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 -17:sc= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 N DNE A 1 29.714 15.109 9.836 1.00 1.00 N HETATM 2 CA DNE A 1 28.768 15.839 8.966 1.00 1.00 C HETATM 3 C DNE A 1 28.645 17.312 9.375 1.00 1.00 C HETATM 4 O DNE A 1 27.602 17.922 9.156 1.00 1.00 O HETATM 5 CB DNE A 1 29.209 15.751 7.500 1.00 1.00 C HETATM 6 CG DNE A 1 29.188 14.327 6.935 1.00 1.00 C HETATM 7 CD DNE A 1 29.555 14.373 5.448 1.00 1.00 C HETATM 8 CE DNE A 1 29.417 12.988 4.813 1.00 1.00 C HETATM 0 HG3 DNE A 1 29.893 13.697 7.477 1.00 1.00 H new HETATM 0 HG2 DNE A 1 28.200 13.885 7.065 1.00 1.00 H new HETATM 0 HE3 DNE A 1 30.083 12.288 5.318 1.00 1.00 H new HETATM 0 HE2 DNE A 1 28.387 12.644 4.911 1.00 1.00 H new HETATM 0 HE1 DNE A 1 29.682 13.044 3.757 1.00 1.00 H new HETATM 0 HD3 DNE A 1 28.908 15.082 4.931 1.00 1.00 H new HETATM 0 HD2 DNE A 1 30.578 14.731 5.332 1.00 1.00 H new HETATM 0 HB3 DNE A 1 28.558 16.382 6.895 1.00 1.00 H new HETATM 0 HB2 DNE A 1 30.218 16.154 7.408 1.00 1.00 H new HETATM 0 HA DNE A 1 27.792 15.368 9.082 1.00 1.00 H new HETATM 0 H2 DNE A 1 29.892 14.117 9.677 1.00 1.00 H new HETATM 0 H DNE A 1 30.188 15.597 10.596 1.00 1.00 H new HETATM 21 N NLE A 2 29.707 17.882 9.949 1.00 1.00 N HETATM 22 CA NLE A 2 29.808 19.286 10.324 1.00 1.00 C HETATM 23 C NLE A 2 31.279 19.678 10.210 1.00 1.00 C HETATM 24 O NLE A 2 32.130 19.005 10.790 1.00 1.00 O HETATM 25 CB NLE A 2 29.324 19.508 11.766 1.00 1.00 C HETATM 26 CG NLE A 2 27.835 19.199 11.959 1.00 1.00 C HETATM 27 CD NLE A 2 27.385 19.611 13.365 1.00 1.00 C HETATM 28 CE NLE A 2 25.902 19.291 13.565 1.00 1.00 C HETATM 0 HG3 NLE A 2 27.246 19.730 11.211 1.00 1.00 H new HETATM 0 HG2 NLE A 2 27.655 18.134 11.809 1.00 1.00 H new HETATM 0 HE3 NLE A 2 25.310 19.835 12.829 1.00 1.00 H new HETATM 0 HE2 NLE A 2 25.741 18.220 13.440 1.00 1.00 H new HETATM 0 HE1 NLE A 2 25.597 19.589 14.568 1.00 1.00 H new HETATM 0 HD3 NLE A 2 27.981 19.087 14.113 1.00 1.00 H new HETATM 0 HD2 NLE A 2 27.556 20.678 13.511 1.00 1.00 H new HETATM 0 HB3 NLE A 2 29.909 18.881 12.439 1.00 1.00 H new HETATM 0 HB2 NLE A 2 29.513 20.543 12.050 1.00 1.00 H new HETATM 0 HA NLE A 2 29.183 19.893 9.670 1.00 1.00 H new HETATM 0 H NLE A 2 30.544 17.365 9.678 1.00 1.00 H new HETATM 40 N DNE A 3 31.599 20.746 9.477 1.00 1.00 N HETATM 41 CA DNE A 3 32.977 21.196 9.376 1.00 1.00 C HETATM 42 C DNE A 3 33.673 20.297 8.358 1.00 1.00 C HETATM 43 O DNE A 3 33.567 20.513 7.151 1.00 1.00 O HETATM 44 CB DNE A 3 33.049 22.681 8.999 1.00 1.00 C HETATM 45 CG DNE A 3 32.199 23.595 9.896 1.00 1.00 C HETATM 46 CD DNE A 3 32.521 23.492 11.394 1.00 1.00 C HETATM 47 CE DNE A 3 33.974 23.858 11.709 1.00 1.00 C HETATM 0 HG3 DNE A 3 32.338 24.628 9.577 1.00 1.00 H new HETATM 0 HG2 DNE A 3 31.147 23.354 9.746 1.00 1.00 H new HETATM 0 HE3 DNE A 3 34.643 23.183 11.175 1.00 1.00 H new HETATM 0 HE2 DNE A 3 34.167 24.884 11.395 1.00 1.00 H new HETATM 0 HE1 DNE A 3 34.148 23.768 12.781 1.00 1.00 H new HETATM 0 HD3 DNE A 3 31.855 24.151 11.951 1.00 1.00 H new HETATM 0 HD2 DNE A 3 32.324 22.476 11.736 1.00 1.00 H new HETATM 0 HB3 DNE A 3 34.088 23.007 9.046 1.00 1.00 H new HETATM 0 HB2 DNE A 3 32.724 22.799 7.965 1.00 1.00 H new HETATM 0 HA DNE A 3 33.485 21.117 10.337 1.00 1.00 H new HETATM 59 N NLE A 4 34.367 19.268 8.845 1.00 1.00 N HETATM 60 CA NLE A 4 35.073 18.323 7.998 1.00 1.00 C HETATM 61 C NLE A 4 34.053 17.629 7.095 1.00 1.00 C HETATM 62 O NLE A 4 33.199 16.891 7.580 1.00 1.00 O HETATM 63 CB NLE A 4 35.841 17.308 8.853 1.00 1.00 C HETATM 64 CG NLE A 4 36.960 17.986 9.656 1.00 1.00 C HETATM 65 CD NLE A 4 37.715 16.995 10.551 1.00 1.00 C HETATM 66 CE NLE A 4 38.490 15.945 9.748 1.00 1.00 C HETATM 0 HG3 NLE A 4 37.662 18.460 8.969 1.00 1.00 H new HETATM 0 HG2 NLE A 4 36.534 18.777 10.272 1.00 1.00 H new HETATM 0 HE3 NLE A 4 37.796 15.375 9.130 1.00 1.00 H new HETATM 0 HE2 NLE A 4 39.221 16.442 9.110 1.00 1.00 H new HETATM 0 HE1 NLE A 4 39.005 15.271 10.432 1.00 1.00 H new HETATM 0 HD3 NLE A 4 38.408 17.543 11.189 1.00 1.00 H new HETATM 0 HD2 NLE A 4 37.006 16.493 11.209 1.00 1.00 H new HETATM 0 HB3 NLE A 4 35.152 16.809 9.535 1.00 1.00 H new HETATM 0 HB2 NLE A 4 36.267 16.537 8.211 1.00 1.00 H new HETATM 0 HA NLE A 4 35.805 18.845 7.381 1.00 1.00 H new HETATM 78 N DNE A 5 34.136 17.887 5.790 1.00 1.00 N HETATM 79 CA DNE A 5 33.246 17.338 4.779 1.00 1.00 C HETATM 80 C DNE A 5 31.837 17.931 4.884 1.00 1.00 C HETATM 81 O DNE A 5 30.879 17.333 4.401 1.00 1.00 O HETATM 82 CB DNE A 5 33.267 15.801 4.746 1.00 1.00 C HETATM 83 CG DNE A 5 34.693 15.252 4.614 1.00 1.00 C HETATM 84 CD DNE A 5 34.662 13.738 4.383 1.00 1.00 C HETATM 85 CE DNE A 5 36.087 13.191 4.264 1.00 1.00 C HETATM 0 HG3 DNE A 5 35.203 15.743 3.785 1.00 1.00 H new HETATM 0 HG2 DNE A 5 35.261 15.477 5.516 1.00 1.00 H new HETATM 0 HE3 DNE A 5 36.591 13.669 3.424 1.00 1.00 H new HETATM 0 HE2 DNE A 5 36.635 13.400 5.183 1.00 1.00 H new HETATM 0 HE1 DNE A 5 36.051 12.114 4.100 1.00 1.00 H new HETATM 0 HD3 DNE A 5 34.144 13.248 5.207 1.00 1.00 H new HETATM 0 HD2 DNE A 5 34.101 13.513 3.476 1.00 1.00 H new HETATM 0 HB3 DNE A 5 32.811 15.412 5.656 1.00 1.00 H new HETATM 0 HB2 DNE A 5 32.663 15.447 3.910 1.00 1.00 H new HETATM 0 HA DNE A 5 33.631 17.646 3.807 1.00 1.00 H new HETATM 97 N NLE A 6 31.717 19.121 5.478 1.00 1.00 N HETATM 98 CA NLE A 6 30.494 19.909 5.506 1.00 1.00 C HETATM 99 C NLE A 6 30.865 21.328 5.936 1.00 1.00 C HETATM 100 O NLE A 6 30.528 21.765 7.037 1.00 1.00 O HETATM 101 CB NLE A 6 29.435 19.258 6.411 1.00 1.00 C HETATM 102 CG NLE A 6 28.088 19.999 6.468 1.00 1.00 C HETATM 103 CD NLE A 6 27.489 20.249 5.079 1.00 1.00 C HETATM 104 CE NLE A 6 26.066 20.799 5.201 1.00 1.00 C HETATM 0 HG3 NLE A 6 27.384 19.418 7.063 1.00 1.00 H new HETATM 0 HG2 NLE A 6 28.224 20.953 6.977 1.00 1.00 H new HETATM 0 HE3 NLE A 6 25.442 20.080 5.731 1.00 1.00 H new HETATM 0 HE2 NLE A 6 26.085 21.739 5.753 1.00 1.00 H new HETATM 0 HE1 NLE A 6 25.656 20.971 4.206 1.00 1.00 H new HETATM 0 HD3 NLE A 6 28.112 20.954 4.529 1.00 1.00 H new HETATM 0 HD2 NLE A 6 27.479 19.320 4.508 1.00 1.00 H new HETATM 0 HB3 NLE A 6 29.259 18.240 6.065 1.00 1.00 H new HETATM 0 HB2 NLE A 6 29.837 19.186 7.422 1.00 1.00 H new HETATM 0 HA NLE A 6 30.036 19.951 4.518 1.00 1.00 H new HETATM 0 H NLE A 6 32.608 19.553 5.724 1.00 1.00 H new HETATM 116 N DNE A 7 31.575 22.035 5.052 1.00 1.00 N HETATM 117 CA DNE A 7 31.965 23.432 5.247 1.00 1.00 C HETATM 118 C DNE A 7 33.483 23.586 5.103 1.00 1.00 C HETATM 119 O DNE A 7 33.972 24.663 4.774 1.00 1.00 O HETATM 120 CB DNE A 7 31.218 24.321 4.240 1.00 1.00 C HETATM 121 CG DNE A 7 29.697 24.130 4.306 1.00 1.00 C HETATM 122 CD DNE A 7 29.002 25.054 3.302 1.00 1.00 C HETATM 123 CE DNE A 7 27.490 24.821 3.324 1.00 1.00 C HETATM 0 HG3 DNE A 7 29.444 23.092 4.091 1.00 1.00 H new HETATM 0 HG2 DNE A 7 29.340 24.343 5.314 1.00 1.00 H new HETATM 0 HE3 DNE A 7 27.278 23.785 3.060 1.00 1.00 H new HETATM 0 HE2 DNE A 7 27.105 25.027 4.323 1.00 1.00 H new HETATM 0 HE1 DNE A 7 27.009 25.485 2.605 1.00 1.00 H new HETATM 0 HD3 DNE A 7 29.220 26.094 3.544 1.00 1.00 H new HETATM 0 HD2 DNE A 7 29.390 24.871 2.300 1.00 1.00 H new HETATM 0 HB3 DNE A 7 31.459 25.366 4.434 1.00 1.00 H new HETATM 0 HB2 DNE A 7 31.566 24.095 3.232 1.00 1.00 H new HETATM 0 HA DNE A 7 31.693 23.747 6.255 1.00 1.00 H new HETATM 135 N NLE A 8 34.222 22.498 5.324 1.00 1.00 N HETATM 136 CA NLE A 8 35.642 22.350 5.040 1.00 1.00 C HETATM 137 C NLE A 8 35.779 21.072 4.201 1.00 1.00 C HETATM 138 O NLE A 8 35.023 20.131 4.443 1.00 1.00 O HETATM 139 CB NLE A 8 36.430 22.246 6.353 1.00 1.00 C HETATM 140 CG NLE A 8 36.408 23.574 7.118 1.00 1.00 C HETATM 141 CD NLE A 8 37.138 23.428 8.457 1.00 1.00 C HETATM 142 CE NLE A 8 37.093 24.744 9.235 1.00 1.00 C HETATM 0 HG3 NLE A 8 36.881 24.353 6.521 1.00 1.00 H new HETATM 0 HG2 NLE A 8 35.378 23.886 7.290 1.00 1.00 H new HETATM 0 HE3 NLE A 8 37.575 25.528 8.652 1.00 1.00 H new HETATM 0 HE2 NLE A 8 36.056 25.019 9.425 1.00 1.00 H new HETATM 0 HE1 NLE A 8 37.616 24.624 10.184 1.00 1.00 H new HETATM 0 HD3 NLE A 8 36.677 22.635 9.045 1.00 1.00 H new HETATM 0 HD2 NLE A 8 38.174 23.136 8.284 1.00 1.00 H new HETATM 0 HB3 NLE A 8 36.004 21.458 6.974 1.00 1.00 H new HETATM 0 HB2 NLE A 8 37.461 21.963 6.140 1.00 1.00 H new HETATM 0 HA NLE A 8 36.042 23.207 4.499 1.00 1.00 H new HETATM 154 C1 DNM A 9 37.735 22.028 3.029 1.00 1.00 C HETATM 155 N DNM A 9 36.704 21.006 3.225 1.00 1.00 N HETATM 156 CA DNM A 9 36.644 19.939 2.217 1.00 1.00 C HETATM 157 C DNM A 9 35.287 19.959 1.493 1.00 1.00 C HETATM 158 O DNM A 9 34.994 20.913 0.772 1.00 1.00 O HETATM 159 CB DNM A 9 37.035 18.571 2.812 1.00 1.00 C HETATM 160 CG DNM A 9 38.446 18.606 3.419 1.00 1.00 C HETATM 161 CD DNM A 9 38.833 17.267 4.060 1.00 1.00 C HETATM 162 CE DNM A 9 38.126 17.043 5.402 1.00 1.00 C HETATM 0 HGA DNM A 9 39.168 18.857 2.642 1.00 1.00 H new HETATM 0 HG DNM A 9 38.498 19.395 4.169 1.00 1.00 H new HETATM 0 HEB DNM A 9 38.397 17.841 6.094 1.00 1.00 H new HETATM 0 HEA DNM A 9 37.047 17.046 5.250 1.00 1.00 H new HETATM 0 HE DNM A 9 38.431 16.083 5.818 1.00 1.00 H new HETATM 0 HDA DNM A 9 39.912 17.236 4.210 1.00 1.00 H new HETATM 0 HD DNM A 9 38.582 16.454 3.379 1.00 1.00 H new HETATM 0 HBA DNM A 9 36.314 18.287 3.579 1.00 1.00 H new HETATM 0 HB DNM A 9 36.991 17.808 2.035 1.00 1.00 H new HETATM 0 HA DNM A 9 37.394 20.128 1.449 1.00 1.00 H new HETATM 0 H1B DNM A 9 38.718 21.558 3.032 1.00 1.00 H new HETATM 0 H1A DNM A 9 37.575 22.528 2.074 1.00 1.00 H new HETATM 0 H1 DNM A 9 37.680 22.760 3.835 1.00 1.00 H new HETATM 176 N NLE A 10 34.445 18.937 1.653 1.00 1.00 N HETATM 177 CA NLE A 10 33.129 18.948 1.025 1.00 1.00 C HETATM 178 C NLE A 10 32.293 20.111 1.580 1.00 1.00 C HETATM 179 O NLE A 10 32.571 20.662 2.649 1.00 1.00 O HETATM 180 CB NLE A 10 32.420 17.591 1.154 1.00 1.00 C HETATM 181 CG NLE A 10 33.301 16.387 0.788 1.00 1.00 C HETATM 182 CD NLE A 10 33.808 16.452 -0.657 1.00 1.00 C HETATM 183 CE NLE A 10 34.570 15.173 -1.009 1.00 1.00 C HETATM 0 HG3 NLE A 10 34.152 16.343 1.467 1.00 1.00 H new HETATM 0 HG2 NLE A 10 32.733 15.468 0.930 1.00 1.00 H new HETATM 0 HE3 NLE A 10 35.421 15.060 -0.338 1.00 1.00 H new HETATM 0 HE2 NLE A 10 33.908 14.314 -0.902 1.00 1.00 H new HETATM 0 HE1 NLE A 10 34.925 15.232 -2.038 1.00 1.00 H new HETATM 0 HD3 NLE A 10 32.968 16.583 -1.339 1.00 1.00 H new HETATM 0 HD2 NLE A 10 34.458 17.318 -0.783 1.00 1.00 H new HETATM 0 HB3 NLE A 10 32.069 17.473 2.179 1.00 1.00 H new HETATM 0 HB2 NLE A 10 31.538 17.591 0.513 1.00 1.00 H new HETATM 0 HA NLE A 10 33.255 19.111 -0.045 1.00 1.00 H new HETATM 195 N DNE A 11 31.283 20.539 0.824 1.00 1.00 N HETATM 196 CA DNE A 11 30.545 21.757 1.130 1.00 1.00 C HETATM 197 C DNE A 11 31.348 22.954 0.605 1.00 1.00 C HETATM 198 O DNE A 11 30.844 23.746 -0.185 1.00 1.00 O HETATM 199 CB DNE A 11 29.139 21.680 0.518 1.00 1.00 C HETATM 200 CG DNE A 11 28.359 20.480 1.074 1.00 1.00 C HETATM 201 CD DNE A 11 26.874 20.528 0.696 1.00 1.00 C HETATM 202 CE DNE A 11 26.654 20.434 -0.817 1.00 1.00 C HETATM 0 HG3 DNE A 11 28.798 19.557 0.696 1.00 1.00 H new HETATM 0 HG2 DNE A 11 28.455 20.458 2.160 1.00 1.00 H new HETATM 0 HE3 DNE A 11 27.154 21.268 -1.310 1.00 1.00 H new HETATM 0 HE2 DNE A 11 27.065 19.495 -1.187 1.00 1.00 H new HETATM 0 HE1 DNE A 11 25.586 20.472 -1.032 1.00 1.00 H new HETATM 0 HD3 DNE A 11 26.350 19.709 1.188 1.00 1.00 H new HETATM 0 HD2 DNE A 11 26.437 21.455 1.067 1.00 1.00 H new HETATM 0 HB3 DNE A 11 28.596 22.601 0.730 1.00 1.00 H new HETATM 0 HB2 DNE A 11 29.215 21.598 -0.566 1.00 1.00 H new HETATM 0 HA DNE A 11 30.416 21.877 2.206 1.00 1.00 H new HETATM 214 N NLE A 12 32.612 23.074 1.031 1.00 1.00 N HETATM 215 CA NLE A 12 33.504 24.120 0.544 1.00 1.00 C HETATM 216 C NLE A 12 33.805 23.875 -0.935 1.00 1.00 C HETATM 217 O NLE A 12 33.695 24.796 -1.740 1.00 1.00 O HETATM 218 OXT NLE A 12 34.189 22.607 -1.254 1.00 1.00 O HETATM 219 CB NLE A 12 34.792 24.139 1.382 1.00 1.00 C HETATM 220 CG NLE A 12 35.725 25.318 1.084 1.00 1.00 C HETATM 221 CD NLE A 12 35.156 26.648 1.593 1.00 1.00 C HETATM 222 CE NLE A 12 36.182 27.768 1.409 1.00 1.00 C HETATM 0 HXT NLE A 12 34.462 22.133 -0.441 1.00 1.00 H new HETATM 0 HG3 NLE A 12 36.695 25.138 1.548 1.00 1.00 H new HETATM 0 HG2 NLE A 12 35.893 25.384 0.009 1.00 1.00 H new HETATM 0 HE3 NLE A 12 37.086 27.529 1.970 1.00 1.00 H new HETATM 0 HE2 NLE A 12 36.427 27.867 0.351 1.00 1.00 H new HETATM 0 HE1 NLE A 12 35.765 28.707 1.774 1.00 1.00 H new HETATM 0 HD3 NLE A 12 34.241 26.891 1.052 1.00 1.00 H new HETATM 0 HD2 NLE A 12 34.890 26.558 2.646 1.00 1.00 H new HETATM 0 HB3 NLE A 12 34.523 24.162 2.438 1.00 1.00 H new HETATM 0 HB2 NLE A 12 35.335 23.210 1.212 1.00 1.00 H new HETATM 0 HA NLE A 12 33.027 25.095 0.643 1.00 1.00 H new TER 235 NLE A 12