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 33:sc= 0.608 USER MOD Single : A 11 SER OG : rot -19:sc= 0.249 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 1.585 -7.738 3.762 1.00 0.00 N ATOM 24 CA CYS A 2 0.997 -6.429 3.530 1.00 0.00 C ATOM 25 C CYS A 2 1.799 -5.730 2.432 1.00 0.00 C ATOM 26 O CYS A 2 2.925 -6.125 2.132 1.00 0.00 O ATOM 27 CB CYS A 2 0.942 -5.598 4.814 1.00 0.00 C ATOM 28 SG CYS A 2 -0.657 -5.658 5.701 1.00 0.00 S ATOM 0 HA CYS A 2 -0.037 -6.544 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.727 -5.943 5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.166 -4.560 4.568 1.00 0.00 H new ATOM 33 N LYS A 3 1.187 -4.703 1.858 1.00 0.00 N ATOM 34 CA LYS A 3 1.829 -3.946 0.799 1.00 0.00 C ATOM 35 C LYS A 3 1.126 -2.595 0.643 1.00 0.00 C ATOM 36 O LYS A 3 -0.052 -2.464 0.973 1.00 0.00 O ATOM 37 CB LYS A 3 1.879 -4.764 -0.492 1.00 0.00 C ATOM 38 CG LYS A 3 3.063 -4.344 -1.366 1.00 0.00 C ATOM 39 CD LYS A 3 3.292 -5.347 -2.499 1.00 0.00 C ATOM 40 CE LYS A 3 1.967 -5.756 -3.145 1.00 0.00 C ATOM 41 NZ LYS A 3 2.212 -6.529 -4.382 1.00 0.00 N ATOM 0 H LYS A 3 0.253 -4.379 2.108 1.00 0.00 H new ATOM 0 HA LYS A 3 2.867 -3.738 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.959 -5.824 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.950 -4.632 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.878 -3.354 -1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.962 -4.269 -0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.947 -4.908 -3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.799 -6.230 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.383 -6.354 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.378 -4.868 -3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.303 -6.799 -4.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.750 -5.946 -5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.756 -7.386 -4.154 1.00 0.00 H new ATOM 54 N PHE A 4 1.878 -1.627 0.142 1.00 0.00 N ATOM 55 CA PHE A 4 1.340 -0.291 -0.061 1.00 0.00 C ATOM 56 C PHE A 4 1.678 0.229 -1.460 1.00 0.00 C ATOM 57 O PHE A 4 2.536 -0.330 -2.145 1.00 0.00 O ATOM 58 CB PHE A 4 1.997 0.617 0.980 1.00 0.00 C ATOM 59 CG PHE A 4 3.498 0.379 1.157 1.00 0.00 C ATOM 60 CD1 PHE A 4 4.371 0.802 0.203 1.00 0.00 C ATOM 61 CD2 PHE A 4 3.959 -0.256 2.267 1.00 0.00 C ATOM 62 CE1 PHE A 4 5.763 0.581 0.366 1.00 0.00 C ATOM 63 CE2 PHE A 4 5.353 -0.478 2.431 1.00 0.00 C ATOM 64 CZ PHE A 4 6.225 -0.054 1.477 1.00 0.00 C ATOM 0 H PHE A 4 2.855 -1.740 -0.130 1.00 0.00 H new ATOM 0 HA PHE A 4 0.255 -0.307 0.039 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.836 1.656 0.694 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.501 0.470 1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.004 1.306 -0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.266 -0.592 3.024 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.456 0.917 -0.392 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.720 -0.983 3.312 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.285 -0.222 1.602 1.00 0.00 H new ATOM 74 N GLU A 5 0.987 1.291 -1.844 1.00 0.00 N ATOM 75 CA GLU A 5 1.201 1.893 -3.149 1.00 0.00 C ATOM 76 C GLU A 5 0.956 3.401 -3.084 1.00 0.00 C ATOM 77 O GLU A 5 0.570 4.014 -4.079 1.00 0.00 O ATOM 78 CB GLU A 5 0.303 1.220 -4.223 1.00 0.00 C ATOM 79 CG GLU A 5 1.007 0.680 -5.512 1.00 0.00 C ATOM 80 CD GLU A 5 0.132 0.265 -6.698 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.595 -0.138 -7.757 1.00 0.00 O ATOM 0 H GLU A 5 0.277 1.751 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 5 2.239 1.731 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.221 0.389 -3.752 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.454 1.941 -4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.697 1.449 -5.861 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.609 -0.182 -5.225 1.00 0.00 H new ATOM 146 N THR A 8 -2.839 4.769 -2.922 1.00 0.00 N ATOM 147 CA THR A 8 -3.606 3.728 -3.586 1.00 0.00 C ATOM 148 C THR A 8 -3.482 2.407 -2.824 1.00 0.00 C ATOM 149 O THR A 8 -3.946 1.370 -3.295 1.00 0.00 O ATOM 150 CB THR A 8 -3.127 3.641 -5.036 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.118 4.995 -5.482 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.144 2.954 -5.948 1.00 0.00 C ATOM 0 HA THR A 8 -4.670 3.964 -3.594 1.00 0.00 H new ATOM 0 HB THR A 8 -2.182 3.099 -5.074 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.896 5.585 -4.732 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.755 2.919 -6.965 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.324 1.939 -5.593 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.079 3.514 -5.937 1.00 0.00 H new ATOM 160 N PHE A 9 -2.855 2.488 -1.659 1.00 0.00 N ATOM 161 CA PHE A 9 -2.666 1.311 -0.828 1.00 0.00 C ATOM 162 C PHE A 9 -3.895 0.403 -0.876 1.00 0.00 C ATOM 163 O PHE A 9 -4.998 0.826 -0.527 1.00 0.00 O ATOM 164 CB PHE A 9 -2.463 1.803 0.606 1.00 0.00 C ATOM 165 CG PHE A 9 -2.645 0.718 1.668 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.179 -0.540 1.441 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.272 1.011 2.839 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.349 -1.548 2.427 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.440 0.004 3.825 1.00 0.00 C ATOM 170 CZ PHE A 9 -2.976 -1.255 3.599 1.00 0.00 C ATOM 0 H PHE A 9 -2.472 3.350 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.811 0.737 -1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.461 2.221 0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.166 2.612 0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.680 -0.772 0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.642 2.010 3.018 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.981 -2.547 2.247 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.936 0.237 4.755 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.105 -2.021 4.349 1.00 0.00 H new ATOM 204 N SER A 11 -5.377 -3.840 -0.290 1.00 0.00 N ATOM 205 CA SER A 11 -5.158 -5.098 0.406 1.00 0.00 C ATOM 206 C SER A 11 -4.198 -4.886 1.579 1.00 0.00 C ATOM 207 O SER A 11 -3.803 -3.758 1.867 1.00 0.00 O ATOM 208 CB SER A 11 -4.631 -6.174 -0.574 1.00 0.00 C ATOM 209 OG SER A 11 -3.700 -5.652 -1.527 1.00 0.00 O ATOM 0 HA SER A 11 -6.106 -5.456 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.153 -6.972 -0.006 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.473 -6.620 -1.103 1.00 0.00 H new ATOM 0 HG SER A 11 -3.800 -4.679 -1.583 1.00 0.00 H new ATOM 215 N CYS A 12 -3.850 -5.989 2.225 1.00 0.00 N ATOM 216 CA CYS A 12 -2.945 -5.940 3.359 1.00 0.00 C ATOM 217 C CYS A 12 -1.812 -4.967 3.028 1.00 0.00 C ATOM 218 O CYS A 12 -1.207 -4.309 3.999 1.00 0.00 O ATOM 219 CB CYS A 12 -2.416 -7.330 3.723 1.00 0.00 C ATOM 220 SG CYS A 12 -1.487 -7.411 5.297 1.00 0.00 S ATOM 0 H CYS A 12 -4.180 -6.924 1.983 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.481 -5.586 4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.258 -8.020 3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.770 -7.679 2.918 1.00 0.00 H new