USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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+ -134:sc= -0.678 (180deg=-2.82!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.155 F(o=-0.83,f=-0.15) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.291 -3.173 -4.318 1.00 0.00 N ATOM 2 CA LEU A 1 -2.333 -2.609 -3.326 1.00 0.00 C ATOM 3 C LEU A 1 -3.105 -2.000 -2.159 1.00 0.00 C ATOM 4 O LEU A 1 -3.675 -0.914 -2.272 1.00 0.00 O ATOM 5 CB LEU A 1 -1.483 -1.529 -3.997 1.00 0.00 C ATOM 6 CG LEU A 1 -0.244 -2.172 -4.624 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.618 -2.803 -5.966 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.826 -1.102 -4.845 1.00 0.00 C ATOM 0 H1 LEU A 1 -2.975 -4.121 -4.605 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.236 -3.238 -3.890 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.331 -2.554 -5.153 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.685 -3.403 -2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.066 -1.015 -4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.185 -0.778 -3.265 1.00 0.00 H new ATOM 0 HG LEU A 1 0.142 -2.943 -3.957 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.265 -3.261 -6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.382 -3.565 -5.810 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.005 -2.034 -6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.710 -1.558 -5.292 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.438 -0.332 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.094 -0.652 -3.889 1.00 0.00 H new ATOM 22 N GLY A 2 -3.115 -2.713 -1.034 1.00 0.00 N ATOM 23 CA GLY A 2 -3.818 -2.235 0.155 1.00 0.00 C ATOM 24 C GLY A 2 -2.844 -1.597 1.137 1.00 0.00 C ATOM 25 O GLY A 2 -3.174 -0.625 1.818 1.00 0.00 O ATOM 0 H GLY A 2 -2.650 -3.614 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.579 -1.510 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.335 -3.065 0.636 1.00 0.00 H new ATOM 29 N ALA A 3 -1.639 -2.155 1.201 1.00 0.00 N ATOM 30 CA ALA A 3 -0.614 -1.636 2.104 1.00 0.00 C ATOM 31 C ALA A 3 0.678 -2.430 1.950 1.00 0.00 C ATOM 32 O ALA A 3 0.880 -3.447 2.613 1.00 0.00 O ATOM 33 CB ALA A 3 -1.080 -1.723 3.558 1.00 0.00 C ATOM 0 H ALA A 3 -1.349 -2.959 0.645 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.437 -0.592 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.302 -1.332 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.990 -1.136 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.281 -2.763 3.814 1.00 0.00 H new ATOM 39 N SER A 4 1.551 -1.955 1.066 1.00 0.00 N ATOM 40 CA SER A 4 2.824 -2.632 0.832 1.00 0.00 C ATOM 41 C SER A 4 3.986 -1.732 1.219 1.00 0.00 C ATOM 42 O SER A 4 4.049 -0.567 0.826 1.00 0.00 O ATOM 43 CB SER A 4 2.973 -3.017 -0.637 1.00 0.00 C ATOM 44 OG SER A 4 1.688 -3.282 -1.186 1.00 0.00 O ATOM 0 H SER A 4 1.404 -1.115 0.506 1.00 0.00 H new ATOM 0 HA SER A 4 2.834 -3.532 1.446 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.458 -2.211 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.610 -3.896 -0.732 1.00 0.00 H new ATOM 0 HG SER A 4 1.780 -3.528 -2.130 1.00 0.00 H new ATOM 50 N TRP A 5 4.904 -2.288 2.001 1.00 0.00 N ATOM 51 CA TRP A 5 6.059 -1.529 2.444 1.00 0.00 C ATOM 52 C TRP A 5 7.356 -2.279 2.166 1.00 0.00 C ATOM 53 O TRP A 5 7.357 -3.435 1.742 1.00 0.00 O ATOM 54 CB TRP A 5 5.962 -1.245 3.945 1.00 0.00 C ATOM 55 CG TRP A 5 6.469 0.131 4.207 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.873 1.259 3.779 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.665 0.538 4.923 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.625 2.346 4.192 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.743 1.950 4.903 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.677 -0.176 5.583 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.796 2.631 5.520 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.736 0.502 6.203 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.796 1.903 6.172 1.00 0.00 C ATOM 0 H TRP A 5 4.869 -3.251 2.336 1.00 0.00 H new ATOM 0 HA TRP A 5 6.068 -0.592 1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.929 -1.337 4.280 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.545 -1.975 4.506 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.958 1.308 3.207 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.384 3.318 3.996 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.640 -1.255 5.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.837 3.710 5.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.510 -0.058 6.707 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.614 2.419 6.652 1.00 0.00 H new ATOM 74 N HIS A 6 8.459 -1.589 2.426 1.00 0.00 N ATOM 75 CA HIS A 6 9.784 -2.143 2.230 1.00 0.00 C ATOM 76 C HIS A 6 10.808 -1.203 2.857 1.00 0.00 C ATOM 77 O HIS A 6 11.579 -1.588 3.736 1.00 0.00 O ATOM 78 CB HIS A 6 10.092 -2.308 0.738 1.00 0.00 C ATOM 79 CG HIS A 6 11.324 -3.155 0.583 1.00 0.00 C ATOM 80 ND1 HIS A 6 12.246 -3.590 1.498 1.00 0.00 N flip ATOM 81 CD2 HIS A 6 11.732 -3.663 -0.639 1.00 0.00 C flip ATOM 82 CE1 HIS A 6 13.216 -4.357 0.860 1.00 0.00 C flip ATOM 83 NE2 HIS A 6 12.858 -4.369 -0.428 1.00 0.00 N flip ATOM 0 H HIS A 6 8.456 -0.632 2.778 1.00 0.00 H new ATOM 0 HA HIS A 6 9.830 -3.125 2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.248 -2.774 0.229 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.245 -1.333 0.275 1.00 0.00 H new ATOM 0 HD2 HIS A 6 11.237 -3.519 -1.588 1.00 0.00 H new ATOM 0 HE1 HIS A 6 14.073 -4.838 1.308 1.00 0.00 H new ATOM 0 HE2 HIS A 6 13.375 -4.854 -1.161 1.00 0.00 H new ATOM 91 N ARG A 7 10.778 0.048 2.402 1.00 0.00 N ATOM 92 CA ARG A 7 11.676 1.089 2.914 1.00 0.00 C ATOM 93 C ARG A 7 11.586 2.335 2.024 1.00 0.00 C ATOM 94 O ARG A 7 11.301 2.228 0.832 1.00 0.00 O ATOM 95 CB ARG A 7 13.139 0.613 2.962 1.00 0.00 C ATOM 96 CG ARG A 7 13.536 0.305 4.409 1.00 0.00 C ATOM 97 CD ARG A 7 14.653 -0.741 4.426 1.00 0.00 C ATOM 98 NE ARG A 7 15.591 -0.479 5.522 1.00 0.00 N ATOM 99 CZ ARG A 7 15.249 -0.649 6.808 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.053 -1.068 7.145 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.124 -0.392 7.742 1.00 0.00 N ATOM 0 H ARG A 7 10.139 0.370 1.675 1.00 0.00 H new ATOM 0 HA ARG A 7 11.359 1.323 3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.262 -0.276 2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.795 1.380 2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.870 1.216 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.672 -0.062 4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.224 -1.737 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.185 -0.728 3.475 1.00 0.00 H new ATOM 0 HE ARG A 7 16.533 -0.157 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.362 -1.272 6.423 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.814 -1.190 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.057 -0.065 7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.875 -0.518 8.723 1.00 0.00 H new ATOM 115 N PRO A 8 11.828 3.532 2.585 1.00 0.00 N ATOM 116 CA PRO A 8 11.765 4.781 1.810 1.00 0.00 C ATOM 117 C PRO A 8 13.063 5.073 1.066 1.00 0.00 C ATOM 118 O PRO A 8 13.679 6.124 1.238 1.00 0.00 O ATOM 119 CB PRO A 8 11.514 5.818 2.892 1.00 0.00 C ATOM 120 CG PRO A 8 12.032 5.236 4.204 1.00 0.00 C ATOM 121 CD PRO A 8 12.174 3.722 4.012 1.00 0.00 C ATOM 0 HA PRO A 8 11.006 4.755 1.028 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.026 6.751 2.657 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.451 6.047 2.966 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.991 5.681 4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.343 5.456 5.020 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.186 3.381 4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.502 3.168 4.667 1.00 0.00 H new ATOM 129 N ASP A 9 13.463 4.120 0.236 1.00 0.00 N ATOM 130 CA ASP A 9 14.689 4.262 -0.544 1.00 0.00 C ATOM 131 C ASP A 9 14.370 4.303 -2.035 1.00 0.00 C ATOM 132 O ASP A 9 13.428 3.661 -2.501 1.00 0.00 O ATOM 133 CB ASP A 9 15.639 3.093 -0.268 1.00 0.00 C ATOM 134 CG ASP A 9 14.915 1.775 -0.524 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.936 1.322 -1.658 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.352 1.239 0.416 1.00 0.00 O ATOM 0 H ASP A 9 12.962 3.245 0.084 1.00 0.00 H new ATOM 0 HA ASP A 9 15.169 5.195 -0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 9 16.518 3.167 -0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.991 3.132 0.763 1.00 0.00 H new ATOM 141 N LYS A 10 15.169 5.064 -2.779 1.00 0.00 N ATOM 142 CA LYS A 10 14.968 5.186 -4.222 1.00 0.00 C ATOM 143 C LYS A 10 13.589 5.764 -4.525 1.00 0.00 C ATOM 144 O LYS A 10 12.627 5.019 -4.450 1.00 0.00 O ATOM 145 CB LYS A 10 15.096 3.819 -4.899 1.00 0.00 C ATOM 146 CG LYS A 10 15.190 4.006 -6.415 1.00 0.00 C ATOM 147 CD LYS A 10 16.647 4.263 -6.810 1.00 0.00 C ATOM 148 CE LYS A 10 16.845 3.919 -8.287 1.00 0.00 C ATOM 149 NZ LYS A 10 17.836 4.858 -8.887 1.00 0.00 N ATOM 150 OXT LYS A 10 13.517 6.943 -4.829 1.00 0.00 O ATOM 0 H LYS A 10 15.955 5.601 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 10 15.734 5.857 -4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.981 3.300 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.236 3.197 -4.651 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.815 3.119 -6.925 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.565 4.842 -6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.904 5.307 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.314 3.660 -6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.194 2.891 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.895 3.987 -8.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.971 4.625 -9.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.485 5.833 -8.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.743 4.772 -8.386 1.00 0.00 H new TER 164 LYS A 10