOM 0 HA VAL A 1 12.071 8.264 -5.582 1.00 0.00 H new ATOM 0 HB VAL A 1 14.175 8.994 -3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.279 7.205 -2.125 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.174 8.589 -2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.847 7.073 -3.173 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.689 6.478 -3.835 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.380 6.343 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.828 7.309 -5.402 1.00 0.00 H new ATOM 18 N CYS A 2 11.748 10.933 -3.709 1.00 0.00 N ATOM 19 CA CYS A 2 10.692 11.616 -2.905 1.00 0.00 C ATOM 20 C CYS A 2 10.950 13.145 -2.624 1.00 0.00 C ATOM 21 O CYS A 2 11.620 13.830 -3.402 1.00 0.00 O ATOM 22 CB CYS A 2 10.651 10.752 -1.618 1.00 0.00 C ATOM 23 SG CYS A 2 12.118 10.992 -0.580 1.00 0.00 S ATOM 0 H CYS A 2 12.695 11.215 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 2 9.740 11.666 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.758 11.001 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.571 9.700 -1.892 1.00 0.00 H new ATOM 28 N CYS A 3 10.482 13.678 -1.475 1.00 0.00 N ATOM 29 CA CYS A 3 11.159 14.799 -0.768 1.00 0.00 C ATOM 30 C CYS A 3 11.562 14.413 0.702 1.00 0.00 C ATOM 31 O CYS A 3 10.833 14.702 1.657 1.00 0.00 O ATOM 32 CB CYS A 3 10.217 16.018 -0.823 1.00 0.00 C ATOM 33 SG CYS A 3 11.073 17.463 -0.188 1.00 0.00 S ATOM 0 H CYS A 3 9.634 13.352 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 3 12.100 15.041 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.893 16.195 -1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.320 15.825 -0.234 1.00 0.00 H new ATOM 0 HG CYS A 3 10.281 18.493 -0.236 1.00 0.00 H new ATOM 38 N GLY A 4 12.725 13.774 0.910 1.00 0.00 N ATOM 39 CA GLY A 4 13.238 13.441 2.283 1.00 0.00 C ATOM 40 C GLY A 4 14.031 12.130 2.479 1.00 0.00 C ATOM 41 O GLY A 4 13.825 11.424 3.465 1.00 0.00 O ATOM 0 H GLY A 4 13.340 13.470 0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.875 14.264 2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.383 13.414 2.958 1.00 0.00 H new ATOM 45 N TYR A 5 14.943 11.791 1.568 1.00 0.00 N ATOM 46 CA TYR A 5 15.699 10.505 1.570 1.00 0.00 C ATOM 47 C TYR A 5 16.976 10.654 0.652 1.00 0.00 C ATOM 48 O TYR A 5 16.941 11.452 -0.293 1.00 0.00 O ATOM 49 CB TYR A 5 14.693 9.346 1.233 1.00 0.00 C ATOM 50 CG TYR A 5 15.189 8.009 0.669 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.528 7.886 -0.684 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.310 6.901 1.509 1.00 0.00 C ATOM 53 CE1 TYR A 5 15.963 6.660 -1.183 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.769 5.687 1.006 1.00 0.00 C ATOM 55 CZ TYR A 5 16.077 5.563 -0.343 1.00 0.00 C ATOM 56 OH TYR A 5 16.541 4.385 -0.855 1.00 0.00 O ATOM 0 H TYR A 5 15.193 12.401 0.789 1.00 0.00 H new ATOM 0 HA TYR A 5 16.112 10.238 2.543 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.145 9.123 2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.973 9.746 0.520 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.452 8.741 -1.340 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.047 6.986 2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.213 6.564 -2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.886 4.840 1.666 1.00 0.00 H new ATOM 0 HH TYR A 5 16.567 3.708 -0.147 1.00 0.00 H new ATOM 66 N PRO A 6 18.112 9.919 0.854 1.00 0.00 N ATOM 67 CA PRO A 6 19.306 9.940 -0.055 1.00 0.00 C ATOM 68 C PRO A 6 19.162 10.202 -1.595 1.00 0.00 C ATOM 69 O PRO A 6 19.746 11.149 -2.124 1.00 0.00 O ATOM 70 CB PRO A 6 19.952 8.573 0.285 1.00 0.00 C ATOM 71 CG PRO A 6 18.900 7.779 1.048 1.00 0.00 C ATOM 72 CD PRO A 6 18.246 8.865 1.881 1.00 0.00 C ATOM 0 HA PRO A 6 19.888 10.841 0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.252 8.049 -0.622 1.00 0.00 H new ATOM 0 HB3 PRO A 6 20.850 8.707 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.190 7.291 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.344 6.999 1.667 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.284 8.556 2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.865 9.177 2.722 1.00 0.00 H new ATOM 80 N LEU A 7 18.350 9.405 -2.297 1.00 0.00 N ATOM 81 CA LEU A 7 18.106 9.558 -3.764 1.00 0.00 C ATOM 82 C LEU A 7 17.084 10.680 -4.198 1.00 0.00 C ATOM 83 O LEU A 7 16.938 10.930 -5.398 1.00 0.00 O ATOM 84 CB LEU A 7 17.608 8.184 -4.291 1.00 0.00 C ATOM 85 CG LEU A 7 18.581 6.977 -4.393 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.342 6.590 -3.115 1.00 0.00 C ATOM 87 CD2 LEU A 7 17.783 5.750 -4.847 1.00 0.00 C ATOM 0 H LEU A 7 17.836 8.630 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 7 19.053 9.883 -4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.780 7.876 -3.653 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.198 8.351 -5.287 1.00 0.00 H new ATOM 0 HG LEU A 7 19.346 7.301 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.986 5.735 -3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.951 7.432 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.630 6.329 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.449 4.891 -4.925 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.999 5.537 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.332 5.949 -5.819 1.00 0.00 H new ATOM 99 N CYS A 8 16.360 11.341 -3.280 1.00 0.00 N ATOM 100 CA CYS A 8 15.131 12.113 -3.589 1.00 0.00 C ATOM 101 C CYS A 8 15.290 13.420 -4.441 1.00 0.00 C ATOM 102 O CYS A 8 16.282 14.153 -4.351 1.00 0.00 O ATOM 103 CB CYS A 8 14.463 12.340 -2.222 1.00 0.00 C ATOM 104 SG CYS A 8 13.845 10.771 -1.589 1.00 0.00 S ATOM 0 H CYS A 8 16.608 11.359 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 8 14.513 11.539 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.179 12.770 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.644 13.053 -2.319 1.00 0.00 H new ATOM 109 N HIS A 9 14.292 13.698 -5.290 1.00 0.00 N ATOM 110 CA HIS A 9 14.320 14.839 -6.249 1.00 0.00 C ATOM 111 C HIS A 9 14.094 16.278 -5.627 1.00 0.00 C ATOM 112 O HIS A 9 13.554 16.388 -4.519 1.00 0.00 O ATOM 113 CB HIS A 9 13.349 14.498 -7.423 1.00 0.00 C ATOM 114 CG HIS A 9 11.849 14.373 -7.139 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.964 15.437 -7.237 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.175 13.202 -6.760 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.807 14.801 -6.864 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.833 13.469 -6.570 1.00 0.00 N ATOM 0 H HIS A 9 13.436 13.145 -5.341 1.00 0.00 H new ATOM 0 HA HIS A 9 15.341 14.937 -6.619 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.476 15.265 -8.187 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.680 13.556 -7.860 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.638 12.234 -6.635 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.880 15.352 -6.803 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.076 12.846 -6.289 1.00 0.00 H new