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+ -127:sc= 0.0457 (180deg=-1.19) 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 12.564 9.579 -5.973 1.00 0.00 N ATOM 2 CA VAL A 1 11.889 9.009 -4.771 1.00 0.00 C ATOM 3 C VAL A 1 10.932 10.079 -4.138 1.00 0.00 C ATOM 4 O VAL A 1 9.740 10.118 -4.454 1.00 0.00 O ATOM 5 CB VAL A 1 12.944 8.261 -3.859 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.402 7.768 -2.502 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.525 7.010 -4.545 1.00 0.00 C ATOM 0 H1 VAL A 1 12.421 8.945 -6.785 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.160 10.513 -6.188 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.582 9.677 -5.785 1.00 0.00 H new ATOM 0 HA VAL A 1 11.195 8.203 -5.008 1.00 0.00 H new ATOM 0 HB VAL A 1 13.695 9.033 -3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.199 7.269 -1.951 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.039 8.618 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.584 7.068 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.244 6.531 -3.880 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.719 6.312 -4.771 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.024 7.301 -5.470 1.00 0.00 H new ATOM 18 N CYS A 2 11.446 10.944 -3.255 1.00 0.00 N ATOM 19 CA CYS A 2 10.639 11.751 -2.298 1.00 0.00 C ATOM 20 C CYS A 2 11.110 13.248 -2.172 1.00 0.00 C ATOM 21 O CYS A 2 11.604 13.843 -3.131 1.00 0.00 O ATOM 22 CB CYS A 2 10.762 10.942 -0.980 1.00 0.00 C ATOM 23 SG CYS A 2 12.430 11.004 -0.264 1.00 0.00 S ATOM 0 H CYS A 2 12.449 11.114 -3.175 1.00 0.00 H new ATOM 0 HA CYS A 2 9.605 11.877 -2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.046 11.329 -0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.493 9.903 -1.171 1.00 0.00 H new ATOM 28 N CYS A 3 10.983 13.865 -0.985 1.00 0.00 N ATOM 29 CA CYS A 3 11.863 14.968 -0.529 1.00 0.00 C ATOM 30 C CYS A 3 12.744 14.505 0.685 1.00 0.00 C ATOM 31 O CYS A 3 12.218 14.154 1.747 1.00 0.00 O ATOM 32 CB CYS A 3 10.943 16.149 -0.160 1.00 0.00 C ATOM 33 SG CYS A 3 11.907 17.544 0.444 1.00 0.00 S ATOM 0 H CYS A 3 10.264 13.615 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 3 12.560 15.270 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.364 16.452 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.230 15.836 0.603 1.00 0.00 H new ATOM 0 HG CYS A 3 11.109 18.525 0.745 1.00 0.00 H new ATOM 38 N GLY A 4 14.081 14.520 0.543 1.00 0.00 N ATOM 39 CA GLY A 4 15.024 14.323 1.692 1.00 0.00 C ATOM 40 C GLY A 4 15.659 12.931 1.870 1.00 0.00 C ATOM 41 O GLY A 4 15.407 12.275 2.880 1.00 0.00 O ATOM 0 H GLY A 4 14.547 14.666 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.831 15.049 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.489 14.567 2.610 1.00 0.00 H new ATOM 45 N TYR A 5 16.488 12.492 0.914 1.00 0.00 N ATOM 46 CA TYR A 5 17.065 11.111 0.836 1.00 0.00 C ATOM 47 C TYR A 5 18.009 11.026 -0.438 1.00 0.00 C ATOM 48 O TYR A 5 17.756 11.733 -1.425 1.00 0.00 O ATOM 49 CB TYR A 5 15.909 10.050 0.897 1.00 0.00 C ATOM 50 CG TYR A 5 16.129 8.584 0.496 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.532 7.663 1.466 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.919 8.149 -0.819 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.755 6.333 1.122 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.090 6.804 -1.144 1.00 0.00 C ATOM 55 CZ TYR A 5 16.516 5.902 -0.178 1.00 0.00 C ATOM 56 OH TYR A 5 16.790 4.610 -0.526 1.00 0.00 O ATOM 0 H TYR A 5 16.794 13.090 0.146 1.00 0.00 H new ATOM 0 HA TYR A 5 17.699 10.880 1.692 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.542 10.044 1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 5 15.101 10.429 0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 5 16.671 7.985 2.488 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.625 8.855 -1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.114 5.636 1.865 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.891 6.463 -2.149 1.00 0.00 H new ATOM 0 HH TYR A 5 16.565 4.471 -1.470 1.00 0.00 H new ATOM 66 N PRO A 6 19.090 10.188 -0.507 1.00 0.00 N ATOM 67 CA PRO A 6 19.918 9.964 -1.740 1.00 0.00 C ATOM 68 C PRO A 6 19.263 9.981 -3.165 1.00 0.00 C ATOM 69 O PRO A 6 19.609 10.810 -4.008 1.00 0.00 O ATOM 70 CB PRO A 6 20.583 8.604 -1.397 1.00 0.00 C ATOM 71 CG PRO A 6 19.732 8.001 -0.286 1.00 0.00 C ATOM 72 CD PRO A 6 19.476 9.241 0.557 1.00 0.00 C ATOM 0 HA PRO A 6 20.567 10.825 -1.900 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.610 7.950 -2.269 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.614 8.743 -1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.811 7.556 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.259 7.223 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.684 9.091 1.291 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.361 9.565 1.104 1.00 0.00 H new ATOM 80 N LEU A 7 18.289 9.100 -3.407 1.00 0.00 N ATOM 81 CA LEU A 7 17.529 9.038 -4.689 1.00 0.00 C ATOM 82 C LEU A 7 16.390 10.120 -4.880 1.00 0.00 C ATOM 83 O LEU A 7 15.801 10.201 -5.960 1.00 0.00 O ATOM 84 CB LEU A 7 16.902 7.623 -4.781 1.00 0.00 C ATOM 85 CG LEU A 7 17.758 6.333 -4.916 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.735 6.019 -3.773 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.805 5.138 -5.051 1.00 0.00 C ATOM 0 H LEU A 7 17.993 8.401 -2.726 1.00 0.00 H new ATOM 0 HA LEU A 7 18.245 9.256 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.288 7.497 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.225 7.638 -5.635 1.00 0.00 H new ATOM 0 HG LEU A 7 18.387 6.513 -5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.268 5.094 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.451 6.835 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.181 5.905 -2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.384 4.220 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.171 5.076 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.181 5.268 -5.936 1.00 0.00 H new ATOM 99 N CYS A 8 16.021 10.904 -3.849 1.00 0.00 N ATOM 100 CA CYS A 8 14.825 11.783 -3.863 1.00 0.00 C ATOM 101 C CYS A 8 14.895 13.053 -4.772 1.00 0.00 C ATOM 102 O CYS A 8 15.964 13.604 -5.045 1.00 0.00 O ATOM 103 CB CYS A 8 14.515 12.078 -2.383 1.00 0.00 C ATOM 104 SG CYS A 8 13.849 10.590 -1.620 1.00 0.00 S ATOM 0 H CYS A 8 16.545 10.949 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 8 14.003 11.262 -4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.420 12.395 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.799 12.896 -2.303 1.00 0.00 H new ATOM 109 N HIS A 9 13.723 13.494 -5.246 1.00 0.00 N ATOM 110 CA HIS A 9 13.592 14.674 -6.143 1.00 0.00 C ATOM 111 C HIS A 9 13.421 16.056 -5.395 1.00 0.00 C ATOM 112 O HIS A 9 13.098 16.070 -4.198 1.00 0.00 O ATOM 113 CB HIS A 9 12.457 14.361 -7.167 1.00 0.00 C ATOM 114 CG HIS A 9 11.014 14.259 -6.662 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.166 15.350 -6.571 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.345 13.083 -6.289 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.034 14.724 -6.122 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.045 13.375 -5.910 1.00 0.00 N ATOM 0 H HIS A 9 12.832 13.050 -5.025 1.00 0.00 H new ATOM 0 HA HIS A 9 14.533 14.824 -6.672 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.484 15.134 -7.935 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.703 13.418 -7.655 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.780 12.095 -6.296 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.136 15.295 -5.936 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.307 12.759 -5.570 1.00 0.00 H new