USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 95 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 4 SER OG : rot -54:sc= 0.279 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0293) USER MOD Single : A 9 LYS NZ :NH3+ -119:sc= -1 (180deg=-2.46!) USER MOD Single : A 11 HIS : no HD1:sc=-0.00375 X(o=-0.0037,f=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.880 -2.895 -6.373 1.00 35.32 N ATOM 36 CA ALA A 3 2.693 -2.983 -7.579 1.00 62.01 C ATOM 37 C ALA A 3 2.368 -1.850 -8.545 1.00 50.21 C ATOM 38 O ALA A 3 1.210 -1.456 -8.689 1.00 22.33 O ATOM 39 CB ALA A 3 2.489 -4.330 -8.255 1.00 12.31 C ATOM 0 HA ALA A 3 3.740 -2.888 -7.289 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.102 -4.382 -9.155 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.779 -5.128 -7.571 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.439 -4.447 -8.524 1.00 12.31 H new ATOM 45 N SER A 4 3.396 -1.327 -9.205 1.00 12.13 N ATOM 46 CA SER A 4 3.220 -0.235 -10.155 1.00 14.13 C ATOM 47 C SER A 4 2.457 0.922 -9.517 1.00 5.10 C ATOM 48 O SER A 4 1.698 1.623 -10.185 1.00 65.25 O ATOM 49 CB SER A 4 2.477 -0.727 -11.399 1.00 53.50 C ATOM 50 OG SER A 4 2.567 0.215 -12.453 1.00 24.24 O ATOM 0 H SER A 4 4.360 -1.642 -9.099 1.00 12.13 H new ATOM 0 HA SER A 4 4.208 0.121 -10.448 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.895 -1.680 -11.723 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.430 -0.905 -11.154 1.00 53.50 H new ATOM 0 HG SER A 4 2.260 1.090 -12.137 1.00 24.24 H new ATOM 56 N GLY A 5 2.664 1.114 -8.217 1.00 74.25 N ATOM 57 CA GLY A 5 1.988 2.186 -7.510 1.00 54.24 C ATOM 58 C GLY A 5 0.478 2.068 -7.583 1.00 20.44 C ATOM 59 O GLY A 5 -0.238 3.056 -7.414 1.00 51.23 O ATOM 0 H GLY A 5 3.287 0.547 -7.642 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.300 2.181 -6.465 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.295 3.144 -7.930 1.00 54.24 H new ATOM 63 N CYS A 6 -0.007 0.858 -7.838 1.00 51.44 N ATOM 64 CA CYS A 6 -1.441 0.614 -7.935 1.00 22.12 C ATOM 65 C CYS A 6 -2.147 0.992 -6.636 1.00 32.42 C ATOM 66 O CYS A 6 -1.507 1.386 -5.661 1.00 41.43 O ATOM 67 CB CYS A 6 -1.708 -0.856 -8.264 1.00 62.14 C ATOM 68 SG CYS A 6 -1.727 -1.228 -10.047 1.00 73.32 S ATOM 0 H CYS A 6 0.572 0.031 -7.981 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.837 1.237 -8.737 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.945 -1.469 -7.784 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.667 -1.145 -7.833 1.00 62.14 H new ATOM 73 N ARG A 7 -3.471 0.871 -6.631 1.00 23.04 N ATOM 74 CA ARG A 7 -4.263 1.201 -5.453 1.00 41.31 C ATOM 75 C ARG A 7 -4.558 -0.049 -4.628 1.00 21.14 C ATOM 76 O ARG A 7 -4.607 -1.159 -5.158 1.00 45.42 O ATOM 77 CB ARG A 7 -5.574 1.872 -5.866 1.00 43.14 C ATOM 78 CG ARG A 7 -5.435 3.359 -6.150 1.00 71.51 C ATOM 79 CD ARG A 7 -6.791 4.043 -6.215 1.00 54.43 C ATOM 80 NE ARG A 7 -7.699 3.374 -7.143 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.628 3.504 -8.463 1.00 3.22 C ATOM 82 NH1 ARG A 7 -6.697 4.276 -9.008 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -8.490 2.863 -9.242 1.00 14.11 N ATOM 0 H ARG A 7 -4.017 0.547 -7.429 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.685 1.893 -4.840 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.962 1.376 -6.756 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.310 1.729 -5.075 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.829 3.824 -5.372 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.908 3.503 -7.093 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.237 4.059 -5.220 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -6.659 5.081 -6.522 1.00 54.43 H new ATOM 0 HE ARG A 7 -8.428 2.774 -6.756 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -6.033 4.772 -8.413 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -6.645 4.374 -10.022 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -9.208 2.269 -8.827 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.434 2.964 -10.255 1.00 14.11 H new ATOM 97 N LYS A 8 -4.751 0.139 -3.328 1.00 1.13 N ATOM 98 CA LYS A 8 -5.041 -0.971 -2.427 1.00 71.30 C ATOM 99 C LYS A 8 -6.538 -1.265 -2.390 1.00 21.10 C ATOM 100 O LYS A 8 -7.357 -0.409 -2.724 1.00 70.40 O ATOM 101 CB LYS A 8 -4.537 -0.656 -1.018 1.00 72.54 C ATOM 102 CG LYS A 8 -3.128 -1.157 -0.749 1.00 44.53 C ATOM 103 CD LYS A 8 -2.685 -0.840 0.669 1.00 70.32 C ATOM 104 CE LYS A 8 -2.418 0.647 0.851 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.139 1.062 0.212 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.712 1.051 -2.873 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.524 -1.855 -2.801 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.566 0.423 -0.864 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.216 -1.100 -0.291 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.086 -2.234 -0.912 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.437 -0.701 -1.458 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.454 -1.161 1.372 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -1.782 -1.404 0.904 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -3.241 1.219 0.422 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.386 0.883 1.915 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.933 2.051 0.457 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.367 0.453 0.552 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.222 0.972 -0.821 1.00 31.55 H new ATOM 119 N LYS A 9 -6.887 -2.479 -1.981 1.00 71.40 N ATOM 120 CA LYS A 9 -8.284 -2.887 -1.897 1.00 54.21 C ATOM 121 C LYS A 9 -8.574 -3.568 -0.564 1.00 13.31 C ATOM 122 O LYS A 9 -7.661 -4.049 0.109 1.00 11.22 O ATOM 123 CB LYS A 9 -8.633 -3.830 -3.051 1.00 75.11 C ATOM 124 CG LYS A 9 -8.110 -3.363 -4.398 1.00 0.41 C ATOM 125 CD LYS A 9 -8.547 -4.293 -5.518 1.00 54.23 C ATOM 126 CE LYS A 9 -7.951 -5.683 -5.354 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.815 -6.560 -4.516 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.221 -3.199 -1.702 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.902 -1.992 -1.969 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.228 -4.819 -2.836 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.716 -3.935 -3.108 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.471 -2.354 -4.600 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.022 -3.313 -4.369 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.635 -4.362 -5.531 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.242 -3.876 -6.478 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.814 -6.138 -6.335 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.964 -5.604 -4.899 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.289 -6.859 -3.670 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.666 -6.036 -4.228 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.094 -7.399 -5.064 1.00 3.32 H new ATOM 141 N ARG A 10 -9.848 -3.606 -0.188 1.00 42.35 N ATOM 142 CA ARG A 10 -10.256 -4.230 1.065 1.00 52.01 C ATOM 143 C ARG A 10 -9.791 -5.681 1.128 1.00 11.11 C ATOM 144 O ARG A 10 -9.422 -6.180 2.191 1.00 74.55 O ATOM 145 CB ARG A 10 -11.777 -4.163 1.220 1.00 51.12 C ATOM 146 CG ARG A 10 -12.355 -2.782 0.961 1.00 13.14 C ATOM 147 CD ARG A 10 -13.731 -2.628 1.591 1.00 34.00 C ATOM 148 NE ARG A 10 -14.296 -1.301 1.353 1.00 21.21 N ATOM 149 CZ ARG A 10 -13.895 -0.207 1.988 1.00 24.23 C ATOM 150 NH1 ARG A 10 -12.930 -0.278 2.894 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.458 0.964 1.716 1.00 23.03 N ATOM 0 H ARG A 10 -10.615 -3.212 -0.733 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.789 -3.682 1.883 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.235 -4.874 0.533 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.045 -4.476 2.229 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.683 -2.024 1.362 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.424 -2.611 -0.113 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.402 -3.386 1.186 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.660 -2.805 2.664 1.00 34.00 H new ATOM 0 HE ARG A 10 -15.040 -1.211 0.661 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -12.493 -1.175 3.105 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -12.624 0.565 3.380 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.200 1.023 1.018 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -14.149 1.804 2.205 1.00 23.03 H new ATOM 165 N HIS A 11 -9.811 -6.354 -0.019 1.00 63.14 N ATOM 166 CA HIS A 11 -9.391 -7.748 -0.095 1.00 63.21 C ATOM 167 C HIS A 11 -7.898 -7.882 0.192 1.00 34.14 C ATOM 168 O HIS A 11 -7.413 -8.966 0.516 1.00 62.34 O ATOM 169 CB HIS A 11 -9.712 -8.325 -1.474 1.00 2.34 C ATOM 170 CG HIS A 11 -11.171 -8.579 -1.693 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.684 -9.828 -1.974 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.230 -7.736 -1.668 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.995 -9.742 -2.115 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.351 -8.483 -1.933 1.00 71.45 N ATOM 0 H HIS A 11 -10.114 -5.956 -0.908 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.940 -8.309 0.661 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.353 -7.637 -2.239 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.166 -9.259 -1.604 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.199 -6.674 -1.475 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.662 -10.561 -2.341 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.304 -8.124 -1.982 1.00 71.45 H new ATOM 182 N GLY A 12 -7.175 -6.774 0.069 1.00 2.32 N ATOM 183 CA GLY A 12 -5.745 -6.790 0.317 1.00 52.31 C ATOM 184 C GLY A 12 -4.934 -6.728 -0.961 1.00 72.04 C ATOM 185 O GLY A 12 -3.747 -6.404 -0.938 1.00 53.04 O ATOM 0 H GLY A 12 -7.554 -5.865 -0.198 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.480 -5.945 0.953 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.485 -7.695 0.865 1.00 52.31 H new ATOM 189 N GLY A 13 -5.576 -7.043 -2.083 1.00 52.32 N ATOM 190 CA GLY A 13 -4.890 -7.017 -3.362 1.00 72.10 C ATOM 191 C GLY A 13 -4.682 -5.609 -3.882 1.00 54.41 C ATOM 192 O GLY A 13 -4.873 -4.635 -3.151 1.00 73.41 O ATOM 0 H GLY A 13 -6.558 -7.315 -2.129 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.923 -7.510 -3.262 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.465 -7.588 -4.091 1.00 72.10 H new ATOM 196 N CYS A 14 -4.290 -5.498 -5.146 1.00 62.11 N ATOM 197 CA CYS A 14 -4.054 -4.198 -5.763 1.00 14.51 C ATOM 198 C CYS A 14 -4.925 -4.018 -7.003 1.00 15.33 C ATOM 199 O CYS A 14 -5.228 -4.981 -7.707 1.00 61.41 O ATOM 200 CB CYS A 14 -2.578 -4.048 -6.137 1.00 44.31 C ATOM 201 SG CYS A 14 -1.423 -4.463 -4.791 1.00 42.51 S ATOM 0 H CYS A 14 -4.129 -6.293 -5.764 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.319 -3.427 -5.039 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.365 -4.687 -6.994 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.397 -3.021 -6.453 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.200 -4.307 -5.205 1.00 42.51 H new ATOM 206 N SER A 15 -5.326 -2.777 -7.262 1.00 43.14 N ATOM 207 CA SER A 15 -6.165 -2.470 -8.415 1.00 44.33 C ATOM 208 C SER A 15 -5.350 -1.805 -9.519 1.00 53.15 C ATOM 209 O SER A 15 -4.786 -0.727 -9.326 1.00 4.22 O ATOM 210 CB SER A 15 -7.324 -1.561 -8.000 1.00 62.42 C ATOM 211 OG SER A 15 -8.105 -1.188 -9.123 1.00 33.25 O ATOM 0 H SER A 15 -5.084 -1.968 -6.689 1.00 43.14 H new ATOM 0 HA SER A 15 -6.568 -3.407 -8.801 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.951 -2.075 -7.271 1.00 62.42 H new ATOM 0 HB3 SER A 15 -6.934 -0.668 -7.511 1.00 62.42 H new ATOM 0 HG SER A 15 -8.840 -0.609 -8.832 1.00 33.25 H new ATOM 217 N CYS A 16 -5.293 -2.453 -10.677 1.00 24.54 N ATOM 218 CA CYS A 16 -4.547 -1.927 -11.813 1.00 0.51 C ATOM 219 C CYS A 16 -5.430 -1.854 -13.056 1.00 2.04 C ATOM 220 O CYS A 16 -6.345 -2.657 -13.227 1.00 12.32 O ATOM 221 CB CYS A 16 -3.322 -2.798 -12.095 1.00 43.33 C ATOM 222 SG CYS A 16 -2.323 -3.175 -10.619 1.00 45.03 S ATOM 0 H CYS A 16 -5.755 -3.345 -10.853 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.217 -0.919 -11.563 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.651 -3.734 -12.547 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.692 -2.294 -12.828 1.00 43.33 H new