USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 SER N :NH3+ -148:sc= 0.00229 (180deg=0) USER MOD Single : A 1 SER OG : rot 44:sc= 0.436 USER MOD Single : A 3 HIS : no HD1:sc= -0.0051 X(o=-0.0051,f=-0.084) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0101) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.292 2.430 -8.138 1.00 0.00 N ATOM 2 CA SER A 1 -6.704 1.392 -7.273 1.00 0.00 C ATOM 3 C SER A 1 -5.255 1.102 -7.670 1.00 0.00 C ATOM 4 O SER A 1 -4.989 0.145 -8.397 1.00 0.00 O ATOM 5 CB SER A 1 -7.568 0.123 -7.285 1.00 0.00 C ATOM 6 OG SER A 1 -7.714 -0.371 -8.601 1.00 0.00 O ATOM 0 H1 SER A 1 -7.983 2.985 -7.594 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.540 3.058 -8.486 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.769 1.980 -8.945 1.00 0.00 H new ATOM 0 HA SER A 1 -6.686 1.766 -6.249 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.111 -0.639 -6.654 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.549 0.341 -6.862 1.00 0.00 H new ATOM 0 HG SER A 1 -6.849 -0.340 -9.060 1.00 0.00 H new ATOM 14 N CYS A 2 -4.326 1.944 -7.198 1.00 0.00 N ATOM 15 CA CYS A 2 -2.898 1.801 -7.447 1.00 0.00 C ATOM 16 C CYS A 2 -2.110 2.097 -6.174 1.00 0.00 C ATOM 17 O CYS A 2 -2.643 2.670 -5.224 1.00 0.00 O ATOM 18 CB CYS A 2 -2.453 2.714 -8.601 1.00 0.00 C ATOM 19 SG CYS A 2 -3.501 2.726 -10.089 1.00 0.00 S ATOM 0 H CYS A 2 -4.557 2.755 -6.624 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.695 0.772 -7.743 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.390 3.734 -8.222 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.446 2.421 -8.897 1.00 0.00 H new ATOM 24 N HIS A 3 -0.841 1.679 -6.162 1.00 0.00 N ATOM 25 CA HIS A 3 0.038 1.734 -5.006 1.00 0.00 C ATOM 26 C HIS A 3 1.487 1.840 -5.478 1.00 0.00 C ATOM 27 O HIS A 3 1.806 1.441 -6.597 1.00 0.00 O ATOM 28 CB HIS A 3 -0.160 0.469 -4.161 1.00 0.00 C ATOM 29 CG HIS A 3 0.131 -0.802 -4.922 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.848 -1.433 -5.689 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.308 -1.491 -5.051 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.221 -2.464 -6.262 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.073 -2.544 -5.911 1.00 0.00 N ATOM 0 H HIS A 3 -0.390 1.282 -6.986 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.198 2.607 -4.397 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.488 0.518 -3.286 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.187 0.440 -3.796 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.245 -1.254 -4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.703 -3.158 -6.935 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.748 -3.244 -6.219 1.00 0.00 H new ATOM 41 N PHE A 4 2.369 2.347 -4.611 1.00 0.00 N ATOM 42 CA PHE A 4 3.800 2.375 -4.871 1.00 0.00 C ATOM 43 C PHE A 4 4.372 0.964 -4.726 1.00 0.00 C ATOM 44 O PHE A 4 4.747 0.550 -3.631 1.00 0.00 O ATOM 45 CB PHE A 4 4.494 3.364 -3.930 1.00 0.00 C ATOM 46 CG PHE A 4 4.190 4.818 -4.233 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.768 5.429 -5.363 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.385 5.577 -3.363 1.00 0.00 C ATOM 49 CE1 PHE A 4 4.578 6.801 -5.597 1.00 0.00 C ATOM 50 CE2 PHE A 4 3.199 6.951 -3.596 1.00 0.00 C ATOM 51 CZ PHE A 4 3.811 7.567 -4.702 1.00 0.00 C ATOM 0 H PHE A 4 2.105 2.748 -3.711 1.00 0.00 H new ATOM 0 HA PHE A 4 3.980 2.715 -5.891 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.194 3.146 -2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.571 3.209 -3.987 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.358 4.842 -6.051 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.910 5.104 -2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.021 7.267 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.586 7.534 -2.925 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.692 8.628 -4.864 1.00 0.00 H new ATOM 61 N GLY A 5 4.440 0.239 -5.847 1.00 0.00 N ATOM 62 CA GLY A 5 5.064 -1.068 -5.954 1.00 0.00 C ATOM 63 C GLY A 5 6.524 -0.917 -6.392 1.00 0.00 C ATOM 64 O GLY A 5 7.065 0.189 -6.359 1.00 0.00 O ATOM 0 H GLY A 5 4.047 0.564 -6.730 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.015 -1.583 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.521 -1.681 -6.673 1.00 0.00 H new ATOM 68 N PRO A 6 7.179 -2.013 -6.809 1.00 0.00 N ATOM 69 CA PRO A 6 8.571 -1.995 -7.235 1.00 0.00 C ATOM 70 C PRO A 6 8.773 -1.133 -8.484 1.00 0.00 C ATOM 71 O PRO A 6 9.789 -0.449 -8.592 1.00 0.00 O ATOM 72 CB PRO A 6 8.953 -3.460 -7.472 1.00 0.00 C ATOM 73 CG PRO A 6 7.616 -4.139 -7.767 1.00 0.00 C ATOM 74 CD PRO A 6 6.633 -3.358 -6.898 1.00 0.00 C ATOM 0 HA PRO A 6 9.212 -1.543 -6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.647 -3.563 -8.306 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.438 -3.894 -6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.357 -4.077 -8.824 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.634 -5.197 -7.504 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.638 -3.349 -7.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.538 -3.809 -5.910 1.00 0.00 H new ATOM 82 N LEU A 7 7.801 -1.139 -9.407 1.00 0.00 N ATOM 83 CA LEU A 7 7.851 -0.364 -10.641 1.00 0.00 C ATOM 84 C LEU A 7 7.023 0.915 -10.478 1.00 0.00 C ATOM 85 O LEU A 7 6.151 1.207 -11.295 1.00 0.00 O ATOM 86 CB LEU A 7 7.354 -1.226 -11.813 1.00 0.00 C ATOM 87 CG LEU A 7 8.121 -2.549 -11.988 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.516 -3.326 -13.162 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.616 -2.323 -12.246 1.00 0.00 C ATOM 0 H LEU A 7 6.949 -1.692 -9.310 1.00 0.00 H new ATOM 0 HA LEU A 7 8.878 -0.070 -10.859 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.297 -1.448 -11.665 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.432 -0.648 -12.734 1.00 0.00 H new ATOM 0 HG LEU A 7 8.029 -3.114 -11.060 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.054 -4.265 -13.293 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.466 -3.535 -12.958 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.597 -2.732 -14.072 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.115 -3.285 -12.363 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.744 -1.735 -13.155 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.054 -1.787 -11.404 1.00 0.00 H new ATOM 101 N GLY A 8 7.312 1.685 -9.421 1.00 0.00 N ATOM 102 CA GLY A 8 6.652 2.952 -9.144 1.00 0.00 C ATOM 103 C GLY A 8 5.169 2.727 -8.870 1.00 0.00 C ATOM 104 O GLY A 8 4.815 1.808 -8.136 1.00 0.00 O ATOM 0 H GLY A 8 8.020 1.436 -8.730 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.119 3.433 -8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.774 3.626 -9.992 1.00 0.00 H new ATOM 108 N TRP A 9 4.301 3.544 -9.476 1.00 0.00 N ATOM 109 CA TRP A 9 2.861 3.354 -9.395 1.00 0.00 C ATOM 110 C TRP A 9 2.458 2.090 -10.154 1.00 0.00 C ATOM 111 O TRP A 9 2.329 2.110 -11.377 1.00 0.00 O ATOM 112 CB TRP A 9 2.128 4.587 -9.931 1.00 0.00 C ATOM 113 CG TRP A 9 2.074 5.749 -8.989 1.00 0.00 C ATOM 114 CD1 TRP A 9 2.719 6.927 -9.138 1.00 0.00 C ATOM 115 CD2 TRP A 9 1.305 5.870 -7.755 1.00 0.00 C ATOM 116 NE1 TRP A 9 2.391 7.776 -8.101 1.00 0.00 N ATOM 117 CE2 TRP A 9 1.510 7.176 -7.223 1.00 0.00 C ATOM 118 CE3 TRP A 9 0.442 5.013 -7.038 1.00 0.00 C ATOM 119 CZ2 TRP A 9 0.880 7.615 -6.048 1.00 0.00 C ATOM 120 CZ3 TRP A 9 -0.183 5.438 -5.851 1.00 0.00 C ATOM 121 CH2 TRP A 9 0.035 6.735 -5.355 1.00 0.00 C ATOM 0 H TRP A 9 4.582 4.351 -10.033 1.00 0.00 H new ATOM 0 HA TRP A 9 2.575 3.228 -8.351 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.614 4.908 -10.853 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.109 4.301 -10.191 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.391 7.168 -9.948 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.752 8.724 -7.996 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.258 4.015 -7.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.044 8.618 -5.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.835 4.763 -5.317 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.447 7.053 -4.442 1.00 0.00 H new ATOM 132 N VAL A 10 2.234 1.005 -9.407 1.00 0.00 N ATOM 133 CA VAL A 10 1.723 -0.260 -9.904 1.00 0.00 C ATOM 134 C VAL A 10 0.230 -0.290 -9.588 1.00 0.00 C ATOM 135 O VAL A 10 -0.162 -0.092 -8.439 1.00 0.00 O ATOM 136 CB VAL A 10 2.478 -1.423 -9.235 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.866 -2.778 -9.613 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.952 -1.414 -9.662 1.00 0.00 C ATOM 0 H VAL A 10 2.413 0.991 -8.403 1.00 0.00 H new ATOM 0 HA VAL A 10 1.871 -0.365 -10.979 1.00 0.00 H new ATOM 0 HB VAL A 10 2.398 -1.286 -8.157 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.422 -3.578 -9.124 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.825 -2.810 -9.290 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.915 -2.910 -10.694 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.475 -2.241 -9.182 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.018 -1.522 -10.745 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.412 -0.472 -9.363 1.00 0.00 H new ATOM 148 N CYS A 11 -0.594 -0.514 -10.617 1.00 0.00 N ATOM 149 CA CYS A 11 -2.044 -0.516 -10.511 1.00 0.00 C ATOM 150 C CYS A 11 -2.574 -1.944 -10.428 1.00 0.00 C ATOM 151 O CYS A 11 -2.085 -2.835 -11.121 1.00 0.00 O ATOM 152 CB CYS A 11 -2.651 0.258 -11.681 1.00 0.00 C ATOM 153 SG CYS A 11 -2.336 2.044 -11.626 1.00 0.00 S ATOM 0 H CYS A 11 -0.258 -0.702 -11.562 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.341 -0.013 -9.591 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.253 -0.142 -12.614 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.728 0.089 -11.695 1.00 0.00 H new ATOM 158 N LYS A 12 -3.573 -2.145 -9.562 1.00 0.00 N ATOM 159 CA LYS A 12 -4.212 -3.426 -9.316 1.00 0.00 C ATOM 160 C LYS A 12 -5.616 -3.145 -8.779 1.00 0.00 C ATOM 161 O LYS A 12 -5.812 -2.985 -7.576 1.00 0.00 O ATOM 162 CB LYS A 12 -3.354 -4.246 -8.337 1.00 0.00 C ATOM 163 CG LYS A 12 -3.938 -5.626 -7.997 1.00 0.00 C ATOM 164 CD LYS A 12 -4.055 -6.532 -9.231 1.00 0.00 C ATOM 165 CE LYS A 12 -4.435 -7.966 -8.843 1.00 0.00 C ATOM 166 NZ LYS A 12 -5.772 -8.034 -8.228 1.00 0.00 N ATOM 0 H LYS A 12 -3.966 -1.391 -8.999 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.300 -4.019 -10.226 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.360 -4.379 -8.765 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.231 -3.678 -7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.307 -6.111 -7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.923 -5.500 -7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.805 -6.127 -9.911 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.107 -6.539 -9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.411 -8.600 -9.729 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.695 -8.362 -8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.019 -9.027 -8.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.770 -7.505 -7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.473 -7.618 -8.874 1.00 0.00 H new HETATM 180 N NH2 A 13 -6.599 -3.058 -9.677 1.00 0.00 N TER 183 NH2 A 13