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 114:sc= 1.45 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.404 USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= -0.0998 (180deg=-0.57) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.264 0.519 -0.055 1.00 0.00 N ATOM 46 CA THR A 4 -2.333 1.133 -0.824 1.00 0.00 C ATOM 47 C THR A 4 -3.411 1.693 0.103 1.00 0.00 C ATOM 48 O THR A 4 -3.767 1.069 1.103 1.00 0.00 O ATOM 49 CB THR A 4 -2.970 0.141 -1.819 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.562 -0.961 -1.120 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.933 -0.378 -2.804 1.00 0.00 C ATOM 0 HA THR A 4 -1.887 1.947 -1.396 1.00 0.00 H new ATOM 0 HB THR A 4 -3.745 0.672 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.534 -0.940 -1.240 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.405 -1.076 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.512 0.458 -3.363 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.138 -0.888 -2.260 1.00 0.00 H new ATOM 59 N LYS A 5 -3.929 2.864 -0.241 1.00 0.00 N ATOM 60 CA LYS A 5 -4.971 3.510 0.547 1.00 0.00 C ATOM 61 C LYS A 5 -6.338 2.929 0.186 1.00 0.00 C ATOM 62 O LYS A 5 -7.292 3.654 -0.110 1.00 0.00 O ATOM 63 CB LYS A 5 -4.949 5.031 0.334 1.00 0.00 C ATOM 64 CG LYS A 5 -5.189 5.461 -1.106 1.00 0.00 C ATOM 65 CD LYS A 5 -5.307 6.970 -1.222 1.00 0.00 C ATOM 66 CE LYS A 5 -5.869 7.381 -2.573 1.00 0.00 C ATOM 67 NZ LYS A 5 -7.250 6.858 -2.780 1.00 0.00 N ATOM 0 H LYS A 5 -3.642 3.390 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.781 3.318 1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.708 5.487 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.985 5.419 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.370 5.109 -1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.100 4.994 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.951 7.348 -0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.327 7.425 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.877 8.468 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.218 7.012 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.741 7.444 -3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.202 5.876 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.771 6.889 -1.881 1.00 0.00 H new ATOM 81 N SER A 6 -6.412 1.613 0.202 1.00 0.00 N ATOM 82 CA SER A 6 -7.634 0.904 -0.126 1.00 0.00 C ATOM 83 C SER A 6 -7.817 -0.281 0.812 1.00 0.00 C ATOM 84 O SER A 6 -7.032 -0.465 1.741 1.00 0.00 O ATOM 85 CB SER A 6 -7.573 0.427 -1.580 1.00 0.00 C ATOM 86 OG SER A 6 -6.372 -0.290 -1.831 1.00 0.00 O ATOM 0 H SER A 6 -5.629 1.005 0.442 1.00 0.00 H new ATOM 0 HA SER A 6 -8.485 1.575 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.432 -0.209 -1.794 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.636 1.284 -2.251 1.00 0.00 H new ATOM 0 HG SER A 6 -6.357 -0.586 -2.765 1.00 0.00 H new ATOM 92 N ILE A 7 -8.836 -1.090 0.562 1.00 0.00 N ATOM 93 CA ILE A 7 -9.097 -2.262 1.381 1.00 0.00 C ATOM 94 C ILE A 7 -9.462 -3.454 0.502 1.00 0.00 C ATOM 95 O ILE A 7 -10.362 -3.371 -0.332 1.00 0.00 O ATOM 96 CB ILE A 7 -10.221 -2.022 2.419 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.468 -1.444 1.742 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.735 -1.104 3.533 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.646 -1.269 2.677 1.00 0.00 C ATOM 0 H ILE A 7 -9.496 -0.955 -0.204 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.179 -2.472 1.930 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.490 -2.981 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.217 -0.478 1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.761 -2.099 0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.539 -0.947 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.883 -1.561 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.435 -0.145 3.110 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.490 -0.856 2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.925 -2.236 3.096 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.372 -0.589 3.484 1.00 0.00 H new ATOM 111 N PRO A 8 -8.763 -4.582 0.679 1.00 0.00 N ATOM 112 CA PRO A 8 -7.686 -4.701 1.664 1.00 0.00 C ATOM 113 C PRO A 8 -6.428 -3.944 1.237 1.00 0.00 C ATOM 114 O PRO A 8 -6.049 -3.967 0.063 1.00 0.00 O ATOM 115 CB PRO A 8 -7.422 -6.207 1.722 1.00 0.00 C ATOM 116 CG PRO A 8 -7.838 -6.716 0.384 1.00 0.00 C ATOM 117 CD PRO A 8 -8.969 -5.835 -0.071 1.00 0.00 C ATOM 0 HA PRO A 8 -7.960 -4.271 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.370 -6.417 1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.994 -6.679 2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.008 -6.678 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.157 -7.757 0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.937 -5.667 -1.147 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.938 -6.281 0.153 1.00 0.00 H new ATOM 125 N PRO A 9 -5.774 -3.251 2.180 1.00 0.00 N ATOM 126 CA PRO A 9 -4.563 -2.480 1.889 1.00 0.00 C ATOM 127 C PRO A 9 -3.392 -3.379 1.502 1.00 0.00 C ATOM 128 O PRO A 9 -2.967 -4.238 2.278 1.00 0.00 O ATOM 129 CB PRO A 9 -4.270 -1.753 3.206 1.00 0.00 C ATOM 130 CG PRO A 9 -4.956 -2.560 4.255 1.00 0.00 C ATOM 131 CD PRO A 9 -6.168 -3.154 3.596 1.00 0.00 C ATOM 0 HA PRO A 9 -4.701 -1.806 1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.198 -1.693 3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.648 -0.731 3.185 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.299 -3.340 4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.239 -1.937 5.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.414 -4.131 4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.046 -2.522 3.726 1.00 0.00 H new ATOM 139 N ILE A 10 -2.872 -3.174 0.303 1.00 0.00 N ATOM 140 CA ILE A 10 -1.751 -3.958 -0.182 1.00 0.00 C ATOM 141 C ILE A 10 -0.458 -3.425 0.413 1.00 0.00 C ATOM 142 O ILE A 10 -0.131 -2.246 0.256 1.00 0.00 O ATOM 143 CB ILE A 10 -1.662 -3.927 -1.725 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.977 -4.417 -2.347 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.490 -4.769 -2.215 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.352 -5.833 -1.954 1.00 0.00 C ATOM 0 H ILE A 10 -3.210 -2.469 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.905 -4.992 0.127 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.494 -2.897 -2.039 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.781 -3.743 -2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.897 -4.361 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.446 -4.733 -3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.439 -4.376 -1.801 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.623 -5.801 -1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.292 -6.107 -2.433 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.568 -6.519 -2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.466 -5.892 -0.872 1.00 0.00 H new ATOM 171 N PHE A 12 3.528 -3.334 0.526 1.00 0.00 N ATOM 172 CA PHE A 12 4.709 -3.576 -0.281 1.00 0.00 C ATOM 173 C PHE A 12 5.904 -3.826 0.631 1.00 0.00 C ATOM 174 O PHE A 12 5.977 -3.262 1.723 1.00 0.00 O ATOM 175 CB PHE A 12 4.990 -2.387 -1.208 1.00 0.00 C ATOM 176 CG PHE A 12 3.952 -2.172 -2.277 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.640 -1.864 -1.949 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.294 -2.271 -3.617 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.693 -1.662 -2.934 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.350 -2.068 -4.605 1.00 0.00 C ATOM 181 CZ PHE A 12 2.047 -1.763 -4.263 1.00 0.00 C ATOM 0 HA PHE A 12 4.536 -4.455 -0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.066 -1.482 -0.605 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.959 -2.535 -1.684 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.355 -1.781 -0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.311 -2.510 -3.892 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.675 -1.425 -2.663 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.631 -2.148 -5.645 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.308 -1.604 -5.034 1.00 0.00 H new ATOM 191 N PRO A 13 6.852 -4.677 0.204 1.00 0.00 N ATOM 192 CA PRO A 13 8.048 -5.005 0.994 1.00 0.00 C ATOM 193 C PRO A 13 8.868 -3.768 1.361 1.00 0.00 C ATOM 194 O PRO A 13 9.558 -3.748 2.380 1.00 0.00 O ATOM 195 CB PRO A 13 8.855 -5.919 0.064 1.00 0.00 C ATOM 196 CG PRO A 13 7.855 -6.474 -0.890 1.00 0.00 C ATOM 197 CD PRO A 13 6.827 -5.396 -1.082 1.00 0.00 C ATOM 0 HA PRO A 13 7.785 -5.465 1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.633 -5.363 -0.459 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.351 -6.713 0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.324 -6.739 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.400 -7.382 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.081 -4.741 -1.915 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.842 -5.812 -1.292 1.00 0.00 H new ATOM 205 N ASP A 14 8.787 -2.745 0.520 1.00 0.00 N ATOM 206 CA ASP A 14 9.518 -1.500 0.738 1.00 0.00 C ATOM 207 C ASP A 14 8.867 -0.649 1.832 1.00 0.00 C ATOM 208 O ASP A 14 9.487 0.280 2.352 1.00 0.00 O ATOM 209 CB ASP A 14 9.606 -0.701 -0.569 1.00 0.00 C ATOM 210 CG ASP A 14 8.252 -0.217 -1.054 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.715 0.747 -0.468 1.00 0.00 O ATOM 212 OD2 ASP A 14 7.718 -0.812 -2.006 1.00 0.00 O ATOM 0 H ASP A 14 8.218 -2.752 -0.326 1.00 0.00 H new ATOM 0 HA ASP A 14 10.523 -1.759 1.070 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.262 0.157 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.062 -1.323 -1.340 1.00 0.00 H new