USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 169:sc= -0.228 (180deg=-0.408) USER MOD Single : A 4 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.723 -0.244 1.714 1.00 0.00 N ATOM 2 CA GLY A 1 -8.105 -1.257 2.528 1.00 0.00 C ATOM 3 C GLY A 1 -6.996 -1.957 1.801 1.00 0.00 C ATOM 4 O GLY A 1 -6.948 -3.182 1.756 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.595 0.087 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.713 -0.803 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.856 -1.986 2.834 1.00 0.00 H new ATOM 8 N ARG A 2 -6.109 -1.191 1.220 1.00 0.00 N ATOM 9 CA ARG A 2 -4.995 -1.753 0.502 1.00 0.00 C ATOM 10 C ARG A 2 -3.748 -0.963 0.805 1.00 0.00 C ATOM 11 O ARG A 2 -3.655 0.213 0.458 1.00 0.00 O ATOM 12 CB ARG A 2 -5.266 -1.767 -1.015 1.00 0.00 C ATOM 13 CG ARG A 2 -4.125 -2.346 -1.868 1.00 0.00 C ATOM 14 CD ARG A 2 -3.866 -3.815 -1.554 1.00 0.00 C ATOM 15 NE ARG A 2 -5.042 -4.647 -1.823 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.202 -5.926 -1.445 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.249 -6.569 -0.761 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.323 -6.558 -1.752 1.00 0.00 N ATOM 0 H ARG A 2 -6.137 -0.171 1.231 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.856 -2.784 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.171 -2.345 -1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.465 -0.747 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.372 -2.239 -2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.215 -1.772 -1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.026 -4.171 -2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.581 -3.918 -0.507 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.807 -4.217 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.383 -6.088 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.388 -7.540 -0.482 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.056 -6.074 -2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.455 -7.529 -1.470 1.00 0.00 H new ATOM 32 N CYS A 3 -2.826 -1.585 1.470 1.00 0.00 N ATOM 33 CA CYS A 3 -1.562 -0.977 1.783 1.00 0.00 C ATOM 34 C CYS A 3 -0.442 -1.835 1.268 1.00 0.00 C ATOM 35 O CYS A 3 -0.472 -3.062 1.406 1.00 0.00 O ATOM 36 CB CYS A 3 -1.398 -0.755 3.287 1.00 0.00 C ATOM 37 SG CYS A 3 -2.509 0.501 3.999 1.00 0.00 S ATOM 0 H CYS A 3 -2.926 -2.539 1.816 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.531 -0.002 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.566 -1.702 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.367 -0.463 3.487 1.00 0.00 H new ATOM 42 N TYR A 4 0.506 -1.215 0.640 1.00 0.00 N ATOM 43 CA TYR A 4 1.666 -1.913 0.143 1.00 0.00 C ATOM 44 C TYR A 4 2.698 -1.985 1.241 1.00 0.00 C ATOM 45 O TYR A 4 2.739 -1.113 2.125 1.00 0.00 O ATOM 46 CB TYR A 4 2.264 -1.186 -1.066 1.00 0.00 C ATOM 47 CG TYR A 4 1.342 -1.073 -2.254 1.00 0.00 C ATOM 48 CD1 TYR A 4 1.353 -2.015 -3.269 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.471 -0.016 -2.362 1.00 0.00 C ATOM 50 CE1 TYR A 4 0.517 -1.889 -4.358 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.366 0.118 -3.431 1.00 0.00 C ATOM 52 CZ TYR A 4 -0.342 -0.815 -4.430 1.00 0.00 C ATOM 53 OH TYR A 4 -1.169 -0.671 -5.508 1.00 0.00 O ATOM 0 H TYR A 4 0.505 -0.212 0.454 1.00 0.00 H new ATOM 0 HA TYR A 4 1.369 -2.914 -0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.563 -0.184 -0.759 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.170 -1.708 -1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.025 -2.859 -3.207 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.448 0.729 -1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.536 -2.626 -5.147 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.044 0.957 -3.488 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.395 -1.554 -5.867 1.00 0.00 H new ATOM 63 N LYS A 5 3.505 -3.010 1.214 1.00 0.00 N ATOM 64 CA LYS A 5 4.571 -3.135 2.177 1.00 0.00 C ATOM 65 C LYS A 5 5.865 -2.629 1.570 1.00 0.00 C ATOM 66 O LYS A 5 6.886 -2.489 2.254 1.00 0.00 O ATOM 67 CB LYS A 5 4.708 -4.571 2.690 1.00 0.00 C ATOM 68 CG LYS A 5 5.028 -5.611 1.622 1.00 0.00 C ATOM 69 CD LYS A 5 5.119 -7.007 2.216 1.00 0.00 C ATOM 70 CE LYS A 5 3.787 -7.449 2.812 1.00 0.00 C ATOM 71 NZ LYS A 5 3.870 -8.784 3.421 1.00 0.00 N ATOM 0 H LYS A 5 3.447 -3.771 0.538 1.00 0.00 H new ATOM 0 HA LYS A 5 4.330 -2.522 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.492 -4.597 3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.779 -4.854 3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.258 -5.592 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.971 -5.358 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.425 -7.713 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.888 -7.026 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.469 -6.727 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.025 -7.453 2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.943 -9.045 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.148 -9.479 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.578 -8.775 4.183 1.00 0.00 H new ATOM 85 N SER A 6 5.827 -2.384 0.288 1.00 0.00 N ATOM 86 CA SER A 6 6.928 -1.797 -0.400 1.00 0.00 C ATOM 87 C SER A 6 6.863 -0.294 -0.178 1.00 0.00 C ATOM 88 O SER A 6 5.846 0.336 -0.478 1.00 0.00 O ATOM 89 CB SER A 6 6.824 -2.120 -1.879 1.00 0.00 C ATOM 90 OG SER A 6 6.674 -3.524 -2.076 1.00 0.00 O ATOM 0 H SER A 6 5.023 -2.590 -0.305 1.00 0.00 H new ATOM 0 HA SER A 6 7.876 -2.187 -0.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.974 -1.593 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.716 -1.768 -2.397 1.00 0.00 H new ATOM 0 HG SER A 6 6.607 -3.714 -3.035 1.00 0.00 H new ATOM 96 N LYS A 7 7.902 0.260 0.388 1.00 0.00 N ATOM 97 CA LYS A 7 7.933 1.673 0.681 1.00 0.00 C ATOM 98 C LYS A 7 8.218 2.486 -0.579 1.00 0.00 C ATOM 99 O LYS A 7 9.016 2.056 -1.424 1.00 0.00 O ATOM 100 CB LYS A 7 8.949 1.972 1.781 1.00 0.00 C ATOM 101 CG LYS A 7 8.621 1.290 3.093 1.00 0.00 C ATOM 102 CD LYS A 7 9.626 1.628 4.168 1.00 0.00 C ATOM 103 CE LYS A 7 9.252 0.963 5.478 1.00 0.00 C ATOM 104 NZ LYS A 7 10.214 1.252 6.549 1.00 0.00 N ATOM 0 H LYS A 7 8.745 -0.247 0.658 1.00 0.00 H new ATOM 0 HA LYS A 7 6.950 1.970 1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.938 1.654 1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.997 3.049 1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.625 1.590 3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.596 0.210 2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.619 1.302 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.672 2.709 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.261 1.300 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.191 -0.115 5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.914 0.775 7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.155 0.907 6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.255 2.278 6.711 1.00 0.00 H new ATOM 118 N PRO A 8 7.573 3.656 -0.752 1.00 0.00 N ATOM 119 CA PRO A 8 6.603 4.215 0.213 1.00 0.00 C ATOM 120 C PRO A 8 5.278 3.429 0.238 1.00 0.00 C ATOM 121 O PRO A 8 4.700 3.137 -0.820 1.00 0.00 O ATOM 122 CB PRO A 8 6.362 5.632 -0.318 1.00 0.00 C ATOM 123 CG PRO A 8 6.637 5.534 -1.776 1.00 0.00 C ATOM 124 CD PRO A 8 7.743 4.536 -1.920 1.00 0.00 C ATOM 0 HA PRO A 8 6.978 4.177 1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.340 5.959 -0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.022 6.354 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.749 5.213 -2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.929 6.502 -2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.662 3.981 -2.855 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.720 5.018 -1.919 1.00 0.00 H new ATOM 132 N PRO A 9 4.782 3.061 1.438 1.00 0.00 N ATOM 133 CA PRO A 9 3.548 2.307 1.575 1.00 0.00 C ATOM 134 C PRO A 9 2.352 3.133 1.176 1.00 0.00 C ATOM 135 O PRO A 9 1.931 4.062 1.894 1.00 0.00 O ATOM 136 CB PRO A 9 3.474 1.960 3.064 1.00 0.00 C ATOM 137 CG PRO A 9 4.832 2.232 3.582 1.00 0.00 C ATOM 138 CD PRO A 9 5.369 3.344 2.747 1.00 0.00 C ATOM 0 HA PRO A 9 3.540 1.427 0.932 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.727 2.567 3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.195 0.917 3.214 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.800 2.513 4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.464 1.347 3.508 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.066 4.320 3.126 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.458 3.339 2.714 1.00 0.00 H new ATOM 146 N ILE A 10 1.864 2.863 0.008 1.00 0.00 N ATOM 147 CA ILE A 10 0.706 3.515 -0.495 1.00 0.00 C ATOM 148 C ILE A 10 -0.523 2.818 0.072 1.00 0.00 C ATOM 149 O ILE A 10 -0.663 1.596 -0.047 1.00 0.00 O ATOM 150 CB ILE A 10 0.691 3.501 -2.054 1.00 0.00 C ATOM 151 CG1 ILE A 10 1.928 4.234 -2.625 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.591 4.094 -2.605 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.067 5.685 -2.187 1.00 0.00 C ATOM 0 H ILE A 10 2.266 2.175 -0.628 1.00 0.00 H new ATOM 0 HA ILE A 10 0.708 4.560 -0.186 1.00 0.00 H new ATOM 0 HB ILE A 10 0.734 2.460 -2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.825 3.691 -2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.883 4.200 -3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.565 4.067 -3.694 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.443 3.515 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.688 5.127 -2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.962 6.117 -2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.191 6.248 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.148 5.731 -1.101 1.00 0.00 H new ATOM 165 N CYS A 11 -1.344 3.567 0.747 1.00 0.00 N ATOM 166 CA CYS A 11 -2.545 3.054 1.326 1.00 0.00 C ATOM 167 C CYS A 11 -3.751 3.651 0.681 1.00 0.00 C ATOM 168 O CYS A 11 -3.886 4.866 0.592 1.00 0.00 O ATOM 169 CB CYS A 11 -2.592 3.286 2.836 1.00 0.00 C ATOM 170 SG CYS A 11 -1.460 2.230 3.795 1.00 0.00 S ATOM 0 H CYS A 11 -1.195 4.562 0.912 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.547 1.979 1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.354 4.330 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.611 3.117 3.186 1.00 0.00 H new ATOM 175 N PHE A 12 -4.586 2.802 0.187 1.00 0.00 N ATOM 176 CA PHE A 12 -5.844 3.198 -0.356 1.00 0.00 C ATOM 177 C PHE A 12 -6.892 2.966 0.717 1.00 0.00 C ATOM 178 O PHE A 12 -6.900 1.880 1.331 1.00 0.00 O ATOM 179 CB PHE A 12 -6.183 2.393 -1.613 1.00 0.00 C ATOM 180 CG PHE A 12 -5.200 2.555 -2.741 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.126 3.744 -3.446 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.368 1.513 -3.108 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.237 3.889 -4.491 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.480 1.655 -4.151 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.414 2.843 -4.844 1.00 0.00 C ATOM 0 H PHE A 12 -4.413 1.798 0.148 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.811 4.248 -0.648 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.242 1.337 -1.348 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.171 2.690 -1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.771 4.567 -3.175 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.415 0.577 -2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.187 4.822 -5.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.835 0.834 -4.426 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.718 2.954 -5.663 1.00 0.00 H new ATOM 195 N PRO A 13 -7.776 3.964 0.978 1.00 0.00 N ATOM 196 CA PRO A 13 -8.806 3.904 2.043 1.00 0.00 C ATOM 197 C PRO A 13 -9.735 2.682 1.939 1.00 0.00 C ATOM 198 O PRO A 13 -10.387 2.301 2.915 1.00 0.00 O ATOM 199 CB PRO A 13 -9.604 5.209 1.868 1.00 0.00 C ATOM 200 CG PRO A 13 -9.237 5.718 0.515 1.00 0.00 C ATOM 201 CD PRO A 13 -7.838 5.243 0.252 1.00 0.00 C ATOM 0 HA PRO A 13 -8.340 3.802 3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.676 5.027 1.942 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.349 5.932 2.643 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.925 5.341 -0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.291 6.806 0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.651 5.111 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.096 5.952 0.620 1.00 0.00 H new ATOM 209 N ASP A 14 -9.763 2.059 0.768 1.00 0.00 N ATOM 210 CA ASP A 14 -10.542 0.834 0.539 1.00 0.00 C ATOM 211 C ASP A 14 -9.996 -0.318 1.389 1.00 0.00 C ATOM 212 O ASP A 14 -10.732 -1.229 1.770 1.00 0.00 O ATOM 213 CB ASP A 14 -10.499 0.452 -0.944 1.00 0.00 C ATOM 214 CG ASP A 14 -11.227 -0.835 -1.270 1.00 0.00 C ATOM 215 OD1 ASP A 14 -10.560 -1.865 -1.494 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.481 -0.832 -1.324 1.00 0.00 O ATOM 0 H ASP A 14 -9.250 2.382 -0.052 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.575 1.023 0.830 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.934 1.262 -1.530 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.458 0.357 -1.254 1.00 0.00 H new