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 Single : A 12 THR OG1 : rot -29:sc= 0.189 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 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 -6.330 1.135 13.785 1.00 0.00 N ATOM 59 CA THR A 12 -5.723 0.414 14.916 1.00 0.00 C ATOM 60 C THR A 12 -6.225 0.904 16.279 1.00 0.00 C ATOM 61 O THR A 12 -6.806 1.986 16.410 1.00 0.00 O ATOM 62 CB THR A 12 -4.187 0.528 14.874 1.00 0.00 C ATOM 63 OG1 THR A 12 -3.792 1.876 14.723 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.591 -0.268 13.711 1.00 0.00 C ATOM 0 HA THR A 12 -6.026 -0.627 14.806 1.00 0.00 H new ATOM 0 HB THR A 12 -3.819 0.124 15.817 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.482 2.366 14.228 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.506 -0.162 13.716 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.853 -1.320 13.818 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.988 0.111 12.769 1.00 0.00 H new ATOM 72 N ALA A 13 -5.975 0.108 17.322 1.00 0.00 N ATOM 73 CA ALA A 13 -6.483 0.338 18.674 1.00 0.00 C ATOM 74 C ALA A 13 -6.103 1.715 19.263 1.00 0.00 C ATOM 75 O ALA A 13 -6.918 2.312 19.967 1.00 0.00 O ATOM 76 CB ALA A 13 -6.029 -0.836 19.554 1.00 0.00 C ATOM 0 H ALA A 13 -5.401 -0.732 17.247 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.572 0.375 18.638 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.394 -0.691 20.571 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.430 -1.767 19.154 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.940 -0.884 19.563 1.00 0.00 H new ATOM 82 N LYS A 14 -4.914 2.259 18.942 1.00 0.00 N ATOM 83 CA LYS A 14 -4.506 3.639 19.292 1.00 0.00 C ATOM 84 C LYS A 14 -5.501 4.682 18.764 1.00 0.00 C ATOM 85 O LYS A 14 -6.053 5.462 19.542 1.00 0.00 O ATOM 86 CB LYS A 14 -3.087 3.948 18.773 1.00 0.00 C ATOM 87 CG LYS A 14 -1.966 3.288 19.592 1.00 0.00 C ATOM 88 CD LYS A 14 -0.588 3.663 19.018 1.00 0.00 C ATOM 89 CE LYS A 14 0.575 3.068 19.826 1.00 0.00 C ATOM 90 NZ LYS A 14 0.863 3.834 21.066 1.00 0.00 N ATOM 0 H LYS A 14 -4.198 1.748 18.425 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.502 3.701 20.380 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.010 3.617 17.737 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.937 5.028 18.775 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.032 3.606 20.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.089 2.205 19.581 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.523 3.317 17.987 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.492 4.749 18.996 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.340 2.036 20.088 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.469 3.043 19.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.655 3.390 21.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.115 4.812 20.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.021 3.837 21.676 1.00 0.00 H new ATOM 104 N SER A 15 -5.750 4.683 17.452 1.00 0.00 N ATOM 105 CA SER A 15 -6.674 5.607 16.772 1.00 0.00 C ATOM 106 C SER A 15 -8.110 5.505 17.295 1.00 0.00 C ATOM 107 O SER A 15 -8.778 6.526 17.474 1.00 0.00 O ATOM 108 CB SER A 15 -6.678 5.344 15.261 1.00 0.00 C ATOM 109 OG SER A 15 -5.391 5.561 14.708 1.00 0.00 O ATOM 0 H SER A 15 -5.305 4.025 16.812 1.00 0.00 H new ATOM 0 HA SER A 15 -6.310 6.613 16.984 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.994 4.319 15.067 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.402 5.998 14.776 1.00 0.00 H new ATOM 0 HG SER A 15 -5.415 5.386 13.744 1.00 0.00 H new ATOM 115 N ARG A 16 -8.585 4.284 17.584 1.00 0.00 N ATOM 116 CA ARG A 16 -9.899 4.042 18.207 1.00 0.00 C ATOM 117 C ARG A 16 -9.975 4.625 19.620 1.00 0.00 C ATOM 118 O ARG A 16 -10.908 5.364 19.933 1.00 0.00 O ATOM 119 CB ARG A 16 -10.233 2.541 18.209 1.00 0.00 C ATOM 120 CG ARG A 16 -10.316 1.960 16.785 1.00 0.00 C ATOM 121 CD ARG A 16 -10.892 0.540 16.752 1.00 0.00 C ATOM 122 NE ARG A 16 -10.172 -0.396 17.640 1.00 0.00 N ATOM 123 CZ ARG A 16 -9.480 -1.468 17.296 1.00 0.00 C ATOM 124 NH1 ARG A 16 -9.119 -1.723 16.073 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.130 -2.330 18.204 1.00 0.00 N ATOM 0 H ARG A 16 -8.065 3.428 17.391 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.647 4.558 17.606 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.473 2.002 18.775 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.183 2.383 18.720 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.934 2.612 16.168 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.320 1.953 16.342 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.942 0.573 17.043 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.856 0.163 15.730 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.214 -0.190 18.638 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.370 -1.079 15.323 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.585 -2.567 15.864 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.390 -2.178 19.179 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.596 -3.158 17.942 1.00 0.00 H new ATOM 139 N TYR A 17 -8.997 4.324 20.476 1.00 0.00 N ATOM 140 CA TYR A 17 -8.989 4.776 21.870 1.00 0.00 C ATOM 141 C TYR A 17 -8.863 6.300 22.022 1.00 0.00 C ATOM 142 O TYR A 17 -9.535 6.888 22.872 1.00 0.00 O ATOM 143 CB TYR A 17 -7.892 4.052 22.647 1.00 0.00 C ATOM 144 CG TYR A 17 -8.096 4.127 24.147 1.00 0.00 C ATOM 145 CD1 TYR A 17 -9.096 3.337 24.745 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.290 4.967 24.940 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.298 3.391 26.135 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.466 4.994 26.336 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.484 4.217 26.936 1.00 0.00 C ATOM 150 OH TYR A 17 -8.692 4.257 28.277 1.00 0.00 O ATOM 0 H TYR A 17 -8.186 3.759 20.223 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.962 4.520 22.290 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.863 3.007 22.339 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.925 4.486 22.393 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.708 2.689 24.135 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.538 5.589 24.477 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.078 2.799 26.590 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.823 5.608 26.949 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.050 4.872 28.689 1.00 0.00 H new ATOM 160 N LYS A 18 -8.084 6.958 21.150 1.00 0.00 N ATOM 161 CA LYS A 18 -7.998 8.426 21.026 1.00 0.00 C ATOM 162 C LYS A 18 -9.386 9.075 20.893 1.00 0.00 C ATOM 163 O LYS A 18 -9.677 10.051 21.582 1.00 0.00 O ATOM 164 CB LYS A 18 -7.070 8.759 19.838 1.00 0.00 C ATOM 165 CG LYS A 18 -6.988 10.243 19.437 1.00 0.00 C ATOM 166 CD LYS A 18 -6.273 11.130 20.468 1.00 0.00 C ATOM 167 CE LYS A 18 -6.416 12.621 20.133 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.790 12.995 18.838 1.00 0.00 N ATOM 0 H LYS A 18 -7.477 6.471 20.491 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.573 8.847 21.937 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.065 8.413 20.080 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.403 8.188 18.972 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.469 10.323 18.482 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.998 10.624 19.283 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.684 10.939 21.459 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.216 10.865 20.505 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.474 12.880 20.105 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.964 13.211 20.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.921 14.013 18.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.774 12.777 18.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.237 12.457 18.068 1.00 0.00 H new ATOM 182 N ALA A 19 -10.255 8.521 20.043 1.00 0.00 N ATOM 183 CA ALA A 19 -11.653 8.946 19.927 1.00 0.00 C ATOM 184 C ALA A 19 -12.478 8.603 21.187 1.00 0.00 C ATOM 185 O ALA A 19 -13.189 9.461 21.717 1.00 0.00 O ATOM 186 CB ALA A 19 -12.258 8.324 18.661 1.00 0.00 C ATOM 0 H ALA A 19 -10.007 7.760 19.411 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.683 10.032 19.844 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.299 8.634 18.565 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.698 8.658 17.788 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.208 7.237 18.730 1.00 0.00 H new ATOM 192 N ARG A 20 -12.382 7.361 21.687 1.00 0.00 N ATOM 193 CA ARG A 20 -13.147 6.862 22.848 1.00 0.00 C ATOM 194 C ARG A 20 -12.881 7.614 24.157 1.00 0.00 C ATOM 195 O ARG A 20 -13.817 7.768 24.938 1.00 0.00 O ATOM 196 CB ARG A 20 -12.916 5.355 23.042 1.00 0.00 C ATOM 197 CG ARG A 20 -13.575 4.525 21.929 1.00 0.00 C ATOM 198 CD ARG A 20 -13.254 3.036 22.087 1.00 0.00 C ATOM 199 NE ARG A 20 -13.926 2.239 21.041 1.00 0.00 N ATOM 200 CZ ARG A 20 -14.631 1.128 21.183 1.00 0.00 C ATOM 201 NH1 ARG A 20 -14.809 0.549 22.337 1.00 0.00 N ATOM 202 NH2 ARG A 20 -15.184 0.568 20.146 1.00 0.00 N ATOM 0 H ARG A 20 -11.758 6.659 21.289 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.193 7.051 22.607 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.845 5.152 23.061 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.316 5.048 24.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.655 4.672 21.953 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.227 4.874 20.957 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.176 2.884 22.030 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.572 2.694 23.072 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.835 2.590 20.087 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.397 0.952 23.179 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.361 -0.307 22.399 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.074 0.985 19.222 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.727 -0.288 20.258 1.00 0.00 H new ATOM 216 N ARG A 21 -11.670 8.135 24.402 1.00 0.00 N ATOM 217 CA ARG A 21 -11.343 8.968 25.585 1.00 0.00 C ATOM 218 C ARG A 21 -12.263 10.184 25.729 1.00 0.00 C ATOM 219 O ARG A 21 -12.758 10.440 26.825 1.00 0.00 O ATOM 220 CB ARG A 21 -9.870 9.417 25.543 1.00 0.00 C ATOM 221 CG ARG A 21 -8.882 8.339 26.016 1.00 0.00 C ATOM 222 CD ARG A 21 -8.861 8.098 27.538 1.00 0.00 C ATOM 223 NE ARG A 21 -8.359 9.259 28.308 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.532 9.238 29.341 1.00 0.00 C ATOM 225 NH1 ARG A 21 -6.984 8.167 29.822 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.180 10.318 29.965 1.00 0.00 N ATOM 0 H ARG A 21 -10.874 7.992 23.780 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.505 8.340 26.461 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.617 9.707 24.523 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.752 10.304 26.165 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.126 7.401 25.518 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.879 8.620 25.694 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.869 7.856 27.874 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.237 7.231 27.753 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.687 10.177 28.009 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.181 7.260 29.400 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.355 8.231 30.623 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.543 11.222 29.664 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.540 10.264 30.758 1.00 0.00 H new ATOM 240 N ALA A 22 -12.530 10.902 24.636 1.00 0.00 N ATOM 241 CA ALA A 22 -13.424 12.063 24.626 1.00 0.00 C ATOM 242 C ALA A 22 -14.868 11.713 25.051 1.00 0.00 C ATOM 243 O ALA A 22 -15.514 12.491 25.755 1.00 0.00 O ATOM 244 CB ALA A 22 -13.387 12.698 23.231 1.00 0.00 C ATOM 0 H ALA A 22 -12.127 10.692 23.723 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.069 12.778 25.368 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.048 13.564 23.208 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.369 13.012 23.001 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.718 11.969 22.491 1.00 0.00 H new