USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -38:sc= 0.207 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.582 -5.412 4.053 1.00 0.00 N ATOM 2 CA CYS A 1 4.135 -5.291 4.108 1.00 0.00 C ATOM 3 C CYS A 1 3.651 -4.711 2.778 1.00 0.00 C ATOM 4 O CYS A 1 3.107 -3.608 2.739 1.00 0.00 O ATOM 5 CB CYS A 1 3.684 -4.443 5.299 1.00 0.00 C ATOM 6 SG CYS A 1 2.002 -4.819 5.916 1.00 0.00 S ATOM 0 H1 CYS A 1 5.932 -5.805 4.950 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.848 -6.044 3.271 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.003 -4.474 3.899 1.00 0.00 H new ATOM 0 HA CYS A 1 3.690 -6.275 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.394 -4.580 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.725 -3.392 5.015 1.00 0.00 H new ATOM 12 N LYS A 2 3.867 -5.478 1.720 1.00 0.00 N ATOM 13 CA LYS A 2 3.460 -5.054 0.391 1.00 0.00 C ATOM 14 C LYS A 2 4.368 -3.916 -0.077 1.00 0.00 C ATOM 15 O LYS A 2 5.137 -3.368 0.710 1.00 0.00 O ATOM 16 CB LYS A 2 1.971 -4.701 0.375 1.00 0.00 C ATOM 17 CG LYS A 2 1.177 -5.703 -0.464 1.00 0.00 C ATOM 18 CD LYS A 2 1.575 -5.621 -1.938 1.00 0.00 C ATOM 19 CE LYS A 2 1.143 -4.287 -2.549 1.00 0.00 C ATOM 20 NZ LYS A 2 1.262 -4.330 -4.024 1.00 0.00 N ATOM 0 H LYS A 2 4.319 -6.392 1.756 1.00 0.00 H new ATOM 0 HA LYS A 2 3.578 -5.869 -0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.586 -4.690 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.836 -3.697 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.351 -6.713 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.110 -5.505 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.655 -5.736 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.117 -6.443 -2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.113 -4.068 -2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.760 -3.481 -2.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.965 -3.417 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.250 -4.518 -4.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.654 -5.086 -4.399 1.00 0.00 H new ATOM 33 N PHE A 3 4.248 -3.594 -1.357 1.00 0.00 N ATOM 34 CA PHE A 3 5.048 -2.532 -1.940 1.00 0.00 C ATOM 35 C PHE A 3 5.214 -1.370 -0.958 1.00 0.00 C ATOM 36 O PHE A 3 6.300 -1.159 -0.419 1.00 0.00 O ATOM 37 CB PHE A 3 4.300 -2.035 -3.179 1.00 0.00 C ATOM 38 CG PHE A 3 5.077 -2.205 -4.486 1.00 0.00 C ATOM 39 CD1 PHE A 3 6.080 -1.340 -4.798 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.766 -3.221 -5.334 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.800 -1.497 -6.011 1.00 0.00 C ATOM 42 CE2 PHE A 3 5.486 -3.379 -6.547 1.00 0.00 C ATOM 43 CZ PHE A 3 6.490 -2.513 -6.860 1.00 0.00 C ATOM 0 H PHE A 3 3.608 -4.051 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 3 6.040 -2.908 -2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.354 -2.571 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.059 -0.980 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.328 -0.534 -4.123 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.971 -3.908 -5.085 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.595 -0.809 -6.260 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.238 -4.185 -7.221 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.039 -2.633 -7.782 1.00 0.00 H new ATOM 53 N ALA A 4 4.123 -0.646 -0.757 1.00 0.00 N ATOM 54 CA ALA A 4 4.134 0.489 0.149 1.00 0.00 C ATOM 55 C ALA A 4 2.914 1.369 -0.127 1.00 0.00 C ATOM 56 O ALA A 4 2.733 1.852 -1.243 1.00 0.00 O ATOM 57 CB ALA A 4 5.452 1.253 -0.004 1.00 0.00 C ATOM 0 H ALA A 4 3.225 -0.824 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 4 4.070 0.154 1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.460 2.105 0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.285 0.592 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.550 1.607 -1.030 1.00 0.00 H new ATOM 156 N THR A 9 -2.736 -0.730 -2.087 1.00 0.00 N ATOM 157 CA THR A 9 -1.926 -1.805 -1.536 1.00 0.00 C ATOM 158 C THR A 9 -2.815 -2.962 -1.080 1.00 0.00 C ATOM 159 O THR A 9 -4.038 -2.893 -1.195 1.00 0.00 O ATOM 160 CB THR A 9 -1.066 -1.220 -0.413 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.013 -0.789 0.560 1.00 0.00 O ATOM 162 CG2 THR A 9 -0.350 0.066 -0.834 1.00 0.00 C ATOM 0 HA THR A 9 -1.260 -2.226 -2.290 1.00 0.00 H new ATOM 0 HB THR A 9 -0.329 -1.958 -0.097 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.796 -0.411 0.109 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.246 0.440 -0.002 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.302 -0.142 -1.683 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.087 0.817 -1.118 1.00 0.00 H new ATOM 170 N SER A 10 -2.167 -4.000 -0.572 1.00 0.00 N ATOM 171 CA SER A 10 -2.883 -5.170 -0.098 1.00 0.00 C ATOM 172 C SER A 10 -2.961 -5.155 1.430 1.00 0.00 C ATOM 173 O SER A 10 -4.051 -5.151 2.000 1.00 0.00 O ATOM 174 CB SER A 10 -2.211 -6.465 -0.621 1.00 0.00 C ATOM 175 OG SER A 10 -3.121 -7.565 -0.723 1.00 0.00 O ATOM 0 H SER A 10 -1.153 -4.054 -0.479 1.00 0.00 H new ATOM 0 HA SER A 10 -3.901 -5.147 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.773 -6.271 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.393 -6.738 0.045 1.00 0.00 H new ATOM 0 HG SER A 10 -2.645 -8.353 -1.059 1.00 0.00 H new ATOM 181 N CYS A 11 -1.790 -5.145 2.050 1.00 0.00 N ATOM 182 CA CYS A 11 -1.712 -5.128 3.500 1.00 0.00 C ATOM 183 C CYS A 11 -2.095 -3.729 3.986 1.00 0.00 C ATOM 184 O CYS A 11 -1.588 -2.667 3.390 1.00 0.00 O ATOM 185 CB CYS A 11 -0.325 -5.544 3.997 1.00 0.00 C ATOM 186 SG CYS A 11 0.838 -4.160 4.280 1.00 0.00 S ATOM 0 H CYS A 11 -0.888 -5.148 1.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.408 -5.858 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.440 -6.099 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.116 -6.227 3.271 1.00 0.00 H new