USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 hydrogens (2 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 Single : A 1 ILE N :NH3+ 172:sc= -0.185 (180deg=-0.4) USER MOD Single : A 4 THR OG1 : rot -160:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= -1.06 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.274 2.904 9.943 1.00 0.00 N ATOM 2 CA ILE A 1 13.685 2.646 9.530 1.00 0.00 C ATOM 3 C ILE A 1 14.315 1.527 10.336 1.00 0.00 C ATOM 4 O ILE A 1 14.483 1.653 11.546 1.00 0.00 O ATOM 5 CB ILE A 1 14.537 3.935 9.576 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.317 4.911 10.766 1.00 0.00 C ATOM 7 CG2 ILE A 1 14.331 4.682 8.245 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.185 4.650 12.015 1.00 0.00 C ATOM 0 H1 ILE A 1 11.924 3.760 9.467 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.681 2.092 9.677 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.233 3.040 10.973 1.00 0.00 H new ATOM 0 HA ILE A 1 13.658 2.313 8.492 1.00 0.00 H new ATOM 0 HB ILE A 1 15.559 3.590 9.735 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.508 5.927 10.419 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.268 4.866 11.059 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.921 5.599 8.247 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.650 4.047 7.418 1.00 0.00 H new ATOM 0 HG23 ILE A 1 13.276 4.930 8.126 1.00 0.00 H new ATOM 0 HD11 ILE A 1 14.950 5.388 12.782 1.00 0.00 H new ATOM 0 HD12 ILE A 1 14.980 3.650 12.398 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.239 4.727 11.748 1.00 0.00 H new ATOM 22 N LEU A 2 14.656 0.388 9.705 1.00 0.00 N ATOM 23 CA LEU A 2 15.314 -0.690 10.435 1.00 0.00 C ATOM 24 C LEU A 2 16.630 -1.042 9.792 1.00 0.00 C ATOM 25 O LEU A 2 17.657 -1.198 10.454 1.00 0.00 O ATOM 26 CB LEU A 2 14.371 -1.919 10.533 1.00 0.00 C ATOM 27 CG LEU A 2 13.870 -2.506 9.191 1.00 0.00 C ATOM 28 CD1 LEU A 2 14.675 -3.749 8.765 1.00 0.00 C ATOM 29 CD2 LEU A 2 12.379 -2.851 9.288 1.00 0.00 C ATOM 0 H LEU A 2 14.489 0.201 8.716 1.00 0.00 H new ATOM 0 HA LEU A 2 15.531 -0.354 11.449 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.891 -2.707 11.079 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.503 -1.638 11.129 1.00 0.00 H new ATOM 0 HG LEU A 2 14.018 -1.743 8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.288 -4.126 7.818 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.725 -3.480 8.646 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.583 -4.522 9.528 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.038 -3.263 8.338 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.226 -3.586 10.078 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.811 -1.949 9.517 1.00 0.00 H new ATOM 41 N GLY A 3 16.676 -1.061 8.441 1.00 0.00 N ATOM 42 CA GLY A 3 17.893 -1.369 7.681 1.00 0.00 C ATOM 43 C GLY A 3 18.838 -0.221 7.642 1.00 0.00 C ATOM 44 O GLY A 3 19.949 -0.330 7.137 1.00 0.00 O ATOM 0 H GLY A 3 15.866 -0.862 7.853 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.389 -2.231 8.127 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.622 -1.649 6.663 1.00 0.00 H new ATOM 48 N THR A 4 18.433 0.931 8.188 1.00 0.00 N ATOM 49 CA THR A 4 19.276 2.099 8.322 1.00 0.00 C ATOM 50 C THR A 4 20.244 1.956 9.470 1.00 0.00 C ATOM 51 O THR A 4 21.446 2.000 9.266 1.00 0.00 O ATOM 52 CB THR A 4 18.466 3.365 8.566 1.00 0.00 C ATOM 53 OG1 THR A 4 17.341 3.386 7.704 1.00 0.00 O ATOM 54 CG2 THR A 4 19.283 4.620 8.288 1.00 0.00 C ATOM 0 H THR A 4 17.490 1.069 8.553 1.00 0.00 H new ATOM 0 HA THR A 4 19.815 2.180 7.378 1.00 0.00 H new ATOM 0 HB THR A 4 18.164 3.357 9.613 1.00 0.00 H new ATOM 0 HG1 THR A 4 17.007 4.304 7.624 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.670 5.502 8.474 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.154 4.639 8.943 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.610 4.618 7.248 1.00 0.00 H new ATOM 62 N ILE A 5 19.769 1.688 10.703 1.00 0.00 N ATOM 63 CA ILE A 5 20.614 1.558 11.892 1.00 0.00 C ATOM 64 C ILE A 5 21.495 0.308 11.774 1.00 0.00 C ATOM 65 O ILE A 5 22.687 0.325 12.050 1.00 0.00 O ATOM 66 CB ILE A 5 19.801 1.607 13.182 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.897 2.879 13.229 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.737 1.605 14.411 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.631 2.667 14.058 1.00 0.00 C ATOM 0 H ILE A 5 18.776 1.556 10.896 1.00 0.00 H new ATOM 0 HA ILE A 5 21.279 2.420 11.946 1.00 0.00 H new ATOM 0 HB ILE A 5 19.166 0.721 13.205 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.466 3.710 13.646 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.619 3.161 12.213 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.141 1.640 15.323 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.341 0.697 14.407 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.391 2.476 14.372 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.038 3.582 14.058 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.045 1.855 13.627 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.905 2.412 15.082 1.00 0.00 H new ATOM 81 N LEU A 6 20.905 -0.790 11.260 1.00 0.00 N ATOM 82 CA LEU A 6 21.627 -1.992 10.879 1.00 0.00 C ATOM 83 C LEU A 6 22.617 -1.797 9.717 1.00 0.00 C ATOM 84 O LEU A 6 23.678 -2.413 9.682 1.00 0.00 O ATOM 85 CB LEU A 6 20.589 -3.102 10.570 1.00 0.00 C ATOM 86 CG LEU A 6 20.078 -3.790 11.854 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.632 -4.273 11.722 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.978 -4.960 12.280 1.00 0.00 C ATOM 0 H LEU A 6 19.900 -0.854 11.101 1.00 0.00 H new ATOM 0 HA LEU A 6 22.261 -2.281 11.718 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.746 -2.670 10.030 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.039 -3.847 9.914 1.00 0.00 H new ATOM 0 HG LEU A 6 20.112 -3.025 12.630 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.321 -4.749 12.652 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.982 -3.423 11.515 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.561 -4.991 10.905 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.580 -5.414 13.188 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.007 -5.705 11.485 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.986 -4.593 12.470 1.00 0.00 H new ATOM 100 N GLY A 7 22.287 -0.952 8.709 1.00 0.00 N ATOM 101 CA GLY A 7 23.119 -0.704 7.535 1.00 0.00 C ATOM 102 C GLY A 7 24.203 0.327 7.736 1.00 0.00 C ATOM 103 O GLY A 7 25.068 0.500 6.884 1.00 0.00 O ATOM 0 H GLY A 7 21.416 -0.421 8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.581 -1.643 7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.478 -0.382 6.714 1.00 0.00 H new ATOM 107 N LEU A 8 24.201 1.009 8.879 1.00 0.00 N ATOM 108 CA LEU A 8 25.235 1.937 9.296 1.00 0.00 C ATOM 109 C LEU A 8 26.197 1.258 10.236 1.00 0.00 C ATOM 110 O LEU A 8 27.081 1.888 10.807 1.00 0.00 O ATOM 111 CB LEU A 8 24.616 3.070 10.125 1.00 0.00 C ATOM 112 CG LEU A 8 23.795 4.044 9.281 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.735 4.655 10.199 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.709 5.053 8.586 1.00 0.00 C ATOM 0 H LEU A 8 23.448 0.923 9.562 1.00 0.00 H new ATOM 0 HA LEU A 8 25.727 2.299 8.393 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.979 2.641 10.899 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.410 3.617 10.633 1.00 0.00 H new ATOM 0 HG LEU A 8 23.275 3.548 8.461 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.125 5.359 9.633 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.100 3.864 10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.223 5.178 11.021 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.107 5.739 7.989 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.265 5.616 9.335 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.407 4.525 7.937 1.00 0.00 H new ATOM 126 N LEU A 9 26.028 -0.061 10.414 1.00 0.00 N ATOM 127 CA LEU A 9 26.906 -0.856 11.235 1.00 0.00 C ATOM 128 C LEU A 9 27.568 -1.909 10.390 1.00 0.00 C ATOM 129 O LEU A 9 28.760 -2.169 10.461 1.00 0.00 O ATOM 130 CB LEU A 9 26.089 -1.554 12.324 1.00 0.00 C ATOM 131 CG LEU A 9 26.938 -2.449 13.222 1.00 0.00 C ATOM 132 CD1 LEU A 9 28.096 -1.637 13.817 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.065 -3.125 14.276 1.00 0.00 C ATOM 0 H LEU A 9 25.271 -0.593 9.984 1.00 0.00 H new ATOM 0 HA LEU A 9 27.659 -0.208 11.685 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.591 -0.802 12.936 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.308 -2.153 11.857 1.00 0.00 H new ATOM 0 HG LEU A 9 27.384 -3.253 12.637 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.700 -2.280 14.458 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.715 -1.243 13.011 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.697 -0.811 14.405 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.685 -3.760 14.909 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.580 -2.365 14.889 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.306 -3.733 13.784 1.00 0.00 H new ATOM 145 N LYS A 10 26.793 -2.495 9.467 1.00 0.00 N ATOM 146 CA LYS A 10 27.306 -3.443 8.512 1.00 0.00 C ATOM 147 C LYS A 10 27.892 -2.708 7.315 1.00 0.00 C ATOM 148 O LYS A 10 28.421 -3.316 6.395 1.00 0.00 O ATOM 149 CB LYS A 10 26.146 -4.338 8.055 1.00 0.00 C ATOM 150 CG LYS A 10 25.611 -5.203 9.205 1.00 0.00 C ATOM 151 CD LYS A 10 24.216 -5.735 8.905 1.00 0.00 C ATOM 152 CE LYS A 10 23.601 -6.390 10.121 1.00 0.00 C ATOM 153 NZ LYS A 10 22.235 -6.791 9.756 1.00 0.00 N ATOM 0 H LYS A 10 25.793 -2.314 9.375 1.00 0.00 H new ATOM 0 HA LYS A 10 28.092 -4.046 8.967 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.341 -3.718 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.481 -4.981 7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.290 -6.038 9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.587 -4.615 10.123 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.578 -4.918 8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.268 -6.456 8.089 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.187 -7.256 10.429 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.587 -5.699 10.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.814 -7.336 10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.660 -5.943 9.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.263 -7.378 8.898 1.00 0.00 H new ATOM 167 N GLY A 11 27.793 -1.365 7.356 1.00 0.00 N ATOM 168 CA GLY A 11 28.259 -0.440 6.333 1.00 0.00 C ATOM 169 C GLY A 11 29.539 0.314 6.636 1.00 0.00 C ATOM 170 O GLY A 11 29.763 1.359 6.037 1.00 0.00 O ATOM 0 H GLY A 11 27.363 -0.884 8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 28.403 -0.998 5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.470 0.288 6.146 1.00 0.00 H new ATOM 174 N LEU A 12 30.353 -0.151 7.607 1.00 0.00 N ATOM 175 CA LEU A 12 31.440 0.623 8.196 1.00 0.00 C ATOM 176 C LEU A 12 32.921 0.202 7.857 1.00 0.00 C ATOM 177 O LEU A 12 33.242 0.014 6.656 1.00 0.00 O ATOM 178 CB LEU A 12 31.307 0.562 9.730 1.00 0.00 C ATOM 179 CG LEU A 12 30.132 1.310 10.359 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.126 1.046 11.870 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.153 2.825 10.071 1.00 0.00 C ATOM 0 H LEU A 12 30.264 -1.087 8.001 1.00 0.00 H new ATOM 0 HA LEU A 12 31.313 1.610 7.752 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.236 -0.486 10.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.227 0.952 10.165 1.00 0.00 H new ATOM 0 HG LEU A 12 29.216 0.933 9.904 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.291 1.576 12.329 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.021 -0.024 12.052 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.062 1.398 12.305 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.293 3.297 10.545 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.070 3.258 10.469 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.111 2.991 8.995 1.00 0.00 H new HETATM 193 N NH2 A 13 33.899 0.161 8.953 1.00 0.00 N TER 196 NH2 A 13