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= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 N DNE A 1 31.302 15.096 8.909 1.00 1.00 N HETATM 2 CA DNE A 1 29.889 15.389 8.587 1.00 1.00 C HETATM 3 C DNE A 1 29.410 16.715 9.212 1.00 1.00 C HETATM 4 O DNE A 1 28.242 17.072 9.083 1.00 1.00 O HETATM 5 CB DNE A 1 29.745 15.349 7.056 1.00 1.00 C HETATM 6 CG DNE A 1 28.287 15.290 6.579 1.00 1.00 C HETATM 7 CD DNE A 1 28.227 15.098 5.060 1.00 1.00 C HETATM 8 CE DNE A 1 26.774 15.026 4.585 1.00 1.00 C HETATM 0 HG3 DNE A 1 27.768 14.470 7.076 1.00 1.00 H new HETATM 0 HG2 DNE A 1 27.770 16.209 6.856 1.00 1.00 H new HETATM 0 HE3 DNE A 1 26.275 14.186 5.068 1.00 1.00 H new HETATM 0 HE2 DNE A 1 26.260 15.951 4.845 1.00 1.00 H new HETATM 0 HE1 DNE A 1 26.751 14.890 3.504 1.00 1.00 H new HETATM 0 HD3 DNE A 1 28.738 15.923 4.563 1.00 1.00 H new HETATM 0 HD2 DNE A 1 28.752 14.184 4.782 1.00 1.00 H new HETATM 0 HB3 DNE A 1 30.222 16.232 6.631 1.00 1.00 H new HETATM 0 HB2 DNE A 1 30.280 14.481 6.671 1.00 1.00 H new HETATM 0 HA DNE A 1 29.236 14.636 9.028 1.00 1.00 H new HETATM 0 H2 DNE A 1 31.740 14.246 8.554 1.00 1.00 H new HETATM 0 H DNE A 1 31.839 15.744 9.486 1.00 1.00 H new HETATM 21 N NLE A 2 30.291 17.441 9.908 1.00 1.00 N HETATM 22 CA NLE A 2 29.991 18.691 10.595 1.00 1.00 C HETATM 23 C NLE A 2 31.266 19.526 10.554 1.00 1.00 C HETATM 24 O NLE A 2 32.288 19.100 11.091 1.00 1.00 O HETATM 25 CB NLE A 2 29.572 18.432 12.050 1.00 1.00 C HETATM 26 CG NLE A 2 28.259 17.647 12.163 1.00 1.00 C HETATM 27 CD NLE A 2 27.809 17.571 13.626 1.00 1.00 C HETATM 28 CE NLE A 2 26.507 16.775 13.743 1.00 1.00 C HETATM 0 HG3 NLE A 2 27.487 18.128 11.562 1.00 1.00 H new HETATM 0 HG2 NLE A 2 28.393 16.642 11.764 1.00 1.00 H new HETATM 0 HE3 NLE A 2 25.728 17.263 13.157 1.00 1.00 H new HETATM 0 HE2 NLE A 2 26.664 15.764 13.367 1.00 1.00 H new HETATM 0 HE1 NLE A 2 26.201 16.730 14.788 1.00 1.00 H new HETATM 0 HD3 NLE A 2 28.586 17.100 14.228 1.00 1.00 H new HETATM 0 HD2 NLE A 2 27.665 18.576 14.021 1.00 1.00 H new HETATM 0 HB3 NLE A 2 30.364 17.881 12.558 1.00 1.00 H new HETATM 0 HB2 NLE A 2 29.465 19.386 12.567 1.00 1.00 H new HETATM 0 HA NLE A 2 29.162 19.207 10.111 1.00 1.00 H new HETATM 0 H NLE A 2 31.221 17.283 9.519 1.00 1.00 H new HETATM 40 N DNE A 3 31.235 20.688 9.897 1.00 1.00 N HETATM 41 CA DNE A 3 32.448 21.453 9.649 1.00 1.00 C HETATM 42 C DNE A 3 33.234 20.689 8.582 1.00 1.00 C HETATM 43 O DNE A 3 33.162 21.002 7.395 1.00 1.00 O HETATM 44 CB DNE A 3 32.118 22.893 9.230 1.00 1.00 C HETATM 45 CG DNE A 3 31.225 23.641 10.231 1.00 1.00 C HETATM 46 CD DNE A 3 31.862 23.752 11.621 1.00 1.00 C HETATM 47 CE DNE A 3 31.010 24.645 12.526 1.00 1.00 C HETATM 0 HG3 DNE A 3 31.017 24.641 9.850 1.00 1.00 H new HETATM 0 HG2 DNE A 3 30.268 23.126 10.314 1.00 1.00 H new HETATM 0 HE3 DNE A 3 30.935 25.641 12.089 1.00 1.00 H new HETATM 0 HE2 DNE A 3 30.013 24.217 12.625 1.00 1.00 H new HETATM 0 HE1 DNE A 3 31.474 24.715 13.510 1.00 1.00 H new HETATM 0 HD3 DNE A 3 31.959 22.761 12.064 1.00 1.00 H new HETATM 0 HD2 DNE A 3 32.868 24.163 11.536 1.00 1.00 H new HETATM 0 HB3 DNE A 3 33.048 23.447 9.103 1.00 1.00 H new HETATM 0 HB2 DNE A 3 31.623 22.875 8.259 1.00 1.00 H new HETATM 0 HA DNE A 3 33.051 21.552 10.552 1.00 1.00 H new HETATM 59 N NLE A 4 33.956 19.657 9.016 1.00 1.00 N HETATM 60 CA NLE A 4 34.716 18.774 8.151 1.00 1.00 C HETATM 61 C NLE A 4 33.732 18.045 7.239 1.00 1.00 C HETATM 62 O NLE A 4 32.840 17.350 7.723 1.00 1.00 O HETATM 63 CB NLE A 4 35.533 17.782 8.988 1.00 1.00 C HETATM 64 CG NLE A 4 36.608 18.504 9.812 1.00 1.00 C HETATM 65 CD NLE A 4 37.418 17.537 10.685 1.00 1.00 C HETATM 66 CE NLE A 4 38.256 16.557 9.859 1.00 1.00 C HETATM 0 HG3 NLE A 4 37.282 19.035 9.140 1.00 1.00 H new HETATM 0 HG2 NLE A 4 36.134 19.253 10.446 1.00 1.00 H new HETATM 0 HE3 NLE A 4 37.599 15.963 9.223 1.00 1.00 H new HETATM 0 HE2 NLE A 4 38.958 17.113 9.237 1.00 1.00 H new HETATM 0 HE1 NLE A 4 38.808 15.897 10.528 1.00 1.00 H new HETATM 0 HD3 NLE A 4 38.075 18.109 11.340 1.00 1.00 H new HETATM 0 HD2 NLE A 4 36.738 16.976 11.327 1.00 1.00 H new HETATM 0 HB3 NLE A 4 34.869 17.231 9.654 1.00 1.00 H new HETATM 0 HB2 NLE A 4 36.004 17.050 8.332 1.00 1.00 H new HETATM 0 HA NLE A 4 35.421 19.346 7.547 1.00 1.00 H new HETATM 78 N DNE A 5 33.890 18.229 5.929 1.00 1.00 N HETATM 79 CA DNE A 5 33.062 17.631 4.895 1.00 1.00 C HETATM 80 C DNE A 5 31.627 18.168 4.922 1.00 1.00 C HETATM 81 O DNE A 5 30.736 17.562 4.332 1.00 1.00 O HETATM 82 CB DNE A 5 33.125 16.094 4.925 1.00 1.00 C HETATM 83 CG DNE A 5 34.571 15.583 4.908 1.00 1.00 C HETATM 84 CD DNE A 5 34.598 14.060 4.755 1.00 1.00 C HETATM 85 CE DNE A 5 36.042 13.553 4.748 1.00 1.00 C HETATM 0 HG3 DNE A 5 35.118 16.047 4.087 1.00 1.00 H new HETATM 0 HG2 DNE A 5 35.076 15.871 5.830 1.00 1.00 H new HETATM 0 HE3 DNE A 5 36.582 14.004 3.915 1.00 1.00 H new HETATM 0 HE2 DNE A 5 36.528 13.825 5.685 1.00 1.00 H new HETATM 0 HE1 DNE A 5 36.046 12.469 4.639 1.00 1.00 H new HETATM 0 HD3 DNE A 5 34.046 13.596 5.572 1.00 1.00 H new HETATM 0 HD2 DNE A 5 34.100 13.772 3.830 1.00 1.00 H new HETATM 0 HB3 DNE A 5 32.620 15.727 5.819 1.00 1.00 H new HETATM 0 HB2 DNE A 5 32.587 15.691 4.067 1.00 1.00 H new HETATM 0 HA DNE A 5 33.480 17.935 3.935 1.00 1.00 H new HETATM 97 N NLE A 6 31.397 19.306 5.583 1.00 1.00 N HETATM 98 CA NLE A 6 30.106 19.978 5.611 1.00 1.00 C HETATM 99 C NLE A 6 30.398 21.471 5.735 1.00 1.00 C HETATM 100 O NLE A 6 29.915 22.151 6.637 1.00 1.00 O HETATM 101 CB NLE A 6 29.258 19.407 6.760 1.00 1.00 C HETATM 102 CG NLE A 6 27.793 19.870 6.786 1.00 1.00 C HETATM 103 CD NLE A 6 27.029 19.463 5.520 1.00 1.00 C HETATM 104 CE NLE A 6 25.532 19.728 5.694 1.00 1.00 C HETATM 0 HG3 NLE A 6 27.296 19.446 7.659 1.00 1.00 H new HETATM 0 HG2 NLE A 6 27.759 20.954 6.895 1.00 1.00 H new HETATM 0 HE3 NLE A 6 25.156 19.149 6.538 1.00 1.00 H new HETATM 0 HE2 NLE A 6 25.370 20.790 5.881 1.00 1.00 H new HETATM 0 HE1 NLE A 6 25.003 19.434 4.788 1.00 1.00 H new HETATM 0 HD3 NLE A 6 27.407 20.022 4.664 1.00 1.00 H new HETATM 0 HD2 NLE A 6 27.196 18.407 5.310 1.00 1.00 H new HETATM 0 HB3 NLE A 6 29.277 18.319 6.698 1.00 1.00 H new HETATM 0 HB2 NLE A 6 29.725 19.681 7.706 1.00 1.00 H new HETATM 0 HA NLE A 6 29.518 19.816 4.708 1.00 1.00 H new HETATM 0 H NLE A 6 32.257 19.851 5.643 1.00 1.00 H new HETATM 116 N DNE A 7 31.240 21.956 4.824 1.00 1.00 N HETATM 117 CA DNE A 7 31.826 23.285 4.846 1.00 1.00 C HETATM 118 C DNE A 7 33.296 23.086 4.503 1.00 1.00 C HETATM 119 O DNE A 7 33.688 23.197 3.347 1.00 1.00 O HETATM 120 CB DNE A 7 31.115 24.256 3.890 1.00 1.00 C HETATM 121 CG DNE A 7 29.595 24.269 4.090 1.00 1.00 C HETATM 122 CD DNE A 7 28.949 25.317 3.178 1.00 1.00 C HETATM 123 CE DNE A 7 27.429 25.308 3.350 1.00 1.00 C HETATM 0 HG3 DNE A 7 29.184 23.283 3.871 1.00 1.00 H new HETATM 0 HG2 DNE A 7 29.360 24.489 5.131 1.00 1.00 H new HETATM 0 HE3 DNE A 7 27.039 24.323 3.091 1.00 1.00 H new HETATM 0 HE2 DNE A 7 27.179 25.536 4.386 1.00 1.00 H new HETATM 0 HE1 DNE A 7 26.984 26.058 2.696 1.00 1.00 H new HETATM 0 HD3 DNE A 7 29.342 26.306 3.414 1.00 1.00 H new HETATM 0 HD2 DNE A 7 29.205 25.112 2.139 1.00 1.00 H new HETATM 0 HB3 DNE A 7 31.507 25.262 4.041 1.00 1.00 H new HETATM 0 HB2 DNE A 7 31.340 23.978 2.861 1.00 1.00 H new HETATM 0 HA DNE A 7 31.713 23.754 5.823 1.00 1.00 H new HETATM 0 H DNE A 7 31.821 21.146 4.606 1.00 1.00 H new HETATM 135 N NLE A 8 34.110 22.759 5.504 1.00 1.00 N HETATM 136 CA NLE A 8 35.535 22.555 5.308 1.00 1.00 C HETATM 137 C NLE A 8 35.702 21.313 4.421 1.00 1.00 C HETATM 138 O NLE A 8 34.939 20.363 4.587 1.00 1.00 O HETATM 139 CB NLE A 8 36.227 22.372 6.666 1.00 1.00 C HETATM 140 CG NLE A 8 36.136 23.636 7.532 1.00 1.00 C HETATM 141 CD NLE A 8 36.603 23.379 8.970 1.00 1.00 C HETATM 142 CE NLE A 8 38.072 22.952 9.045 1.00 1.00 C HETATM 0 HG3 NLE A 8 36.744 24.425 7.088 1.00 1.00 H new HETATM 0 HG2 NLE A 8 35.107 23.995 7.543 1.00 1.00 H new HETATM 0 HE3 NLE A 8 38.213 22.032 8.478 1.00 1.00 H new HETATM 0 HE2 NLE A 8 38.701 23.737 8.625 1.00 1.00 H new HETATM 0 HE1 NLE A 8 38.349 22.783 10.086 1.00 1.00 H new HETATM 0 HD3 NLE A 8 36.461 24.284 9.561 1.00 1.00 H new HETATM 0 HD2 NLE A 8 35.980 22.604 9.417 1.00 1.00 H new HETATM 0 HB3 NLE A 8 35.771 21.536 7.196 1.00 1.00 H new HETATM 0 HB2 NLE A 8 37.274 22.116 6.508 1.00 1.00 H new HETATM 0 HA NLE A 8 35.996 23.417 4.825 1.00 1.00 H new HETATM 154 C1 DNM A 9 37.677 22.332 3.349 1.00 1.00 C HETATM 155 N DNM A 9 36.665 21.283 3.485 1.00 1.00 N HETATM 156 CA DNM A 9 36.675 20.210 2.484 1.00 1.00 C HETATM 157 C DNM A 9 35.348 20.149 1.711 1.00 1.00 C HETATM 158 O DNM A 9 35.010 21.104 1.011 1.00 1.00 O HETATM 159 CB DNM A 9 37.115 18.866 3.102 1.00 1.00 C HETATM 160 CG DNM A 9 38.506 18.973 3.743 1.00 1.00 C HETATM 161 CD DNM A 9 38.985 17.636 4.323 1.00 1.00 C HETATM 162 CE DNM A 9 38.195 17.223 5.570 1.00 1.00 C HETATM 0 HGA DNM A 9 39.221 19.320 2.997 1.00 1.00 H new HETATM 0 HG DNM A 9 38.482 19.722 4.535 1.00 1.00 H new HETATM 0 HEB DNM A 9 38.309 17.984 6.342 1.00 1.00 H new HETATM 0 HEA DNM A 9 37.140 17.120 5.315 1.00 1.00 H new HETATM 0 HE DNM A 9 38.573 16.270 5.941 1.00 1.00 H new HETATM 0 HDA DNM A 9 40.043 17.711 4.575 1.00 1.00 H new HETATM 0 HD DNM A 9 38.892 16.860 3.564 1.00 1.00 H new HETATM 0 HBA DNM A 9 36.389 18.554 3.853 1.00 1.00 H new HETATM 0 HB DNM A 9 37.126 18.096 2.331 1.00 1.00 H new HETATM 0 HA DNM A 9 37.432 20.442 1.734 1.00 1.00 H new HETATM 0 H1B DNM A 9 38.671 21.888 3.407 1.00 1.00 H new HETATM 0 H1A DNM A 9 37.558 22.830 2.387 1.00 1.00 H new HETATM 0 H1 DNM A 9 37.557 23.060 4.152 1.00 1.00 H new HETATM 176 N NLE A 10 34.595 19.048 1.794 1.00 1.00 N HETATM 177 CA NLE A 10 33.341 18.936 1.057 1.00 1.00 C HETATM 178 C NLE A 10 32.388 20.045 1.518 1.00 1.00 C HETATM 179 O NLE A 10 32.243 20.296 2.714 1.00 1.00 O HETATM 180 CB NLE A 10 32.714 17.539 1.183 1.00 1.00 C HETATM 181 CG NLE A 10 33.699 16.385 0.940 1.00 1.00 C HETATM 182 CD NLE A 10 34.328 16.438 -0.457 1.00 1.00 C HETATM 183 CE NLE A 10 35.198 15.201 -0.692 1.00 1.00 C HETATM 0 HG3 NLE A 10 34.487 16.419 1.692 1.00 1.00 H new HETATM 0 HG2 NLE A 10 33.180 15.435 1.066 1.00 1.00 H new HETATM 0 HE3 NLE A 10 35.991 15.167 0.055 1.00 1.00 H new HETATM 0 HE2 NLE A 10 34.584 14.304 -0.611 1.00 1.00 H new HETATM 0 HE1 NLE A 10 35.639 15.250 -1.688 1.00 1.00 H new HETATM 0 HD3 NLE A 10 33.546 16.491 -1.214 1.00 1.00 H new HETATM 0 HD2 NLE A 10 34.931 17.340 -0.558 1.00 1.00 H new HETATM 0 HB3 NLE A 10 32.286 17.433 2.180 1.00 1.00 H new HETATM 0 HB2 NLE A 10 31.892 17.456 0.472 1.00 1.00 H new HETATM 0 HA NLE A 10 33.545 19.067 -0.006 1.00 1.00 H new HETATM 195 N DNE A 11 31.772 20.728 0.554 1.00 1.00 N HETATM 196 CA DNE A 11 31.003 21.941 0.778 1.00 1.00 C HETATM 197 C DNE A 11 31.794 23.086 0.139 1.00 1.00 C HETATM 198 O DNE A 11 31.355 23.679 -0.842 1.00 1.00 O HETATM 199 CB DNE A 11 29.594 21.786 0.191 1.00 1.00 C HETATM 200 CG DNE A 11 28.819 20.682 0.925 1.00 1.00 C HETATM 201 CD DNE A 11 27.386 20.589 0.393 1.00 1.00 C HETATM 202 CE DNE A 11 26.614 19.493 1.131 1.00 1.00 C HETATM 0 HG3 DNE A 11 29.325 19.725 0.794 1.00 1.00 H new HETATM 0 HG2 DNE A 11 28.803 20.890 1.995 1.00 1.00 H new HETATM 0 HE3 DNE A 11 27.111 18.534 0.982 1.00 1.00 H new HETATM 0 HE2 DNE A 11 26.583 19.724 2.196 1.00 1.00 H new HETATM 0 HE1 DNE A 11 25.597 19.439 0.742 1.00 1.00 H new HETATM 0 HD3 DNE A 11 26.881 21.547 0.520 1.00 1.00 H new HETATM 0 HD2 DNE A 11 27.401 20.376 -0.676 1.00 1.00 H new HETATM 0 HB3 DNE A 11 29.055 22.730 0.271 1.00 1.00 H new HETATM 0 HB2 DNE A 11 29.661 21.546 -0.870 1.00 1.00 H new HETATM 0 HA DNE A 11 30.862 22.150 1.838 1.00 1.00 H new HETATM 214 N NLE A 12 32.987 23.368 0.673 1.00 1.00 N HETATM 215 CA NLE A 12 33.923 24.311 0.075 1.00 1.00 C HETATM 216 C NLE A 12 34.331 23.793 -1.305 1.00 1.00 C HETATM 217 O NLE A 12 34.347 24.558 -2.266 1.00 1.00 O HETATM 218 OXT NLE A 12 34.660 22.472 -1.357 1.00 1.00 O HETATM 219 CB NLE A 12 35.149 24.470 0.992 1.00 1.00 C HETATM 220 CG NLE A 12 36.204 25.459 0.477 1.00 1.00 C HETATM 221 CD NLE A 12 35.668 26.893 0.392 1.00 1.00 C HETATM 222 CE NLE A 12 36.799 27.861 0.039 1.00 1.00 C HETATM 0 HXT NLE A 12 34.783 22.130 -0.447 1.00 1.00 H new HETATM 0 HG3 NLE A 12 37.072 25.437 1.136 1.00 1.00 H new HETATM 0 HG2 NLE A 12 36.545 25.142 -0.509 1.00 1.00 H new HETATM 0 HE3 NLE A 12 37.571 27.814 0.807 1.00 1.00 H new HETATM 0 HE2 NLE A 12 37.228 27.584 -0.924 1.00 1.00 H new HETATM 0 HE1 NLE A 12 36.405 28.876 -0.018 1.00 1.00 H new HETATM 0 HD3 NLE A 12 34.882 26.951 -0.361 1.00 1.00 H new HETATM 0 HD2 NLE A 12 35.219 27.178 1.344 1.00 1.00 H new HETATM 0 HB3 NLE A 12 34.812 24.797 1.975 1.00 1.00 H new HETATM 0 HB2 NLE A 12 35.617 23.495 1.124 1.00 1.00 H new HETATM 0 HA NLE A 12 33.456 25.289 -0.040 1.00 1.00 H new TER 235 NLE A 12