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 -22:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 N DNE A 1 29.098 15.277 11.396 1.00 1.00 N HETATM 2 CA DNE A 1 28.583 15.617 10.054 1.00 1.00 C HETATM 3 C DNE A 1 28.465 17.137 9.901 1.00 1.00 C HETATM 4 O DNE A 1 27.485 17.636 9.354 1.00 1.00 O HETATM 5 CB DNE A 1 29.521 15.022 8.993 1.00 1.00 C HETATM 6 CG DNE A 1 28.897 15.082 7.593 1.00 1.00 C HETATM 7 CD DNE A 1 29.912 14.625 6.542 1.00 1.00 C HETATM 8 CE DNE A 1 29.280 14.623 5.149 1.00 1.00 C HETATM 0 HG3 DNE A 1 28.012 14.448 7.554 1.00 1.00 H new HETATM 0 HG2 DNE A 1 28.570 16.099 7.376 1.00 1.00 H new HETATM 0 HE3 DNE A 1 28.429 13.943 5.137 1.00 1.00 H new HETATM 0 HE2 DNE A 1 28.944 15.630 4.901 1.00 1.00 H new HETATM 0 HE1 DNE A 1 30.017 14.295 4.416 1.00 1.00 H new HETATM 0 HD3 DNE A 1 30.778 15.286 6.553 1.00 1.00 H new HETATM 0 HD2 DNE A 1 30.271 13.625 6.786 1.00 1.00 H new HETATM 0 HB3 DNE A 1 30.466 15.566 8.995 1.00 1.00 H new HETATM 0 HB2 DNE A 1 29.749 13.987 9.247 1.00 1.00 H new HETATM 0 HA DNE A 1 27.587 15.194 9.921 1.00 1.00 H new HETATM 0 H2 DNE A 1 29.235 14.301 11.657 1.00 1.00 H new HETATM 0 H DNE A 1 29.317 16.019 12.061 1.00 1.00 H new HETATM 21 N NLE A 2 29.477 17.862 10.382 1.00 1.00 N HETATM 22 CA NLE A 2 29.620 19.305 10.279 1.00 1.00 C HETATM 23 C NLE A 2 31.115 19.589 10.159 1.00 1.00 C HETATM 24 O NLE A 2 31.920 18.876 10.761 1.00 1.00 O HETATM 25 CB NLE A 2 29.053 20.001 11.525 1.00 1.00 C HETATM 26 CG NLE A 2 27.543 19.786 11.687 1.00 1.00 C HETATM 27 CD NLE A 2 27.007 20.631 12.846 1.00 1.00 C HETATM 28 CE NLE A 2 25.503 20.407 13.018 1.00 1.00 C HETATM 0 HG3 NLE A 2 27.029 20.055 10.764 1.00 1.00 H new HETATM 0 HG2 NLE A 2 27.337 18.732 11.871 1.00 1.00 H new HETATM 0 HE3 NLE A 2 24.986 20.692 12.102 1.00 1.00 H new HETATM 0 HE2 NLE A 2 25.314 19.355 13.229 1.00 1.00 H new HETATM 0 HE1 NLE A 2 25.137 21.015 13.846 1.00 1.00 H new HETATM 0 HD3 NLE A 2 27.528 20.369 13.767 1.00 1.00 H new HETATM 0 HD2 NLE A 2 27.205 21.686 12.657 1.00 1.00 H new HETATM 0 HB3 NLE A 2 29.566 19.626 12.411 1.00 1.00 H new HETATM 0 HB2 NLE A 2 29.259 21.070 11.465 1.00 1.00 H new HETATM 0 HA NLE A 2 29.071 19.684 9.417 1.00 1.00 H new HETATM 0 H NLE A 2 30.304 17.265 10.364 1.00 1.00 H new HETATM 40 N DNE A 3 31.504 20.612 9.400 1.00 1.00 N HETATM 41 CA DNE A 3 32.902 20.991 9.302 1.00 1.00 C HETATM 42 C DNE A 3 33.569 20.076 8.277 1.00 1.00 C HETATM 43 O DNE A 3 33.515 20.332 7.074 1.00 1.00 O HETATM 44 CB DNE A 3 33.039 22.476 8.943 1.00 1.00 C HETATM 45 CG DNE A 3 32.238 23.416 9.857 1.00 1.00 C HETATM 46 CD DNE A 3 32.557 23.276 11.352 1.00 1.00 C HETATM 47 CE DNE A 3 34.027 23.568 11.668 1.00 1.00 C HETATM 0 HG3 DNE A 3 32.427 24.446 9.553 1.00 1.00 H new HETATM 0 HG2 DNE A 3 31.175 23.229 9.706 1.00 1.00 H new HETATM 0 HE3 DNE A 3 34.662 22.870 11.123 1.00 1.00 H new HETATM 0 HE2 DNE A 3 34.268 24.588 11.368 1.00 1.00 H new HETATM 0 HE1 DNE A 3 34.198 23.455 12.738 1.00 1.00 H new HETATM 0 HD3 DNE A 3 31.924 23.957 11.921 1.00 1.00 H new HETATM 0 HD2 DNE A 3 32.312 22.266 11.679 1.00 1.00 H new HETATM 0 HB3 DNE A 3 34.092 22.754 8.986 1.00 1.00 H new HETATM 0 HB2 DNE A 3 32.713 22.622 7.913 1.00 1.00 H new HETATM 0 HA DNE A 3 33.403 20.867 10.262 1.00 1.00 H new HETATM 59 N NLE A 4 34.192 18.999 8.753 1.00 1.00 N HETATM 60 CA NLE A 4 34.931 18.073 7.910 1.00 1.00 C HETATM 61 C NLE A 4 33.970 17.429 6.909 1.00 1.00 C HETATM 62 O NLE A 4 33.095 16.661 7.301 1.00 1.00 O HETATM 63 CB NLE A 4 35.631 17.014 8.775 1.00 1.00 C HETATM 64 CG NLE A 4 36.575 17.600 9.837 1.00 1.00 C HETATM 65 CD NLE A 4 37.695 18.453 9.228 1.00 1.00 C HETATM 66 CE NLE A 4 38.691 18.873 10.311 1.00 1.00 C HETATM 0 HG3 NLE A 4 35.998 18.209 10.534 1.00 1.00 H new HETATM 0 HG2 NLE A 4 37.016 16.787 10.414 1.00 1.00 H new HETATM 0 HE3 NLE A 4 38.175 19.456 11.074 1.00 1.00 H new HETATM 0 HE2 NLE A 4 39.128 17.985 10.767 1.00 1.00 H new HETATM 0 HE1 NLE A 4 39.480 19.478 9.865 1.00 1.00 H new HETATM 0 HD3 NLE A 4 38.209 17.888 8.450 1.00 1.00 H new HETATM 0 HD2 NLE A 4 37.270 19.337 8.752 1.00 1.00 H new HETATM 0 HB3 NLE A 4 34.874 16.407 9.272 1.00 1.00 H new HETATM 0 HB2 NLE A 4 36.199 16.347 8.126 1.00 1.00 H new HETATM 0 HA NLE A 4 35.702 18.609 7.357 1.00 1.00 H new HETATM 78 N DNE A 5 34.122 17.763 5.625 1.00 1.00 N HETATM 79 CA DNE A 5 33.278 17.284 4.542 1.00 1.00 C HETATM 80 C DNE A 5 31.862 17.859 4.645 1.00 1.00 C HETATM 81 O DNE A 5 30.920 17.287 4.103 1.00 1.00 O HETATM 82 CB DNE A 5 33.306 15.752 4.400 1.00 1.00 C HETATM 83 CG DNE A 5 34.738 15.217 4.289 1.00 1.00 C HETATM 84 CD DNE A 5 34.728 13.720 3.969 1.00 1.00 C HETATM 85 CE DNE A 5 36.159 13.188 3.870 1.00 1.00 C HETATM 0 HG3 DNE A 5 35.275 15.758 3.510 1.00 1.00 H new HETATM 0 HG2 DNE A 5 35.271 15.392 5.224 1.00 1.00 H new HETATM 0 HE3 DNE A 5 36.690 13.717 3.079 1.00 1.00 H new HETATM 0 HE2 DNE A 5 36.672 13.345 4.819 1.00 1.00 H new HETATM 0 HE1 DNE A 5 36.136 12.122 3.642 1.00 1.00 H new HETATM 0 HD3 DNE A 5 34.185 13.179 4.744 1.00 1.00 H new HETATM 0 HD2 DNE A 5 34.202 13.545 3.030 1.00 1.00 H new HETATM 0 HB3 DNE A 5 32.814 15.298 5.260 1.00 1.00 H new HETATM 0 HB2 DNE A 5 32.739 15.458 3.517 1.00 1.00 H new HETATM 0 HA DNE A 5 33.700 17.661 3.610 1.00 1.00 H new HETATM 97 N NLE A 6 31.717 19.002 5.318 1.00 1.00 N HETATM 98 CA NLE A 6 30.462 19.726 5.438 1.00 1.00 C HETATM 99 C NLE A 6 30.785 21.148 5.896 1.00 1.00 C HETATM 100 O NLE A 6 30.415 21.564 6.994 1.00 1.00 O HETATM 101 CB NLE A 6 29.506 18.972 6.380 1.00 1.00 C HETATM 102 CG NLE A 6 28.098 19.582 6.492 1.00 1.00 C HETATM 103 CD NLE A 6 27.378 19.792 5.152 1.00 1.00 C HETATM 104 CE NLE A 6 27.261 18.498 4.341 1.00 1.00 C HETATM 0 HG3 NLE A 6 27.486 18.934 7.120 1.00 1.00 H new HETATM 0 HG2 NLE A 6 28.173 20.542 7.002 1.00 1.00 H new HETATM 0 HE3 NLE A 6 28.257 18.110 4.129 1.00 1.00 H new HETATM 0 HE2 NLE A 6 26.698 17.760 4.912 1.00 1.00 H new HETATM 0 HE1 NLE A 6 26.744 18.702 3.403 1.00 1.00 H new HETATM 0 HD3 NLE A 6 26.381 20.192 5.337 1.00 1.00 H new HETATM 0 HD2 NLE A 6 27.917 20.537 4.566 1.00 1.00 H new HETATM 0 HB3 NLE A 6 29.414 17.942 6.034 1.00 1.00 H new HETATM 0 HB2 NLE A 6 29.951 18.936 7.374 1.00 1.00 H new HETATM 0 HA NLE A 6 29.940 19.792 4.484 1.00 1.00 H new HETATM 0 H NLE A 6 32.598 19.470 5.531 1.00 1.00 H new HETATM 116 N DNE A 7 31.496 21.886 5.036 1.00 1.00 N HETATM 117 CA DNE A 7 31.858 23.286 5.265 1.00 1.00 C HETATM 118 C DNE A 7 33.375 23.475 5.146 1.00 1.00 C HETATM 119 O DNE A 7 33.847 24.575 4.872 1.00 1.00 O HETATM 120 CB DNE A 7 31.111 24.188 4.271 1.00 1.00 C HETATM 121 CG DNE A 7 29.587 24.007 4.338 1.00 1.00 C HETATM 122 CD DNE A 7 28.855 24.866 3.299 1.00 1.00 C HETATM 123 CE DNE A 7 29.014 26.368 3.554 1.00 1.00 C HETATM 0 HG3 DNE A 7 29.340 22.957 4.178 1.00 1.00 H new HETATM 0 HG2 DNE A 7 29.235 24.269 5.336 1.00 1.00 H new HETATM 0 HE3 DNE A 7 28.609 26.615 4.535 1.00 1.00 H new HETATM 0 HE2 DNE A 7 30.071 26.633 3.520 1.00 1.00 H new HETATM 0 HE1 DNE A 7 28.475 26.926 2.788 1.00 1.00 H new HETATM 0 HD3 DNE A 7 29.235 24.628 2.305 1.00 1.00 H new HETATM 0 HD2 DNE A 7 27.795 24.611 3.305 1.00 1.00 H new HETATM 0 HB3 DNE A 7 31.359 25.230 4.475 1.00 1.00 H new HETATM 0 HB2 DNE A 7 31.455 23.971 3.260 1.00 1.00 H new HETATM 0 HA DNE A 7 31.564 23.568 6.276 1.00 1.00 H new HETATM 135 N NLE A 8 34.133 22.393 5.329 1.00 1.00 N HETATM 136 CA NLE A 8 35.556 22.284 5.044 1.00 1.00 C HETATM 137 C NLE A 8 35.726 21.028 4.181 1.00 1.00 C HETATM 138 O NLE A 8 34.979 20.071 4.385 1.00 1.00 O HETATM 139 CB NLE A 8 36.350 22.177 6.354 1.00 1.00 C HETATM 140 CG NLE A 8 36.343 23.508 7.114 1.00 1.00 C HETATM 141 CD NLE A 8 37.094 23.364 8.441 1.00 1.00 C HETATM 142 CE NLE A 8 37.067 24.685 9.213 1.00 1.00 C HETATM 0 HG3 NLE A 8 36.809 24.284 6.507 1.00 1.00 H new HETATM 0 HG2 NLE A 8 35.316 23.823 7.301 1.00 1.00 H new HETATM 0 HE3 NLE A 8 37.543 25.464 8.618 1.00 1.00 H new HETATM 0 HE2 NLE A 8 36.034 24.966 9.418 1.00 1.00 H new HETATM 0 HE1 NLE A 8 37.605 24.568 10.154 1.00 1.00 H new HETATM 0 HD3 NLE A 8 36.639 22.575 9.040 1.00 1.00 H new HETATM 0 HD2 NLE A 8 38.125 23.066 8.252 1.00 1.00 H new HETATM 0 HB3 NLE A 8 35.921 21.395 6.980 1.00 1.00 H new HETATM 0 HB2 NLE A 8 37.377 21.884 6.137 1.00 1.00 H new HETATM 0 HA NLE A 8 35.933 23.162 4.520 1.00 1.00 H new HETATM 154 C1 DNM A 9 37.723 21.996 3.063 1.00 1.00 C HETATM 155 N DNM A 9 36.667 20.995 3.220 1.00 1.00 N HETATM 156 CA DNM A 9 36.604 19.985 2.159 1.00 1.00 C HETATM 157 C DNM A 9 35.242 20.015 1.450 1.00 1.00 C HETATM 158 O DNM A 9 34.901 21.025 0.836 1.00 1.00 O HETATM 159 CB DNM A 9 37.032 18.594 2.669 1.00 1.00 C HETATM 160 CG DNM A 9 38.455 18.617 3.246 1.00 1.00 C HETATM 161 CD DNM A 9 38.889 17.242 3.769 1.00 1.00 C HETATM 162 CE DNM A 9 38.212 16.891 5.098 1.00 1.00 C HETATM 0 HGA DNM A 9 39.152 18.948 2.476 1.00 1.00 H new HETATM 0 HG DNM A 9 38.505 19.345 4.056 1.00 1.00 H new HETATM 0 HEB DNM A 9 38.474 17.637 5.848 1.00 1.00 H new HETATM 0 HEA DNM A 9 37.131 16.877 4.963 1.00 1.00 H new HETATM 0 HE DNM A 9 38.549 15.909 5.430 1.00 1.00 H new HETATM 0 HDA DNM A 9 39.971 17.229 3.899 1.00 1.00 H new HETATM 0 HD DNM A 9 38.648 16.480 3.028 1.00 1.00 H new HETATM 0 HBA DNM A 9 36.334 18.256 3.435 1.00 1.00 H new HETATM 0 HB DNM A 9 36.982 17.875 1.852 1.00 1.00 H new HETATM 0 HA DNM A 9 37.337 20.236 1.392 1.00 1.00 H new HETATM 0 H1B DNM A 9 38.694 21.501 3.047 1.00 1.00 H new HETATM 0 H1A DNM A 9 37.576 22.536 2.128 1.00 1.00 H new HETATM 0 H1 DNM A 9 37.687 22.697 3.897 1.00 1.00 H new HETATM 176 N NLE A 10 34.449 18.944 1.500 1.00 1.00 N HETATM 177 CA NLE A 10 33.134 18.961 0.870 1.00 1.00 C HETATM 178 C NLE A 10 32.268 20.071 1.485 1.00 1.00 C HETATM 179 O NLE A 10 32.498 20.535 2.605 1.00 1.00 O HETATM 180 CB NLE A 10 32.466 17.580 0.911 1.00 1.00 C HETATM 181 CG NLE A 10 33.368 16.443 0.405 1.00 1.00 C HETATM 182 CD NLE A 10 33.884 16.631 -1.029 1.00 1.00 C HETATM 183 CE NLE A 10 32.751 16.756 -2.051 1.00 1.00 C HETATM 0 HG3 NLE A 10 34.222 16.348 1.076 1.00 1.00 H new HETATM 0 HG2 NLE A 10 32.814 15.506 0.459 1.00 1.00 H new HETATM 0 HE3 NLE A 10 32.141 15.853 -2.031 1.00 1.00 H new HETATM 0 HE2 NLE A 10 32.131 17.618 -1.803 1.00 1.00 H new HETATM 0 HE1 NLE A 10 33.173 16.887 -3.048 1.00 1.00 H new HETATM 0 HD3 NLE A 10 34.508 17.524 -1.073 1.00 1.00 H new HETATM 0 HD2 NLE A 10 34.518 15.786 -1.297 1.00 1.00 H new HETATM 0 HB3 NLE A 10 32.163 17.363 1.935 1.00 1.00 H new HETATM 0 HB2 NLE A 10 31.558 17.607 0.309 1.00 1.00 H new HETATM 0 HA NLE A 10 33.254 19.194 -0.188 1.00 1.00 H new HETATM 195 N DNE A 11 31.294 20.557 0.719 1.00 1.00 N HETATM 196 CA DNE A 11 30.552 21.760 1.070 1.00 1.00 C HETATM 197 C DNE A 11 31.361 22.976 0.602 1.00 1.00 C HETATM 198 O DNE A 11 30.858 23.809 -0.146 1.00 1.00 O HETATM 199 CB DNE A 11 29.153 21.705 0.439 1.00 1.00 C HETATM 200 CG DNE A 11 28.363 20.493 0.954 1.00 1.00 C HETATM 201 CD DNE A 11 26.893 20.532 0.520 1.00 1.00 C HETATM 202 CE DNE A 11 26.730 20.445 -1.001 1.00 1.00 C HETATM 0 HG3 DNE A 11 28.825 19.577 0.585 1.00 1.00 H new HETATM 0 HG2 DNE A 11 28.418 20.462 2.042 1.00 1.00 H new HETATM 0 HE3 DNE A 11 27.241 21.285 -1.470 1.00 1.00 H new HETATM 0 HE2 DNE A 11 27.162 19.511 -1.360 1.00 1.00 H new HETATM 0 HE1 DNE A 11 25.671 20.477 -1.256 1.00 1.00 H new HETATM 0 HD3 DNE A 11 26.357 19.706 0.988 1.00 1.00 H new HETATM 0 HD2 DNE A 11 26.435 21.454 0.880 1.00 1.00 H new HETATM 0 HB3 DNE A 11 28.610 22.622 0.669 1.00 1.00 H new HETATM 0 HB2 DNE A 11 29.242 21.651 -0.646 1.00 1.00 H new HETATM 0 HA DNE A 11 30.410 21.838 2.148 1.00 1.00 H new HETATM 214 N NLE A 12 32.628 23.071 1.026 1.00 1.00 N HETATM 215 CA NLE A 12 33.515 24.147 0.596 1.00 1.00 C HETATM 216 C NLE A 12 33.875 23.961 -0.879 1.00 1.00 C HETATM 217 O NLE A 12 33.810 24.916 -1.647 1.00 1.00 O HETATM 218 OXT NLE A 12 34.255 22.704 -1.237 1.00 1.00 O HETATM 219 CB NLE A 12 34.764 24.196 1.489 1.00 1.00 C HETATM 220 CG NLE A 12 35.667 25.385 1.144 1.00 1.00 C HETATM 221 CD NLE A 12 36.531 25.789 2.343 1.00 1.00 C HETATM 222 CE NLE A 12 37.442 26.962 1.973 1.00 1.00 C HETATM 0 HXT NLE A 12 34.571 22.220 -0.446 1.00 1.00 H new HETATM 0 HG3 NLE A 12 36.308 25.126 0.301 1.00 1.00 H new HETATM 0 HG2 NLE A 12 35.055 26.231 0.831 1.00 1.00 H new HETATM 0 HE3 NLE A 12 38.093 26.671 1.149 1.00 1.00 H new HETATM 0 HE2 NLE A 12 36.833 27.814 1.671 1.00 1.00 H new HETATM 0 HE1 NLE A 12 38.049 27.237 2.835 1.00 1.00 H new HETATM 0 HD3 NLE A 12 35.893 26.066 3.182 1.00 1.00 H new HETATM 0 HD2 NLE A 12 37.134 24.941 2.668 1.00 1.00 H new HETATM 0 HB3 NLE A 12 34.461 24.262 2.534 1.00 1.00 H new HETATM 0 HB2 NLE A 12 35.326 23.269 1.378 1.00 1.00 H new HETATM 0 HA NLE A 12 33.005 25.105 0.698 1.00 1.00 H new TER 235 NLE A 12