USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ -151:sc= -1.11 (180deg=-2.71!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0522 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.643 -7.835 7.342 1.00 0.00 N ATOM 2 CA LEU A 1 -3.975 -7.663 6.021 1.00 0.00 C ATOM 3 C LEU A 1 -3.576 -6.203 5.840 1.00 0.00 C ATOM 4 O LEU A 1 -3.776 -5.374 6.728 1.00 0.00 O ATOM 5 CB LEU A 1 -4.939 -8.069 4.904 1.00 0.00 C ATOM 6 CG LEU A 1 -5.131 -9.586 4.922 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.332 -9.939 5.802 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.381 -10.084 3.497 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.480 -8.801 7.690 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.251 -7.151 8.021 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.665 -7.673 7.238 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.086 -8.292 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.898 -7.569 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.546 -7.753 3.938 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.235 -10.061 5.323 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.469 -11.020 5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.156 -9.584 6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.228 -9.465 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.518 -11.165 3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.277 -9.609 3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.526 -9.833 2.869 1.00 0.00 H new ATOM 22 N GLY A 2 -3.009 -5.897 4.677 1.00 0.00 N ATOM 23 CA GLY A 2 -2.582 -4.531 4.382 1.00 0.00 C ATOM 24 C GLY A 2 -1.744 -4.490 3.109 1.00 0.00 C ATOM 25 O GLY A 2 -1.718 -5.446 2.335 1.00 0.00 O ATOM 0 H GLY A 2 -2.835 -6.568 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.455 -3.888 4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.003 -4.138 5.217 1.00 0.00 H new ATOM 29 N ALA A 3 -1.058 -3.370 2.904 1.00 0.00 N ATOM 30 CA ALA A 3 -0.217 -3.209 1.721 1.00 0.00 C ATOM 31 C ALA A 3 1.201 -3.695 2.005 1.00 0.00 C ATOM 32 O ALA A 3 1.511 -4.136 3.112 1.00 0.00 O ATOM 33 CB ALA A 3 -0.162 -1.740 1.298 1.00 0.00 C ATOM 0 H ALA A 3 -1.066 -2.568 3.534 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.652 -3.803 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.469 -1.639 0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.168 -1.390 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.252 -1.143 2.110 1.00 0.00 H new ATOM 39 N SER A 4 2.057 -3.609 0.991 1.00 0.00 N ATOM 40 CA SER A 4 3.443 -4.042 1.141 1.00 0.00 C ATOM 41 C SER A 4 4.347 -2.842 1.385 1.00 0.00 C ATOM 42 O SER A 4 4.259 -1.827 0.694 1.00 0.00 O ATOM 43 CB SER A 4 3.915 -4.778 -0.113 1.00 0.00 C ATOM 44 OG SER A 4 3.256 -4.237 -1.250 1.00 0.00 O ATOM 0 H SER A 4 1.820 -3.248 0.067 1.00 0.00 H new ATOM 0 HA SER A 4 3.495 -4.718 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.995 -4.678 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.700 -5.843 -0.026 1.00 0.00 H new ATOM 0 HG SER A 4 3.557 -4.705 -2.056 1.00 0.00 H new ATOM 50 N TRP A 5 5.216 -2.969 2.383 1.00 0.00 N ATOM 51 CA TRP A 5 6.132 -1.887 2.723 1.00 0.00 C ATOM 52 C TRP A 5 7.582 -2.333 2.569 1.00 0.00 C ATOM 53 O TRP A 5 7.985 -3.388 3.058 1.00 0.00 O ATOM 54 CB TRP A 5 5.887 -1.418 4.156 1.00 0.00 C ATOM 55 CG TRP A 5 6.007 0.070 4.214 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.232 0.940 3.529 1.00 0.00 C ATOM 57 CD2 TRP A 5 6.947 0.871 4.975 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.637 2.229 3.827 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.694 2.237 4.719 1.00 0.00 C ATOM 60 CE3 TRP A 5 7.982 0.539 5.856 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.450 3.244 5.322 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.745 1.547 6.469 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.479 2.896 6.202 1.00 0.00 C ATOM 0 H TRP A 5 5.305 -3.802 2.965 1.00 0.00 H new ATOM 0 HA TRP A 5 5.948 -1.060 2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.896 -1.728 4.488 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.608 -1.879 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.428 0.673 2.859 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.209 3.069 3.437 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.196 -0.499 6.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.242 4.282 5.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.540 1.280 7.149 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.069 3.667 6.676 1.00 0.00 H new ATOM 74 N HIS A 6 8.354 -1.507 1.872 1.00 0.00 N ATOM 75 CA HIS A 6 9.768 -1.797 1.629 1.00 0.00 C ATOM 76 C HIS A 6 10.674 -0.738 2.274 1.00 0.00 C ATOM 77 O HIS A 6 11.874 -0.958 2.429 1.00 0.00 O ATOM 78 CB HIS A 6 10.037 -1.833 0.116 1.00 0.00 C ATOM 79 CG HIS A 6 10.393 -3.233 -0.314 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.618 -3.541 -0.884 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.695 -4.414 -0.262 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.619 -4.860 -1.151 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.471 -5.440 -0.792 1.00 0.00 N ATOM 0 H HIS A 6 8.028 -0.631 1.464 1.00 0.00 H new ATOM 0 HA HIS A 6 9.993 -2.766 2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.155 -1.491 -0.426 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.849 -1.150 -0.133 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.696 -4.529 0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.448 -5.386 -1.601 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.218 -6.424 -0.886 1.00 0.00 H new ATOM 91 N ARG A 7 10.086 0.414 2.634 1.00 0.00 N ATOM 92 CA ARG A 7 10.828 1.526 3.253 1.00 0.00 C ATOM 93 C ARG A 7 11.529 2.357 2.181 1.00 0.00 C ATOM 94 O ARG A 7 11.968 1.818 1.166 1.00 0.00 O ATOM 95 CB ARG A 7 11.897 1.055 4.255 1.00 0.00 C ATOM 96 CG ARG A 7 11.310 0.014 5.205 1.00 0.00 C ATOM 97 CD ARG A 7 12.375 -1.029 5.544 1.00 0.00 C ATOM 98 NE ARG A 7 12.219 -1.494 6.925 1.00 0.00 N ATOM 99 CZ ARG A 7 13.203 -2.124 7.582 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.359 -2.363 7.012 1.00 0.00 N ATOM 101 NH2 ARG A 7 13.006 -2.508 8.814 1.00 0.00 N ATOM 0 H ARG A 7 9.091 0.601 2.506 1.00 0.00 H new ATOM 0 HA ARG A 7 10.086 2.116 3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.746 0.631 3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.272 1.906 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.956 0.497 6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.448 -0.468 4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.296 -1.873 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.368 -0.600 5.409 1.00 0.00 H new ATOM 0 HE ARG A 7 11.332 -1.333 7.402 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.524 -2.068 6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.094 -2.844 7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.110 -2.328 9.267 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.748 -2.988 9.323 1.00 0.00 H new ATOM 115 N PRO A 8 11.670 3.677 2.393 1.00 0.00 N ATOM 116 CA PRO A 8 12.355 4.549 1.422 1.00 0.00 C ATOM 117 C PRO A 8 13.872 4.531 1.593 1.00 0.00 C ATOM 118 O PRO A 8 14.511 5.577 1.714 1.00 0.00 O ATOM 119 CB PRO A 8 11.793 5.918 1.765 1.00 0.00 C ATOM 120 CG PRO A 8 11.329 5.864 3.217 1.00 0.00 C ATOM 121 CD PRO A 8 11.154 4.388 3.588 1.00 0.00 C ATOM 0 HA PRO A 8 12.190 4.241 0.390 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.551 6.690 1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.963 6.170 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.059 6.340 3.871 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.391 6.405 3.340 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.716 4.129 4.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.110 4.143 3.784 1.00 0.00 H new ATOM 129 N ASP A 9 14.433 3.318 1.608 1.00 0.00 N ATOM 130 CA ASP A 9 15.883 3.114 1.767 1.00 0.00 C ATOM 131 C ASP A 9 16.480 4.041 2.830 1.00 0.00 C ATOM 132 O ASP A 9 16.817 5.193 2.557 1.00 0.00 O ATOM 133 CB ASP A 9 16.614 3.325 0.434 1.00 0.00 C ATOM 134 CG ASP A 9 16.346 4.730 -0.095 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.312 4.922 -0.713 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.179 5.594 0.125 1.00 0.00 O ATOM 0 H ASP A 9 13.902 2.453 1.511 1.00 0.00 H new ATOM 0 HA ASP A 9 16.021 2.084 2.097 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.685 3.178 0.571 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.281 2.585 -0.293 1.00 0.00 H new ATOM 141 N LYS A 10 16.603 3.517 4.046 1.00 0.00 N ATOM 142 CA LYS A 10 17.158 4.295 5.152 1.00 0.00 C ATOM 143 C LYS A 10 18.587 4.728 4.839 1.00 0.00 C ATOM 144 O LYS A 10 18.943 5.837 5.203 1.00 0.00 O ATOM 145 CB LYS A 10 17.159 3.467 6.439 1.00 0.00 C ATOM 146 CG LYS A 10 17.353 4.390 7.643 1.00 0.00 C ATOM 147 CD LYS A 10 17.597 3.548 8.898 1.00 0.00 C ATOM 148 CE LYS A 10 19.056 3.084 8.928 1.00 0.00 C ATOM 149 NZ LYS A 10 19.129 1.712 9.505 1.00 0.00 N ATOM 150 OXT LYS A 10 19.306 3.945 4.240 1.00 0.00 O ATOM 0 H LYS A 10 16.329 2.565 4.291 1.00 0.00 H new ATOM 0 HA LYS A 10 16.534 5.178 5.287 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.220 2.922 6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.956 2.725 6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.197 5.058 7.470 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.472 5.018 7.779 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.372 4.133 9.790 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.930 2.686 8.905 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.471 3.089 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.656 3.773 9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.120 1.396 9.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.748 1.722 10.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.570 1.059 8.920 1.00 0.00 H new TER 164 LYS A 10