USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 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 -2.970 -1.237 1.343 1.00 0.00 N ATOM 2 CA LEU A 1 -3.795 -0.808 0.179 1.00 0.00 C ATOM 3 C LEU A 1 -2.921 -0.757 -1.071 1.00 0.00 C ATOM 4 O LEU A 1 -2.215 0.222 -1.314 1.00 0.00 O ATOM 5 CB LEU A 1 -4.380 0.581 0.451 1.00 0.00 C ATOM 6 CG LEU A 1 -5.801 0.438 1.002 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.285 1.792 1.524 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.733 -0.040 -0.113 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.564 -1.272 2.196 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.573 -2.180 1.158 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.196 -0.558 1.489 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.607 -1.519 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.754 1.117 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.392 1.168 -0.467 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.804 -0.287 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.297 1.690 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.621 2.135 2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.283 2.518 0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.745 -0.142 0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.730 0.686 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.389 -1.005 -0.486 1.00 0.00 H new ATOM 22 N GLY A 2 -2.978 -1.826 -1.860 1.00 0.00 N ATOM 23 CA GLY A 2 -2.188 -1.900 -3.086 1.00 0.00 C ATOM 24 C GLY A 2 -0.877 -2.635 -2.842 1.00 0.00 C ATOM 25 O GLY A 2 -0.866 -3.807 -2.462 1.00 0.00 O ATOM 0 H GLY A 2 -3.557 -2.646 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.758 -2.412 -3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.983 -0.894 -3.453 1.00 0.00 H new ATOM 29 N ALA A 3 0.230 -1.934 -3.062 1.00 0.00 N ATOM 30 CA ALA A 3 1.549 -2.526 -2.864 1.00 0.00 C ATOM 31 C ALA A 3 1.840 -2.695 -1.376 1.00 0.00 C ATOM 32 O ALA A 3 0.969 -2.489 -0.531 1.00 0.00 O ATOM 33 CB ALA A 3 2.631 -1.640 -3.484 1.00 0.00 C ATOM 0 H ALA A 3 0.242 -0.963 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 3 1.556 -3.502 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.609 -2.096 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.447 -1.535 -4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.610 -0.657 -3.014 1.00 0.00 H new ATOM 39 N SER A 4 3.078 -3.068 -1.070 1.00 0.00 N ATOM 40 CA SER A 4 3.490 -3.259 0.316 1.00 0.00 C ATOM 41 C SER A 4 4.685 -2.378 0.631 1.00 0.00 C ATOM 42 O SER A 4 5.314 -1.809 -0.262 1.00 0.00 O ATOM 43 CB SER A 4 3.859 -4.720 0.573 1.00 0.00 C ATOM 44 OG SER A 4 4.541 -5.240 -0.561 1.00 0.00 O ATOM 0 H SER A 4 3.810 -3.243 -1.758 1.00 0.00 H new ATOM 0 HA SER A 4 2.654 -2.985 0.960 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.490 -4.797 1.458 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.960 -5.304 0.771 1.00 0.00 H new ATOM 0 HG SER A 4 4.780 -6.176 -0.398 1.00 0.00 H new ATOM 50 N TRP A 5 4.975 -2.257 1.915 1.00 0.00 N ATOM 51 CA TRP A 5 6.078 -1.427 2.359 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.235 2.477 1.00 0.00 C ATOM 53 O TRP A 5 7.351 -3.423 2.802 1.00 0.00 O ATOM 54 CB TRP A 5 5.750 -0.813 3.714 1.00 0.00 C ATOM 55 CG TRP A 5 6.420 0.513 3.832 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.009 1.646 3.226 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.612 0.856 4.586 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.876 2.672 3.563 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.884 2.231 4.402 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.475 0.112 5.405 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.977 2.847 5.013 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.574 0.725 6.021 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.827 2.090 5.826 1.00 0.00 C ATOM 0 H TRP A 5 4.463 -2.722 2.665 1.00 0.00 H new ATOM 0 HA TRP A 5 6.226 -0.642 1.618 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.671 -0.699 3.822 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.083 -1.473 4.515 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.146 1.738 2.584 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.783 3.633 3.234 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.291 -0.941 5.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.165 3.899 4.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.230 0.142 6.650 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.677 2.556 6.303 1.00 0.00 H new ATOM 74 N HIS A 6 8.476 -1.562 2.212 1.00 0.00 N ATOM 75 CA HIS A 6 9.789 -2.193 2.287 1.00 0.00 C ATOM 76 C HIS A 6 10.792 -1.217 2.894 1.00 0.00 C ATOM 77 O HIS A 6 11.532 -1.557 3.817 1.00 0.00 O ATOM 78 CB HIS A 6 10.262 -2.613 0.886 1.00 0.00 C ATOM 79 CG HIS A 6 10.204 -4.113 0.752 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.334 -4.908 0.860 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.161 -4.974 0.518 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.948 -6.186 0.693 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.633 -6.283 0.482 1.00 0.00 N ATOM 0 H HIS A 6 8.496 -0.578 1.943 1.00 0.00 H new ATOM 0 HA HIS A 6 9.717 -3.081 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.635 -2.147 0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.280 -2.263 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.131 -4.680 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.620 -7.031 0.726 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.091 -7.133 0.328 1.00 0.00 H new ATOM 91 N ARG A 7 10.799 0.003 2.365 1.00 0.00 N ATOM 92 CA ARG A 7 11.705 1.041 2.854 1.00 0.00 C ATOM 93 C ARG A 7 11.518 2.333 2.048 1.00 0.00 C ATOM 94 O ARG A 7 11.040 2.297 0.913 1.00 0.00 O ATOM 95 CB ARG A 7 13.168 0.583 2.739 1.00 0.00 C ATOM 96 CG ARG A 7 13.718 0.255 4.129 1.00 0.00 C ATOM 97 CD ARG A 7 14.760 -0.861 4.023 1.00 0.00 C ATOM 98 NE ARG A 7 15.869 -0.623 4.949 1.00 0.00 N ATOM 99 CZ ARG A 7 17.040 -1.266 4.836 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.249 -2.141 3.882 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.992 -1.016 5.693 1.00 0.00 N ATOM 0 H ARG A 7 10.191 0.298 1.601 1.00 0.00 H new ATOM 0 HA ARG A 7 11.469 1.227 3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.294 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.769 1.366 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.167 1.144 4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.906 -0.054 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.295 -1.822 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.138 -0.917 3.002 1.00 0.00 H new ATOM 0 HE ARG A 7 15.747 0.053 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.512 -2.344 3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.148 -2.618 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.841 -0.337 6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.887 -1.499 5.617 1.00 0.00 H new ATOM 115 N PRO A 8 11.894 3.491 2.618 1.00 0.00 N ATOM 116 CA PRO A 8 11.757 4.784 1.923 1.00 0.00 C ATOM 117 C PRO A 8 12.917 5.063 0.973 1.00 0.00 C ATOM 118 O PRO A 8 13.601 6.082 1.077 1.00 0.00 O ATOM 119 CB PRO A 8 11.753 5.772 3.077 1.00 0.00 C ATOM 120 CG PRO A 8 12.466 5.102 4.248 1.00 0.00 C ATOM 121 CD PRO A 8 12.471 3.593 3.978 1.00 0.00 C ATOM 0 HA PRO A 8 10.871 4.830 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.260 6.695 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.732 6.040 3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.485 5.478 4.343 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.955 5.323 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.479 3.180 4.020 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.873 3.051 4.711 1.00 0.00 H new ATOM 129 N ASP A 9 13.123 4.140 0.047 1.00 0.00 N ATOM 130 CA ASP A 9 14.198 4.275 -0.931 1.00 0.00 C ATOM 131 C ASP A 9 13.680 3.987 -2.336 1.00 0.00 C ATOM 132 O ASP A 9 13.221 2.884 -2.630 1.00 0.00 O ATOM 133 CB ASP A 9 15.338 3.305 -0.612 1.00 0.00 C ATOM 134 CG ASP A 9 15.793 3.511 0.829 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.041 3.159 1.723 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.887 4.018 1.017 1.00 0.00 O ATOM 0 H ASP A 9 12.565 3.292 -0.050 1.00 0.00 H new ATOM 0 HA ASP A 9 14.569 5.299 -0.883 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.006 2.277 -0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.172 3.470 -1.295 1.00 0.00 H new ATOM 141 N LYS A 10 13.758 4.995 -3.200 1.00 0.00 N ATOM 142 CA LYS A 10 13.294 4.844 -4.576 1.00 0.00 C ATOM 143 C LYS A 10 14.236 5.561 -5.537 1.00 0.00 C ATOM 144 O LYS A 10 15.000 4.884 -6.205 1.00 0.00 O ATOM 145 CB LYS A 10 11.886 5.421 -4.733 1.00 0.00 C ATOM 146 CG LYS A 10 11.176 4.725 -5.896 1.00 0.00 C ATOM 147 CD LYS A 10 9.661 4.877 -5.736 1.00 0.00 C ATOM 148 CE LYS A 10 9.181 6.090 -6.535 1.00 0.00 C ATOM 149 NZ LYS A 10 8.863 5.670 -7.930 1.00 0.00 N ATOM 150 OXT LYS A 10 14.181 6.779 -5.591 1.00 0.00 O ATOM 0 H LYS A 10 14.134 5.916 -2.975 1.00 0.00 H new ATOM 0 HA LYS A 10 13.277 3.780 -4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.320 5.282 -3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.940 6.494 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 10 11.497 5.158 -6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.445 3.669 -5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.156 3.976 -6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.406 4.998 -4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.299 6.524 -6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.950 6.862 -6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.536 6.494 -8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.715 5.275 -8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.115 4.948 -7.913 1.00 0.00 H new TER 164 LYS A 10