USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 12 THR OG1 : rot 180:sc= 1.26 USER MOD Set 1.2: A 15 SER OG : rot 76:sc= 1.03 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -5.462 2.364 12.881 1.00 0.00 N ATOM 59 CA THR A 12 -5.050 1.409 13.928 1.00 0.00 C ATOM 60 C THR A 12 -5.995 1.416 15.135 1.00 0.00 C ATOM 61 O THR A 12 -6.805 2.332 15.308 1.00 0.00 O ATOM 62 CB THR A 12 -3.616 1.696 14.411 1.00 0.00 C ATOM 63 OG1 THR A 12 -3.547 2.955 15.045 1.00 0.00 O ATOM 64 CG2 THR A 12 -2.591 1.693 13.277 1.00 0.00 C ATOM 0 HA THR A 12 -5.092 0.422 13.467 1.00 0.00 H new ATOM 0 HB THR A 12 -3.374 0.891 15.105 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.629 3.120 15.346 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.600 1.901 13.681 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.587 0.717 12.792 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.853 2.459 12.547 1.00 0.00 H new ATOM 72 N ALA A 13 -5.865 0.422 16.023 1.00 0.00 N ATOM 73 CA ALA A 13 -6.571 0.407 17.307 1.00 0.00 C ATOM 74 C ALA A 13 -6.263 1.667 18.141 1.00 0.00 C ATOM 75 O ALA A 13 -7.172 2.262 18.715 1.00 0.00 O ATOM 76 CB ALA A 13 -6.206 -0.876 18.063 1.00 0.00 C ATOM 0 H ALA A 13 -5.269 -0.391 15.871 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.645 0.418 17.123 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.727 -0.895 19.020 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.501 -1.743 17.472 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.130 -0.903 18.235 1.00 0.00 H new ATOM 82 N LYS A 14 -4.999 2.121 18.149 1.00 0.00 N ATOM 83 CA LYS A 14 -4.550 3.361 18.812 1.00 0.00 C ATOM 84 C LYS A 14 -5.175 4.618 18.192 1.00 0.00 C ATOM 85 O LYS A 14 -5.617 5.509 18.919 1.00 0.00 O ATOM 86 CB LYS A 14 -3.011 3.451 18.797 1.00 0.00 C ATOM 87 CG LYS A 14 -2.370 2.250 19.513 1.00 0.00 C ATOM 88 CD LYS A 14 -0.855 2.369 19.720 1.00 0.00 C ATOM 89 CE LYS A 14 -0.510 3.431 20.770 1.00 0.00 C ATOM 90 NZ LYS A 14 0.922 3.375 21.156 1.00 0.00 N ATOM 0 H LYS A 14 -4.240 1.624 17.683 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.893 3.316 19.845 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.658 3.493 17.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.695 4.375 19.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.848 2.124 20.484 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.576 1.348 18.937 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.453 1.405 20.031 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.377 2.623 18.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.743 4.421 20.377 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.131 3.285 21.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.119 4.107 21.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.138 2.439 21.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.514 3.539 20.317 1.00 0.00 H new ATOM 104 N SER A 15 -5.265 4.672 16.862 1.00 0.00 N ATOM 105 CA SER A 15 -5.926 5.761 16.120 1.00 0.00 C ATOM 106 C SER A 15 -7.421 5.848 16.444 1.00 0.00 C ATOM 107 O SER A 15 -7.931 6.929 16.737 1.00 0.00 O ATOM 108 CB SER A 15 -5.756 5.585 14.606 1.00 0.00 C ATOM 109 OG SER A 15 -4.388 5.519 14.247 1.00 0.00 O ATOM 0 H SER A 15 -4.876 3.951 16.255 1.00 0.00 H new ATOM 0 HA SER A 15 -5.443 6.685 16.436 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.263 4.675 14.284 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.231 6.416 14.085 1.00 0.00 H new ATOM 0 HG SER A 15 -4.029 4.639 14.485 1.00 0.00 H new ATOM 115 N ARG A 16 -8.129 4.711 16.430 1.00 0.00 N ATOM 116 CA ARG A 16 -9.555 4.615 16.794 1.00 0.00 C ATOM 117 C ARG A 16 -9.810 4.865 18.285 1.00 0.00 C ATOM 118 O ARG A 16 -10.820 5.479 18.635 1.00 0.00 O ATOM 119 CB ARG A 16 -10.108 3.258 16.320 1.00 0.00 C ATOM 120 CG ARG A 16 -10.274 3.259 14.789 1.00 0.00 C ATOM 121 CD ARG A 16 -10.752 1.912 14.234 1.00 0.00 C ATOM 122 NE ARG A 16 -9.653 0.930 14.157 1.00 0.00 N ATOM 123 CZ ARG A 16 -9.567 -0.264 14.713 1.00 0.00 C ATOM 124 NH1 ARG A 16 -10.482 -0.731 15.511 1.00 0.00 N ATOM 125 NH2 ARG A 16 -8.543 -1.022 14.458 1.00 0.00 N ATOM 0 H ARG A 16 -7.723 3.815 16.161 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.094 5.413 16.283 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.433 2.457 16.620 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.068 3.061 16.797 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.986 4.034 14.507 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.322 3.518 14.327 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.547 1.519 14.868 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.179 2.058 13.242 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.849 1.213 13.597 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.305 -0.169 15.728 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.377 -1.660 15.920 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.809 -0.694 13.830 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.473 -1.945 14.886 1.00 0.00 H new ATOM 139 N TYR A 17 -8.879 4.488 19.165 1.00 0.00 N ATOM 140 CA TYR A 17 -8.948 4.780 20.601 1.00 0.00 C ATOM 141 C TYR A 17 -8.931 6.286 20.922 1.00 0.00 C ATOM 142 O TYR A 17 -9.510 6.696 21.925 1.00 0.00 O ATOM 143 CB TYR A 17 -7.835 4.040 21.361 1.00 0.00 C ATOM 144 CG TYR A 17 -7.939 4.192 22.868 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.928 3.476 23.571 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.077 5.069 23.558 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.083 3.667 24.957 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.216 5.243 24.949 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.239 4.565 25.645 1.00 0.00 C ATOM 150 OH TYR A 17 -8.424 4.769 26.972 1.00 0.00 O ATOM 0 H TYR A 17 -8.045 3.965 18.898 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.915 4.412 20.943 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.871 2.981 21.105 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.866 4.415 21.030 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.567 2.781 23.047 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.310 5.607 23.020 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.848 3.126 25.494 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.540 5.895 25.482 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.763 5.414 27.299 1.00 0.00 H new ATOM 160 N LYS A 18 -8.366 7.141 20.056 1.00 0.00 N ATOM 161 CA LYS A 18 -8.409 8.609 20.211 1.00 0.00 C ATOM 162 C LYS A 18 -9.840 9.176 20.275 1.00 0.00 C ATOM 163 O LYS A 18 -10.068 10.174 20.958 1.00 0.00 O ATOM 164 CB LYS A 18 -7.567 9.260 19.101 1.00 0.00 C ATOM 165 CG LYS A 18 -7.396 10.773 19.303 1.00 0.00 C ATOM 166 CD LYS A 18 -6.360 11.357 18.339 1.00 0.00 C ATOM 167 CE LYS A 18 -6.310 12.882 18.498 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.212 13.466 17.690 1.00 0.00 N ATOM 0 H LYS A 18 -7.863 6.835 19.223 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.975 8.859 21.179 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.585 8.788 19.070 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.040 9.077 18.136 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.354 11.271 19.154 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.090 10.971 20.330 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.378 10.928 18.541 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.617 11.097 17.312 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.262 13.314 18.190 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.169 13.137 19.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.200 14.498 17.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.303 13.069 18.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.362 13.241 16.686 1.00 0.00 H new ATOM 182 N ALA A 19 -10.817 8.526 19.634 1.00 0.00 N ATOM 183 CA ALA A 19 -12.244 8.806 19.832 1.00 0.00 C ATOM 184 C ALA A 19 -12.759 8.245 21.176 1.00 0.00 C ATOM 185 O ALA A 19 -13.402 8.958 21.951 1.00 0.00 O ATOM 186 CB ALA A 19 -13.028 8.234 18.643 1.00 0.00 C ATOM 0 H ALA A 19 -10.638 7.784 18.957 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.393 9.885 19.878 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.091 8.435 18.777 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.684 8.702 17.721 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.867 7.158 18.585 1.00 0.00 H new ATOM 192 N ARG A 20 -12.458 6.971 21.470 1.00 0.00 N ATOM 193 CA ARG A 20 -12.861 6.240 22.690 1.00 0.00 C ATOM 194 C ARG A 20 -12.328 6.843 24.001 1.00 0.00 C ATOM 195 O ARG A 20 -12.972 6.679 25.036 1.00 0.00 O ATOM 196 CB ARG A 20 -12.482 4.758 22.520 1.00 0.00 C ATOM 197 CG ARG A 20 -13.066 3.837 23.606 1.00 0.00 C ATOM 198 CD ARG A 20 -13.210 2.392 23.101 1.00 0.00 C ATOM 199 NE ARG A 20 -14.353 2.262 22.173 1.00 0.00 N ATOM 200 CZ ARG A 20 -14.635 1.256 21.364 1.00 0.00 C ATOM 201 NH1 ARG A 20 -13.883 0.201 21.252 1.00 0.00 N ATOM 202 NH2 ARG A 20 -15.711 1.295 20.630 1.00 0.00 N ATOM 0 H ARG A 20 -11.903 6.393 20.839 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.942 6.335 22.794 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.825 4.415 21.544 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.396 4.668 22.526 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.421 3.854 24.484 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.040 4.213 23.918 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.293 2.087 22.597 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.347 1.720 23.948 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.005 3.046 22.155 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.029 0.122 21.804 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.147 -0.548 20.612 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -16.334 2.101 20.681 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.930 0.519 20.005 1.00 0.00 H new ATOM 216 N ARG A 21 -11.235 7.616 23.963 1.00 0.00 N ATOM 217 CA ARG A 21 -10.759 8.495 25.052 1.00 0.00 C ATOM 218 C ARG A 21 -11.892 9.338 25.640 1.00 0.00 C ATOM 219 O ARG A 21 -12.107 9.294 26.847 1.00 0.00 O ATOM 220 CB ARG A 21 -9.628 9.414 24.551 1.00 0.00 C ATOM 221 CG ARG A 21 -8.239 8.759 24.475 1.00 0.00 C ATOM 222 CD ARG A 21 -7.550 8.622 25.840 1.00 0.00 C ATOM 223 NE ARG A 21 -7.257 9.931 26.448 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.016 10.194 27.716 1.00 0.00 C ATOM 225 NH1 ARG A 21 -6.948 9.274 28.630 1.00 0.00 N ATOM 226 NH2 ARG A 21 -6.831 11.427 28.067 1.00 0.00 N ATOM 0 H ARG A 21 -10.630 7.651 23.142 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.375 7.850 25.842 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.893 9.783 23.560 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.568 10.281 25.208 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.336 7.771 24.025 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.604 9.349 23.814 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.187 8.046 26.511 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.622 8.062 25.722 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.239 10.728 25.812 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.084 8.295 28.379 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.759 9.531 29.599 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.874 12.168 27.368 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.643 11.657 29.043 1.00 0.00 H new ATOM 240 N ALA A 22 -12.637 10.070 24.809 1.00 0.00 N ATOM 241 CA ALA A 22 -13.759 10.904 25.249 1.00 0.00 C ATOM 242 C ALA A 22 -14.876 10.092 25.939 1.00 0.00 C ATOM 243 O ALA A 22 -15.414 10.512 26.966 1.00 0.00 O ATOM 244 CB ALA A 22 -14.294 11.683 24.041 1.00 0.00 C ATOM 0 H ALA A 22 -12.477 10.101 23.802 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.396 11.598 26.007 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.130 12.309 24.353 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.502 12.312 23.634 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.630 10.983 23.276 1.00 0.00 H new