USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -178:sc= 0 (180deg=-0.0113) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.408 2.658 0.973 1.00 0.00 N ATOM 2 CA GLY A 1 -9.231 2.027 -0.043 1.00 0.00 C ATOM 3 C GLY A 1 -8.413 1.187 -1.001 1.00 0.00 C ATOM 4 O GLY A 1 -8.824 0.099 -1.395 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.014 3.195 1.626 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.890 1.928 1.502 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.730 3.304 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.982 1.400 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.767 2.794 -0.602 1.00 0.00 H new ATOM 8 N SEC A 2 -7.234 1.678 -1.344 1.00 0.00 N ATOM 9 CA SEC A 2 -6.331 0.965 -2.231 1.00 0.00 C ATOM 10 CB SEC A 2 -5.611 1.946 -3.166 1.00 0.00 C ATOM 11 SE SEC A 2 -4.384 1.058 -4.436 1.00 0.00 SE ATOM 12 C SEC A 2 -5.341 0.212 -1.376 1.00 0.00 C ATOM 13 O SEC A 2 -4.148 0.377 -1.496 1.00 0.00 O ATOM 0 HA SEC A 2 -6.887 0.268 -2.858 1.00 0.00 H new ATOM 18 N SEC A 3 -5.851 -0.551 -0.444 1.00 0.00 N ATOM 19 CA SEC A 3 -4.991 -1.256 0.489 1.00 0.00 C ATOM 20 CB SEC A 3 -5.660 -1.245 1.852 1.00 0.00 C ATOM 21 SE SEC A 3 -4.372 -1.087 3.330 1.00 0.00 SE ATOM 22 C SEC A 3 -4.719 -2.692 0.041 1.00 0.00 C ATOM 23 O SEC A 3 -4.135 -3.487 0.772 1.00 0.00 O ATOM 0 HA SEC A 3 -4.026 -0.752 0.532 1.00 0.00 H new ATOM 28 N SER A 4 -5.173 -3.015 -1.151 1.00 0.00 N ATOM 29 CA SER A 4 -5.021 -4.363 -1.705 1.00 0.00 C ATOM 30 C SER A 4 -3.720 -4.553 -2.501 1.00 0.00 C ATOM 31 O SER A 4 -3.668 -5.373 -3.418 1.00 0.00 O ATOM 32 CB SER A 4 -6.222 -4.672 -2.597 1.00 0.00 C ATOM 33 OG SER A 4 -7.435 -4.349 -1.938 1.00 0.00 O ATOM 0 H SER A 4 -5.656 -2.362 -1.768 1.00 0.00 H new ATOM 0 HA SER A 4 -4.970 -5.054 -0.863 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.146 -4.107 -3.526 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.219 -5.728 -2.866 1.00 0.00 H new ATOM 0 HG SER A 4 -8.191 -4.553 -2.527 1.00 0.00 H new ATOM 39 N ASP A 5 -2.671 -3.823 -2.143 1.00 0.00 N ATOM 40 CA ASP A 5 -1.377 -3.948 -2.821 1.00 0.00 C ATOM 41 C ASP A 5 -0.250 -3.576 -1.866 1.00 0.00 C ATOM 42 O ASP A 5 -0.395 -2.647 -1.079 1.00 0.00 O ATOM 43 CB ASP A 5 -1.316 -3.052 -4.068 1.00 0.00 C ATOM 44 CG ASP A 5 0.068 -3.030 -4.704 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.422 -3.981 -5.432 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.831 -2.084 -4.437 1.00 0.00 O ATOM 0 H ASP A 5 -2.686 -3.137 -1.388 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.260 -4.985 -3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.043 -3.404 -4.800 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.603 -2.036 -3.796 1.00 0.00 H new ATOM 51 N PRO A 6 0.883 -4.297 -1.902 1.00 0.00 N ATOM 52 CA PRO A 6 2.029 -4.031 -1.022 1.00 0.00 C ATOM 53 C PRO A 6 2.522 -2.578 -1.076 1.00 0.00 C ATOM 54 O PRO A 6 3.054 -2.065 -0.095 1.00 0.00 O ATOM 55 CB PRO A 6 3.120 -4.986 -1.531 1.00 0.00 C ATOM 56 CG PRO A 6 2.634 -5.488 -2.850 1.00 0.00 C ATOM 57 CD PRO A 6 1.136 -5.444 -2.786 1.00 0.00 C ATOM 0 HA PRO A 6 1.757 -4.187 0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.074 -4.470 -1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.277 -5.808 -0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.008 -4.868 -3.665 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.986 -6.503 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.693 -5.301 -3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.721 -6.367 -2.381 1.00 0.00 H new ATOM 65 N ARG A 7 2.336 -1.912 -2.215 1.00 0.00 N ATOM 66 CA ARG A 7 2.762 -0.518 -2.372 1.00 0.00 C ATOM 67 C ARG A 7 1.580 0.414 -2.295 1.00 0.00 C ATOM 68 O ARG A 7 1.619 1.551 -2.765 1.00 0.00 O ATOM 69 CB ARG A 7 3.440 -0.277 -3.706 1.00 0.00 C ATOM 70 CG ARG A 7 4.822 -0.886 -3.836 1.00 0.00 C ATOM 71 CD ARG A 7 4.757 -2.403 -3.990 1.00 0.00 C ATOM 72 NE ARG A 7 3.654 -2.829 -4.864 1.00 0.00 N ATOM 73 CZ ARG A 7 3.648 -2.739 -6.195 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.723 -2.304 -6.848 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.559 -3.093 -6.869 1.00 0.00 N ATOM 0 H ARG A 7 1.894 -2.313 -3.042 1.00 0.00 H new ATOM 0 HA ARG A 7 3.466 -0.323 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.806 -0.677 -4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.515 0.798 -3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.331 -0.454 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.415 -0.634 -2.957 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.701 -2.765 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.637 -2.861 -3.008 1.00 0.00 H new ATOM 0 HE ARG A 7 2.827 -3.225 -4.417 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.560 -2.036 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.710 -2.238 -7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.737 -3.430 -6.369 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.545 -3.027 -7.887 1.00 0.00 H new ATOM 89 N SEC A 8 0.537 -0.081 -1.715 1.00 0.00 N ATOM 90 CA SEC A 8 -0.680 0.672 -1.575 1.00 0.00 C ATOM 91 CB SEC A 8 -1.659 0.282 -2.686 1.00 0.00 C ATOM 92 SE SEC A 8 -2.340 1.847 -3.689 1.00 0.00 SE ATOM 93 C SEC A 8 -1.253 0.438 -0.186 1.00 0.00 C ATOM 94 O SEC A 8 -2.129 1.169 0.272 1.00 0.00 O ATOM 0 HA SEC A 8 -0.486 1.739 -1.679 1.00 0.00 H new ATOM 0 H SEC A 8 0.875 -0.652 -0.941 1.00 0.00 H new ATOM 99 N ALA A 9 -0.707 -0.562 0.505 1.00 0.00 N ATOM 100 CA ALA A 9 -1.114 -0.863 1.864 1.00 0.00 C ATOM 101 C ALA A 9 -0.764 0.332 2.721 1.00 0.00 C ATOM 102 O ALA A 9 -1.572 0.826 3.499 1.00 0.00 O ATOM 103 CB ALA A 9 -0.427 -2.123 2.373 1.00 0.00 C ATOM 0 H ALA A 9 0.021 -1.176 0.138 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.187 -1.053 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.750 -2.326 3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.692 -2.965 1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.654 -1.981 2.355 1.00 0.00 H new ATOM 109 N TRP A 10 0.435 0.843 2.502 1.00 0.00 N ATOM 110 CA TRP A 10 0.882 2.035 3.189 1.00 0.00 C ATOM 111 C TRP A 10 0.555 3.256 2.342 1.00 0.00 C ATOM 112 O TRP A 10 1.314 4.223 2.275 1.00 0.00 O ATOM 113 CB TRP A 10 2.372 1.978 3.545 1.00 0.00 C ATOM 114 CG TRP A 10 3.291 1.277 2.575 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.007 0.147 2.844 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.658 1.670 1.234 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.788 -0.192 1.770 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.595 0.722 0.772 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.294 2.716 0.375 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.172 0.795 -0.493 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.867 2.783 -0.879 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.798 1.831 -1.301 1.00 0.00 C ATOM 0 H TRP A 10 1.115 0.448 1.852 1.00 0.00 H new ATOM 0 HA TRP A 10 0.350 2.105 4.138 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.728 3.001 3.668 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.468 1.489 4.514 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.964 -0.403 3.773 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.413 -0.997 1.723 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.576 3.459 0.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.890 0.059 -0.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.590 3.586 -1.546 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.231 1.916 -2.287 1.00 0.00 H new ATOM 133 N ARG A 11 -0.593 3.181 1.690 1.00 0.00 N ATOM 134 CA ARG A 11 -1.072 4.239 0.824 1.00 0.00 C ATOM 135 C ARG A 11 -2.603 4.346 0.931 1.00 0.00 C ATOM 136 O ARG A 11 -3.220 5.254 0.374 1.00 0.00 O ATOM 137 CB ARG A 11 -0.642 3.948 -0.619 1.00 0.00 C ATOM 138 CG ARG A 11 -1.017 5.025 -1.622 1.00 0.00 C ATOM 139 CD ARG A 11 -0.497 4.687 -3.010 1.00 0.00 C ATOM 140 NE ARG A 11 -0.955 5.639 -4.026 1.00 0.00 N ATOM 141 CZ ARG A 11 -0.581 6.920 -4.085 1.00 0.00 C ATOM 142 NH1 ARG A 11 0.288 7.409 -3.204 1.00 0.00 N ATOM 143 NH2 ARG A 11 -1.070 7.710 -5.038 1.00 0.00 N ATOM 0 H ARG A 11 -1.221 2.379 1.749 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.641 5.192 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.439 3.811 -0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.090 3.005 -0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.101 5.135 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.609 5.983 -1.301 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.593 4.674 -2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.824 3.684 -3.283 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.604 5.300 -4.737 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.673 6.805 -2.478 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.569 8.388 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.729 7.337 -5.721 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.786 8.688 -5.085 1.00 0.00 H new ATOM 157 N SEC A 12 -3.207 3.400 1.653 1.00 0.00 N ATOM 158 CA SEC A 12 -4.649 3.367 1.843 1.00 0.00 C ATOM 159 CB SEC A 12 -5.120 1.919 2.049 1.00 0.00 C ATOM 160 SE SEC A 12 -4.600 1.172 3.810 1.00 0.00 SE ATOM 161 C SEC A 12 -5.055 4.212 3.046 1.00 0.00 C ATOM 162 O SEC A 12 -4.274 5.027 3.541 1.00 0.00 O ATOM 0 HA SEC A 12 -5.120 3.779 0.951 1.00 0.00 H new TER 167 SEC A 12