USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 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+ 142:sc= -0.0355 (180deg=-0.195) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.841 2.585 11.050 1.00 0.00 N ATOM 2 CA ILE A 1 13.169 2.417 10.363 1.00 0.00 C ATOM 3 C ILE A 1 14.069 1.440 11.085 1.00 0.00 C ATOM 4 O ILE A 1 14.618 1.716 12.132 1.00 0.00 O ATOM 5 CB ILE A 1 13.831 3.726 9.933 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.047 4.799 11.026 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.019 4.293 8.752 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.384 4.709 11.768 1.00 0.00 C ATOM 0 H1 ILE A 1 11.545 3.580 10.994 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.131 1.985 10.584 1.00 0.00 H new ATOM 0 H3 ILE A 1 11.929 2.306 12.048 1.00 0.00 H new ATOM 0 HA ILE A 1 12.955 1.944 9.404 1.00 0.00 H new ATOM 0 HB ILE A 1 14.854 3.470 9.657 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.970 5.784 10.567 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.239 4.722 11.754 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.466 5.230 8.420 1.00 0.00 H new ATOM 0 HG22 ILE A 1 13.024 3.577 7.930 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.992 4.473 9.070 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.441 5.503 12.513 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.461 3.741 12.263 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.203 4.820 11.057 1.00 0.00 H new ATOM 22 N LEU A 2 14.212 0.207 10.548 1.00 0.00 N ATOM 23 CA LEU A 2 15.114 -0.775 11.111 1.00 0.00 C ATOM 24 C LEU A 2 16.283 -0.992 10.164 1.00 0.00 C ATOM 25 O LEU A 2 17.432 -1.073 10.594 1.00 0.00 O ATOM 26 CB LEU A 2 14.383 -2.109 11.381 1.00 0.00 C ATOM 27 CG LEU A 2 13.424 -2.052 12.603 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.018 -1.543 12.250 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.301 -3.437 13.259 1.00 0.00 C ATOM 0 H LEU A 2 13.705 -0.114 9.724 1.00 0.00 H new ATOM 0 HA LEU A 2 15.487 -0.402 12.065 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.814 -2.388 10.495 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.122 -2.893 11.545 1.00 0.00 H new ATOM 0 HG LEU A 2 13.869 -1.339 13.296 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.400 -1.528 13.148 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.088 -0.535 11.841 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.567 -2.204 11.510 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.626 -3.377 14.112 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.907 -4.149 12.534 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.283 -3.768 13.596 1.00 0.00 H new ATOM 41 N GLY A 3 16.051 -0.961 8.831 1.00 0.00 N ATOM 42 CA GLY A 3 17.112 -1.220 7.855 1.00 0.00 C ATOM 43 C GLY A 3 18.105 -0.099 7.702 1.00 0.00 C ATOM 44 O GLY A 3 19.182 -0.267 7.133 1.00 0.00 O ATOM 0 H GLY A 3 15.141 -0.759 8.418 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.646 -2.124 8.148 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.656 -1.420 6.885 1.00 0.00 H new ATOM 48 N THR A 4 17.803 1.092 8.258 1.00 0.00 N ATOM 49 CA THR A 4 18.716 2.235 8.214 1.00 0.00 C ATOM 50 C THR A 4 19.862 2.079 9.197 1.00 0.00 C ATOM 51 O THR A 4 21.023 2.187 8.831 1.00 0.00 O ATOM 52 CB THR A 4 18.013 3.554 8.525 1.00 0.00 C ATOM 53 OG1 THR A 4 16.926 3.743 7.622 1.00 0.00 O ATOM 54 CG2 THR A 4 18.936 4.752 8.299 1.00 0.00 C ATOM 0 H THR A 4 16.926 1.280 8.744 1.00 0.00 H new ATOM 0 HA THR A 4 19.097 2.258 7.193 1.00 0.00 H new ATOM 0 HB THR A 4 17.694 3.499 9.566 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.476 4.589 7.825 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.400 5.673 8.531 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.808 4.667 8.947 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.258 4.772 7.258 1.00 0.00 H new ATOM 62 N ILE A 5 19.559 1.758 10.473 1.00 0.00 N ATOM 63 CA ILE A 5 20.554 1.652 11.543 1.00 0.00 C ATOM 64 C ILE A 5 21.325 0.349 11.383 1.00 0.00 C ATOM 65 O ILE A 5 22.525 0.274 11.643 1.00 0.00 O ATOM 66 CB ILE A 5 19.903 1.789 12.926 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.973 3.037 13.017 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.994 1.904 14.011 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.820 2.815 14.005 1.00 0.00 C ATOM 0 H ILE A 5 18.607 1.565 10.784 1.00 0.00 H new ATOM 0 HA ILE A 5 21.263 2.476 11.465 1.00 0.00 H new ATOM 0 HB ILE A 5 19.296 0.897 13.084 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.556 3.904 13.328 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.568 3.262 12.030 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.525 2.001 14.990 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.619 1.011 13.995 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.610 2.781 13.816 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.194 3.707 14.040 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.221 1.964 13.680 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.224 2.616 14.997 1.00 0.00 H new ATOM 81 N LEU A 6 20.655 -0.706 10.866 1.00 0.00 N ATOM 82 CA LEU A 6 21.287 -1.947 10.463 1.00 0.00 C ATOM 83 C LEU A 6 22.263 -1.823 9.306 1.00 0.00 C ATOM 84 O LEU A 6 23.274 -2.508 9.281 1.00 0.00 O ATOM 85 CB LEU A 6 20.206 -3.013 10.144 1.00 0.00 C ATOM 86 CG LEU A 6 19.953 -3.986 11.318 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.511 -4.509 11.302 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.952 -5.152 11.306 1.00 0.00 C ATOM 0 H LEU A 6 19.645 -0.702 10.722 1.00 0.00 H new ATOM 0 HA LEU A 6 21.893 -2.256 11.315 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.273 -2.511 9.888 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.513 -3.583 9.267 1.00 0.00 H new ATOM 0 HG LEU A 6 20.102 -3.427 12.242 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.362 -5.191 12.139 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.819 -3.671 11.389 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.326 -5.037 10.366 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.745 -5.817 12.145 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.854 -5.705 10.372 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.966 -4.763 11.393 1.00 0.00 H new ATOM 100 N GLY A 7 21.986 -0.984 8.281 1.00 0.00 N ATOM 101 CA GLY A 7 22.881 -0.851 7.124 1.00 0.00 C ATOM 102 C GLY A 7 24.117 -0.034 7.410 1.00 0.00 C ATOM 103 O GLY A 7 25.195 -0.330 6.905 1.00 0.00 O ATOM 0 H GLY A 7 21.154 -0.396 8.238 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.181 -1.844 6.791 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.333 -0.391 6.302 1.00 0.00 H new ATOM 107 N LEU A 8 23.986 0.997 8.253 1.00 0.00 N ATOM 108 CA LEU A 8 25.080 1.875 8.637 1.00 0.00 C ATOM 109 C LEU A 8 26.186 1.192 9.403 1.00 0.00 C ATOM 110 O LEU A 8 27.351 1.547 9.291 1.00 0.00 O ATOM 111 CB LEU A 8 24.526 3.030 9.503 1.00 0.00 C ATOM 112 CG LEU A 8 23.696 4.016 8.681 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.777 4.816 9.614 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.638 4.898 7.834 1.00 0.00 C ATOM 0 H LEU A 8 23.098 1.243 8.691 1.00 0.00 H new ATOM 0 HA LEU A 8 25.518 2.234 7.705 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.912 2.620 10.305 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.354 3.559 9.975 1.00 0.00 H new ATOM 0 HG LEU A 8 23.046 3.491 7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.186 5.519 9.027 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.111 4.133 10.142 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.381 5.365 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.048 5.602 7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.310 5.449 8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.222 4.267 7.164 1.00 0.00 H new ATOM 126 N LEU A 9 25.826 0.187 10.207 1.00 0.00 N ATOM 127 CA LEU A 9 26.772 -0.506 11.052 1.00 0.00 C ATOM 128 C LEU A 9 27.593 -1.554 10.295 1.00 0.00 C ATOM 129 O LEU A 9 28.608 -2.056 10.775 1.00 0.00 O ATOM 130 CB LEU A 9 25.955 -1.189 12.175 1.00 0.00 C ATOM 131 CG LEU A 9 26.749 -1.343 13.475 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.794 -0.001 14.230 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.151 -2.439 14.350 1.00 0.00 C ATOM 0 H LEU A 9 24.870 -0.160 10.282 1.00 0.00 H new ATOM 0 HA LEU A 9 27.491 0.213 11.445 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.056 -0.605 12.371 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.629 -2.172 11.835 1.00 0.00 H new ATOM 0 HG LEU A 9 27.769 -1.636 13.226 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.361 -0.122 15.153 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.274 0.752 13.605 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.779 0.317 14.467 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.732 -2.530 15.268 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.120 -2.185 14.597 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.173 -3.387 13.812 1.00 0.00 H new ATOM 145 N LYS A 10 27.156 -1.904 9.071 1.00 0.00 N ATOM 146 CA LYS A 10 27.768 -2.946 8.272 1.00 0.00 C ATOM 147 C LYS A 10 28.676 -2.390 7.193 1.00 0.00 C ATOM 148 O LYS A 10 29.253 -3.152 6.417 1.00 0.00 O ATOM 149 CB LYS A 10 26.654 -3.742 7.556 1.00 0.00 C ATOM 150 CG LYS A 10 25.751 -4.542 8.501 1.00 0.00 C ATOM 151 CD LYS A 10 24.554 -5.111 7.718 1.00 0.00 C ATOM 152 CE LYS A 10 23.498 -5.704 8.626 1.00 0.00 C ATOM 153 NZ LYS A 10 22.443 -6.332 7.806 1.00 0.00 N ATOM 0 H LYS A 10 26.359 -1.458 8.617 1.00 0.00 H new ATOM 0 HA LYS A 10 28.358 -3.565 8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.038 -3.049 6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.113 -4.427 6.843 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.316 -5.353 8.960 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.398 -3.903 9.310 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.108 -4.319 7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.907 -5.877 7.027 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.947 -6.443 9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.068 -4.927 9.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.716 -6.740 8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.009 -5.615 7.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.860 -7.084 7.221 1.00 0.00 H new ATOM 167 N GLY A 11 28.806 -1.060 7.099 1.00 0.00 N ATOM 168 CA GLY A 11 29.652 -0.393 6.097 1.00 0.00 C ATOM 169 C GLY A 11 30.848 0.281 6.677 1.00 0.00 C ATOM 170 O GLY A 11 31.469 1.113 6.009 1.00 0.00 O ATOM 0 H GLY A 11 28.324 -0.411 7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.981 -1.129 5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.054 0.345 5.562 1.00 0.00 H new ATOM 174 N LEU A 12 31.164 -0.011 7.948 1.00 0.00 N ATOM 175 CA LEU A 12 32.148 0.715 8.705 1.00 0.00 C ATOM 176 C LEU A 12 33.420 -0.118 9.016 1.00 0.00 C ATOM 177 O LEU A 12 33.560 -1.296 8.628 1.00 0.00 O ATOM 178 CB LEU A 12 31.522 1.231 10.028 1.00 0.00 C ATOM 179 CG LEU A 12 30.584 2.442 9.860 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.890 2.767 11.197 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.278 3.699 9.321 1.00 0.00 C ATOM 0 H LEU A 12 30.727 -0.771 8.469 1.00 0.00 H new ATOM 0 HA LEU A 12 32.464 1.552 8.083 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.965 0.418 10.493 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.325 1.501 10.714 1.00 0.00 H new ATOM 0 HG LEU A 12 29.850 2.148 9.109 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.230 3.624 11.065 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.306 1.906 11.523 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.642 3.001 11.950 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.551 4.506 9.231 1.00 0.00 H new ATOM 0 HD22 LEU A 12 32.071 3.999 10.006 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.707 3.486 8.342 1.00 0.00 H new HETATM 193 N NH2 A 13 34.451 0.594 9.785 1.00 0.00 N TER 196 NH2 A 13