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 :FLIP no HD1:sc= -0.125 F(o=-1.1,f=-0.13) 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 -118:sc= 1.27 USER MOD Single : A 13 SER OG : rot 68:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.993 2.424 -0.703 1.00 0.00 N ATOM 11 CA ARG A 2 -4.016 1.381 -0.794 1.00 0.00 C ATOM 12 C ARG A 2 -2.831 2.277 -0.911 1.00 0.00 C ATOM 13 O ARG A 2 -3.018 3.459 -1.212 1.00 0.00 O ATOM 14 CB ARG A 2 -4.098 0.508 -2.074 1.00 0.00 C ATOM 15 CG ARG A 2 -5.323 -0.424 -2.177 1.00 0.00 C ATOM 16 CD ARG A 2 -5.257 -1.704 -1.325 1.00 0.00 C ATOM 17 NE ARG A 2 -5.462 -1.367 0.122 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.999 -2.141 1.150 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.248 -3.255 0.915 1.00 0.00 N ATOM 20 NH2 ARG A 2 -5.295 -1.786 2.436 1.00 0.00 N ATOM 0 HA ARG A 2 -4.073 0.647 0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.094 1.168 -2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.196 -0.101 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.211 0.139 -1.888 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.453 -0.710 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.020 -2.410 -1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.292 -2.192 -1.460 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.974 -0.515 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.022 -3.525 -0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.913 -3.818 1.697 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.855 -0.953 2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.956 -2.354 3.213 1.00 0.00 H new ATOM 34 N CYS A 3 -1.613 1.764 -0.670 1.00 0.00 N ATOM 35 CA CYS A 3 -0.426 2.568 -0.698 1.00 0.00 C ATOM 36 C CYS A 3 0.464 1.892 -1.687 1.00 0.00 C ATOM 37 O CYS A 3 0.395 0.674 -1.857 1.00 0.00 O ATOM 38 CB CYS A 3 0.268 2.588 0.678 1.00 0.00 C ATOM 39 SG CYS A 3 1.660 3.738 0.809 1.00 0.00 S ATOM 0 H CYS A 3 -1.446 0.781 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.652 3.603 -0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.470 2.845 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.623 1.583 0.905 1.00 0.00 H new ATOM 44 N CYS A 4 1.320 2.674 -2.366 1.00 0.00 N ATOM 45 CA CYS A 4 2.165 2.179 -3.411 1.00 0.00 C ATOM 46 C CYS A 4 3.413 3.001 -3.293 1.00 0.00 C ATOM 47 O CYS A 4 3.939 3.498 -4.282 1.00 0.00 O ATOM 48 CB CYS A 4 1.512 2.384 -4.807 1.00 0.00 C ATOM 49 SG CYS A 4 2.312 1.536 -6.211 1.00 0.00 S ATOM 0 H CYS A 4 1.429 3.672 -2.187 1.00 0.00 H new ATOM 0 HA CYS A 4 2.350 1.109 -3.318 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.476 2.050 -4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.491 3.453 -5.021 1.00 0.00 H new ATOM 54 N HIS A 5 3.945 3.180 -2.068 1.00 0.00 N ATOM 55 CA HIS A 5 5.246 3.763 -1.908 1.00 0.00 C ATOM 56 C HIS A 5 5.745 2.953 -0.757 1.00 0.00 C ATOM 57 O HIS A 5 4.894 2.501 0.009 1.00 0.00 O ATOM 58 CB HIS A 5 5.258 5.294 -1.626 1.00 0.00 C ATOM 59 CG HIS A 5 4.517 5.793 -0.407 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.573 5.387 0.883 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.805 6.964 -0.424 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.891 6.308 1.630 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.433 7.248 0.818 1.00 0.00 N flip ATOM 0 H HIS A 5 3.481 2.925 -1.196 1.00 0.00 H new ATOM 0 HA HIS A 5 5.854 3.726 -2.812 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.297 5.610 -1.538 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.844 5.798 -2.499 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.584 7.556 -1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.750 6.274 2.700 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.883 8.059 1.101 1.00 0.00 H new ATOM 71 N PRO A 6 7.044 2.701 -0.591 1.00 0.00 N ATOM 72 CA PRO A 6 7.547 1.661 0.298 1.00 0.00 C ATOM 73 C PRO A 6 7.618 2.154 1.718 1.00 0.00 C ATOM 74 O PRO A 6 8.063 1.410 2.588 1.00 0.00 O ATOM 75 CB PRO A 6 8.965 1.376 -0.224 1.00 0.00 C ATOM 76 CG PRO A 6 9.403 2.688 -0.882 1.00 0.00 C ATOM 77 CD PRO A 6 8.096 3.198 -1.486 1.00 0.00 C ATOM 0 HA PRO A 6 6.905 0.780 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.637 1.095 0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.967 0.553 -0.939 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.817 3.389 -0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.167 2.527 -1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.085 4.287 -1.541 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.959 2.826 -2.501 1.00 0.00 H new ATOM 85 N ALA A 7 7.173 3.395 1.987 1.00 0.00 N ATOM 86 CA ALA A 7 7.056 3.932 3.320 1.00 0.00 C ATOM 87 C ALA A 7 5.632 3.751 3.707 1.00 0.00 C ATOM 88 O ALA A 7 4.936 4.680 4.109 1.00 0.00 O ATOM 89 CB ALA A 7 7.419 5.428 3.406 1.00 0.00 C ATOM 0 H ALA A 7 6.884 4.049 1.260 1.00 0.00 H new ATOM 0 HA ALA A 7 7.752 3.415 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.310 5.770 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.450 5.571 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.754 6.002 2.761 1.00 0.00 H new ATOM 95 N CYS A 8 5.183 2.502 3.596 1.00 0.00 N ATOM 96 CA CYS A 8 3.928 2.045 4.051 1.00 0.00 C ATOM 97 C CYS A 8 4.385 0.660 4.279 1.00 0.00 C ATOM 98 O CYS A 8 5.161 0.149 3.475 1.00 0.00 O ATOM 99 CB CYS A 8 2.835 2.025 2.966 1.00 0.00 C ATOM 100 SG CYS A 8 2.051 3.650 2.788 1.00 0.00 S ATOM 0 H CYS A 8 5.736 1.764 3.159 1.00 0.00 H new ATOM 0 HA CYS A 8 3.476 2.624 4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.271 1.723 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.080 1.281 3.221 1.00 0.00 H new ATOM 105 N GLY A 9 3.952 0.053 5.391 1.00 0.00 N ATOM 106 CA GLY A 9 4.196 -1.339 5.676 1.00 0.00 C ATOM 107 C GLY A 9 3.150 -2.142 4.966 1.00 0.00 C ATOM 108 O GLY A 9 3.173 -2.284 3.748 1.00 0.00 O ATOM 0 H GLY A 9 3.418 0.532 6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.192 -1.628 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.155 -1.522 6.750 1.00 0.00 H new ATOM 112 N LYS A 10 2.146 -2.670 5.693 1.00 0.00 N ATOM 113 CA LYS A 10 1.242 -3.672 5.168 1.00 0.00 C ATOM 114 C LYS A 10 0.048 -3.045 4.496 1.00 0.00 C ATOM 115 O LYS A 10 -1.029 -3.633 4.433 1.00 0.00 O ATOM 116 CB LYS A 10 0.770 -4.637 6.278 1.00 0.00 C ATOM 117 CG LYS A 10 1.955 -5.381 6.918 1.00 0.00 C ATOM 118 CD LYS A 10 1.553 -6.383 8.011 1.00 0.00 C ATOM 119 CE LYS A 10 2.738 -7.248 8.462 1.00 0.00 C ATOM 120 NZ LYS A 10 2.331 -8.215 9.507 1.00 0.00 N ATOM 0 H LYS A 10 1.952 -2.404 6.658 1.00 0.00 H new ATOM 0 HA LYS A 10 1.798 -4.240 4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.233 -4.078 7.044 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.068 -5.359 5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.501 -5.911 6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.641 -4.649 7.346 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.152 -5.843 8.868 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.756 -7.026 7.638 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.146 -7.785 7.606 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.533 -6.608 8.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.153 -8.785 9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.964 -7.700 10.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.589 -8.840 9.132 1.00 0.00 H new ATOM 134 N TYR A 11 0.246 -1.828 3.959 1.00 0.00 N ATOM 135 CA TYR A 11 -0.680 -1.168 3.077 1.00 0.00 C ATOM 136 C TYR A 11 0.024 -1.038 1.750 1.00 0.00 C ATOM 137 O TYR A 11 -0.597 -0.651 0.755 1.00 0.00 O ATOM 138 CB TYR A 11 -1.089 0.246 3.568 1.00 0.00 C ATOM 139 CG TYR A 11 -2.092 0.142 4.695 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.694 -0.138 6.017 1.00 0.00 C ATOM 141 CD2 TYR A 11 -3.459 0.321 4.429 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.646 -0.253 7.041 1.00 0.00 C ATOM 143 CE2 TYR A 11 -4.414 0.210 5.448 1.00 0.00 C ATOM 144 CZ TYR A 11 -4.010 -0.078 6.759 1.00 0.00 C ATOM 145 OH TYR A 11 -4.958 -0.195 7.802 1.00 0.00 O ATOM 0 H TYR A 11 1.084 -1.277 4.144 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.598 -1.752 3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.207 0.790 3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.517 0.815 2.743 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.646 -0.265 6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.779 0.548 3.423 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.329 -0.477 8.049 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.462 0.346 5.223 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.858 -0.045 7.444 1.00 0.00 H new ATOM 155 N TYR A 12 1.344 -1.375 1.694 1.00 0.00 N ATOM 156 CA TYR A 12 2.160 -1.279 0.507 1.00 0.00 C ATOM 157 C TYR A 12 1.715 -2.375 -0.416 1.00 0.00 C ATOM 158 O TYR A 12 1.957 -3.554 -0.173 1.00 0.00 O ATOM 159 CB TYR A 12 3.680 -1.434 0.804 1.00 0.00 C ATOM 160 CG TYR A 12 4.540 -1.373 -0.430 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.440 -0.288 -1.314 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.420 -2.426 -0.736 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.211 -0.248 -2.480 1.00 0.00 C ATOM 164 CE2 TYR A 12 6.176 -2.401 -1.914 1.00 0.00 C ATOM 165 CZ TYR A 12 6.072 -1.307 -2.781 1.00 0.00 C ATOM 166 OH TYR A 12 6.748 -1.311 -4.015 1.00 0.00 O ATOM 0 H TYR A 12 1.856 -1.725 2.504 1.00 0.00 H new ATOM 0 HA TYR A 12 2.033 -0.289 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.990 -0.648 1.493 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.849 -2.385 1.309 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.762 0.523 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.513 -3.261 -0.057 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.141 0.599 -3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.836 -3.222 -2.153 1.00 0.00 H new ATOM 0 HH TYR A 12 6.470 -2.092 -4.538 1.00 0.00 H new ATOM 176 N SER A 13 1.012 -1.978 -1.488 1.00 0.00 N ATOM 177 CA SER A 13 0.257 -2.887 -2.305 1.00 0.00 C ATOM 178 C SER A 13 0.868 -2.945 -3.672 1.00 0.00 C ATOM 179 O SER A 13 0.197 -3.264 -4.650 1.00 0.00 O ATOM 180 CB SER A 13 -1.195 -2.389 -2.409 1.00 0.00 C ATOM 181 OG SER A 13 -1.745 -2.251 -1.099 1.00 0.00 O ATOM 0 H SER A 13 0.963 -1.008 -1.798 1.00 0.00 H new ATOM 0 HA SER A 13 0.268 -3.882 -1.859 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.226 -1.433 -2.931 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.791 -3.091 -2.993 1.00 0.00 H new ATOM 0 HG SER A 13 -1.292 -1.520 -0.629 1.00 0.00 H new ATOM 187 N CYS A 14 2.176 -2.645 -3.765 1.00 0.00 N ATOM 188 CA CYS A 14 2.892 -2.701 -5.018 1.00 0.00 C ATOM 189 C CYS A 14 4.209 -3.454 -4.764 1.00 0.00 C ATOM 190 O CYS A 14 5.277 -3.029 -5.222 1.00 0.00 O ATOM 191 CB CYS A 14 3.218 -1.299 -5.587 1.00 0.00 C ATOM 192 SG CYS A 14 1.708 -0.391 -6.040 1.00 0.00 S ATOM 0 H CYS A 14 2.748 -2.361 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 14 2.262 -3.203 -5.752 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.779 -0.727 -4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.858 -1.401 -6.463 1.00 0.00 H new