USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 hydrogens (136 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 NoAdj-H: A 2 NLE HN2 : A 2 NLE N : A 1 DNE C :(H bumps) USER MOD NoAdj-H: A 3 DNE H2 : A 3 DNE N : A 2 NLE C :(H bumps) USER MOD NoAdj-H: A 3 DNE H : A 3 DNE N : A 2 NLE C :(H bumps) USER MOD NoAdj-H: A 4 NLE HN2 : A 4 NLE N : A 3 DNE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 DNE C :(H bumps) USER MOD NoAdj-H: A 5 DNE H2 : A 5 DNE N : A 4 NLE C :(H bumps) USER MOD NoAdj-H: A 5 DNE H : A 5 DNE N : A 4 NLE C :(H bumps) USER MOD NoAdj-H: A 6 NLE HN2 : A 6 NLE N : A 5 DNE C :(H bumps) USER MOD NoAdj-H: A 7 DNE H2 : A 7 DNE N : A 6 NLE C :(H bumps) USER MOD NoAdj-H: A 7 DNE H : A 7 DNE N : A 6 NLE C :(H bumps) USER MOD NoAdj-H: A 8 NLE HN2 : A 8 NLE N : A 7 DNE C :(H bumps) USER MOD NoAdj-H: A 8 NLE H : A 8 NLE N : A 7 DNE C :(H bumps) USER MOD NoAdj-H: A 9 DNM HN : A 9 DNM N : A 8 NLE C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 DNM C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 DNM C :(H bumps) USER MOD NoAdj-H: A 11 DNE H2 : A 11 DNE N : A 10 NLE C :(H bumps) USER MOD NoAdj-H: A 11 DNE H : A 11 DNE N : A 10 NLE C :(H bumps) USER MOD NoAdj-H: A 12 NLE HN2 : A 12 NLE N : A 11 DNE C :(H bumps) USER MOD NoAdj-H: A 12 NLE H : A 12 NLE N : A 11 DNE C :(H bumps) USER MOD Single : A 12 NLE OXT : rot -16:sc= 1.17 USER MOD ----------------------------------------------------------------- HETATM 1 N DNE A 1 29.055 15.377 11.370 1.00 1.00 N HETATM 2 CA DNE A 1 28.550 15.731 10.028 1.00 1.00 C HETATM 3 C DNE A 1 28.474 17.253 9.876 1.00 1.00 C HETATM 4 O DNE A 1 27.506 17.780 9.332 1.00 1.00 O HETATM 5 CB DNE A 1 29.472 15.112 8.967 1.00 1.00 C HETATM 6 CG DNE A 1 28.854 15.194 7.566 1.00 1.00 C HETATM 7 CD DNE A 1 29.859 14.712 6.516 1.00 1.00 C HETATM 8 CE DNE A 1 29.229 14.730 5.121 1.00 1.00 C HETATM 0 HG3 DNE A 1 27.951 14.585 7.523 1.00 1.00 H new HETATM 0 HG2 DNE A 1 28.557 16.220 7.351 1.00 1.00 H new HETATM 0 HE3 DNE A 1 28.360 14.073 5.106 1.00 1.00 H new HETATM 0 HE2 DNE A 1 28.920 15.746 4.874 1.00 1.00 H new HETATM 0 HE1 DNE A 1 29.958 14.384 4.388 1.00 1.00 H new HETATM 0 HD3 DNE A 1 30.743 15.350 6.530 1.00 1.00 H new HETATM 0 HD2 DNE A 1 30.191 13.702 6.758 1.00 1.00 H new HETATM 0 HB3 DNE A 1 30.432 15.628 8.973 1.00 1.00 H new HETATM 0 HB2 DNE A 1 29.669 14.070 9.218 1.00 1.00 H new HETATM 0 HA DNE A 1 27.543 15.335 9.894 1.00 1.00 H new HETATM 0 H2 DNE A 1 29.165 14.397 11.631 1.00 1.00 H new HETATM 0 H DNE A 1 29.294 16.112 12.035 1.00 1.00 H new HETATM 21 N NLE A 2 29.507 17.950 10.353 1.00 1.00 N HETATM 22 CA NLE A 2 29.692 19.388 10.248 1.00 1.00 C HETATM 23 C NLE A 2 31.195 19.628 10.129 1.00 1.00 C HETATM 24 O NLE A 2 31.978 18.891 10.730 1.00 1.00 O HETATM 25 CB NLE A 2 29.145 20.104 11.492 1.00 1.00 C HETATM 26 CG NLE A 2 27.629 19.936 11.652 1.00 1.00 C HETATM 27 CD NLE A 2 27.118 20.800 12.809 1.00 1.00 C HETATM 28 CE NLE A 2 25.608 20.624 12.980 1.00 1.00 C HETATM 0 HG3 NLE A 2 27.125 20.219 10.728 1.00 1.00 H new HETATM 0 HG2 NLE A 2 27.390 18.889 11.838 1.00 1.00 H new HETATM 0 HE3 NLE A 2 25.101 20.923 12.063 1.00 1.00 H new HETATM 0 HE2 NLE A 2 25.385 19.578 13.193 1.00 1.00 H new HETATM 0 HE1 NLE A 2 25.261 21.245 13.806 1.00 1.00 H new HETATM 0 HD3 NLE A 2 27.629 20.524 13.731 1.00 1.00 H new HETATM 0 HD2 NLE A 2 27.349 21.848 12.618 1.00 1.00 H new HETATM 0 HB3 NLE A 2 29.645 19.716 12.379 1.00 1.00 H new HETATM 0 HB2 NLE A 2 29.384 21.166 11.430 1.00 1.00 H new HETATM 0 HA NLE A 2 29.154 19.781 9.385 1.00 1.00 H new HETATM 0 H NLE A 2 30.316 17.329 10.337 1.00 1.00 H new HETATM 40 N DNE A 3 31.613 20.639 9.370 1.00 1.00 N HETATM 41 CA DNE A 3 33.021 20.980 9.276 1.00 1.00 C HETATM 42 C DNE A 3 33.665 20.050 8.249 1.00 1.00 C HETATM 43 O DNE A 3 33.618 20.310 7.047 1.00 1.00 O HETATM 44 CB DNE A 3 33.202 22.462 8.926 1.00 1.00 C HETATM 45 CG DNE A 3 32.397 23.420 9.817 1.00 1.00 C HETATM 46 CD DNE A 3 32.755 23.280 11.301 1.00 1.00 C HETATM 47 CE DNE A 3 32.028 24.345 12.125 1.00 1.00 C HETATM 0 HG3 DNE A 3 32.578 24.446 9.498 1.00 1.00 H new HETATM 0 HG2 DNE A 3 31.332 23.228 9.683 1.00 1.00 H new HETATM 0 HE3 DNE A 3 32.323 25.336 11.780 1.00 1.00 H new HETATM 0 HE2 DNE A 3 30.951 24.225 12.006 1.00 1.00 H new HETATM 0 HE1 DNE A 3 32.291 24.234 13.177 1.00 1.00 H new HETATM 0 HD3 DNE A 3 32.482 22.286 11.656 1.00 1.00 H new HETATM 0 HD2 DNE A 3 33.832 23.381 11.433 1.00 1.00 H new HETATM 0 HB3 DNE A 3 34.259 22.715 9.001 1.00 1.00 H new HETATM 0 HB2 DNE A 3 32.910 22.617 7.887 1.00 1.00 H new HETATM 0 HA DNE A 3 33.516 20.839 10.237 1.00 1.00 H new HETATM 59 N NLE A 4 34.258 18.956 8.723 1.00 1.00 N HETATM 60 CA NLE A 4 34.971 18.010 7.878 1.00 1.00 C HETATM 61 C NLE A 4 33.991 17.398 6.875 1.00 1.00 C HETATM 62 O NLE A 4 33.093 16.656 7.265 1.00 1.00 O HETATM 63 CB NLE A 4 35.639 16.929 8.741 1.00 1.00 C HETATM 64 CG NLE A 4 36.594 17.484 9.809 1.00 1.00 C HETATM 65 CD NLE A 4 37.742 18.306 9.211 1.00 1.00 C HETATM 66 CE NLE A 4 38.739 18.701 10.302 1.00 1.00 C HETATM 0 HG3 NLE A 4 36.031 18.107 10.504 1.00 1.00 H new HETATM 0 HG2 NLE A 4 37.008 16.656 10.385 1.00 1.00 H new HETATM 0 HE3 NLE A 4 38.232 19.298 11.059 1.00 1.00 H new HETATM 0 HE2 NLE A 4 39.149 17.802 10.763 1.00 1.00 H new HETATM 0 HE1 NLE A 4 39.548 19.284 9.862 1.00 1.00 H new HETATM 0 HD3 NLE A 4 38.249 17.727 8.439 1.00 1.00 H new HETATM 0 HD2 NLE A 4 37.346 19.200 8.730 1.00 1.00 H new HETATM 0 HB3 NLE A 4 34.864 16.340 9.232 1.00 1.00 H new HETATM 0 HB2 NLE A 4 36.192 16.250 8.091 1.00 1.00 H new HETATM 0 HA NLE A 4 35.759 18.524 7.327 1.00 1.00 H new HETATM 78 N DNE A 5 34.155 17.727 5.591 1.00 1.00 N HETATM 79 CA DNE A 5 33.296 17.274 4.508 1.00 1.00 C HETATM 80 C DNE A 5 31.897 17.890 4.611 1.00 1.00 C HETATM 81 O DNE A 5 30.939 17.349 4.066 1.00 1.00 O HETATM 82 CB DNE A 5 33.279 15.742 4.365 1.00 1.00 C HETATM 83 CG DNE A 5 34.695 15.165 4.255 1.00 1.00 C HETATM 84 CD DNE A 5 34.640 13.670 3.928 1.00 1.00 C HETATM 85 CE DNE A 5 36.054 13.095 3.830 1.00 1.00 C HETATM 0 HG3 DNE A 5 35.250 15.693 3.480 1.00 1.00 H new HETATM 0 HG2 DNE A 5 35.231 15.319 5.192 1.00 1.00 H new HETATM 0 HE3 DNE A 5 36.603 13.611 3.042 1.00 1.00 H new HETATM 0 HE2 DNE A 5 36.569 13.232 4.781 1.00 1.00 H new HETATM 0 HE1 DNE A 5 35.999 12.032 3.597 1.00 1.00 H new HETATM 0 HD3 DNE A 5 34.078 13.143 4.699 1.00 1.00 H new HETATM 0 HD2 DNE A 5 34.112 13.516 2.987 1.00 1.00 H new HETATM 0 HB3 DNE A 5 32.773 15.302 5.225 1.00 1.00 H new HETATM 0 HB2 DNE A 5 32.704 15.466 3.481 1.00 1.00 H new HETATM 0 HA DNE A 5 33.728 17.640 3.577 1.00 1.00 H new HETATM 97 N NLE A 6 31.786 19.036 5.286 1.00 1.00 N HETATM 98 CA NLE A 6 30.553 19.795 5.410 1.00 1.00 C HETATM 99 C NLE A 6 30.919 21.207 5.867 1.00 1.00 C HETATM 100 O NLE A 6 30.562 21.635 6.966 1.00 1.00 O HETATM 101 CB NLE A 6 29.581 19.068 6.357 1.00 1.00 C HETATM 102 CG NLE A 6 28.190 19.717 6.477 1.00 1.00 C HETATM 103 CD NLE A 6 27.466 19.936 5.142 1.00 1.00 C HETATM 104 CE NLE A 6 27.308 18.640 4.341 1.00 1.00 C HETATM 0 HG3 NLE A 6 27.566 19.091 7.114 1.00 1.00 H new HETATM 0 HG2 NLE A 6 28.295 20.679 6.980 1.00 1.00 H new HETATM 0 HE3 NLE A 6 28.292 18.224 4.125 1.00 1.00 H new HETATM 0 HE2 NLE A 6 26.730 17.921 4.922 1.00 1.00 H new HETATM 0 HE1 NLE A 6 26.790 18.851 3.406 1.00 1.00 H new HETATM 0 HD3 NLE A 6 26.482 20.364 5.332 1.00 1.00 H new HETATM 0 HD2 NLE A 6 28.020 20.662 4.547 1.00 1.00 H new HETATM 0 HB3 NLE A 6 29.459 18.041 6.011 1.00 1.00 H new HETATM 0 HB2 NLE A 6 30.030 19.019 7.349 1.00 1.00 H new HETATM 0 HA NLE A 6 30.029 19.876 4.458 1.00 1.00 H new HETATM 0 H NLE A 6 32.681 19.479 5.496 1.00 1.00 H new HETATM 116 N DNE A 7 31.652 21.923 5.008 1.00 1.00 N HETATM 117 CA DNE A 7 32.060 23.310 5.241 1.00 1.00 C HETATM 118 C DNE A 7 33.582 23.449 5.109 1.00 1.00 C HETATM 119 O DNE A 7 34.087 24.531 4.824 1.00 1.00 O HETATM 120 CB DNE A 7 31.332 24.242 4.260 1.00 1.00 C HETATM 121 CG DNE A 7 29.804 24.109 4.340 1.00 1.00 C HETATM 122 CD DNE A 7 29.091 24.988 3.304 1.00 1.00 C HETATM 123 CE DNE A 7 29.313 26.484 3.542 1.00 1.00 C HETATM 0 HG3 DNE A 7 29.523 23.067 4.185 1.00 1.00 H new HETATM 0 HG2 DNE A 7 29.469 24.384 5.340 1.00 1.00 H new HETATM 0 HE3 DNE A 7 28.933 26.756 4.527 1.00 1.00 H new HETATM 0 HE2 DNE A 7 30.379 26.706 3.490 1.00 1.00 H new HETATM 0 HE1 DNE A 7 28.785 27.056 2.779 1.00 1.00 H new HETATM 0 HD3 DNE A 7 29.446 24.727 2.307 1.00 1.00 H new HETATM 0 HD2 DNE A 7 28.022 24.776 3.328 1.00 1.00 H new HETATM 0 HB3 DNE A 7 31.614 25.274 4.468 1.00 1.00 H new HETATM 0 HB2 DNE A 7 31.659 24.021 3.244 1.00 1.00 H new HETATM 0 HA DNE A 7 31.785 23.597 6.256 1.00 1.00 H new HETATM 135 N NLE A 8 34.306 22.345 5.294 1.00 1.00 N HETATM 136 CA NLE A 8 35.725 22.188 5.009 1.00 1.00 C HETATM 137 C NLE A 8 35.849 20.938 4.128 1.00 1.00 C HETATM 138 O NLE A 8 35.079 20.000 4.333 1.00 1.00 O HETATM 139 CB NLE A 8 36.510 22.027 6.319 1.00 1.00 C HETATM 140 CG NLE A 8 36.527 23.334 7.118 1.00 1.00 C HETATM 141 CD NLE A 8 37.259 23.132 8.448 1.00 1.00 C HETATM 142 CE NLE A 8 37.234 24.420 9.273 1.00 1.00 C HETATM 0 HG3 NLE A 8 37.019 24.116 6.539 1.00 1.00 H new HETATM 0 HG2 NLE A 8 35.506 23.669 7.304 1.00 1.00 H new HETATM 0 HE3 NLE A 8 37.725 25.218 8.716 1.00 1.00 H new HETATM 0 HE2 NLE A 8 36.201 24.702 9.477 1.00 1.00 H new HETATM 0 HE1 NLE A 8 37.758 24.259 10.215 1.00 1.00 H new HETATM 0 HD3 NLE A 8 36.790 22.324 9.009 1.00 1.00 H new HETATM 0 HD2 NLE A 8 38.290 22.833 8.261 1.00 1.00 H new HETATM 0 HB3 NLE A 8 36.062 21.236 6.920 1.00 1.00 H new HETATM 0 HB2 NLE A 8 37.532 21.719 6.098 1.00 1.00 H new HETATM 0 HA NLE A 8 36.136 23.060 4.499 1.00 1.00 H new HETATM 154 C1 DNM A 9 37.821 21.908 2.997 1.00 1.00 C HETATM 155 N DNM A 9 36.778 20.893 3.155 1.00 1.00 N HETATM 156 CA DNM A 9 36.708 19.862 2.110 1.00 1.00 C HETATM 157 C DNM A 9 35.358 19.926 1.378 1.00 1.00 C HETATM 158 O DNM A 9 35.065 20.926 0.722 1.00 1.00 O HETATM 159 CB DNM A 9 37.081 18.469 2.656 1.00 1.00 C HETATM 160 CG DNM A 9 38.493 18.466 3.258 1.00 1.00 C HETATM 161 CD DNM A 9 38.871 17.097 3.839 1.00 1.00 C HETATM 162 CE DNM A 9 38.160 16.821 5.168 1.00 1.00 C HETATM 0 HGA DNM A 9 39.214 18.745 2.490 1.00 1.00 H new HETATM 0 HG DNM A 9 38.554 19.221 4.042 1.00 1.00 H new HETATM 0 HEB DNM A 9 38.435 17.586 5.894 1.00 1.00 H new HETATM 0 HEA DNM A 9 37.081 16.839 5.014 1.00 1.00 H new HETATM 0 HE DNM A 9 38.457 15.842 5.543 1.00 1.00 H new HETATM 0 HDA DNM A 9 39.950 17.052 3.989 1.00 1.00 H new HETATM 0 HD DNM A 9 38.616 16.316 3.122 1.00 1.00 H new HETATM 0 HBA DNM A 9 36.359 18.168 3.415 1.00 1.00 H new HETATM 0 HB DNM A 9 37.024 17.734 1.853 1.00 1.00 H new HETATM 0 HA DNM A 9 37.465 20.068 1.353 1.00 1.00 H new HETATM 0 H1B DNM A 9 38.799 21.426 2.986 1.00 1.00 H new HETATM 0 H1A DNM A 9 37.669 22.443 2.059 1.00 1.00 H new HETATM 0 H1 DNM A 9 37.772 22.612 3.828 1.00 1.00 H new HETATM 176 N NLE A 10 34.519 18.892 1.459 1.00 1.00 N HETATM 177 CA NLE A 10 33.204 18.948 0.832 1.00 1.00 C HETATM 178 C NLE A 10 32.369 20.080 1.452 1.00 1.00 C HETATM 179 O NLE A 10 32.646 20.572 2.550 1.00 1.00 O HETATM 180 CB NLE A 10 32.495 17.587 0.874 1.00 1.00 C HETATM 181 CG NLE A 10 33.361 16.421 0.371 1.00 1.00 C HETATM 182 CD NLE A 10 33.895 16.596 -1.057 1.00 1.00 C HETATM 183 CE NLE A 10 32.775 16.758 -2.089 1.00 1.00 C HETATM 0 HG3 NLE A 10 34.205 16.293 1.048 1.00 1.00 H new HETATM 0 HG2 NLE A 10 32.775 15.503 0.416 1.00 1.00 H new HETATM 0 HE3 NLE A 10 32.138 15.874 -2.076 1.00 1.00 H new HETATM 0 HE2 NLE A 10 32.180 17.638 -1.845 1.00 1.00 H new HETATM 0 HE1 NLE A 10 33.209 16.878 -3.081 1.00 1.00 H new HETATM 0 HD3 NLE A 10 34.546 17.469 -1.093 1.00 1.00 H new HETATM 0 HD2 NLE A 10 34.505 15.732 -1.321 1.00 1.00 H new HETATM 0 HB3 NLE A 10 32.184 17.381 1.898 1.00 1.00 H new HETATM 0 HB2 NLE A 10 31.589 17.641 0.271 1.00 1.00 H new HETATM 0 HA NLE A 10 33.331 19.180 -0.226 1.00 1.00 H new HETATM 195 N DNE A 11 31.362 20.549 0.718 1.00 1.00 N HETATM 196 CA DNE A 11 30.629 21.755 1.080 1.00 1.00 C HETATM 197 C DNE A 11 31.438 22.970 0.606 1.00 1.00 C HETATM 198 O DNE A 11 30.935 23.800 -0.145 1.00 1.00 O HETATM 199 CB DNE A 11 29.225 21.709 0.461 1.00 1.00 C HETATM 200 CG DNE A 11 28.435 20.494 0.968 1.00 1.00 C HETATM 201 CD DNE A 11 26.961 20.544 0.547 1.00 1.00 C HETATM 202 CE DNE A 11 26.785 20.479 -0.973 1.00 1.00 C HETATM 0 HG3 DNE A 11 28.890 19.581 0.584 1.00 1.00 H new HETATM 0 HG2 DNE A 11 28.499 20.449 2.055 1.00 1.00 H new HETATM 0 HE3 DNE A 11 27.295 21.324 -1.435 1.00 1.00 H new HETATM 0 HE2 DNE A 11 27.211 19.549 -1.349 1.00 1.00 H new HETATM 0 HE1 DNE A 11 25.724 20.518 -1.218 1.00 1.00 H new HETATM 0 HD3 DNE A 11 26.426 19.714 1.008 1.00 1.00 H new HETATM 0 HD2 DNE A 11 26.509 21.462 0.923 1.00 1.00 H new HETATM 0 HB3 DNE A 11 28.686 22.624 0.706 1.00 1.00 H new HETATM 0 HB2 DNE A 11 29.305 21.667 -0.625 1.00 1.00 H new HETATM 0 HA DNE A 11 30.499 21.829 2.160 1.00 1.00 H new HETATM 214 N NLE A 12 32.705 23.063 1.029 1.00 1.00 N HETATM 215 CA NLE A 12 33.601 24.125 0.584 1.00 1.00 C HETATM 216 C NLE A 12 33.902 23.933 -0.904 1.00 1.00 C HETATM 217 O NLE A 12 33.794 24.882 -1.675 1.00 1.00 O HETATM 218 OXT NLE A 12 34.282 22.676 -1.267 1.00 1.00 O HETATM 219 CB NLE A 12 34.888 24.108 1.421 1.00 1.00 C HETATM 220 CG NLE A 12 35.825 25.295 1.172 1.00 1.00 C HETATM 221 CD NLE A 12 35.269 26.600 1.755 1.00 1.00 C HETATM 222 CE NLE A 12 36.295 27.726 1.607 1.00 1.00 C HETATM 0 HXT NLE A 12 34.549 22.172 -0.470 1.00 1.00 H new HETATM 0 HG3 NLE A 12 36.799 25.087 1.615 1.00 1.00 H new HETATM 0 HG2 NLE A 12 35.981 25.415 0.100 1.00 1.00 H new HETATM 0 HE3 NLE A 12 37.208 27.459 2.139 1.00 1.00 H new HETATM 0 HE2 NLE A 12 36.521 27.876 0.551 1.00 1.00 H new HETATM 0 HE1 NLE A 12 35.888 28.647 2.025 1.00 1.00 H new HETATM 0 HD3 NLE A 12 34.345 26.871 1.243 1.00 1.00 H new HETATM 0 HD2 NLE A 12 35.021 26.460 2.807 1.00 1.00 H new HETATM 0 HB3 NLE A 12 34.619 24.089 2.477 1.00 1.00 H new HETATM 0 HB2 NLE A 12 35.429 23.185 1.213 1.00 1.00 H new HETATM 0 HA NLE A 12 33.128 25.097 0.721 1.00 1.00 H new TER 235 NLE A 12