USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Set 1.1: A 4 THR OG1 : rot 117:sc= 1.19 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0889 USER MOD Single : A 5 LYS NZ :NH3+ -110:sc= -1.04 (180deg=-3.33!) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.310 0.418 -0.016 1.00 0.00 N ATOM 46 CA THR A 4 -2.294 1.010 -0.907 1.00 0.00 C ATOM 47 C THR A 4 -3.419 1.666 -0.113 1.00 0.00 C ATOM 48 O THR A 4 -3.832 1.161 0.932 1.00 0.00 O ATOM 49 CB THR A 4 -2.899 -0.029 -1.877 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.561 -1.069 -1.145 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.825 -0.632 -2.767 1.00 0.00 C ATOM 0 HA THR A 4 -1.769 1.764 -1.494 1.00 0.00 H new ATOM 0 HB THR A 4 -3.625 0.484 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.518 -1.059 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.277 -1.360 -3.440 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.351 0.157 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.075 -1.126 -2.149 1.00 0.00 H new ATOM 59 N LYS A 5 -3.923 2.782 -0.622 1.00 0.00 N ATOM 60 CA LYS A 5 -5.015 3.497 0.025 1.00 0.00 C ATOM 61 C LYS A 5 -6.341 2.854 -0.358 1.00 0.00 C ATOM 62 O LYS A 5 -7.276 3.534 -0.784 1.00 0.00 O ATOM 63 CB LYS A 5 -5.019 4.974 -0.379 1.00 0.00 C ATOM 64 CG LYS A 5 -3.702 5.690 -0.123 1.00 0.00 C ATOM 65 CD LYS A 5 -3.797 7.188 -0.399 1.00 0.00 C ATOM 66 CE LYS A 5 -4.085 7.497 -1.867 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.527 7.332 -2.215 1.00 0.00 N ATOM 0 H LYS A 5 -3.591 3.213 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.876 3.439 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.261 5.049 -1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.811 5.487 0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.399 5.531 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.926 5.255 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.584 7.619 0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.863 7.668 -0.107 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.776 8.519 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.485 6.840 -2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.643 6.500 -2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.081 7.201 -1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.863 8.180 -2.715 1.00 0.00 H new ATOM 81 N SER A 6 -6.396 1.542 -0.224 1.00 0.00 N ATOM 82 CA SER A 6 -7.578 0.776 -0.566 1.00 0.00 C ATOM 83 C SER A 6 -7.616 -0.487 0.276 1.00 0.00 C ATOM 84 O SER A 6 -6.604 -1.162 0.405 1.00 0.00 O ATOM 85 CB SER A 6 -7.539 0.416 -2.053 1.00 0.00 C ATOM 86 OG SER A 6 -6.295 -0.184 -2.397 1.00 0.00 O ATOM 0 H SER A 6 -5.621 0.978 0.125 1.00 0.00 H new ATOM 0 HA SER A 6 -8.473 1.366 -0.367 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.355 -0.268 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.693 1.313 -2.653 1.00 0.00 H new ATOM 0 HG SER A 6 -6.292 -0.407 -3.351 1.00 0.00 H new ATOM 92 N ILE A 7 -8.770 -0.798 0.851 1.00 0.00 N ATOM 93 CA ILE A 7 -8.907 -1.986 1.682 1.00 0.00 C ATOM 94 C ILE A 7 -9.323 -3.199 0.850 1.00 0.00 C ATOM 95 O ILE A 7 -10.237 -3.111 0.030 1.00 0.00 O ATOM 96 CB ILE A 7 -9.923 -1.771 2.828 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.262 -1.260 2.279 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.358 -0.801 3.858 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.346 -1.138 3.330 1.00 0.00 C ATOM 0 H ILE A 7 -9.622 -0.246 0.758 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.927 -2.175 2.121 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.102 -2.729 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.106 -0.286 1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.604 -1.935 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.083 -0.658 4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.435 -1.207 4.272 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.151 0.157 3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.262 -0.771 2.867 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.531 -2.115 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.026 -0.440 4.104 1.00 0.00 H new ATOM 111 N PRO A 8 -8.663 -4.356 1.051 1.00 0.00 N ATOM 112 CA PRO A 8 -7.568 -4.504 2.016 1.00 0.00 C ATOM 113 C PRO A 8 -6.282 -3.838 1.527 1.00 0.00 C ATOM 114 O PRO A 8 -5.886 -4.010 0.372 1.00 0.00 O ATOM 115 CB PRO A 8 -7.388 -6.018 2.117 1.00 0.00 C ATOM 116 CG PRO A 8 -7.852 -6.545 0.803 1.00 0.00 C ATOM 117 CD PRO A 8 -8.938 -5.614 0.333 1.00 0.00 C ATOM 0 HA PRO A 8 -7.791 -4.028 2.971 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.347 -6.281 2.303 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.973 -6.432 2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.032 -6.579 0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.229 -7.563 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.903 -5.473 -0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.928 -6.002 0.572 1.00 0.00 H new ATOM 125 N PRO A 9 -5.625 -3.049 2.393 1.00 0.00 N ATOM 126 CA PRO A 9 -4.393 -2.339 2.035 1.00 0.00 C ATOM 127 C PRO A 9 -3.259 -3.292 1.667 1.00 0.00 C ATOM 128 O PRO A 9 -2.804 -4.087 2.493 1.00 0.00 O ATOM 129 CB PRO A 9 -4.043 -1.548 3.302 1.00 0.00 C ATOM 130 CG PRO A 9 -4.790 -2.221 4.403 1.00 0.00 C ATOM 131 CD PRO A 9 -6.037 -2.777 3.778 1.00 0.00 C ATOM 0 HA PRO A 9 -4.532 -1.710 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.969 -1.560 3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.338 -0.503 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.192 -3.014 4.852 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.033 -1.516 5.198 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.372 -3.683 4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.861 -2.065 3.821 1.00 0.00 H new ATOM 139 N ILE A 10 -2.801 -3.198 0.430 1.00 0.00 N ATOM 140 CA ILE A 10 -1.718 -4.038 -0.048 1.00 0.00 C ATOM 141 C ILE A 10 -0.390 -3.482 0.442 1.00 0.00 C ATOM 142 O ILE A 10 -0.096 -2.301 0.250 1.00 0.00 O ATOM 143 CB ILE A 10 -1.706 -4.125 -1.590 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.060 -4.629 -2.103 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.580 -5.038 -2.065 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.178 -4.630 -3.612 1.00 0.00 C ATOM 0 H ILE A 10 -3.165 -2.545 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.871 -5.043 0.345 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.531 -3.128 -1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.224 -5.641 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.851 -4.006 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.587 -5.088 -3.154 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.377 -4.642 -1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.725 -6.038 -1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.162 -4.999 -3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.047 -3.615 -3.988 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.410 -5.276 -4.037 1.00 0.00 H new ATOM 171 N PHE A 12 3.606 -3.295 0.290 1.00 0.00 N ATOM 172 CA PHE A 12 4.741 -3.490 -0.594 1.00 0.00 C ATOM 173 C PHE A 12 5.986 -3.797 0.235 1.00 0.00 C ATOM 174 O PHE A 12 6.020 -3.501 1.429 1.00 0.00 O ATOM 175 CB PHE A 12 4.969 -2.242 -1.459 1.00 0.00 C ATOM 176 CG PHE A 12 3.905 -1.999 -2.496 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.574 -1.844 -2.135 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.242 -1.920 -3.837 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.605 -1.617 -3.091 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.276 -1.693 -4.799 1.00 0.00 C ATOM 181 CZ PHE A 12 1.955 -1.542 -4.425 1.00 0.00 C ATOM 0 HA PHE A 12 4.536 -4.331 -1.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.030 -1.370 -0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.933 -2.334 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.293 -1.902 -1.094 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.273 -2.037 -4.135 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.573 -1.498 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.553 -1.634 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.197 -1.366 -5.174 1.00 0.00 H new ATOM 191 N PRO A 13 7.018 -4.406 -0.376 1.00 0.00 N ATOM 192 CA PRO A 13 8.266 -4.763 0.321 1.00 0.00 C ATOM 193 C PRO A 13 8.943 -3.571 1.001 1.00 0.00 C ATOM 194 O PRO A 13 9.641 -3.732 2.000 1.00 0.00 O ATOM 195 CB PRO A 13 9.158 -5.311 -0.798 1.00 0.00 C ATOM 196 CG PRO A 13 8.211 -5.762 -1.854 1.00 0.00 C ATOM 197 CD PRO A 13 7.050 -4.812 -1.793 1.00 0.00 C ATOM 0 HA PRO A 13 8.077 -5.470 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.835 -4.544 -1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.776 -6.136 -0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.682 -5.742 -2.837 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.887 -6.788 -1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.195 -3.957 -2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.120 -5.294 -2.095 1.00 0.00 H new ATOM 205 N ASP A 14 8.737 -2.377 0.452 1.00 0.00 N ATOM 206 CA ASP A 14 9.331 -1.160 1.003 1.00 0.00 C ATOM 207 C ASP A 14 8.516 -0.637 2.187 1.00 0.00 C ATOM 208 O ASP A 14 8.919 0.311 2.860 1.00 0.00 O ATOM 209 CB ASP A 14 9.439 -0.079 -0.082 1.00 0.00 C ATOM 210 CG ASP A 14 8.098 0.526 -0.452 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.125 -0.236 -0.616 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.021 1.763 -0.615 1.00 0.00 O ATOM 0 H ASP A 14 8.162 -2.225 -0.376 1.00 0.00 H new ATOM 0 HA ASP A 14 10.331 -1.406 1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.104 0.711 0.265 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.895 -0.511 -0.973 1.00 0.00 H new