USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, 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 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 -14:sc= 1.15 USER MOD ----------------------------------------------------------------- HETATM 1 N DNE A 1 31.000 15.157 8.815 1.00 1.00 N HETATM 2 CA DNE A 1 29.604 15.535 8.503 1.00 1.00 C HETATM 3 C DNE A 1 29.194 16.876 9.135 1.00 1.00 C HETATM 4 O DNE A 1 28.071 17.330 8.925 1.00 1.00 O HETATM 5 CB DNE A 1 29.414 15.569 6.980 1.00 1.00 C HETATM 6 CG DNE A 1 29.620 14.191 6.335 1.00 1.00 C HETATM 7 CD DNE A 1 29.498 14.247 4.806 1.00 1.00 C HETATM 8 CE DNE A 1 28.071 14.548 4.338 1.00 1.00 C HETATM 0 HG3 DNE A 1 30.604 13.807 6.606 1.00 1.00 H new HETATM 0 HG2 DNE A 1 28.884 13.491 6.732 1.00 1.00 H new HETATM 0 HE3 DNE A 1 27.398 13.770 4.698 1.00 1.00 H new HETATM 0 HE2 DNE A 1 27.754 15.513 4.734 1.00 1.00 H new HETATM 0 HE1 DNE A 1 28.044 14.576 3.249 1.00 1.00 H new HETATM 0 HD3 DNE A 1 30.172 15.012 4.420 1.00 1.00 H new HETATM 0 HD2 DNE A 1 29.821 13.295 4.385 1.00 1.00 H new HETATM 0 HB3 DNE A 1 28.411 15.929 6.749 1.00 1.00 H new HETATM 0 HB2 DNE A 1 30.116 16.280 6.544 1.00 1.00 H new HETATM 0 HA DNE A 1 28.950 14.780 8.941 1.00 1.00 H new HETATM 0 H2 DNE A 1 31.386 14.286 8.450 1.00 1.00 H new HETATM 0 H DNE A 1 31.576 15.767 9.395 1.00 1.00 H new HETATM 21 N NLE A 2 30.080 17.513 9.907 1.00 1.00 N HETATM 22 CA NLE A 2 29.845 18.787 10.573 1.00 1.00 C HETATM 23 C NLE A 2 31.174 19.535 10.556 1.00 1.00 C HETATM 24 O NLE A 2 32.162 19.032 11.091 1.00 1.00 O HETATM 25 CB NLE A 2 29.365 18.570 12.016 1.00 1.00 C HETATM 26 CG NLE A 2 28.007 17.861 12.081 1.00 1.00 C HETATM 27 CD NLE A 2 27.503 17.807 13.527 1.00 1.00 C HETATM 28 CE NLE A 2 26.154 17.088 13.596 1.00 1.00 C HETATM 0 HG3 NLE A 2 27.285 18.387 11.456 1.00 1.00 H new HETATM 0 HG2 NLE A 2 28.097 16.851 11.682 1.00 1.00 H new HETATM 0 HE3 NLE A 2 25.425 17.622 12.986 1.00 1.00 H new HETATM 0 HE2 NLE A 2 26.264 16.071 13.221 1.00 1.00 H new HETATM 0 HE1 NLE A 2 25.810 17.058 14.630 1.00 1.00 H new HETATM 0 HD3 NLE A 2 28.230 17.290 14.153 1.00 1.00 H new HETATM 0 HD2 NLE A 2 27.404 18.818 13.922 1.00 1.00 H new HETATM 0 HB3 NLE A 2 30.105 17.981 12.557 1.00 1.00 H new HETATM 0 HB2 NLE A 2 29.293 19.533 12.521 1.00 1.00 H new HETATM 0 HA NLE A 2 29.066 19.355 10.064 1.00 1.00 H new HETATM 0 H NLE A 2 31.007 17.290 9.544 1.00 1.00 H new HETATM 40 N DNE A 3 31.224 20.708 9.920 1.00 1.00 N HETATM 41 CA DNE A 3 32.485 21.397 9.697 1.00 1.00 C HETATM 42 C DNE A 3 33.242 20.610 8.626 1.00 1.00 C HETATM 43 O DNE A 3 33.207 20.953 7.446 1.00 1.00 O HETATM 44 CB DNE A 3 32.253 22.859 9.309 1.00 1.00 C HETATM 45 CG DNE A 3 31.486 23.598 10.411 1.00 1.00 C HETATM 46 CD DNE A 3 31.575 25.104 10.169 1.00 1.00 C HETATM 47 CE DNE A 3 30.804 25.872 11.245 1.00 1.00 C HETATM 0 HG3 DNE A 3 30.443 23.281 10.419 1.00 1.00 H new HETATM 0 HG2 DNE A 3 31.902 23.350 11.388 1.00 1.00 H new HETATM 0 HE3 DNE A 3 29.756 25.574 11.224 1.00 1.00 H new HETATM 0 HE2 DNE A 3 31.226 25.648 12.225 1.00 1.00 H new HETATM 0 HE1 DNE A 3 30.881 26.942 11.053 1.00 1.00 H new HETATM 0 HD3 DNE A 3 32.619 25.416 10.170 1.00 1.00 H new HETATM 0 HD2 DNE A 3 31.172 25.344 9.185 1.00 1.00 H new HETATM 0 HB3 DNE A 3 33.210 23.350 9.134 1.00 1.00 H new HETATM 0 HB2 DNE A 3 31.694 22.908 8.375 1.00 1.00 H new HETATM 0 HA DNE A 3 33.082 21.435 10.608 1.00 1.00 H new HETATM 59 N NLE A 4 33.898 19.530 9.048 1.00 1.00 N HETATM 60 CA NLE A 4 34.637 18.635 8.175 1.00 1.00 C HETATM 61 C NLE A 4 33.644 17.974 7.222 1.00 1.00 C HETATM 62 O NLE A 4 32.719 17.295 7.666 1.00 1.00 O HETATM 63 CB NLE A 4 35.393 17.589 9.002 1.00 1.00 C HETATM 64 CG NLE A 4 36.477 18.243 9.869 1.00 1.00 C HETATM 65 CD NLE A 4 37.232 17.219 10.726 1.00 1.00 C HETATM 66 CE NLE A 4 38.058 16.240 9.885 1.00 1.00 C HETATM 0 HG3 NLE A 4 37.184 18.769 9.228 1.00 1.00 H new HETATM 0 HG2 NLE A 4 36.019 18.990 10.518 1.00 1.00 H new HETATM 0 HE3 NLE A 4 37.398 15.691 9.213 1.00 1.00 H new HETATM 0 HE2 NLE A 4 38.793 16.793 9.300 1.00 1.00 H new HETATM 0 HE1 NLE A 4 38.571 15.538 10.543 1.00 1.00 H new HETATM 0 HD3 NLE A 4 37.891 17.745 11.417 1.00 1.00 H new HETATM 0 HD2 NLE A 4 36.518 16.660 11.330 1.00 1.00 H new HETATM 0 HB3 NLE A 4 34.692 17.049 9.638 1.00 1.00 H new HETATM 0 HB2 NLE A 4 35.849 16.856 8.337 1.00 1.00 H new HETATM 0 HA NLE A 4 35.378 19.190 7.600 1.00 1.00 H new HETATM 78 N DNE A 5 33.832 18.194 5.921 1.00 1.00 N HETATM 79 CA DNE A 5 32.998 17.660 4.858 1.00 1.00 C HETATM 80 C DNE A 5 31.577 18.237 4.894 1.00 1.00 C HETATM 81 O DNE A 5 30.667 17.668 4.296 1.00 1.00 O HETATM 82 CB DNE A 5 33.025 16.123 4.825 1.00 1.00 C HETATM 83 CG DNE A 5 34.462 15.581 4.831 1.00 1.00 C HETATM 84 CD DNE A 5 34.526 14.096 4.455 1.00 1.00 C HETATM 85 CE DNE A 5 33.757 13.215 5.443 1.00 1.00 C HETATM 0 HG3 DNE A 5 35.068 16.157 4.132 1.00 1.00 H new HETATM 0 HG2 DNE A 5 34.897 15.722 5.821 1.00 1.00 H new HETATM 0 HE3 DNE A 5 34.182 13.330 6.440 1.00 1.00 H new HETATM 0 HE2 DNE A 5 32.709 13.515 5.459 1.00 1.00 H new HETATM 0 HE1 DNE A 5 33.831 12.172 5.135 1.00 1.00 H new HETATM 0 HD3 DNE A 5 34.117 13.959 3.454 1.00 1.00 H new HETATM 0 HD2 DNE A 5 35.568 13.776 4.420 1.00 1.00 H new HETATM 0 HB3 DNE A 5 32.484 15.731 5.686 1.00 1.00 H new HETATM 0 HB2 DNE A 5 32.506 15.769 3.934 1.00 1.00 H new HETATM 0 HA DNE A 5 33.429 17.990 3.913 1.00 1.00 H new HETATM 97 N NLE A 6 31.387 19.371 5.574 1.00 1.00 N HETATM 98 CA NLE A 6 30.128 20.102 5.603 1.00 1.00 C HETATM 99 C NLE A 6 30.492 21.576 5.770 1.00 1.00 C HETATM 100 O NLE A 6 30.036 22.254 6.687 1.00 1.00 O HETATM 101 CB NLE A 6 29.238 19.546 6.726 1.00 1.00 C HETATM 102 CG NLE A 6 27.807 20.109 6.769 1.00 1.00 C HETATM 103 CD NLE A 6 27.017 19.953 5.461 1.00 1.00 C HETATM 104 CE NLE A 6 26.948 18.498 4.989 1.00 1.00 C HETATM 0 HG3 NLE A 6 27.259 19.612 7.570 1.00 1.00 H new HETATM 0 HG2 NLE A 6 27.855 21.167 7.025 1.00 1.00 H new HETATM 0 HE3 NLE A 6 27.957 18.123 4.819 1.00 1.00 H new HETATM 0 HE2 NLE A 6 26.459 17.891 5.751 1.00 1.00 H new HETATM 0 HE1 NLE A 6 26.379 18.443 4.061 1.00 1.00 H new HETATM 0 HD3 NLE A 6 26.006 20.334 5.603 1.00 1.00 H new HETATM 0 HD2 NLE A 6 27.481 20.562 4.685 1.00 1.00 H new HETATM 0 HB3 NLE A 6 29.182 18.463 6.620 1.00 1.00 H new HETATM 0 HB2 NLE A 6 29.719 19.748 7.683 1.00 1.00 H new HETATM 0 HA NLE A 6 29.544 19.989 4.689 1.00 1.00 H new HETATM 0 H NLE A 6 32.271 19.873 5.659 1.00 1.00 H new HETATM 116 N DNE A 7 31.366 22.045 4.880 1.00 1.00 N HETATM 117 CA DNE A 7 32.013 23.344 4.948 1.00 1.00 C HETATM 118 C DNE A 7 33.478 23.090 4.619 1.00 1.00 C HETATM 119 O DNE A 7 33.886 23.199 3.467 1.00 1.00 O HETATM 120 CB DNE A 7 31.361 24.373 4.011 1.00 1.00 C HETATM 121 CG DNE A 7 29.843 24.464 4.206 1.00 1.00 C HETATM 122 CD DNE A 7 29.260 25.568 3.318 1.00 1.00 C HETATM 123 CE DNE A 7 27.741 25.641 3.487 1.00 1.00 C HETATM 0 HG3 DNE A 7 29.380 23.508 3.961 1.00 1.00 H new HETATM 0 HG2 DNE A 7 29.615 24.670 5.252 1.00 1.00 H new HETATM 0 HE3 DNE A 7 27.297 24.686 3.204 1.00 1.00 H new HETATM 0 HE2 DNE A 7 27.501 25.859 4.528 1.00 1.00 H new HETATM 0 HE1 DNE A 7 27.342 26.430 2.850 1.00 1.00 H new HETATM 0 HD3 DNE A 7 29.708 26.527 3.578 1.00 1.00 H new HETATM 0 HD2 DNE A 7 29.507 25.373 2.275 1.00 1.00 H new HETATM 0 HB3 DNE A 7 31.806 25.352 4.186 1.00 1.00 H new HETATM 0 HB2 DNE A 7 31.576 24.105 2.976 1.00 1.00 H new HETATM 0 HA DNE A 7 31.908 23.788 5.938 1.00 1.00 H new HETATM 0 H DNE A 7 31.911 21.215 4.646 1.00 1.00 H new HETATM 135 N NLE A 8 34.268 22.718 5.624 1.00 1.00 N HETATM 136 CA NLE A 8 35.686 22.460 5.440 1.00 1.00 C HETATM 137 C NLE A 8 35.813 21.234 4.526 1.00 1.00 C HETATM 138 O NLE A 8 35.006 20.316 4.659 1.00 1.00 O HETATM 139 CB NLE A 8 36.349 22.214 6.802 1.00 1.00 C HETATM 140 CG NLE A 8 36.307 23.461 7.695 1.00 1.00 C HETATM 141 CD NLE A 8 36.739 23.149 9.134 1.00 1.00 C HETATM 142 CE NLE A 8 38.182 22.645 9.220 1.00 1.00 C HETATM 0 HG3 NLE A 8 36.960 24.228 7.278 1.00 1.00 H new HETATM 0 HG2 NLE A 8 35.297 23.870 7.700 1.00 1.00 H new HETATM 0 HE3 NLE A 8 38.284 21.731 8.635 1.00 1.00 H new HETATM 0 HE2 NLE A 8 38.857 23.405 8.826 1.00 1.00 H new HETATM 0 HE1 NLE A 8 38.434 22.440 10.260 1.00 1.00 H new HETATM 0 HD3 NLE A 8 36.635 24.047 9.743 1.00 1.00 H new HETATM 0 HD2 NLE A 8 36.070 22.398 9.555 1.00 1.00 H new HETATM 0 HB3 NLE A 8 35.845 21.389 7.307 1.00 1.00 H new HETATM 0 HB2 NLE A 8 37.385 21.911 6.651 1.00 1.00 H new HETATM 0 HA NLE A 8 36.189 23.313 4.984 1.00 1.00 H new HETATM 154 C1 DNM A 9 37.846 22.189 3.504 1.00 1.00 C HETATM 155 N DNM A 9 36.788 21.183 3.603 1.00 1.00 N HETATM 156 CA DNM A 9 36.766 20.130 2.582 1.00 1.00 C HETATM 157 C DNM A 9 35.451 20.153 1.789 1.00 1.00 C HETATM 158 O DNM A 9 35.175 21.133 1.096 1.00 1.00 O HETATM 159 CB DNM A 9 37.129 18.756 3.182 1.00 1.00 C HETATM 160 CG DNM A 9 38.514 18.780 3.845 1.00 1.00 C HETATM 161 CD DNM A 9 38.887 17.426 4.462 1.00 1.00 C HETATM 162 CE DNM A 9 38.084 17.122 5.732 1.00 1.00 C HETATM 0 HGA DNM A 9 39.264 19.059 3.105 1.00 1.00 H new HETATM 0 HG DNM A 9 38.530 19.547 4.620 1.00 1.00 H new HETATM 0 HEB DNM A 9 38.274 17.895 6.477 1.00 1.00 H new HETATM 0 HEA DNM A 9 37.021 17.102 5.494 1.00 1.00 H new HETATM 0 HE DNM A 9 38.385 16.153 6.130 1.00 1.00 H new HETATM 0 HDA DNM A 9 39.951 17.418 4.698 1.00 1.00 H new HETATM 0 HD DNM A 9 38.717 16.637 3.730 1.00 1.00 H new HETATM 0 HBA DNM A 9 36.377 18.469 3.917 1.00 1.00 H new HETATM 0 HB DNM A 9 37.113 17.999 2.397 1.00 1.00 H new HETATM 0 HA DNM A 9 37.547 20.333 1.849 1.00 1.00 H new HETATM 0 H1B DNM A 9 38.819 21.702 3.568 1.00 1.00 H new HETATM 0 H1A DNM A 9 37.764 22.711 2.550 1.00 1.00 H new HETATM 0 H1 DNM A 9 37.744 22.905 4.319 1.00 1.00 H new HETATM 176 N NLE A 10 34.643 19.092 1.847 1.00 1.00 N HETATM 177 CA NLE A 10 33.409 19.048 1.077 1.00 1.00 C HETATM 178 C NLE A 10 32.481 20.175 1.540 1.00 1.00 C HETATM 179 O NLE A 10 32.297 20.389 2.739 1.00 1.00 O HETATM 180 CB NLE A 10 32.745 17.666 1.129 1.00 1.00 C HETATM 181 CG NLE A 10 33.772 16.551 0.875 1.00 1.00 C HETATM 182 CD NLE A 10 33.113 15.191 0.615 1.00 1.00 C HETATM 183 CE NLE A 10 32.413 15.120 -0.746 1.00 1.00 C HETATM 0 HG3 NLE A 10 34.391 16.820 0.019 1.00 1.00 H new HETATM 0 HG2 NLE A 10 34.436 16.470 1.736 1.00 1.00 H new HETATM 0 HE3 NLE A 10 31.634 15.881 -0.795 1.00 1.00 H new HETATM 0 HE2 NLE A 10 33.141 15.294 -1.539 1.00 1.00 H new HETATM 0 HE1 NLE A 10 31.965 14.134 -0.874 1.00 1.00 H new HETATM 0 HD3 NLE A 10 33.870 14.409 0.670 1.00 1.00 H new HETATM 0 HD2 NLE A 10 32.387 14.988 1.403 1.00 1.00 H new HETATM 0 HB3 NLE A 10 32.278 17.520 2.103 1.00 1.00 H new HETATM 0 HB2 NLE A 10 31.952 17.611 0.383 1.00 1.00 H new HETATM 0 HA NLE A 10 33.641 19.212 0.025 1.00 1.00 H new HETATM 195 N DNE A 11 31.933 20.916 0.579 1.00 1.00 N HETATM 196 CA DNE A 11 31.205 22.152 0.813 1.00 1.00 C HETATM 197 C DNE A 11 32.057 23.282 0.227 1.00 1.00 C HETATM 198 O DNE A 11 31.663 23.927 -0.739 1.00 1.00 O HETATM 199 CB DNE A 11 29.810 22.066 0.180 1.00 1.00 C HETATM 200 CG DNE A 11 28.984 20.952 0.839 1.00 1.00 C HETATM 201 CD DNE A 11 27.515 20.977 0.398 1.00 1.00 C HETATM 202 CE DNE A 11 27.351 20.700 -1.099 1.00 1.00 C HETATM 0 HG3 DNE A 11 29.419 19.984 0.590 1.00 1.00 H new HETATM 0 HG2 DNE A 11 29.037 21.056 1.923 1.00 1.00 H new HETATM 0 HE3 DNE A 11 27.887 21.458 -1.670 1.00 1.00 H new HETATM 0 HE2 DNE A 11 27.756 19.716 -1.333 1.00 1.00 H new HETATM 0 HE1 DNE A 11 26.293 20.729 -1.361 1.00 1.00 H new HETATM 0 HD3 DNE A 11 26.955 20.234 0.966 1.00 1.00 H new HETATM 0 HD2 DNE A 11 27.084 21.950 0.634 1.00 1.00 H new HETATM 0 HB3 DNE A 11 29.296 23.021 0.290 1.00 1.00 H new HETATM 0 HB2 DNE A 11 29.901 21.874 -0.889 1.00 1.00 H new HETATM 0 HA DNE A 11 31.041 22.339 1.874 1.00 1.00 H new HETATM 214 N NLE A 12 33.252 23.492 0.791 1.00 1.00 N HETATM 215 CA NLE A 12 34.241 24.410 0.239 1.00 1.00 C HETATM 216 C NLE A 12 34.651 23.916 -1.149 1.00 1.00 C HETATM 217 O NLE A 12 34.718 24.708 -2.085 1.00 1.00 O HETATM 218 OXT NLE A 12 34.922 22.583 -1.236 1.00 1.00 O HETATM 219 CB NLE A 12 35.455 24.483 1.182 1.00 1.00 C HETATM 220 CG NLE A 12 36.562 25.440 0.719 1.00 1.00 C HETATM 221 CD NLE A 12 36.094 26.899 0.680 1.00 1.00 C HETATM 222 CE NLE A 12 37.274 27.826 0.380 1.00 1.00 C HETATM 0 HXT NLE A 12 35.016 22.209 -0.335 1.00 1.00 H new HETATM 0 HG3 NLE A 12 37.417 25.353 1.389 1.00 1.00 H new HETATM 0 HG2 NLE A 12 36.903 25.144 -0.273 1.00 1.00 H new HETATM 0 HE3 NLE A 12 38.030 27.715 1.157 1.00 1.00 H new HETATM 0 HE2 NLE A 12 37.706 27.565 -0.586 1.00 1.00 H new HETATM 0 HE1 NLE A 12 36.928 28.859 0.355 1.00 1.00 H new HETATM 0 HD3 NLE A 12 35.324 27.021 -0.082 1.00 1.00 H new HETATM 0 HD2 NLE A 12 35.644 27.169 1.635 1.00 1.00 H new HETATM 0 HB3 NLE A 12 35.114 24.793 2.170 1.00 1.00 H new HETATM 0 HB2 NLE A 12 35.877 23.484 1.289 1.00 1.00 H new HETATM 0 HA NLE A 12 33.822 25.412 0.146 1.00 1.00 H new TER 235 NLE A 12