USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0408) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.762 2.989 -1.748 1.00 0.00 N ATOM 11 CA ARG A 2 -3.732 2.747 -2.713 1.00 0.00 C ATOM 12 C ARG A 2 -2.558 3.439 -2.123 1.00 0.00 C ATOM 13 O ARG A 2 -2.695 4.537 -1.589 1.00 0.00 O ATOM 14 CB ARG A 2 -4.014 3.334 -4.115 1.00 0.00 C ATOM 15 CG ARG A 2 -5.205 2.658 -4.819 1.00 0.00 C ATOM 16 CD ARG A 2 -5.508 3.223 -6.215 1.00 0.00 C ATOM 17 NE ARG A 2 -5.924 4.658 -6.077 1.00 0.00 N ATOM 18 CZ ARG A 2 -6.290 5.428 -7.148 1.00 0.00 C ATOM 19 NH1 ARG A 2 -6.311 4.915 -8.412 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.637 6.733 -6.943 1.00 0.00 N ATOM 0 HA ARG A 2 -3.615 1.677 -2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.211 4.402 -4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.124 3.226 -4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.004 1.590 -4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.092 2.765 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.627 3.145 -6.853 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.299 2.645 -6.692 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.935 5.077 -5.147 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.051 3.942 -8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.587 5.505 -9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.621 7.123 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.912 7.318 -7.732 1.00 0.00 H new ATOM 34 N CYS A 3 -1.387 2.784 -2.177 1.00 0.00 N ATOM 35 CA CYS A 3 -0.122 3.307 -1.777 1.00 0.00 C ATOM 36 C CYS A 3 0.699 2.180 -2.304 1.00 0.00 C ATOM 37 O CYS A 3 0.143 1.099 -2.518 1.00 0.00 O ATOM 38 CB CYS A 3 0.094 3.430 -0.246 1.00 0.00 C ATOM 39 SG CYS A 3 1.731 4.093 0.209 1.00 0.00 S ATOM 0 H CYS A 3 -1.321 1.827 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 3 0.070 4.323 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.679 4.076 0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.031 2.448 0.210 1.00 0.00 H new ATOM 44 N CYS A 4 2.004 2.406 -2.527 1.00 0.00 N ATOM 45 CA CYS A 4 2.946 1.383 -2.867 1.00 0.00 C ATOM 46 C CYS A 4 4.252 2.063 -2.589 1.00 0.00 C ATOM 47 O CYS A 4 5.003 2.395 -3.502 1.00 0.00 O ATOM 48 CB CYS A 4 2.856 0.896 -4.344 1.00 0.00 C ATOM 49 SG CYS A 4 4.008 -0.459 -4.747 1.00 0.00 S ATOM 0 H CYS A 4 2.421 3.335 -2.469 1.00 0.00 H new ATOM 0 HA CYS A 4 2.779 0.465 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.837 0.566 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.055 1.738 -5.007 1.00 0.00 H new ATOM 54 N HIS A 5 4.551 2.328 -1.302 1.00 0.00 N ATOM 55 CA HIS A 5 5.825 2.855 -0.916 1.00 0.00 C ATOM 56 C HIS A 5 6.024 2.145 0.381 1.00 0.00 C ATOM 57 O HIS A 5 5.010 1.918 1.041 1.00 0.00 O ATOM 58 CB HIS A 5 5.839 4.372 -0.568 1.00 0.00 C ATOM 59 CG HIS A 5 5.273 5.296 -1.605 1.00 0.00 C ATOM 60 ND1 HIS A 5 5.623 5.293 -2.928 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.370 6.290 -1.435 1.00 0.00 C ATOM 62 CE1 HIS A 5 4.942 6.251 -3.543 1.00 0.00 C ATOM 63 NE2 HIS A 5 4.173 6.871 -2.659 1.00 0.00 N ATOM 0 H HIS A 5 3.907 2.176 -0.526 1.00 0.00 H new ATOM 0 HA HIS A 5 6.553 2.728 -1.718 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.283 4.516 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.869 4.669 -0.371 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.894 6.572 -0.507 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.004 6.488 -4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.542 7.648 -2.857 1.00 0.00 H new ATOM 71 N PRO A 6 7.232 1.825 0.841 1.00 0.00 N ATOM 72 CA PRO A 6 7.459 1.215 2.146 1.00 0.00 C ATOM 73 C PRO A 6 7.293 2.242 3.241 1.00 0.00 C ATOM 74 O PRO A 6 7.410 1.893 4.412 1.00 0.00 O ATOM 75 CB PRO A 6 8.912 0.723 2.082 1.00 0.00 C ATOM 76 CG PRO A 6 9.590 1.649 1.064 1.00 0.00 C ATOM 77 CD PRO A 6 8.469 1.933 0.061 1.00 0.00 C ATOM 0 HA PRO A 6 6.756 0.411 2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.395 0.785 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.964 -0.319 1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.956 2.564 1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.446 1.169 0.589 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.574 2.925 -0.379 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.482 1.217 -0.761 1.00 0.00 H new ATOM 85 N ALA A 7 7.002 3.508 2.863 1.00 0.00 N ATOM 86 CA ALA A 7 6.654 4.594 3.743 1.00 0.00 C ATOM 87 C ALA A 7 5.274 4.388 4.297 1.00 0.00 C ATOM 88 O ALA A 7 4.922 4.966 5.321 1.00 0.00 O ATOM 89 CB ALA A 7 6.628 5.945 2.999 1.00 0.00 C ATOM 0 H ALA A 7 7.010 3.790 1.883 1.00 0.00 H new ATOM 0 HA ALA A 7 7.408 4.611 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.362 6.739 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.613 6.147 2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.891 5.904 2.197 1.00 0.00 H new ATOM 95 N CYS A 8 4.454 3.560 3.619 1.00 0.00 N ATOM 96 CA CYS A 8 3.145 3.205 4.106 1.00 0.00 C ATOM 97 C CYS A 8 3.323 2.086 5.080 1.00 0.00 C ATOM 98 O CYS A 8 2.965 2.207 6.250 1.00 0.00 O ATOM 99 CB CYS A 8 2.191 2.820 2.954 1.00 0.00 C ATOM 100 SG CYS A 8 1.579 4.363 2.202 1.00 0.00 S ATOM 0 H CYS A 8 4.697 3.131 2.726 1.00 0.00 H new ATOM 0 HA CYS A 8 2.679 4.059 4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.712 2.214 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.361 2.222 3.329 1.00 0.00 H new ATOM 105 N GLY A 9 3.913 0.965 4.646 1.00 0.00 N ATOM 106 CA GLY A 9 4.206 -0.108 5.534 1.00 0.00 C ATOM 107 C GLY A 9 4.510 -1.135 4.521 1.00 0.00 C ATOM 108 O GLY A 9 4.731 -0.780 3.362 1.00 0.00 O ATOM 0 H GLY A 9 4.188 0.801 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.049 0.103 6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.363 -0.375 6.171 1.00 0.00 H new ATOM 112 N LYS A 10 4.471 -2.421 4.917 1.00 0.00 N ATOM 113 CA LYS A 10 4.532 -3.529 3.996 1.00 0.00 C ATOM 114 C LYS A 10 3.136 -4.072 3.932 1.00 0.00 C ATOM 115 O LYS A 10 2.911 -5.279 3.956 1.00 0.00 O ATOM 116 CB LYS A 10 5.511 -4.638 4.446 1.00 0.00 C ATOM 117 CG LYS A 10 6.964 -4.150 4.615 1.00 0.00 C ATOM 118 CD LYS A 10 7.582 -3.549 3.337 1.00 0.00 C ATOM 119 CE LYS A 10 9.035 -3.082 3.512 1.00 0.00 C ATOM 120 NZ LYS A 10 9.943 -4.217 3.802 1.00 0.00 N ATOM 0 H LYS A 10 4.396 -2.703 5.894 1.00 0.00 H new ATOM 0 HA LYS A 10 4.903 -3.190 3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.165 -5.055 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.491 -5.447 3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.994 -3.401 5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.580 -4.987 4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.542 -4.293 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.975 -2.703 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.366 -2.573 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.089 -2.356 4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.927 -3.880 3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.705 -4.623 4.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.835 -4.945 3.067 1.00 0.00 H new ATOM 134 N TYR A 11 2.164 -3.148 3.837 1.00 0.00 N ATOM 135 CA TYR A 11 0.781 -3.381 3.643 1.00 0.00 C ATOM 136 C TYR A 11 0.662 -2.150 2.826 1.00 0.00 C ATOM 137 O TYR A 11 1.182 -1.109 3.233 1.00 0.00 O ATOM 138 CB TYR A 11 -0.124 -3.230 4.891 1.00 0.00 C ATOM 139 CG TYR A 11 0.241 -4.256 5.928 1.00 0.00 C ATOM 140 CD1 TYR A 11 0.005 -5.622 5.700 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.831 -3.861 7.141 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.354 -6.576 6.666 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.181 -4.812 8.109 1.00 0.00 C ATOM 144 CZ TYR A 11 0.942 -6.173 7.872 1.00 0.00 C ATOM 145 OH TYR A 11 1.294 -7.142 8.838 1.00 0.00 O ATOM 0 H TYR A 11 2.375 -2.152 3.903 1.00 0.00 H new ATOM 0 HA TYR A 11 0.498 -4.372 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.017 -2.228 5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.170 -3.347 4.607 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.449 -5.940 4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.017 -2.814 7.329 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.169 -7.624 6.480 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.635 -4.497 9.037 1.00 0.00 H new ATOM 0 HH TYR A 11 1.692 -6.699 9.616 1.00 0.00 H new ATOM 155 N TYR A 12 0.099 -2.263 1.633 1.00 0.00 N ATOM 156 CA TYR A 12 0.049 -1.229 0.656 1.00 0.00 C ATOM 157 C TYR A 12 -0.694 -1.980 -0.390 1.00 0.00 C ATOM 158 O TYR A 12 -1.025 -3.146 -0.156 1.00 0.00 O ATOM 159 CB TYR A 12 1.423 -0.690 0.140 1.00 0.00 C ATOM 160 CG TYR A 12 2.580 -1.672 0.095 1.00 0.00 C ATOM 161 CD1 TYR A 12 2.478 -3.008 -0.341 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.844 -1.202 0.479 1.00 0.00 C ATOM 163 CE1 TYR A 12 3.604 -3.843 -0.386 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.975 -2.022 0.428 1.00 0.00 C ATOM 165 CZ TYR A 12 4.860 -3.349 0.002 1.00 0.00 C ATOM 166 OH TYR A 12 6.015 -4.166 -0.020 1.00 0.00 O ATOM 0 H TYR A 12 -0.351 -3.124 1.322 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.386 -0.298 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.275 -0.295 -0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.716 0.149 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.517 -3.395 -0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.946 -0.183 0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.505 -4.866 -0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.939 -1.630 0.718 1.00 0.00 H new ATOM 0 HH TYR A 12 6.789 -3.646 0.282 1.00 0.00 H new ATOM 176 N SER A 13 -0.949 -1.360 -1.553 1.00 0.00 N ATOM 177 CA SER A 13 -1.708 -1.985 -2.596 1.00 0.00 C ATOM 178 C SER A 13 -0.820 -1.958 -3.789 1.00 0.00 C ATOM 179 O SER A 13 -1.176 -1.427 -4.841 1.00 0.00 O ATOM 180 CB SER A 13 -3.035 -1.245 -2.894 1.00 0.00 C ATOM 181 OG SER A 13 -3.821 -1.168 -1.706 1.00 0.00 O ATOM 0 H SER A 13 -0.628 -0.418 -1.776 1.00 0.00 H new ATOM 0 HA SER A 13 -2.000 -2.995 -2.307 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.827 -0.243 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.588 -1.769 -3.674 1.00 0.00 H new ATOM 0 HG SER A 13 -4.659 -0.698 -1.898 1.00 0.00 H new ATOM 187 N CYS A 14 0.365 -2.592 -3.666 1.00 0.00 N ATOM 188 CA CYS A 14 1.257 -2.820 -4.780 1.00 0.00 C ATOM 189 C CYS A 14 0.716 -4.019 -5.594 1.00 0.00 C ATOM 190 O CYS A 14 1.395 -5.041 -5.736 1.00 0.00 O ATOM 191 CB CYS A 14 2.699 -3.194 -4.348 1.00 0.00 C ATOM 192 SG CYS A 14 3.572 -1.911 -3.400 1.00 0.00 S ATOM 0 H CYS A 14 0.715 -2.955 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 14 1.297 -1.890 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.659 -4.104 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.281 -3.425 -5.240 1.00 0.00 H new