USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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 3 THR OG1 : rot -65:sc= -0.414 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.356) USER MOD Single : A 13 SER OG : rot 87:sc= 0.895 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -8.912 -0.312 3.873 1.00 0.00 N ATOM 31 CA THR A 3 -7.428 -0.202 3.985 1.00 0.00 C ATOM 32 C THR A 3 -6.775 -0.439 2.623 1.00 0.00 C ATOM 33 O THR A 3 -5.791 -1.145 2.509 1.00 0.00 O ATOM 34 CB THR A 3 -7.019 -1.294 4.978 1.00 0.00 C ATOM 35 OG1 THR A 3 -5.604 -1.298 5.117 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.487 -2.659 4.468 1.00 0.00 C ATOM 0 HA THR A 3 -7.113 0.787 4.318 1.00 0.00 H new ATOM 0 HB THR A 3 -7.481 -1.095 5.945 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.192 -1.549 4.264 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.194 -3.433 5.178 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.572 -2.656 4.363 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.029 -2.862 3.500 1.00 0.00 H new ATOM 44 N LEU A 4 -7.314 0.147 1.590 1.00 0.00 N ATOM 45 CA LEU A 4 -6.727 -0.040 0.235 1.00 0.00 C ATOM 46 C LEU A 4 -5.410 0.726 0.127 1.00 0.00 C ATOM 47 O LEU A 4 -4.385 0.161 -0.199 1.00 0.00 O ATOM 48 CB LEU A 4 -7.765 0.521 -0.739 1.00 0.00 C ATOM 49 CG LEU A 4 -8.490 -0.633 -1.438 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.969 -0.279 -1.612 1.00 0.00 C ATOM 51 CD2 LEU A 4 -7.859 -0.872 -2.813 1.00 0.00 C ATOM 0 H LEU A 4 -8.137 0.748 1.627 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.505 -1.086 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.482 1.143 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.279 1.159 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.402 -1.536 -0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.484 -1.101 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.419 -0.107 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.058 0.624 -2.216 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.374 -1.693 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.948 0.032 -3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.806 -1.125 -2.691 1.00 0.00 H new ATOM 63 N GLU A 5 -5.418 2.003 0.405 1.00 0.00 N ATOM 64 CA GLU A 5 -4.150 2.782 0.322 1.00 0.00 C ATOM 65 C GLU A 5 -3.105 2.140 1.227 1.00 0.00 C ATOM 66 O GLU A 5 -1.936 2.077 0.899 1.00 0.00 O ATOM 67 CB GLU A 5 -4.499 4.193 0.801 1.00 0.00 C ATOM 68 CG GLU A 5 -3.672 5.220 0.021 1.00 0.00 C ATOM 69 CD GLU A 5 -4.549 5.883 -1.042 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.662 6.262 -0.712 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.095 6.004 -2.168 1.00 0.00 O ATOM 0 H GLU A 5 -6.242 2.536 0.684 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.738 2.805 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.563 4.384 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.299 4.285 1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.274 5.974 0.701 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.818 4.733 -0.450 1.00 0.00 H new ATOM 78 N LYS A 6 -3.526 1.629 2.351 1.00 0.00 N ATOM 79 CA LYS A 6 -2.565 0.953 3.258 1.00 0.00 C ATOM 80 C LYS A 6 -1.986 -0.274 2.547 1.00 0.00 C ATOM 81 O LYS A 6 -0.992 -0.836 2.965 1.00 0.00 O ATOM 82 CB LYS A 6 -3.390 0.532 4.475 1.00 0.00 C ATOM 83 CG LYS A 6 -3.364 1.647 5.523 1.00 0.00 C ATOM 84 CD LYS A 6 -4.554 1.484 6.471 1.00 0.00 C ATOM 85 CE LYS A 6 -4.328 2.331 7.725 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.843 1.500 8.848 1.00 0.00 N ATOM 0 H LYS A 6 -4.492 1.652 2.677 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.731 1.593 3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.417 0.324 4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.988 -0.389 4.899 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.430 1.611 6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.405 2.621 5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.474 1.791 5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.674 0.436 6.744 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.272 2.565 7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.859 3.281 7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.723 2.014 9.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.852 1.299 8.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.314 0.605 8.889 1.00 0.00 H new ATOM 100 N LEU A 7 -2.604 -0.690 1.466 1.00 0.00 N ATOM 101 CA LEU A 7 -2.099 -1.869 0.721 1.00 0.00 C ATOM 102 C LEU A 7 -1.203 -1.408 -0.437 1.00 0.00 C ATOM 103 O LEU A 7 -0.314 -2.114 -0.870 1.00 0.00 O ATOM 104 CB LEU A 7 -3.368 -2.594 0.231 1.00 0.00 C ATOM 105 CG LEU A 7 -3.643 -2.298 -1.250 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.835 -3.260 -2.123 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.137 -2.482 -1.536 1.00 0.00 C ATOM 0 H LEU A 7 -3.439 -0.256 1.073 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.483 -2.533 1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.254 -3.668 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.223 -2.282 0.831 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.351 -1.272 -1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.031 -3.049 -3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.772 -3.131 -1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.126 -4.286 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.335 -2.272 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.427 -3.508 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.714 -1.797 -0.915 1.00 0.00 H new ATOM 119 N MET A 8 -1.438 -0.221 -0.937 1.00 0.00 N ATOM 120 CA MET A 8 -0.616 0.301 -2.060 1.00 0.00 C ATOM 121 C MET A 8 0.638 0.988 -1.518 1.00 0.00 C ATOM 122 O MET A 8 1.750 0.620 -1.845 1.00 0.00 O ATOM 123 CB MET A 8 -1.516 1.312 -2.772 1.00 0.00 C ATOM 124 CG MET A 8 -0.986 1.565 -4.185 1.00 0.00 C ATOM 125 SD MET A 8 -1.716 0.365 -5.327 1.00 0.00 S ATOM 126 CE MET A 8 -0.960 1.005 -6.841 1.00 0.00 C ATOM 0 H MET A 8 -2.170 0.410 -0.610 1.00 0.00 H new ATOM 0 HA MET A 8 -0.281 -0.490 -2.731 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.538 0.935 -2.818 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.546 2.246 -2.211 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.231 2.579 -4.501 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.101 1.481 -4.198 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.280 0.401 -7.691 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.270 2.039 -6.993 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.125 0.961 -6.752 1.00 0.00 H new ATOM 136 N LYS A 9 0.467 1.982 -0.686 1.00 0.00 N ATOM 137 CA LYS A 9 1.650 2.694 -0.116 1.00 0.00 C ATOM 138 C LYS A 9 2.608 1.691 0.536 1.00 0.00 C ATOM 139 O LYS A 9 3.788 1.943 0.668 1.00 0.00 O ATOM 140 CB LYS A 9 1.078 3.649 0.936 1.00 0.00 C ATOM 141 CG LYS A 9 1.236 5.094 0.458 1.00 0.00 C ATOM 142 CD LYS A 9 -0.059 5.555 -0.216 1.00 0.00 C ATOM 143 CE LYS A 9 0.277 6.415 -1.436 1.00 0.00 C ATOM 144 NZ LYS A 9 0.971 7.612 -0.884 1.00 0.00 N ATOM 0 H LYS A 9 -0.440 2.332 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 9 2.216 3.226 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.025 3.426 1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.594 3.511 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.470 5.743 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.068 5.168 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.651 4.691 -0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.665 6.125 0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.916 5.876 -2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.624 6.697 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.977 8.369 -1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.472 7.941 -0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.950 7.362 -0.636 1.00 0.00 H new ATOM 158 N ALA A 10 2.104 0.557 0.944 1.00 0.00 N ATOM 159 CA ALA A 10 2.980 -0.461 1.586 1.00 0.00 C ATOM 160 C ALA A 10 3.886 -1.117 0.541 1.00 0.00 C ATOM 161 O ALA A 10 5.042 -1.388 0.792 1.00 0.00 O ATOM 162 CB ALA A 10 2.020 -1.491 2.184 1.00 0.00 C ATOM 0 H ALA A 10 1.122 0.293 0.860 1.00 0.00 H new ATOM 0 HA ALA A 10 3.633 -0.024 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.591 -2.278 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.371 -1.004 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.413 -1.927 1.390 1.00 0.00 H new ATOM 168 N PHE A 11 3.369 -1.380 -0.628 1.00 0.00 N ATOM 169 CA PHE A 11 4.200 -2.023 -1.682 1.00 0.00 C ATOM 170 C PHE A 11 5.231 -1.032 -2.231 1.00 0.00 C ATOM 171 O PHE A 11 6.134 -1.402 -2.956 1.00 0.00 O ATOM 172 CB PHE A 11 3.206 -2.428 -2.774 1.00 0.00 C ATOM 173 CG PHE A 11 2.112 -3.319 -2.209 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.247 -3.912 -0.943 1.00 0.00 C ATOM 175 CD2 PHE A 11 0.956 -3.546 -2.964 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.226 -4.728 -0.439 1.00 0.00 C ATOM 177 CE2 PHE A 11 -0.064 -4.363 -2.459 1.00 0.00 C ATOM 178 CZ PHE A 11 0.072 -4.952 -1.197 1.00 0.00 C ATOM 0 H PHE A 11 2.407 -1.177 -0.898 1.00 0.00 H new ATOM 0 HA PHE A 11 4.760 -2.877 -1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.762 -1.536 -3.216 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.731 -2.952 -3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.138 -3.739 -0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.850 -3.091 -3.938 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.330 -5.184 0.534 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.955 -4.538 -3.044 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.715 -5.581 -0.808 1.00 0.00 H new ATOM 188 N GLU A 12 5.101 0.223 -1.897 1.00 0.00 N ATOM 189 CA GLU A 12 6.071 1.238 -2.406 1.00 0.00 C ATOM 190 C GLU A 12 6.856 1.857 -1.247 1.00 0.00 C ATOM 191 O GLU A 12 8.048 2.067 -1.332 1.00 0.00 O ATOM 192 CB GLU A 12 5.200 2.302 -3.077 1.00 0.00 C ATOM 193 CG GLU A 12 5.448 2.297 -4.586 1.00 0.00 C ATOM 194 CD GLU A 12 6.880 2.752 -4.871 1.00 0.00 C ATOM 195 OE1 GLU A 12 7.153 3.929 -4.697 1.00 0.00 O ATOM 196 OE2 GLU A 12 7.680 1.916 -5.258 1.00 0.00 O ATOM 0 H GLU A 12 4.365 0.591 -1.294 1.00 0.00 H new ATOM 0 HA GLU A 12 6.801 0.803 -3.088 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.148 2.106 -2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.428 3.285 -2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.286 1.297 -4.988 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.739 2.959 -5.084 1.00 0.00 H new ATOM 203 N SER A 13 6.186 2.165 -0.172 1.00 0.00 N ATOM 204 CA SER A 13 6.878 2.790 0.989 1.00 0.00 C ATOM 205 C SER A 13 7.520 1.729 1.882 1.00 0.00 C ATOM 206 O SER A 13 8.503 1.981 2.551 1.00 0.00 O ATOM 207 CB SER A 13 5.780 3.535 1.748 1.00 0.00 C ATOM 208 OG SER A 13 5.007 4.295 0.829 1.00 0.00 O ATOM 0 H SER A 13 5.186 2.010 -0.047 1.00 0.00 H new ATOM 0 HA SER A 13 7.684 3.452 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.143 2.827 2.278 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.221 4.190 2.499 1.00 0.00 H new ATOM 0 HG SER A 13 4.294 3.734 0.459 1.00 0.00 H new