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+ -113:sc= -0.0829 (180deg=-2.19!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.849 9.969 -6.023 1.00 0.00 N ATOM 2 CA VAL A 1 12.882 9.178 -5.212 1.00 0.00 C ATOM 3 C VAL A 1 11.680 10.068 -4.739 1.00 0.00 C ATOM 4 O VAL A 1 10.557 9.896 -5.217 1.00 0.00 O ATOM 5 CB VAL A 1 13.678 8.326 -4.147 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.842 7.779 -2.972 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.365 7.105 -4.801 1.00 0.00 C ATOM 0 H1 VAL A 1 13.839 9.628 -7.005 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.579 10.973 -6.003 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.805 9.859 -5.628 1.00 0.00 H new ATOM 0 HA VAL A 1 12.358 8.421 -5.796 1.00 0.00 H new ATOM 0 HB VAL A 1 14.393 9.045 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.486 7.210 -2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.394 8.610 -2.427 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.055 7.130 -3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.904 6.540 -4.040 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.611 6.466 -5.261 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.065 7.447 -5.563 1.00 0.00 H new ATOM 18 N CYS A 2 11.893 10.997 -3.794 1.00 0.00 N ATOM 19 CA CYS A 2 10.797 11.621 -2.996 1.00 0.00 C ATOM 20 C CYS A 2 10.994 13.142 -2.638 1.00 0.00 C ATOM 21 O CYS A 2 11.709 13.868 -3.334 1.00 0.00 O ATOM 22 CB CYS A 2 10.711 10.704 -1.749 1.00 0.00 C ATOM 23 SG CYS A 2 12.121 10.935 -0.637 1.00 0.00 S ATOM 0 H CYS A 2 12.822 11.344 -3.553 1.00 0.00 H new ATOM 0 HA CYS A 2 9.871 11.672 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.787 10.911 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.668 9.662 -2.067 1.00 0.00 H new ATOM 28 N CYS A 3 10.417 13.626 -1.518 1.00 0.00 N ATOM 29 CA CYS A 3 11.029 14.706 -0.697 1.00 0.00 C ATOM 30 C CYS A 3 11.340 14.223 0.770 1.00 0.00 C ATOM 31 O CYS A 3 10.551 14.440 1.699 1.00 0.00 O ATOM 32 CB CYS A 3 10.083 15.921 -0.754 1.00 0.00 C ATOM 33 SG CYS A 3 10.891 17.327 0.020 1.00 0.00 S ATOM 0 H CYS A 3 9.525 13.288 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 3 12.001 14.992 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.831 16.154 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.148 15.695 -0.241 1.00 0.00 H new ATOM 0 HG CYS A 3 10.102 18.359 -0.024 1.00 0.00 H new ATOM 38 N GLY A 4 12.494 13.561 0.985 1.00 0.00 N ATOM 39 CA GLY A 4 12.893 13.048 2.337 1.00 0.00 C ATOM 40 C GLY A 4 13.733 11.753 2.452 1.00 0.00 C ATOM 41 O GLY A 4 13.488 10.955 3.355 1.00 0.00 O ATOM 0 H GLY A 4 13.173 13.363 0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.450 13.842 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.978 12.894 2.909 1.00 0.00 H new ATOM 45 N TYR A 5 14.724 11.533 1.582 1.00 0.00 N ATOM 46 CA TYR A 5 15.549 10.286 1.532 1.00 0.00 C ATOM 47 C TYR A 5 16.875 10.570 0.720 1.00 0.00 C ATOM 48 O TYR A 5 16.871 11.474 -0.125 1.00 0.00 O ATOM 49 CB TYR A 5 14.645 9.101 1.038 1.00 0.00 C ATOM 50 CG TYR A 5 15.239 7.844 0.384 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.692 7.876 -0.940 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.321 6.651 1.105 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.213 6.725 -1.526 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.852 5.505 0.514 1.00 0.00 C ATOM 55 CZ TYR A 5 16.294 5.545 -0.803 1.00 0.00 C ATOM 56 OH TYR A 5 16.879 4.454 -1.384 1.00 0.00 O ATOM 0 H TYR A 5 14.993 12.217 0.875 1.00 0.00 H new ATOM 0 HA TYR A 5 15.904 9.967 2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.068 8.765 1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.936 9.522 0.325 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.637 8.793 -1.507 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.971 6.616 2.126 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.556 6.752 -2.550 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.920 4.587 1.079 1.00 0.00 H new ATOM 0 HH TYR A 5 16.864 3.702 -0.756 1.00 0.00 H new ATOM 66 N PRO A 6 18.020 9.838 0.894 1.00 0.00 N ATOM 67 CA PRO A 6 19.248 9.979 0.048 1.00 0.00 C ATOM 68 C PRO A 6 19.137 10.388 -1.462 1.00 0.00 C ATOM 69 O PRO A 6 19.575 11.475 -1.835 1.00 0.00 O ATOM 70 CB PRO A 6 19.947 8.618 0.299 1.00 0.00 C ATOM 71 CG PRO A 6 18.915 7.726 0.976 1.00 0.00 C ATOM 72 CD PRO A 6 18.157 8.715 1.845 1.00 0.00 C ATOM 0 HA PRO A 6 19.800 10.871 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.287 8.177 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 6 20.827 8.743 0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.263 7.236 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.383 6.939 1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.193 8.327 2.174 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.712 8.993 2.741 1.00 0.00 H new ATOM 80 N LEU A 7 18.482 9.580 -2.302 1.00 0.00 N ATOM 81 CA LEU A 7 18.284 9.879 -3.756 1.00 0.00 C ATOM 82 C LEU A 7 17.237 10.996 -4.133 1.00 0.00 C ATOM 83 O LEU A 7 17.120 11.348 -5.312 1.00 0.00 O ATOM 84 CB LEU A 7 17.847 8.561 -4.449 1.00 0.00 C ATOM 85 CG LEU A 7 18.852 7.395 -4.638 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.564 6.886 -3.376 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.088 6.225 -5.263 1.00 0.00 C ATOM 0 H LEU A 7 18.067 8.695 -2.009 1.00 0.00 H new ATOM 0 HA LEU A 7 19.241 10.279 -4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.001 8.167 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.475 8.827 -5.438 1.00 0.00 H new ATOM 0 HG LEU A 7 19.650 7.796 -5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.238 6.072 -3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.135 7.699 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.824 6.525 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.766 5.385 -5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.277 5.924 -4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.676 6.532 -6.224 1.00 0.00 H new ATOM 99 N CYS A 8 16.439 11.512 -3.185 1.00 0.00 N ATOM 100 CA CYS A 8 15.192 12.256 -3.473 1.00 0.00 C ATOM 101 C CYS A 8 15.309 13.559 -4.333 1.00 0.00 C ATOM 102 O CYS A 8 16.235 14.363 -4.189 1.00 0.00 O ATOM 103 CB CYS A 8 14.508 12.431 -2.107 1.00 0.00 C ATOM 104 SG CYS A 8 13.899 10.822 -1.575 1.00 0.00 S ATOM 0 H CYS A 8 16.638 11.427 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 8 14.579 11.680 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.212 12.832 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.686 13.143 -2.181 1.00 0.00 H new ATOM 109 N HIS A 9 14.365 13.720 -5.271 1.00 0.00 N ATOM 110 CA HIS A 9 14.350 14.850 -6.242 1.00 0.00 C ATOM 111 C HIS A 9 14.060 16.271 -5.620 1.00 0.00 C ATOM 112 O HIS A 9 13.503 16.334 -4.517 1.00 0.00 O ATOM 113 CB HIS A 9 13.378 14.446 -7.394 1.00 0.00 C ATOM 114 CG HIS A 9 11.877 14.363 -7.112 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.043 15.468 -7.178 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.146 13.203 -6.811 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.851 14.862 -6.874 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.808 13.515 -6.651 1.00 0.00 N ATOM 0 H HIS A 9 13.584 13.075 -5.387 1.00 0.00 H new ATOM 0 HA HIS A 9 15.357 14.998 -6.631 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.520 15.158 -8.207 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.696 13.472 -7.765 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.566 12.213 -6.718 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.947 15.449 -6.811 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.016 12.912 -6.430 1.00 0.00 H new