USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 74:sc= 0.984 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.731 1.393 -0.368 1.00 0.00 N ATOM 11 CA LEU A 2 -11.058 0.099 -0.440 1.00 0.00 C ATOM 12 C LEU A 2 -9.676 0.251 -1.050 1.00 0.00 C ATOM 13 O LEU A 2 -8.684 0.397 -0.336 1.00 0.00 O ATOM 14 CB LEU A 2 -11.891 -0.874 -1.286 1.00 0.00 C ATOM 15 CG LEU A 2 -11.265 -2.282 -1.265 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.344 -3.318 -1.586 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.141 -2.396 -2.311 1.00 0.00 C ATOM 0 HA LEU A 2 -10.954 -0.295 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.910 -0.917 -0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.952 -0.512 -2.312 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.846 -2.460 -0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.906 -4.316 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.137 -3.260 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.759 -3.117 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.714 -3.398 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.548 -2.207 -3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.364 -1.663 -2.092 1.00 0.00 H new ATOM 29 N PHE A 3 -9.614 0.207 -2.372 1.00 0.00 N ATOM 30 CA PHE A 3 -8.345 0.332 -3.061 1.00 0.00 C ATOM 31 C PHE A 3 -7.599 1.559 -2.562 1.00 0.00 C ATOM 32 O PHE A 3 -6.419 1.486 -2.230 1.00 0.00 O ATOM 33 CB PHE A 3 -8.575 0.422 -4.573 1.00 0.00 C ATOM 34 CG PHE A 3 -8.440 -0.956 -5.180 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.189 -1.580 -5.216 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.562 -1.606 -5.709 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.056 -2.853 -5.780 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.430 -2.881 -6.273 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.176 -3.504 -6.310 1.00 0.00 C ATOM 0 H PHE A 3 -10.422 0.087 -2.983 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.740 -0.550 -2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.566 0.827 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.852 1.103 -5.023 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.324 -1.078 -4.808 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.528 -1.124 -5.682 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.089 -3.334 -5.807 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.295 -3.384 -6.679 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.073 -4.486 -6.747 1.00 0.00 H new ATOM 49 N ASP A 4 -8.295 2.685 -2.500 1.00 0.00 N ATOM 50 CA ASP A 4 -7.677 3.916 -2.028 1.00 0.00 C ATOM 51 C ASP A 4 -6.815 3.633 -0.803 1.00 0.00 C ATOM 52 O ASP A 4 -5.741 4.214 -0.640 1.00 0.00 O ATOM 53 CB ASP A 4 -8.750 4.948 -1.681 1.00 0.00 C ATOM 54 CG ASP A 4 -8.097 6.232 -1.182 1.00 0.00 C ATOM 55 OD1 ASP A 4 -7.560 6.214 -0.087 1.00 0.00 O ATOM 56 OD2 ASP A 4 -8.145 7.216 -1.903 1.00 0.00 O ATOM 0 H ASP A 4 -9.276 2.772 -2.767 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.047 4.316 -2.822 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.361 5.158 -2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.417 4.549 -0.917 1.00 0.00 H new ATOM 61 N LYS A 5 -7.281 2.722 0.047 1.00 0.00 N ATOM 62 CA LYS A 5 -6.529 2.357 1.243 1.00 0.00 C ATOM 63 C LYS A 5 -5.479 1.315 0.879 1.00 0.00 C ATOM 64 O LYS A 5 -4.478 1.148 1.575 1.00 0.00 O ATOM 65 CB LYS A 5 -7.479 1.800 2.313 1.00 0.00 C ATOM 66 CG LYS A 5 -7.861 2.909 3.303 1.00 0.00 C ATOM 67 CD LYS A 5 -6.754 3.074 4.355 1.00 0.00 C ATOM 68 CE LYS A 5 -6.978 2.088 5.507 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.938 2.678 6.484 1.00 0.00 N ATOM 0 H LYS A 5 -8.166 2.228 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.035 3.242 1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.375 1.397 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.000 0.977 2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.012 3.848 2.770 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.805 2.664 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.779 2.900 3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.750 4.096 4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.367 1.145 5.123 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.031 1.866 5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.091 2.010 7.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.550 3.567 6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.843 2.869 6.009 1.00 0.00 H new ATOM 83 N LEU A 6 -5.720 0.628 -0.230 1.00 0.00 N ATOM 84 CA LEU A 6 -4.804 -0.393 -0.716 1.00 0.00 C ATOM 85 C LEU A 6 -3.687 0.257 -1.523 1.00 0.00 C ATOM 86 O LEU A 6 -2.515 -0.091 -1.378 1.00 0.00 O ATOM 87 CB LEU A 6 -5.572 -1.383 -1.599 1.00 0.00 C ATOM 88 CG LEU A 6 -4.830 -2.723 -1.694 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.845 -3.845 -1.927 1.00 0.00 C ATOM 90 CD2 LEU A 6 -3.847 -2.687 -2.869 1.00 0.00 C ATOM 0 H LEU A 6 -6.547 0.761 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.368 -0.922 0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.569 -1.543 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.701 -0.963 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.284 -2.900 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.323 -4.799 -1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.550 -3.876 -1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.385 -3.660 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.322 -3.640 -2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.394 -2.510 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.125 -1.885 -2.715 1.00 0.00 H new ATOM 102 N LYS A 7 -4.062 1.213 -2.369 1.00 0.00 N ATOM 103 CA LYS A 7 -3.087 1.915 -3.191 1.00 0.00 C ATOM 104 C LYS A 7 -2.159 2.733 -2.302 1.00 0.00 C ATOM 105 O LYS A 7 -1.043 3.071 -2.693 1.00 0.00 O ATOM 106 CB LYS A 7 -3.786 2.849 -4.188 1.00 0.00 C ATOM 107 CG LYS A 7 -4.959 2.130 -4.869 1.00 0.00 C ATOM 108 CD LYS A 7 -4.443 1.210 -5.981 1.00 0.00 C ATOM 109 CE LYS A 7 -4.282 2.002 -7.283 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.604 2.113 -7.963 1.00 0.00 N ATOM 0 H LYS A 7 -5.027 1.516 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.511 1.175 -3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.148 3.737 -3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.073 3.187 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.514 1.548 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.652 2.862 -5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.487 0.775 -5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.137 0.383 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.886 2.995 -7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.565 1.506 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.496 2.650 -8.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.965 1.162 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.275 2.605 -7.339 1.00 0.00 H new ATOM 124 N SER A 8 -2.637 3.050 -1.104 1.00 0.00 N ATOM 125 CA SER A 8 -1.850 3.834 -0.158 1.00 0.00 C ATOM 126 C SER A 8 -0.833 2.950 0.559 1.00 0.00 C ATOM 127 O SER A 8 0.251 3.406 0.923 1.00 0.00 O ATOM 128 CB SER A 8 -2.772 4.488 0.871 1.00 0.00 C ATOM 129 OG SER A 8 -2.043 5.470 1.596 1.00 0.00 O ATOM 0 H SER A 8 -3.560 2.778 -0.766 1.00 0.00 H new ATOM 0 HA SER A 8 -1.316 4.606 -0.712 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.626 4.947 0.372 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.168 3.735 1.553 1.00 0.00 H new ATOM 0 HG SER A 8 -2.631 5.893 2.256 1.00 0.00 H new ATOM 135 N LEU A 9 -1.191 1.686 0.761 1.00 0.00 N ATOM 136 CA LEU A 9 -0.300 0.750 1.438 1.00 0.00 C ATOM 137 C LEU A 9 0.833 0.324 0.511 1.00 0.00 C ATOM 138 O LEU A 9 1.975 0.162 0.943 1.00 0.00 O ATOM 139 CB LEU A 9 -1.085 -0.485 1.894 1.00 0.00 C ATOM 140 CG LEU A 9 -1.918 -0.144 3.139 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.113 -1.095 3.231 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.058 -0.295 4.399 1.00 0.00 C ATOM 0 H LEU A 9 -2.084 1.289 0.469 1.00 0.00 H new ATOM 0 HA LEU A 9 0.127 1.248 2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.738 -0.828 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.398 -1.301 2.118 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.270 0.885 3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.704 -0.853 4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.732 -0.989 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.756 -2.122 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.655 -0.052 5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.702 -1.322 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.205 0.381 4.341 1.00 0.00 H new ATOM 154 N VAL A 10 0.510 0.141 -0.763 1.00 0.00 N ATOM 155 CA VAL A 10 1.509 -0.270 -1.744 1.00 0.00 C ATOM 156 C VAL A 10 2.337 0.928 -2.195 1.00 0.00 C ATOM 157 O VAL A 10 3.451 0.774 -2.698 1.00 0.00 O ATOM 158 CB VAL A 10 0.821 -0.909 -2.953 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.156 0.177 -3.805 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.859 -1.653 -3.796 1.00 0.00 C ATOM 0 H VAL A 10 -0.429 0.269 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 10 2.172 -1.000 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 10 0.062 -1.610 -2.606 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.332 -0.283 -4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.586 0.706 -3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.912 0.882 -4.151 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.370 -2.108 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.619 -0.951 -4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.328 -2.430 -3.193 1.00 0.00 H new ATOM 170 N SER A 11 1.787 2.121 -2.008 1.00 0.00 N ATOM 171 CA SER A 11 2.481 3.344 -2.397 1.00 0.00 C ATOM 172 C SER A 11 3.627 3.636 -1.434 1.00 0.00 C ATOM 173 O SER A 11 3.800 4.769 -0.985 1.00 0.00 O ATOM 174 CB SER A 11 1.504 4.520 -2.406 1.00 0.00 C ATOM 175 OG SER A 11 0.676 4.433 -3.559 1.00 0.00 O ATOM 0 H SER A 11 0.868 2.269 -1.592 1.00 0.00 H new ATOM 0 HA SER A 11 2.889 3.207 -3.398 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.893 4.507 -1.503 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.051 5.463 -2.407 1.00 0.00 H new ATOM 0 HG SER A 11 0.021 3.714 -3.438 1.00 0.00 H new