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+ -135:sc= 0 (180deg=-0.77) 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= -0.137 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.692 10.131 -6.356 1.00 0.00 N ATOM 2 CA VAL A 1 11.947 9.348 -5.322 1.00 0.00 C ATOM 3 C VAL A 1 10.949 10.241 -4.506 1.00 0.00 C ATOM 4 O VAL A 1 9.734 10.016 -4.542 1.00 0.00 O ATOM 5 CB VAL A 1 12.943 8.433 -4.505 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.366 7.821 -3.209 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.438 7.244 -5.353 1.00 0.00 C ATOM 0 H1 VAL A 1 12.701 9.602 -7.252 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.224 11.049 -6.500 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.669 10.287 -6.036 1.00 0.00 H new ATOM 0 HA VAL A 1 11.269 8.640 -5.799 1.00 0.00 H new ATOM 0 HB VAL A 1 13.744 9.123 -4.237 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.128 7.211 -2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.058 8.620 -2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.505 7.199 -3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.121 6.635 -4.761 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.586 6.638 -5.662 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.957 7.618 -6.236 1.00 0.00 H new ATOM 18 N CYS A 2 11.462 11.195 -3.716 1.00 0.00 N ATOM 19 CA CYS A 2 10.698 11.891 -2.641 1.00 0.00 C ATOM 20 C CYS A 2 11.196 13.360 -2.366 1.00 0.00 C ATOM 21 O CYS A 2 11.712 14.031 -3.261 1.00 0.00 O ATOM 22 CB CYS A 2 10.815 10.938 -1.420 1.00 0.00 C ATOM 23 SG CYS A 2 12.470 10.919 -0.692 1.00 0.00 S ATOM 0 H CYS A 2 12.427 11.517 -3.797 1.00 0.00 H new ATOM 0 HA CYS A 2 9.657 12.061 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.094 11.240 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.549 9.927 -1.729 1.00 0.00 H new ATOM 28 N CYS A 3 11.115 13.835 -1.111 1.00 0.00 N ATOM 29 CA CYS A 3 12.003 14.900 -0.576 1.00 0.00 C ATOM 30 C CYS A 3 13.277 14.356 0.178 1.00 0.00 C ATOM 31 O CYS A 3 14.393 14.717 -0.200 1.00 0.00 O ATOM 32 CB CYS A 3 11.080 15.813 0.261 1.00 0.00 C ATOM 33 SG CYS A 3 11.998 17.041 1.204 1.00 0.00 S ATOM 0 H CYS A 3 10.433 13.495 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 3 12.473 15.471 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.377 16.319 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.491 15.201 0.944 1.00 0.00 H new ATOM 0 HG CYS A 3 11.168 17.776 1.883 1.00 0.00 H new ATOM 38 N GLY A 4 13.154 13.512 1.222 1.00 0.00 N ATOM 39 CA GLY A 4 14.293 13.145 2.123 1.00 0.00 C ATOM 40 C GLY A 4 14.878 11.722 2.019 1.00 0.00 C ATOM 41 O GLY A 4 14.620 10.885 2.886 1.00 0.00 O ATOM 0 H GLY A 4 12.274 13.062 1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.103 13.852 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.965 13.295 3.152 1.00 0.00 H new ATOM 45 N TYR A 5 15.694 11.462 0.988 1.00 0.00 N ATOM 46 CA TYR A 5 16.351 10.138 0.732 1.00 0.00 C ATOM 47 C TYR A 5 17.487 10.301 -0.367 1.00 0.00 C ATOM 48 O TYR A 5 17.409 11.222 -1.191 1.00 0.00 O ATOM 49 CB TYR A 5 15.233 9.076 0.429 1.00 0.00 C ATOM 50 CG TYR A 5 15.543 7.723 -0.224 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.606 7.603 -1.616 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.718 6.587 0.570 1.00 0.00 C ATOM 53 CE1 TYR A 5 15.820 6.354 -2.200 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.949 5.346 -0.017 1.00 0.00 C ATOM 55 CZ TYR A 5 15.973 5.226 -1.403 1.00 0.00 C ATOM 56 OH TYR A 5 16.148 3.999 -1.989 1.00 0.00 O ATOM 0 H TYR A 5 15.931 12.165 0.288 1.00 0.00 H new ATOM 0 HA TYR A 5 16.882 9.759 1.605 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.741 8.860 1.378 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.497 9.569 -0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.489 8.477 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.674 6.672 1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.867 6.264 -3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.110 4.477 0.603 1.00 0.00 H new ATOM 0 HH TYR A 5 16.241 3.315 -1.294 1.00 0.00 H new ATOM 66 N PRO A 6 18.547 9.440 -0.468 1.00 0.00 N ATOM 67 CA PRO A 6 19.557 9.448 -1.581 1.00 0.00 C ATOM 68 C PRO A 6 19.170 9.779 -3.063 1.00 0.00 C ATOM 69 O PRO A 6 19.859 10.550 -3.734 1.00 0.00 O ATOM 70 CB PRO A 6 20.151 8.022 -1.450 1.00 0.00 C ATOM 71 CG PRO A 6 19.199 7.245 -0.554 1.00 0.00 C ATOM 72 CD PRO A 6 18.789 8.309 0.448 1.00 0.00 C ATOM 0 HA PRO A 6 20.205 10.312 -1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.241 7.547 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.151 8.055 -1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.346 6.851 -1.106 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.687 6.397 -0.075 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.898 8.030 1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.573 8.521 1.175 1.00 0.00 H new ATOM 80 N LEU A 7 18.092 9.184 -3.578 1.00 0.00 N ATOM 81 CA LEU A 7 17.573 9.454 -4.956 1.00 0.00 C ATOM 82 C LEU A 7 16.589 10.679 -5.099 1.00 0.00 C ATOM 83 O LEU A 7 16.153 10.989 -6.210 1.00 0.00 O ATOM 84 CB LEU A 7 16.881 8.148 -5.432 1.00 0.00 C ATOM 85 CG LEU A 7 17.736 6.925 -5.866 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.748 6.393 -4.839 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.791 5.776 -6.235 1.00 0.00 C ATOM 0 H LEU A 7 17.540 8.497 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 7 18.424 9.743 -5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.227 7.816 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.240 8.410 -6.274 1.00 0.00 H new ATOM 0 HG LEU A 7 18.336 7.289 -6.700 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.281 5.541 -5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.461 7.179 -4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.221 6.081 -3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.375 4.909 -6.542 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.181 5.515 -5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.144 6.086 -7.055 1.00 0.00 H new ATOM 99 N CYS A 8 16.183 11.357 -4.017 1.00 0.00 N ATOM 100 CA CYS A 8 15.010 12.261 -4.008 1.00 0.00 C ATOM 101 C CYS A 8 15.175 13.662 -4.683 1.00 0.00 C ATOM 102 O CYS A 8 16.252 14.263 -4.722 1.00 0.00 O ATOM 103 CB CYS A 8 14.596 12.322 -2.534 1.00 0.00 C ATOM 104 SG CYS A 8 13.915 10.726 -2.072 1.00 0.00 S ATOM 0 H CYS A 8 16.657 11.298 -3.116 1.00 0.00 H new ATOM 0 HA CYS A 8 14.233 11.858 -4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.455 12.564 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.858 13.109 -2.379 1.00 0.00 H new ATOM 109 N HIS A 9 14.059 14.154 -5.220 1.00 0.00 N ATOM 110 CA HIS A 9 13.968 15.458 -5.934 1.00 0.00 C ATOM 111 C HIS A 9 13.830 16.723 -4.996 1.00 0.00 C ATOM 112 O HIS A 9 13.645 16.559 -3.781 1.00 0.00 O ATOM 113 CB HIS A 9 12.793 15.278 -6.951 1.00 0.00 C ATOM 114 CG HIS A 9 11.389 14.970 -6.415 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.524 15.949 -5.955 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.754 13.716 -6.433 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.431 15.172 -5.684 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.462 13.834 -5.954 1.00 0.00 N ATOM 0 H HIS A 9 13.168 13.659 -5.178 1.00 0.00 H new ATOM 0 HA HIS A 9 14.904 15.687 -6.443 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.727 16.191 -7.543 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.069 14.474 -7.634 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.208 12.796 -6.771 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.544 15.617 -5.257 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.739 13.124 -5.836 1.00 0.00 H new