USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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+ 163:sc= -0.446 (180deg=-0.837) 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 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.452 -1.160 1.548 1.00 0.00 N ATOM 2 CA GLY A 1 -7.892 -2.386 2.025 1.00 0.00 C ATOM 3 C GLY A 1 -6.843 -2.840 1.076 1.00 0.00 C ATOM 4 O GLY A 1 -6.843 -3.983 0.618 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.359 -0.983 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.465 -2.244 3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.670 -3.144 2.118 1.00 0.00 H new ATOM 8 N ARG A 2 -5.953 -1.936 0.755 1.00 0.00 N ATOM 9 CA ARG A 2 -4.948 -2.207 -0.227 1.00 0.00 C ATOM 10 C ARG A 2 -3.624 -1.662 0.251 1.00 0.00 C ATOM 11 O ARG A 2 -3.341 -0.480 0.094 1.00 0.00 O ATOM 12 CB ARG A 2 -5.342 -1.537 -1.532 1.00 0.00 C ATOM 13 CG ARG A 2 -4.622 -2.023 -2.774 1.00 0.00 C ATOM 14 CD ARG A 2 -5.114 -1.247 -3.983 1.00 0.00 C ATOM 15 NE ARG A 2 -6.584 -1.236 -4.046 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.327 -0.374 -4.753 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.748 0.477 -5.613 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.645 -0.371 -4.594 1.00 0.00 N ATOM 0 H ARG A 2 -5.908 -1.003 1.165 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.856 -3.282 -0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.413 -1.676 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.170 -0.465 -1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.546 -1.892 -2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.800 -3.089 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.742 -0.224 -3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.712 -1.693 -4.893 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.080 -1.945 -3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.735 0.471 -5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.321 1.130 -6.148 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.081 -1.020 -3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.221 0.281 -5.127 1.00 0.00 H new ATOM 32 N ALA A 3 -2.878 -2.487 0.904 1.00 0.00 N ATOM 33 CA ALA A 3 -1.561 -2.148 1.370 1.00 0.00 C ATOM 34 C ALA A 3 -0.506 -2.872 0.598 1.00 0.00 C ATOM 35 O ALA A 3 -0.608 -4.082 0.356 1.00 0.00 O ATOM 36 CB ALA A 3 -1.405 -2.430 2.865 1.00 0.00 C ATOM 0 H ALA A 3 -3.165 -3.437 1.138 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.433 -1.078 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.397 -2.162 3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.131 -1.840 3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.575 -3.490 3.055 1.00 0.00 H new ATOM 41 N TYR A 4 0.496 -2.139 0.218 1.00 0.00 N ATOM 42 CA TYR A 4 1.622 -2.675 -0.482 1.00 0.00 C ATOM 43 C TYR A 4 2.796 -2.721 0.467 1.00 0.00 C ATOM 44 O TYR A 4 2.881 -1.905 1.395 1.00 0.00 O ATOM 45 CB TYR A 4 1.967 -1.809 -1.705 1.00 0.00 C ATOM 46 CG TYR A 4 0.875 -1.739 -2.761 1.00 0.00 C ATOM 47 CD1 TYR A 4 0.872 -2.606 -3.842 1.00 0.00 C ATOM 48 CD2 TYR A 4 -0.145 -0.802 -2.678 1.00 0.00 C ATOM 49 CE1 TYR A 4 -0.110 -2.538 -4.808 1.00 0.00 C ATOM 50 CE2 TYR A 4 -1.131 -0.729 -3.636 1.00 0.00 C ATOM 51 CZ TYR A 4 -1.108 -1.597 -4.698 1.00 0.00 C ATOM 52 OH TYR A 4 -2.085 -1.521 -5.658 1.00 0.00 O ATOM 0 H TYR A 4 0.555 -1.135 0.389 1.00 0.00 H new ATOM 0 HA TYR A 4 1.385 -3.678 -0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.191 -0.798 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.875 -2.199 -2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.652 -3.348 -3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.166 -0.116 -1.844 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.096 -3.219 -5.646 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.917 0.007 -3.552 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.713 -0.804 -5.429 1.00 0.00 H new ATOM 62 N LYS A 5 3.692 -3.654 0.250 1.00 0.00 N ATOM 63 CA LYS A 5 4.859 -3.809 1.107 1.00 0.00 C ATOM 64 C LYS A 5 6.034 -3.027 0.541 1.00 0.00 C ATOM 65 O LYS A 5 7.121 -2.987 1.116 1.00 0.00 O ATOM 66 CB LYS A 5 5.219 -5.293 1.263 1.00 0.00 C ATOM 67 CG LYS A 5 5.656 -5.993 -0.022 1.00 0.00 C ATOM 68 CD LYS A 5 5.909 -7.477 0.211 1.00 0.00 C ATOM 69 CE LYS A 5 4.626 -8.207 0.592 1.00 0.00 C ATOM 70 NZ LYS A 5 4.840 -9.643 0.834 1.00 0.00 N ATOM 0 H LYS A 5 3.641 -4.325 -0.516 1.00 0.00 H new ATOM 0 HA LYS A 5 4.623 -3.411 2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.020 -5.381 1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.355 -5.819 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.887 -5.869 -0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.563 -5.523 -0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.328 -7.922 -0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.649 -7.602 1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.205 -7.750 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.892 -8.082 -0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.937 -10.090 1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.216 -10.088 -0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.519 -9.767 1.612 1.00 0.00 H new ATOM 84 N SER A 6 5.798 -2.414 -0.586 1.00 0.00 N ATOM 85 CA SER A 6 6.780 -1.626 -1.262 1.00 0.00 C ATOM 86 C SER A 6 6.852 -0.228 -0.648 1.00 0.00 C ATOM 87 O SER A 6 5.985 0.152 0.165 1.00 0.00 O ATOM 88 CB SER A 6 6.408 -1.566 -2.734 1.00 0.00 C ATOM 89 OG SER A 6 6.272 -2.887 -3.244 1.00 0.00 O ATOM 0 H SER A 6 4.899 -2.452 -1.066 1.00 0.00 H new ATOM 0 HA SER A 6 7.768 -2.075 -1.157 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.475 -1.018 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.174 -1.027 -3.292 1.00 0.00 H new ATOM 0 HG SER A 6 6.030 -2.848 -4.193 1.00 0.00 H new ATOM 95 N LYS A 7 7.881 0.499 -0.999 1.00 0.00 N ATOM 96 CA LYS A 7 8.080 1.835 -0.505 1.00 0.00 C ATOM 97 C LYS A 7 7.951 2.836 -1.648 1.00 0.00 C ATOM 98 O LYS A 7 8.387 2.552 -2.769 1.00 0.00 O ATOM 99 CB LYS A 7 9.425 1.949 0.211 1.00 0.00 C ATOM 100 CG LYS A 7 10.640 1.566 -0.630 1.00 0.00 C ATOM 101 CD LYS A 7 11.910 1.533 0.207 1.00 0.00 C ATOM 102 CE LYS A 7 12.240 2.892 0.805 1.00 0.00 C ATOM 103 NZ LYS A 7 13.412 2.831 1.694 1.00 0.00 N ATOM 0 H LYS A 7 8.608 0.178 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 7 7.308 2.067 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.550 2.976 0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.402 1.316 1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.476 0.588 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.759 2.280 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.796 0.803 1.009 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.742 1.199 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.430 3.605 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.380 3.261 1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.604 3.777 2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.222 2.170 2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.239 2.503 1.156 1.00 0.00 H new ATOM 117 N PRO A 8 7.344 4.014 -1.416 1.00 0.00 N ATOM 118 CA PRO A 8 6.807 4.429 -0.097 1.00 0.00 C ATOM 119 C PRO A 8 5.581 3.593 0.316 1.00 0.00 C ATOM 120 O PRO A 8 5.025 2.872 -0.514 1.00 0.00 O ATOM 121 CB PRO A 8 6.401 5.891 -0.344 1.00 0.00 C ATOM 122 CG PRO A 8 6.111 5.954 -1.796 1.00 0.00 C ATOM 123 CD PRO A 8 7.100 5.036 -2.443 1.00 0.00 C ATOM 0 HA PRO A 8 7.528 4.296 0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.528 6.166 0.248 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.202 6.577 -0.069 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.089 5.640 -2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.215 6.971 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.702 4.598 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.017 5.560 -2.713 1.00 0.00 H new ATOM 131 N PRO A 9 5.168 3.646 1.604 1.00 0.00 N ATOM 132 CA PRO A 9 4.017 2.891 2.082 1.00 0.00 C ATOM 133 C PRO A 9 2.720 3.332 1.404 1.00 0.00 C ATOM 134 O PRO A 9 2.119 4.356 1.763 1.00 0.00 O ATOM 135 CB PRO A 9 3.960 3.168 3.592 1.00 0.00 C ATOM 136 CG PRO A 9 5.268 3.795 3.938 1.00 0.00 C ATOM 137 CD PRO A 9 5.790 4.432 2.681 1.00 0.00 C ATOM 0 HA PRO A 9 4.120 1.830 1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.131 3.832 3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.807 2.246 4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.144 4.538 4.725 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.968 3.048 4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.511 5.484 2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.878 4.387 2.632 1.00 0.00 H new ATOM 145 N ILE A 10 2.345 2.603 0.388 1.00 0.00 N ATOM 146 CA ILE A 10 1.142 2.866 -0.356 1.00 0.00 C ATOM 147 C ILE A 10 0.009 2.022 0.214 1.00 0.00 C ATOM 148 O ILE A 10 0.012 0.782 0.079 1.00 0.00 O ATOM 149 CB ILE A 10 1.336 2.540 -1.868 1.00 0.00 C ATOM 150 CG1 ILE A 10 2.500 3.364 -2.447 1.00 0.00 C ATOM 151 CG2 ILE A 10 0.054 2.819 -2.648 1.00 0.00 C ATOM 152 CD1 ILE A 10 2.842 3.032 -3.887 1.00 0.00 C ATOM 0 H ILE A 10 2.873 1.799 0.049 1.00 0.00 H new ATOM 0 HA ILE A 10 0.899 3.925 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 10 1.574 1.480 -1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.249 4.423 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.384 3.206 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.211 2.585 -3.701 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.753 2.201 -2.255 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.212 3.871 -2.546 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.672 3.657 -4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.126 1.982 -3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.974 3.218 -4.519 1.00 0.00 H new ATOM 164 N ALA A 11 -0.907 2.666 0.913 1.00 0.00 N ATOM 165 CA ALA A 11 -2.048 1.988 1.475 1.00 0.00 C ATOM 166 C ALA A 11 -3.311 2.747 1.169 1.00 0.00 C ATOM 167 O ALA A 11 -3.376 3.978 1.315 1.00 0.00 O ATOM 168 CB ALA A 11 -1.951 1.771 3.002 1.00 0.00 C ATOM 0 H ALA A 11 -0.877 3.668 1.103 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.066 1.003 1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.845 1.255 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.071 1.168 3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.868 2.736 3.502 1.00 0.00 H new ATOM 173 N PHE A 12 -4.277 2.043 0.719 1.00 0.00 N ATOM 174 CA PHE A 12 -5.570 2.586 0.447 1.00 0.00 C ATOM 175 C PHE A 12 -6.529 2.066 1.484 1.00 0.00 C ATOM 176 O PHE A 12 -6.531 0.852 1.749 1.00 0.00 O ATOM 177 CB PHE A 12 -6.064 2.183 -0.949 1.00 0.00 C ATOM 178 CG PHE A 12 -5.280 2.765 -2.089 1.00 0.00 C ATOM 179 CD1 PHE A 12 -5.725 3.908 -2.718 1.00 0.00 C ATOM 180 CD2 PHE A 12 -4.109 2.172 -2.532 1.00 0.00 C ATOM 181 CE1 PHE A 12 -5.022 4.458 -3.766 1.00 0.00 C ATOM 182 CE2 PHE A 12 -3.401 2.718 -3.583 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.861 3.863 -4.201 1.00 0.00 C ATOM 0 H PHE A 12 -4.199 1.045 0.521 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.511 3.674 0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.039 1.096 -1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.106 2.486 -1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.638 4.379 -2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.747 1.275 -2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.382 5.356 -4.246 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.488 2.250 -3.921 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.310 4.291 -5.025 1.00 0.00 H new ATOM 193 N PRO A 13 -7.349 2.954 2.106 1.00 0.00 N ATOM 194 CA PRO A 13 -8.372 2.563 3.105 1.00 0.00 C ATOM 195 C PRO A 13 -9.405 1.556 2.548 1.00 0.00 C ATOM 196 O PRO A 13 -10.220 1.000 3.287 1.00 0.00 O ATOM 197 CB PRO A 13 -9.044 3.882 3.503 1.00 0.00 C ATOM 198 CG PRO A 13 -8.637 4.869 2.464 1.00 0.00 C ATOM 199 CD PRO A 13 -7.314 4.417 1.926 1.00 0.00 C ATOM 0 HA PRO A 13 -7.918 2.047 3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.128 3.775 3.538 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.723 4.202 4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.380 4.920 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.559 5.869 2.891 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.193 4.689 0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.484 4.868 2.470 1.00 0.00 H new ATOM 207 N ASP A 14 -9.337 1.318 1.249 1.00 0.00 N ATOM 208 CA ASP A 14 -10.110 0.278 0.577 1.00 0.00 C ATOM 209 C ASP A 14 -9.680 -1.091 1.103 1.00 0.00 C ATOM 210 O ASP A 14 -10.477 -2.028 1.181 1.00 0.00 O ATOM 211 CB ASP A 14 -9.852 0.358 -0.944 1.00 0.00 C ATOM 212 CG ASP A 14 -10.353 -0.846 -1.731 1.00 0.00 C ATOM 213 OD1 ASP A 14 -9.523 -1.593 -2.294 1.00 0.00 O ATOM 214 OD2 ASP A 14 -11.574 -1.063 -1.817 1.00 0.00 O ATOM 0 H ASP A 14 -8.735 1.848 0.619 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.173 0.421 0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.330 1.256 -1.335 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.781 0.467 -1.113 1.00 0.00 H new