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+ 172:sc= -0.24 (180deg=-0.349) USER MOD Single : A 4 TYR OH : rot 180: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= -0.0304 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.991 -0.080 1.773 1.00 0.00 N ATOM 2 CA GLY A 1 -8.467 -1.159 2.563 1.00 0.00 C ATOM 3 C GLY A 1 -7.370 -1.913 1.865 1.00 0.00 C ATOM 4 O GLY A 1 -7.341 -3.139 1.887 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.830 0.318 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.087 -0.763 3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.275 -1.848 2.810 1.00 0.00 H new ATOM 8 N ARG A 2 -6.461 -1.199 1.253 1.00 0.00 N ATOM 9 CA ARG A 2 -5.352 -1.829 0.568 1.00 0.00 C ATOM 10 C ARG A 2 -4.056 -1.186 0.938 1.00 0.00 C ATOM 11 O ARG A 2 -3.907 0.014 0.800 1.00 0.00 O ATOM 12 CB ARG A 2 -5.506 -1.809 -0.955 1.00 0.00 C ATOM 13 CG ARG A 2 -6.461 -2.835 -1.525 1.00 0.00 C ATOM 14 CD ARG A 2 -6.440 -2.775 -3.037 1.00 0.00 C ATOM 15 NE ARG A 2 -7.146 -3.895 -3.656 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.958 -4.299 -4.923 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.155 -3.610 -5.739 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.573 -5.381 -5.373 1.00 0.00 N ATOM 0 H ARG A 2 -6.463 -0.180 1.212 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.353 -2.870 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.843 -0.817 -1.256 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.525 -1.962 -1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.180 -3.833 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.470 -2.648 -1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.893 -1.839 -3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.406 -2.767 -3.382 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.825 -4.403 -3.089 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.681 -2.773 -5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.016 -3.922 -6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.191 -5.910 -4.757 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.429 -5.686 -6.336 1.00 0.00 H new ATOM 32 N CYS A 3 -3.144 -1.966 1.413 1.00 0.00 N ATOM 33 CA CYS A 3 -1.830 -1.502 1.735 1.00 0.00 C ATOM 34 C CYS A 3 -0.786 -2.355 1.079 1.00 0.00 C ATOM 35 O CYS A 3 -0.834 -3.588 1.137 1.00 0.00 O ATOM 36 CB CYS A 3 -1.585 -1.428 3.245 1.00 0.00 C ATOM 37 SG CYS A 3 -2.354 0.005 4.061 1.00 0.00 S ATOM 0 H CYS A 3 -3.289 -2.960 1.592 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.755 -0.486 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.963 -2.340 3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.510 -1.400 3.426 1.00 0.00 H new ATOM 42 N TYR A 4 0.106 -1.710 0.408 1.00 0.00 N ATOM 43 CA TYR A 4 1.230 -2.348 -0.187 1.00 0.00 C ATOM 44 C TYR A 4 2.438 -1.945 0.597 1.00 0.00 C ATOM 45 O TYR A 4 2.838 -0.765 0.586 1.00 0.00 O ATOM 46 CB TYR A 4 1.365 -1.963 -1.664 1.00 0.00 C ATOM 47 CG TYR A 4 0.194 -2.424 -2.499 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.871 -1.577 -2.781 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.143 -3.719 -2.980 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.950 -2.018 -3.521 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.925 -4.161 -3.722 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.966 -3.310 -3.988 1.00 0.00 C ATOM 53 OH TYR A 4 -3.038 -3.760 -4.705 1.00 0.00 O ATOM 0 H TYR A 4 0.073 -0.702 0.254 1.00 0.00 H new ATOM 0 HA TYR A 4 1.112 -3.431 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.459 -0.880 -1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.283 -2.394 -2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.854 -0.560 -2.417 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.958 -4.396 -2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.775 -1.353 -3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.944 -5.175 -4.094 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.891 -4.694 -4.962 1.00 0.00 H new ATOM 63 N LYS A 5 2.967 -2.881 1.337 1.00 0.00 N ATOM 64 CA LYS A 5 4.101 -2.625 2.172 1.00 0.00 C ATOM 65 C LYS A 5 5.364 -2.626 1.347 1.00 0.00 C ATOM 66 O LYS A 5 5.870 -3.674 0.937 1.00 0.00 O ATOM 67 CB LYS A 5 4.173 -3.619 3.330 1.00 0.00 C ATOM 68 CG LYS A 5 2.996 -3.512 4.297 1.00 0.00 C ATOM 69 CD LYS A 5 3.125 -4.473 5.471 1.00 0.00 C ATOM 70 CE LYS A 5 3.054 -5.928 5.040 1.00 0.00 C ATOM 71 NZ LYS A 5 3.242 -6.843 6.180 1.00 0.00 N ATOM 0 H LYS A 5 2.622 -3.840 1.376 1.00 0.00 H new ATOM 0 HA LYS A 5 3.991 -1.635 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.212 -4.631 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.101 -3.458 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.928 -2.491 4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.069 -3.718 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.072 -4.294 5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.332 -4.271 6.191 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.089 -6.123 4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.818 -6.122 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.187 -7.827 5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.173 -6.674 6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.498 -6.674 6.887 1.00 0.00 H new ATOM 85 N SER A 6 5.772 -1.449 1.009 1.00 0.00 N ATOM 86 CA SER A 6 6.951 -1.166 0.253 1.00 0.00 C ATOM 87 C SER A 6 7.373 0.221 0.684 1.00 0.00 C ATOM 88 O SER A 6 6.780 0.757 1.614 1.00 0.00 O ATOM 89 CB SER A 6 6.618 -1.193 -1.245 1.00 0.00 C ATOM 90 OG SER A 6 6.057 -2.450 -1.612 1.00 0.00 O ATOM 0 H SER A 6 5.261 -0.605 1.268 1.00 0.00 H new ATOM 0 HA SER A 6 7.744 -1.895 0.421 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.917 -0.393 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.521 -1.008 -1.827 1.00 0.00 H new ATOM 0 HG SER A 6 5.849 -2.448 -2.570 1.00 0.00 H new ATOM 96 N LYS A 7 8.366 0.795 0.072 1.00 0.00 N ATOM 97 CA LYS A 7 8.739 2.142 0.408 1.00 0.00 C ATOM 98 C LYS A 7 8.704 3.019 -0.851 1.00 0.00 C ATOM 99 O LYS A 7 9.418 2.727 -1.820 1.00 0.00 O ATOM 100 CB LYS A 7 10.122 2.160 1.056 1.00 0.00 C ATOM 101 CG LYS A 7 10.538 3.523 1.586 1.00 0.00 C ATOM 102 CD LYS A 7 11.927 3.492 2.204 1.00 0.00 C ATOM 103 CE LYS A 7 12.005 2.541 3.394 1.00 0.00 C ATOM 104 NZ LYS A 7 13.349 2.537 3.989 1.00 0.00 N ATOM 0 H LYS A 7 8.930 0.358 -0.657 1.00 0.00 H new ATOM 0 HA LYS A 7 8.027 2.546 1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.137 1.442 1.876 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.859 1.825 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.518 4.250 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.817 3.858 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.652 3.188 1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.203 4.497 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.273 2.836 4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.744 1.532 3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.370 1.881 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.043 2.232 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.587 3.495 4.316 1.00 0.00 H new ATOM 118 N PRO A 8 7.850 4.066 -0.899 1.00 0.00 N ATOM 119 CA PRO A 8 6.898 4.408 0.182 1.00 0.00 C ATOM 120 C PRO A 8 5.677 3.463 0.211 1.00 0.00 C ATOM 121 O PRO A 8 5.250 2.952 -0.838 1.00 0.00 O ATOM 122 CB PRO A 8 6.446 5.826 -0.189 1.00 0.00 C ATOM 123 CG PRO A 8 6.584 5.887 -1.668 1.00 0.00 C ATOM 124 CD PRO A 8 7.774 5.033 -2.014 1.00 0.00 C ATOM 0 HA PRO A 8 7.355 4.324 1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.417 6.008 0.121 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.064 6.580 0.299 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.684 5.517 -2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.731 6.914 -2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.640 4.530 -2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.684 5.628 -2.091 1.00 0.00 H new ATOM 132 N PRO A 9 5.135 3.187 1.409 1.00 0.00 N ATOM 133 CA PRO A 9 3.976 2.311 1.564 1.00 0.00 C ATOM 134 C PRO A 9 2.708 2.932 0.993 1.00 0.00 C ATOM 135 O PRO A 9 2.272 4.014 1.424 1.00 0.00 O ATOM 136 CB PRO A 9 3.856 2.112 3.078 1.00 0.00 C ATOM 137 CG PRO A 9 4.574 3.267 3.687 1.00 0.00 C ATOM 138 CD PRO A 9 5.639 3.675 2.710 1.00 0.00 C ATOM 0 HA PRO A 9 4.102 1.374 1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.812 2.090 3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.301 1.166 3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.888 4.092 3.879 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.013 2.988 4.645 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.782 4.756 2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.601 3.228 2.959 1.00 0.00 H new ATOM 146 N ILE A 10 2.132 2.262 0.035 1.00 0.00 N ATOM 147 CA ILE A 10 0.960 2.746 -0.648 1.00 0.00 C ATOM 148 C ILE A 10 -0.286 2.177 0.015 1.00 0.00 C ATOM 149 O ILE A 10 -0.476 0.955 0.041 1.00 0.00 O ATOM 150 CB ILE A 10 0.980 2.328 -2.142 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.276 2.805 -2.816 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.236 2.893 -2.873 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.424 2.357 -4.255 1.00 0.00 C ATOM 0 H ILE A 10 2.463 1.357 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 10 0.951 3.834 -0.589 1.00 0.00 H new ATOM 0 HB ILE A 10 0.941 1.240 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.313 3.894 -2.780 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.128 2.438 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.205 2.590 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.147 2.512 -2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.225 3.981 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.364 2.734 -4.659 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.421 1.268 -4.299 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.594 2.746 -4.844 1.00 0.00 H new ATOM 165 N CYS A 11 -1.103 3.036 0.565 1.00 0.00 N ATOM 166 CA CYS A 11 -2.330 2.608 1.192 1.00 0.00 C ATOM 167 C CYS A 11 -3.533 3.328 0.608 1.00 0.00 C ATOM 168 O CYS A 11 -3.501 4.534 0.364 1.00 0.00 O ATOM 169 CB CYS A 11 -2.280 2.742 2.720 1.00 0.00 C ATOM 170 SG CYS A 11 -1.142 1.564 3.548 1.00 0.00 S ATOM 0 H CYS A 11 -0.941 4.043 0.592 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.442 1.546 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.979 3.758 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.284 2.599 3.118 1.00 0.00 H new ATOM 175 N PHE A 12 -4.550 2.564 0.332 1.00 0.00 N ATOM 176 CA PHE A 12 -5.796 3.034 -0.221 1.00 0.00 C ATOM 177 C PHE A 12 -6.865 2.930 0.848 1.00 0.00 C ATOM 178 O PHE A 12 -6.969 1.878 1.501 1.00 0.00 O ATOM 179 CB PHE A 12 -6.209 2.192 -1.437 1.00 0.00 C ATOM 180 CG PHE A 12 -5.241 2.229 -2.589 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.179 1.343 -2.653 1.00 0.00 C ATOM 182 CD2 PHE A 12 -5.403 3.146 -3.612 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.301 1.374 -3.713 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.524 3.181 -4.673 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.472 2.291 -4.722 1.00 0.00 C ATOM 0 H PHE A 12 -4.538 1.556 0.491 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.675 4.067 -0.547 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.334 1.157 -1.119 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.182 2.538 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.038 0.620 -1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.228 3.842 -3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.477 0.677 -3.752 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.659 3.904 -5.464 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.783 2.315 -5.553 1.00 0.00 H new ATOM 195 N PRO A 13 -7.677 4.000 1.036 1.00 0.00 N ATOM 196 CA PRO A 13 -8.735 4.075 2.083 1.00 0.00 C ATOM 197 C PRO A 13 -9.721 2.898 2.035 1.00 0.00 C ATOM 198 O PRO A 13 -10.326 2.528 3.052 1.00 0.00 O ATOM 199 CB PRO A 13 -9.465 5.391 1.759 1.00 0.00 C ATOM 200 CG PRO A 13 -9.044 5.743 0.373 1.00 0.00 C ATOM 201 CD PRO A 13 -7.647 5.237 0.237 1.00 0.00 C ATOM 0 HA PRO A 13 -8.305 4.034 3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.546 5.267 1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.192 6.176 2.464 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.701 5.283 -0.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.088 6.820 0.212 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.385 5.042 -0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.918 5.950 0.621 1.00 0.00 H new ATOM 209 N ASP A 14 -9.839 2.296 0.866 1.00 0.00 N ATOM 210 CA ASP A 14 -10.719 1.154 0.636 1.00 0.00 C ATOM 211 C ASP A 14 -10.261 -0.057 1.429 1.00 0.00 C ATOM 212 O ASP A 14 -11.061 -0.940 1.751 1.00 0.00 O ATOM 213 CB ASP A 14 -10.781 0.813 -0.851 1.00 0.00 C ATOM 214 CG ASP A 14 -11.329 1.944 -1.676 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.553 2.011 -1.879 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.533 2.812 -2.129 1.00 0.00 O ATOM 0 H ASP A 14 -9.322 2.586 0.036 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.717 1.430 0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.782 0.560 -1.205 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.403 -0.071 -0.993 1.00 0.00 H new