USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 34.450 28.300 6.580 1.00 0.00 N ATOM 56 CA ASP A 5 34.390 29.080 5.360 1.00 0.00 C ATOM 57 C ASP A 5 34.770 28.240 4.150 1.00 0.00 C ATOM 58 O ASP A 5 35.470 28.690 3.250 1.00 0.00 O ATOM 59 CB ASP A 5 35.210 30.370 5.480 1.00 0.00 C ATOM 60 CG ASP A 5 36.590 30.210 6.100 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.960 31.130 6.860 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.320 29.220 5.870 1.00 0.00 O ATOM 0 HA ASP A 5 33.357 29.391 5.204 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.325 30.801 4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.644 31.087 6.075 1.00 0.00 H new ATOM 67 N VAL A 6 34.250 27.010 4.070 1.00 0.00 N ATOM 68 CA VAL A 6 34.560 26.150 2.940 1.00 0.00 C ATOM 69 C VAL A 6 33.420 25.280 2.450 1.00 0.00 C ATOM 70 O VAL A 6 32.310 25.370 2.980 1.00 0.00 O ATOM 71 CB VAL A 6 35.670 25.170 3.320 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.980 25.890 3.570 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.250 24.200 4.420 1.00 0.00 C ATOM 0 H VAL A 6 33.625 26.600 4.764 1.00 0.00 H new ATOM 0 HA VAL A 6 34.829 26.851 2.150 1.00 0.00 H new ATOM 0 HB VAL A 6 35.854 24.524 2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.748 25.165 3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.281 26.421 2.667 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.854 26.603 4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.078 23.528 4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 6 34.979 24.760 5.315 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.392 23.617 4.083 1.00 0.00 H new ATOM 83 N TYR A 7 33.700 24.470 1.420 1.00 0.00 N ATOM 84 CA TYR A 7 32.750 23.540 0.870 1.00 0.00 C ATOM 85 C TYR A 7 32.490 22.350 1.790 1.00 0.00 C ATOM 86 O TYR A 7 33.410 21.900 2.480 1.00 0.00 O ATOM 87 CB TYR A 7 33.180 22.890 -0.450 1.00 0.00 C ATOM 88 CG TYR A 7 33.350 23.770 -1.660 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.300 23.910 -2.580 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.600 24.360 -1.880 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.530 24.520 -3.820 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.730 25.120 -3.040 1.00 0.00 C ATOM 93 CZ TYR A 7 33.720 25.240 -4.020 1.00 0.00 C ATOM 94 OH TYR A 7 33.890 26.000 -5.140 1.00 0.00 O ATOM 0 H TYR A 7 34.606 24.455 0.952 1.00 0.00 H new ATOM 0 HA TYR A 7 31.874 24.173 0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.127 22.379 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.445 22.124 -0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.313 23.547 -2.332 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.419 24.233 -1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.801 24.438 -4.613 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.658 25.649 -3.200 1.00 0.00 H new ATOM 0 HH TYR A 7 34.771 26.429 -5.114 1.00 0.00 H new ATOM 104 N CYS A 8 31.270 21.840 1.700 1.00 0.00 N ATOM 105 CA CYS A 8 30.740 20.660 2.360 1.00 0.00 C ATOM 106 C CYS A 8 29.560 20.120 1.570 1.00 0.00 C ATOM 107 O CYS A 8 28.660 20.860 1.190 1.00 0.00 O ATOM 108 CB CYS A 8 30.220 21.010 3.750 1.00 0.00 C ATOM 109 SG CYS A 8 29.500 19.560 4.570 1.00 0.00 S ATOM 0 H CYS A 8 30.565 22.282 1.110 1.00 0.00 H new ATOM 0 HA CYS A 8 31.544 19.927 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.035 21.406 4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.469 21.796 3.672 1.00 0.00 H new ATOM 0 HG CYS A 8 29.071 19.897 5.750 1.00 0.00 H new ATOM 142 N LYS A 11 28.640 22.510 -1.890 1.00 0.00 N ATOM 143 CA LYS A 11 28.700 23.950 -1.810 1.00 0.00 C ATOM 144 C LYS A 11 29.350 24.510 -0.550 1.00 0.00 C ATOM 145 O LYS A 11 29.470 23.780 0.430 1.00 0.00 O ATOM 146 CB LYS A 11 27.330 24.530 -2.140 1.00 0.00 C ATOM 147 CG LYS A 11 26.310 24.300 -1.030 1.00 0.00 C ATOM 148 CD LYS A 11 24.930 24.930 -1.220 1.00 0.00 C ATOM 149 CE LYS A 11 25.080 26.400 -1.620 1.00 0.00 C ATOM 150 NZ LYS A 11 23.800 27.060 -1.900 1.00 0.00 N ATOM 0 HA LYS A 11 29.404 24.292 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 11 27.427 25.600 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.963 24.082 -3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.179 23.225 -0.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.731 24.678 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.376 24.390 -1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.355 24.852 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.590 26.937 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 11 25.715 26.466 -2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.971 28.051 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 23.321 26.571 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.199 27.027 -1.052 1.00 0.00 H new ATOM 164 N TYR A 12 29.720 25.790 -0.530 1.00 0.00 N ATOM 165 CA TYR A 12 30.190 26.500 0.650 1.00 0.00 C ATOM 166 C TYR A 12 29.100 26.560 1.720 1.00 0.00 C ATOM 167 O TYR A 12 27.920 26.740 1.450 1.00 0.00 O ATOM 168 CB TYR A 12 30.600 27.920 0.310 1.00 0.00 C ATOM 169 CG TYR A 12 32.070 28.160 0.060 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.680 27.610 -1.070 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.770 29.080 0.850 1.00 0.00 C ATOM 172 CE1 TYR A 12 34.040 27.880 -1.280 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.150 29.290 0.760 1.00 0.00 C ATOM 174 CZ TYR A 12 34.750 28.700 -0.380 1.00 0.00 C ATOM 175 OH TYR A 12 36.070 28.940 -0.620 1.00 0.00 O ATOM 0 H TYR A 12 29.699 26.377 -1.364 1.00 0.00 H new ATOM 0 HA TYR A 12 31.053 25.951 1.027 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.049 28.230 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.283 28.570 1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 12 32.121 26.996 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.213 29.661 1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.546 27.458 -2.136 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.708 29.852 1.494 1.00 0.00 H new ATOM 0 HH TYR A 12 36.430 29.522 0.082 1.00 0.00 H new