USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.0357 X(o=0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.366 -0.213 -16.441 1.00 0.00 N ATOM 2 CA GLU A 1 -12.023 0.071 -15.887 1.00 0.00 C ATOM 3 C GLU A 1 -11.495 -1.190 -15.147 1.00 0.00 C ATOM 4 O GLU A 1 -12.119 -1.675 -14.196 1.00 0.00 O ATOM 5 CB GLU A 1 -12.088 1.334 -14.987 1.00 0.00 C ATOM 6 CG GLU A 1 -10.709 1.875 -14.544 1.00 0.00 C ATOM 7 CD GLU A 1 -10.808 3.143 -13.697 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.841 4.253 -14.273 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.849 3.037 -12.451 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.722 0.629 -16.937 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.305 -1.008 -17.109 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.016 -0.460 -15.667 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.312 0.292 -16.683 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.618 2.121 -15.524 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.676 1.102 -14.099 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.189 1.105 -13.975 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.105 2.081 -15.428 1.00 0.00 H new ATOM 17 N LEU A 2 -10.325 -1.692 -15.584 1.00 0.00 N ATOM 18 CA LEU A 2 -9.636 -2.842 -14.941 1.00 0.00 C ATOM 19 C LEU A 2 -8.126 -2.491 -14.808 1.00 0.00 C ATOM 20 O LEU A 2 -7.439 -2.257 -15.808 1.00 0.00 O ATOM 21 CB LEU A 2 -9.886 -4.139 -15.767 1.00 0.00 C ATOM 22 CG LEU A 2 -9.345 -5.468 -15.165 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.056 -5.874 -13.858 1.00 0.00 C ATOM 24 CD2 LEU A 2 -9.448 -6.611 -16.192 1.00 0.00 C ATOM 0 H LEU A 2 -9.826 -1.317 -16.391 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.030 -3.031 -13.943 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.961 -4.246 -15.915 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.440 -4.006 -16.753 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.299 -5.287 -14.919 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.633 -6.808 -13.489 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.917 -5.093 -13.111 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.121 -6.008 -14.049 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.065 -7.531 -15.752 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.491 -6.752 -16.476 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.862 -6.360 -17.076 1.00 0.00 H new ATOM 36 N LEU A 3 -7.625 -2.478 -13.558 1.00 0.00 N ATOM 37 CA LEU A 3 -6.198 -2.183 -13.247 1.00 0.00 C ATOM 38 C LEU A 3 -5.645 -3.112 -12.123 1.00 0.00 C ATOM 39 O LEU A 3 -6.395 -3.696 -11.330 1.00 0.00 O ATOM 40 CB LEU A 3 -5.980 -0.656 -12.993 1.00 0.00 C ATOM 41 CG LEU A 3 -6.761 0.075 -11.857 1.00 0.00 C ATOM 42 CD1 LEU A 3 -6.303 -0.307 -10.434 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.642 1.603 -12.030 1.00 0.00 C ATOM 0 H LEU A 3 -8.190 -2.670 -12.731 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.595 -2.421 -14.124 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.917 -0.510 -12.799 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.208 -0.139 -13.925 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.797 -0.250 -11.954 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.894 0.243 -9.702 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.442 -1.377 -10.282 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.249 -0.057 -10.312 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.191 2.103 -11.232 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.592 1.893 -11.986 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.059 1.894 -12.994 1.00 0.00 H new ATOM 55 N GLU A 4 -4.305 -3.217 -12.062 1.00 0.00 N ATOM 56 CA GLU A 4 -3.577 -3.948 -10.982 1.00 0.00 C ATOM 57 C GLU A 4 -2.781 -3.015 -10.011 1.00 0.00 C ATOM 58 O GLU A 4 -2.730 -3.321 -8.816 1.00 0.00 O ATOM 59 CB GLU A 4 -2.687 -5.042 -11.640 1.00 0.00 C ATOM 60 CG GLU A 4 -1.976 -6.039 -10.692 1.00 0.00 C ATOM 61 CD GLU A 4 -2.910 -6.925 -9.859 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.456 -7.908 -10.406 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.096 -6.643 -8.656 1.00 0.00 O ATOM 0 H GLU A 4 -3.686 -2.800 -12.757 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.312 -4.422 -10.332 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.309 -5.615 -12.328 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.925 -4.543 -12.239 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.326 -6.681 -11.287 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.334 -5.477 -10.014 1.00 0.00 H new ATOM 70 N LEU A 5 -2.146 -1.917 -10.487 1.00 0.00 N ATOM 71 CA LEU A 5 -1.277 -1.044 -9.651 1.00 0.00 C ATOM 72 C LEU A 5 -2.127 -0.212 -8.641 1.00 0.00 C ATOM 73 O LEU A 5 -2.952 0.618 -9.038 1.00 0.00 O ATOM 74 CB LEU A 5 -0.386 -0.105 -10.518 1.00 0.00 C ATOM 75 CG LEU A 5 0.665 -0.768 -11.461 1.00 0.00 C ATOM 76 CD1 LEU A 5 0.093 -1.106 -12.855 1.00 0.00 C ATOM 77 CD2 LEU A 5 1.911 0.125 -11.633 1.00 0.00 C ATOM 0 H LEU A 5 -2.219 -1.610 -11.457 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.612 -1.700 -9.089 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.045 0.511 -11.131 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.145 0.568 -9.845 1.00 0.00 H new ATOM 0 HG LEU A 5 0.946 -1.702 -10.974 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.871 -1.565 -13.466 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.741 -1.800 -12.748 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.255 -0.192 -13.337 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.623 -0.367 -12.296 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.616 1.082 -12.063 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.376 0.292 -10.661 1.00 0.00 H new ATOM 89 N ASP A 6 -1.917 -0.469 -7.337 1.00 0.00 N ATOM 90 CA ASP A 6 -2.765 0.084 -6.245 1.00 0.00 C ATOM 91 C ASP A 6 -2.427 1.580 -5.941 1.00 0.00 C ATOM 92 O ASP A 6 -3.195 2.466 -6.320 1.00 0.00 O ATOM 93 CB ASP A 6 -2.667 -0.909 -5.045 1.00 0.00 C ATOM 94 CG ASP A 6 -3.583 -0.601 -3.855 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.814 -0.788 -3.972 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.072 -0.178 -2.794 1.00 0.00 O ATOM 0 H ASP A 6 -1.159 -1.064 -7.003 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.815 0.147 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.895 -1.912 -5.407 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.636 -0.924 -4.692 1.00 0.00 H new ATOM 101 N LYS A 7 -1.292 1.849 -5.268 1.00 0.00 N ATOM 102 CA LYS A 7 -0.851 3.228 -4.898 1.00 0.00 C ATOM 103 C LYS A 7 0.692 3.383 -4.684 1.00 0.00 C ATOM 104 O LYS A 7 1.221 4.478 -4.885 1.00 0.00 O ATOM 105 CB LYS A 7 -1.626 3.796 -3.666 1.00 0.00 C ATOM 106 CG LYS A 7 -1.456 3.042 -2.321 1.00 0.00 C ATOM 107 CD LYS A 7 -1.944 3.815 -1.082 1.00 0.00 C ATOM 108 CE LYS A 7 -1.671 3.029 0.214 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.051 3.805 1.410 1.00 0.00 N ATOM 0 H LYS A 7 -0.646 1.122 -4.960 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.103 3.824 -5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.315 4.830 -3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.688 3.815 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.997 2.098 -2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.402 2.798 -2.188 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.444 4.783 -1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.012 4.012 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.227 2.092 0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.613 2.771 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.854 3.245 2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.502 4.688 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.066 4.030 1.370 1.00 0.00 H new ATOM 123 N TRP A 8 1.381 2.349 -4.164 1.00 0.00 N ATOM 124 CA TRP A 8 2.518 2.533 -3.226 1.00 0.00 C ATOM 125 C TRP A 8 3.918 2.424 -3.892 1.00 0.00 C ATOM 126 O TRP A 8 4.152 1.658 -4.833 1.00 0.00 O ATOM 127 CB TRP A 8 2.365 1.614 -1.961 1.00 0.00 C ATOM 128 CG TRP A 8 1.682 0.226 -2.032 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.481 -0.093 -1.361 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.039 -0.932 -2.710 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.072 -1.414 -1.604 1.00 0.00 N ATOM 132 CE2 TRP A 8 1.047 -1.914 -2.447 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.138 -1.238 -3.549 1.00 0.00 C ATOM 134 CZ2 TRP A 8 1.144 -3.199 -3.031 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.203 -2.507 -4.130 1.00 0.00 C ATOM 136 CH2 TRP A 8 2.224 -3.473 -3.870 1.00 0.00 C ATOM 0 H TRP A 8 1.173 1.373 -4.375 1.00 0.00 H new ATOM 0 HA TRP A 8 2.468 3.568 -2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.369 1.451 -1.568 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.821 2.194 -1.215 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.060 0.599 -0.733 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.753 -1.893 -1.243 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.910 -0.506 -3.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.397 -3.953 -2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.023 -2.747 -4.791 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.306 -4.448 -4.327 1.00 0.00 H new ATOM 147 N ALA A 9 4.868 3.179 -3.311 1.00 0.00 N ATOM 148 CA ALA A 9 6.316 2.841 -3.354 1.00 0.00 C ATOM 149 C ALA A 9 6.693 1.851 -2.194 1.00 0.00 C ATOM 150 O ALA A 9 5.820 1.343 -1.483 1.00 0.00 O ATOM 151 CB ALA A 9 7.062 4.193 -3.278 1.00 0.00 C ATOM 0 H ALA A 9 4.663 4.037 -2.799 1.00 0.00 H new ATOM 0 HA ALA A 9 6.596 2.314 -4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.137 4.017 -3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.775 4.815 -4.125 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.801 4.701 -2.350 1.00 0.00 H new ATOM 157 N SER A 10 7.998 1.560 -1.997 1.00 0.00 N ATOM 158 CA SER A 10 8.513 0.761 -0.836 1.00 0.00 C ATOM 159 C SER A 10 7.892 -0.670 -0.717 1.00 0.00 C ATOM 160 O SER A 10 6.949 -0.895 0.048 1.00 0.00 O ATOM 161 CB SER A 10 8.437 1.562 0.491 1.00 0.00 C ATOM 162 OG SER A 10 9.204 2.760 0.423 1.00 0.00 O ATOM 0 H SER A 10 8.734 1.868 -2.633 1.00 0.00 H new ATOM 0 HA SER A 10 9.567 0.582 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.398 1.806 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.799 0.943 1.312 1.00 0.00 H new ATOM 0 HG SER A 10 9.134 3.242 1.273 1.00 0.00 H new ATOM 168 N LEU A 11 8.409 -1.619 -1.518 1.00 0.00 N ATOM 169 CA LEU A 11 7.783 -2.958 -1.695 1.00 0.00 C ATOM 170 C LEU A 11 8.111 -3.911 -0.503 1.00 0.00 C ATOM 171 O LEU A 11 9.270 -4.076 -0.111 1.00 0.00 O ATOM 172 CB LEU A 11 8.202 -3.478 -3.105 1.00 0.00 C ATOM 173 CG LEU A 11 7.661 -4.831 -3.657 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.468 -6.050 -3.174 1.00 0.00 C ATOM 175 CD2 LEU A 11 6.148 -5.052 -3.462 1.00 0.00 C ATOM 0 H LEU A 11 9.264 -1.490 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 11 6.695 -2.904 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.926 -2.707 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.290 -3.544 -3.110 1.00 0.00 H new ATOM 0 HG LEU A 11 7.810 -4.741 -4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.039 -6.960 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.504 -5.953 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.433 -6.102 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.865 -6.019 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.911 -5.031 -2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.596 -4.263 -3.972 1.00 0.00 H new ATOM 187 N TRP A 12 7.044 -4.524 0.040 1.00 0.00 N ATOM 188 CA TRP A 12 7.070 -5.489 1.177 1.00 0.00 C ATOM 189 C TRP A 12 6.700 -4.869 2.559 1.00 0.00 C ATOM 190 O TRP A 12 5.798 -5.396 3.218 1.00 0.00 O ATOM 191 CB TRP A 12 8.124 -6.645 1.158 1.00 0.00 C ATOM 192 CG TRP A 12 9.371 -6.575 2.055 1.00 0.00 C ATOM 193 CD1 TRP A 12 10.693 -6.320 1.632 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.480 -6.947 3.388 1.00 0.00 C ATOM 195 NE1 TRP A 12 11.625 -6.510 2.669 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.850 -6.909 3.746 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.505 -7.375 4.328 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.256 -7.301 5.045 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.926 -7.742 5.605 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.280 -7.709 5.959 1.00 0.00 C ATOM 0 H TRP A 12 6.099 -4.361 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 12 6.209 -6.117 0.947 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.597 -7.566 1.409 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.472 -6.747 0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.958 -6.015 0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.637 -6.383 2.636 1.00 0.00 H new ATOM 0 HE3 TRP A 12 7.460 -7.415 4.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.299 -7.285 5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.195 -8.057 6.334 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.576 -8.004 6.955 1.00 0.00 H new ATOM 211 N ASN A 13 7.375 -3.787 2.997 1.00 0.00 N ATOM 212 CA ASN A 13 7.013 -3.052 4.242 1.00 0.00 C ATOM 213 C ASN A 13 6.814 -1.547 3.937 1.00 0.00 C ATOM 214 O ASN A 13 7.733 -0.890 3.392 1.00 0.00 O ATOM 215 CB ASN A 13 7.989 -3.353 5.416 1.00 0.00 C ATOM 216 CG ASN A 13 9.429 -2.804 5.333 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.742 -1.750 5.885 1.00 0.00 O ATOM 218 ND2 ASN A 13 10.355 -3.554 4.762 1.00 0.00 N ATOM 219 OXT ASN A 13 5.746 -1.003 4.300 1.00 0.00 O ATOM 0 H ASN A 13 8.180 -3.395 2.508 1.00 0.00 H new ATOM 0 HA ASN A 13 6.053 -3.422 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.538 -2.966 6.330 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.052 -4.436 5.526 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.331 -3.259 4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.093 -4.428 4.305 1.00 0.00 H new TER 226 ASN A 13