USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 GLY N :NH3+ -140:sc= 0.0348 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HE2:sc= -0.254 F(o=-1.4,f=-0.25) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 121:sc= 1.21 USER MOD Single : A 13 SER OG : rot -140:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.853 5.863 -2.282 1.00 0.00 N ATOM 2 CA GLY A 1 -6.516 5.648 -2.884 1.00 0.00 C ATOM 3 C GLY A 1 -6.052 4.259 -2.596 1.00 0.00 C ATOM 4 O GLY A 1 -6.838 3.314 -2.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.443 6.416 -2.936 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.304 4.944 -2.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.751 6.381 -1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.561 5.811 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.805 6.370 -2.482 1.00 0.00 H new ATOM 10 N ARG A 2 -4.739 4.095 -2.359 1.00 0.00 N ATOM 11 CA ARG A 2 -4.144 2.850 -2.000 1.00 0.00 C ATOM 12 C ARG A 2 -2.859 3.391 -1.472 1.00 0.00 C ATOM 13 O ARG A 2 -2.638 4.599 -1.604 1.00 0.00 O ATOM 14 CB ARG A 2 -3.909 1.884 -3.191 1.00 0.00 C ATOM 15 CG ARG A 2 -3.157 2.485 -4.393 1.00 0.00 C ATOM 16 CD ARG A 2 -2.940 1.464 -5.520 1.00 0.00 C ATOM 17 NE ARG A 2 -2.216 2.141 -6.644 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.655 1.452 -7.685 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.733 0.090 -7.753 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.014 2.139 -8.675 1.00 0.00 N ATOM 0 H ARG A 2 -4.067 4.860 -2.420 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.744 2.233 -1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.351 1.020 -2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.876 1.518 -3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.718 3.335 -4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.191 2.865 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.363 0.614 -5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.897 1.074 -5.867 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.138 3.158 -6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.215 -0.430 -7.020 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.309 -0.407 -8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.956 3.157 -8.635 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.593 1.635 -9.455 1.00 0.00 H new ATOM 34 N CYS A 3 -1.995 2.538 -0.878 1.00 0.00 N ATOM 35 CA CYS A 3 -0.718 2.965 -0.372 1.00 0.00 C ATOM 36 C CYS A 3 0.236 2.134 -1.170 1.00 0.00 C ATOM 37 O CYS A 3 0.542 1.005 -0.797 1.00 0.00 O ATOM 38 CB CYS A 3 -0.541 2.710 1.151 1.00 0.00 C ATOM 39 SG CYS A 3 0.867 3.610 1.881 1.00 0.00 S ATOM 0 H CYS A 3 -2.183 1.544 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.574 4.041 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.455 3.001 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.405 1.642 1.319 1.00 0.00 H new ATOM 44 N CYS A 4 0.680 2.655 -2.332 1.00 0.00 N ATOM 45 CA CYS A 4 1.517 1.933 -3.260 1.00 0.00 C ATOM 46 C CYS A 4 2.817 2.673 -3.259 1.00 0.00 C ATOM 47 O CYS A 4 3.179 3.314 -4.241 1.00 0.00 O ATOM 48 CB CYS A 4 0.919 1.909 -4.697 1.00 0.00 C ATOM 49 SG CYS A 4 1.889 1.033 -5.980 1.00 0.00 S ATOM 0 H CYS A 4 0.454 3.601 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 4 1.618 0.889 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.069 1.451 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.777 2.939 -5.023 1.00 0.00 H new ATOM 54 N HIS A 5 3.550 2.622 -2.140 1.00 0.00 N ATOM 55 CA HIS A 5 4.888 3.110 -2.066 1.00 0.00 C ATOM 56 C HIS A 5 5.226 2.564 -0.717 1.00 0.00 C ATOM 57 O HIS A 5 4.275 2.355 0.040 1.00 0.00 O ATOM 58 CB HIS A 5 5.032 4.656 -2.084 1.00 0.00 C ATOM 59 CG HIS A 5 3.884 5.397 -1.438 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.221 5.164 -0.280 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.312 6.505 -2.008 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.253 6.123 -0.166 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.329 6.921 -1.222 1.00 0.00 N flip ATOM 0 H HIS A 5 3.205 2.232 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 5 5.512 2.820 -2.912 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.957 4.929 -1.575 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.127 4.988 -3.118 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.409 4.413 0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.612 6.962 -2.940 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.547 6.215 0.646 1.00 0.00 H new ATOM 71 N PRO A 6 6.474 2.311 -0.335 1.00 0.00 N ATOM 72 CA PRO A 6 6.801 1.795 0.990 1.00 0.00 C ATOM 73 C PRO A 6 6.677 2.819 2.100 1.00 0.00 C ATOM 74 O PRO A 6 7.426 2.723 3.068 1.00 0.00 O ATOM 75 CB PRO A 6 8.271 1.360 0.872 1.00 0.00 C ATOM 76 CG PRO A 6 8.432 0.994 -0.602 1.00 0.00 C ATOM 77 CD PRO A 6 7.547 2.029 -1.295 1.00 0.00 C ATOM 0 HA PRO A 6 6.107 0.998 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.949 2.163 1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.489 0.511 1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.470 1.064 -0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.102 -0.025 -0.806 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.109 2.931 -1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.147 1.643 -2.232 1.00 0.00 H new ATOM 85 N ALA A 7 5.733 3.782 2.016 1.00 0.00 N ATOM 86 CA ALA A 7 5.488 4.751 3.058 1.00 0.00 C ATOM 87 C ALA A 7 4.443 4.190 3.968 1.00 0.00 C ATOM 88 O ALA A 7 4.161 4.740 5.028 1.00 0.00 O ATOM 89 CB ALA A 7 4.979 6.108 2.533 1.00 0.00 C ATOM 0 H ALA A 7 5.123 3.893 1.206 1.00 0.00 H new ATOM 0 HA ALA A 7 6.438 4.935 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.817 6.785 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.719 6.538 1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.041 5.962 1.998 1.00 0.00 H new ATOM 95 N CYS A 8 3.878 3.035 3.582 1.00 0.00 N ATOM 96 CA CYS A 8 3.223 2.167 4.499 1.00 0.00 C ATOM 97 C CYS A 8 4.152 1.030 4.276 1.00 0.00 C ATOM 98 O CYS A 8 4.467 0.748 3.122 1.00 0.00 O ATOM 99 CB CYS A 8 1.785 1.769 4.093 1.00 0.00 C ATOM 100 SG CYS A 8 0.710 3.216 3.870 1.00 0.00 S ATOM 0 H CYS A 8 3.877 2.701 2.618 1.00 0.00 H new ATOM 0 HA CYS A 8 3.075 2.560 5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.816 1.196 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.361 1.117 4.857 1.00 0.00 H new ATOM 105 N GLY A 9 4.662 0.395 5.339 1.00 0.00 N ATOM 106 CA GLY A 9 5.532 -0.743 5.193 1.00 0.00 C ATOM 107 C GLY A 9 4.667 -1.956 5.292 1.00 0.00 C ATOM 108 O GLY A 9 3.483 -1.845 5.612 1.00 0.00 O ATOM 0 H GLY A 9 4.477 0.663 6.306 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.051 -0.714 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.297 -0.748 5.969 1.00 0.00 H new ATOM 112 N LYS A 10 5.254 -3.145 5.032 1.00 0.00 N ATOM 113 CA LYS A 10 4.608 -4.425 5.200 1.00 0.00 C ATOM 114 C LYS A 10 3.620 -4.634 4.107 1.00 0.00 C ATOM 115 O LYS A 10 3.947 -4.593 2.922 1.00 0.00 O ATOM 116 CB LYS A 10 4.068 -4.711 6.635 1.00 0.00 C ATOM 117 CG LYS A 10 5.125 -4.481 7.736 1.00 0.00 C ATOM 118 CD LYS A 10 6.330 -5.439 7.692 1.00 0.00 C ATOM 119 CE LYS A 10 7.658 -4.774 8.088 1.00 0.00 C ATOM 120 NZ LYS A 10 7.629 -4.277 9.483 1.00 0.00 N ATOM 0 H LYS A 10 6.213 -3.221 4.692 1.00 0.00 H new ATOM 0 HA LYS A 10 5.376 -5.193 5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.207 -4.071 6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.717 -5.742 6.686 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.491 -3.457 7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.641 -4.574 8.708 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.140 -6.279 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.423 -5.847 6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.472 -5.490 7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.866 -3.945 7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.542 -3.835 9.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.869 -3.575 9.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.456 -5.072 10.131 1.00 0.00 H new ATOM 134 N TYR A 11 2.375 -4.867 4.508 1.00 0.00 N ATOM 135 CA TYR A 11 1.263 -5.172 3.645 1.00 0.00 C ATOM 136 C TYR A 11 0.727 -3.881 3.102 1.00 0.00 C ATOM 137 O TYR A 11 -0.402 -3.485 3.382 1.00 0.00 O ATOM 138 CB TYR A 11 0.112 -5.928 4.358 1.00 0.00 C ATOM 139 CG TYR A 11 0.637 -7.172 5.025 1.00 0.00 C ATOM 140 CD1 TYR A 11 1.268 -8.182 4.276 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.513 -7.335 6.415 1.00 0.00 C ATOM 142 CE1 TYR A 11 1.773 -9.327 4.906 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.014 -8.479 7.050 1.00 0.00 C ATOM 144 CZ TYR A 11 1.646 -9.477 6.294 1.00 0.00 C ATOM 145 OH TYR A 11 2.163 -10.632 6.920 1.00 0.00 O ATOM 0 H TYR A 11 2.112 -4.845 5.493 1.00 0.00 H new ATOM 0 HA TYR A 11 1.632 -5.831 2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.354 -5.279 5.099 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.660 -6.193 3.636 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.364 -8.074 3.206 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.026 -6.570 7.001 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.260 -10.094 4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.914 -8.592 8.119 1.00 0.00 H new ATOM 0 HH TYR A 11 1.996 -10.584 7.884 1.00 0.00 H new ATOM 155 N TYR A 12 1.551 -3.195 2.289 1.00 0.00 N ATOM 156 CA TYR A 12 1.137 -2.040 1.537 1.00 0.00 C ATOM 157 C TYR A 12 0.733 -2.571 0.189 1.00 0.00 C ATOM 158 O TYR A 12 0.924 -3.750 -0.111 1.00 0.00 O ATOM 159 CB TYR A 12 2.191 -0.897 1.494 1.00 0.00 C ATOM 160 CG TYR A 12 3.416 -1.188 0.674 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.479 -1.940 1.196 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.505 -0.703 -0.638 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.565 -2.298 0.385 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.597 -1.029 -1.442 1.00 0.00 C ATOM 165 CZ TYR A 12 5.596 -1.875 -0.949 1.00 0.00 C ATOM 166 OH TYR A 12 6.541 -2.397 -1.854 1.00 0.00 O ATOM 0 H TYR A 12 2.530 -3.445 2.148 1.00 0.00 H new ATOM 0 HA TYR A 12 0.300 -1.535 2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.714 0.001 1.100 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.501 -0.672 2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.461 -2.246 2.232 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.721 -0.071 -1.030 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.371 -2.895 0.786 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.671 -0.629 -2.443 1.00 0.00 H new ATOM 0 HH TYR A 12 6.075 -2.821 -2.605 1.00 0.00 H new ATOM 176 N SER A 13 0.139 -1.723 -0.675 1.00 0.00 N ATOM 177 CA SER A 13 -0.719 -2.185 -1.742 1.00 0.00 C ATOM 178 C SER A 13 0.031 -2.529 -2.987 1.00 0.00 C ATOM 179 O SER A 13 -0.556 -2.869 -4.010 1.00 0.00 O ATOM 180 CB SER A 13 -1.764 -1.108 -2.109 1.00 0.00 C ATOM 181 OG SER A 13 -2.334 -0.518 -0.939 1.00 0.00 O ATOM 0 H SER A 13 0.250 -0.710 -0.639 1.00 0.00 H new ATOM 0 HA SER A 13 -1.200 -3.086 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.294 -0.335 -2.717 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.552 -1.555 -2.715 1.00 0.00 H new ATOM 0 HG SER A 13 -3.294 -0.379 -1.077 1.00 0.00 H new ATOM 187 N CYS A 14 1.358 -2.458 -2.892 1.00 0.00 N ATOM 188 CA CYS A 14 2.274 -2.847 -3.931 1.00 0.00 C ATOM 189 C CYS A 14 3.466 -3.519 -3.216 1.00 0.00 C ATOM 190 O CYS A 14 4.636 -3.294 -3.557 1.00 0.00 O ATOM 191 CB CYS A 14 2.766 -1.638 -4.767 1.00 0.00 C ATOM 192 SG CYS A 14 1.417 -0.925 -5.762 1.00 0.00 S ATOM 0 H CYS A 14 1.828 -2.114 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 14 1.781 -3.517 -4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.172 -0.875 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.577 -1.954 -5.424 1.00 0.00 H new HETATM 197 N NH2 A 15 3.147 -4.336 -2.166 1.00 0.00 N TER 200 NH2 A 15