USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 27:sc= 0.106 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 1.906 -6.814 3.802 1.00 0.00 N ATOM 24 CA CYS A 2 1.052 -5.761 3.284 1.00 0.00 C ATOM 25 C CYS A 2 1.711 -5.179 2.031 1.00 0.00 C ATOM 26 O CYS A 2 2.921 -5.305 1.846 1.00 0.00 O ATOM 27 CB CYS A 2 0.780 -4.685 4.338 1.00 0.00 C ATOM 28 SG CYS A 2 -0.012 -5.295 5.871 1.00 0.00 S ATOM 0 HA CYS A 2 0.078 -6.175 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.723 -4.205 4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.144 -3.918 3.898 1.00 0.00 H new ATOM 33 N LYS A 3 0.886 -4.555 1.203 1.00 0.00 N ATOM 34 CA LYS A 3 1.373 -3.956 -0.027 1.00 0.00 C ATOM 35 C LYS A 3 0.929 -2.493 -0.087 1.00 0.00 C ATOM 36 O LYS A 3 -0.265 -2.205 -0.173 1.00 0.00 O ATOM 37 CB LYS A 3 0.934 -4.781 -1.238 1.00 0.00 C ATOM 38 CG LYS A 3 2.039 -4.841 -2.293 1.00 0.00 C ATOM 39 CD LYS A 3 2.176 -6.252 -2.866 1.00 0.00 C ATOM 40 CE LYS A 3 1.045 -6.555 -3.852 1.00 0.00 C ATOM 41 NZ LYS A 3 1.491 -7.541 -4.862 1.00 0.00 N ATOM 0 H LYS A 3 -0.116 -4.452 1.360 1.00 0.00 H new ATOM 0 HA LYS A 3 2.463 -3.961 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.676 -5.791 -0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.035 -4.344 -1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.818 -4.139 -3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.986 -4.531 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.138 -6.353 -3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.162 -6.981 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.179 -6.942 -3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.729 -5.636 -4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.713 -7.736 -5.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.303 -7.158 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.771 -8.423 -4.387 1.00 0.00 H new ATOM 54 N PHE A 4 1.912 -1.606 -0.037 1.00 0.00 N ATOM 55 CA PHE A 4 1.637 -0.179 -0.084 1.00 0.00 C ATOM 56 C PHE A 4 1.942 0.391 -1.470 1.00 0.00 C ATOM 57 O PHE A 4 2.852 -0.077 -2.153 1.00 0.00 O ATOM 58 CB PHE A 4 2.555 0.486 0.942 1.00 0.00 C ATOM 59 CG PHE A 4 2.902 -0.404 2.138 1.00 0.00 C ATOM 60 CD1 PHE A 4 2.068 -0.455 3.210 1.00 0.00 C ATOM 61 CD2 PHE A 4 4.044 -1.144 2.127 1.00 0.00 C ATOM 62 CE1 PHE A 4 2.389 -1.281 4.322 1.00 0.00 C ATOM 63 CE2 PHE A 4 4.365 -1.970 3.236 1.00 0.00 C ATOM 64 CZ PHE A 4 3.531 -2.021 4.309 1.00 0.00 C ATOM 0 H PHE A 4 2.900 -1.848 0.036 1.00 0.00 H new ATOM 0 HA PHE A 4 0.585 0.006 0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.478 0.787 0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.077 1.396 1.306 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.161 0.132 3.217 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.706 -1.103 1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.728 -1.321 5.175 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.271 -2.558 3.228 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.775 -2.650 5.152 1.00 0.00 H new ATOM 74 N GLU A 5 1.163 1.395 -1.846 1.00 0.00 N ATOM 75 CA GLU A 5 1.338 2.035 -3.138 1.00 0.00 C ATOM 76 C GLU A 5 1.050 3.535 -3.032 1.00 0.00 C ATOM 77 O GLU A 5 0.602 4.155 -3.994 1.00 0.00 O ATOM 78 CB GLU A 5 0.440 1.363 -4.214 1.00 0.00 C ATOM 79 CG GLU A 5 1.133 0.894 -5.537 1.00 0.00 C ATOM 80 CD GLU A 5 0.382 1.080 -6.857 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.856 0.774 -7.943 1.00 0.00 O ATOM 0 H GLU A 5 0.409 1.781 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 5 2.375 1.910 -3.450 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.040 0.496 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.352 2.064 -4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.084 1.421 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.364 -0.166 -5.433 1.00 0.00 H new ATOM 146 N THR A 8 -2.936 4.670 -2.646 1.00 0.00 N ATOM 147 CA THR A 8 -3.749 3.696 -3.350 1.00 0.00 C ATOM 148 C THR A 8 -3.507 2.292 -2.791 1.00 0.00 C ATOM 149 O THR A 8 -3.991 1.307 -3.345 1.00 0.00 O ATOM 150 CB THR A 8 -3.442 3.814 -4.845 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.966 5.089 -5.208 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.249 2.825 -5.690 1.00 0.00 C ATOM 0 HA THR A 8 -4.811 3.891 -3.204 1.00 0.00 H new ATOM 0 HB THR A 8 -2.378 3.648 -5.010 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.965 5.678 -4.425 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.993 2.951 -6.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.016 1.806 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.314 3.012 -5.551 1.00 0.00 H new ATOM 160 N PHE A 9 -2.759 2.247 -1.698 1.00 0.00 N ATOM 161 CA PHE A 9 -2.447 0.982 -1.057 1.00 0.00 C ATOM 162 C PHE A 9 -3.631 0.018 -1.142 1.00 0.00 C ATOM 163 O PHE A 9 -4.777 0.417 -0.939 1.00 0.00 O ATOM 164 CB PHE A 9 -2.155 1.286 0.414 1.00 0.00 C ATOM 165 CG PHE A 9 -2.586 0.177 1.376 1.00 0.00 C ATOM 166 CD1 PHE A 9 -3.901 0.018 1.682 1.00 0.00 C ATOM 167 CD2 PHE A 9 -1.654 -0.647 1.924 1.00 0.00 C ATOM 168 CE1 PHE A 9 -4.301 -1.011 2.576 1.00 0.00 C ATOM 169 CE2 PHE A 9 -2.053 -1.675 2.817 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.369 -1.835 3.124 1.00 0.00 C ATOM 0 H PHE A 9 -2.360 3.067 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.596 0.514 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.086 1.461 0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.662 2.210 0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.641 0.673 1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.610 -0.519 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.345 -1.139 2.820 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.313 -2.330 3.253 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.673 -2.617 3.804 1.00 0.00 H new ATOM 204 N SER A 11 -4.990 -4.345 -0.536 1.00 0.00 N ATOM 205 CA SER A 11 -4.893 -5.458 0.394 1.00 0.00 C ATOM 206 C SER A 11 -4.561 -4.942 1.795 1.00 0.00 C ATOM 207 O SER A 11 -4.670 -3.746 2.062 1.00 0.00 O ATOM 208 CB SER A 11 -3.842 -6.483 -0.099 1.00 0.00 C ATOM 209 OG SER A 11 -2.502 -6.116 0.244 1.00 0.00 O ATOM 0 HA SER A 11 -5.854 -5.970 0.443 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.066 -7.460 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.920 -6.583 -1.182 1.00 0.00 H new ATOM 0 HG SER A 11 -1.881 -6.797 -0.089 1.00 0.00 H new ATOM 215 N CYS A 12 -4.163 -5.868 2.654 1.00 0.00 N ATOM 216 CA CYS A 12 -3.814 -5.522 4.022 1.00 0.00 C ATOM 217 C CYS A 12 -4.880 -4.565 4.561 1.00 0.00 C ATOM 218 O CYS A 12 -4.826 -3.282 4.249 1.00 0.00 O ATOM 219 CB CYS A 12 -2.408 -4.923 4.112 1.00 0.00 C ATOM 220 SG CYS A 12 -1.908 -4.390 5.790 1.00 0.00 S ATOM 0 H CYS A 12 -4.074 -6.859 2.429 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.793 -6.423 4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.690 -5.660 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.350 -4.066 3.441 1.00 0.00 H new