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= 1.02 USER MOD Set 1.2: A 15 SER OG : rot 85:sc= 0.887 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0.413 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -6.279 3.635 12.706 1.00 0.00 N ATOM 59 CA THR A 12 -5.268 3.148 13.670 1.00 0.00 C ATOM 60 C THR A 12 -5.883 2.814 15.035 1.00 0.00 C ATOM 61 O THR A 12 -6.956 3.310 15.391 1.00 0.00 O ATOM 62 CB THR A 12 -4.087 4.121 13.862 1.00 0.00 C ATOM 63 OG1 THR A 12 -4.462 5.278 14.577 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.464 4.573 12.542 1.00 0.00 C ATOM 0 HA THR A 12 -4.876 2.234 13.224 1.00 0.00 H new ATOM 0 HB THR A 12 -3.352 3.550 14.429 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.685 5.867 14.678 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.639 5.256 12.744 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.092 3.704 11.999 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.217 5.082 11.940 1.00 0.00 H new ATOM 72 N ALA A 13 -5.191 1.991 15.831 1.00 0.00 N ATOM 73 CA ALA A 13 -5.613 1.648 17.192 1.00 0.00 C ATOM 74 C ALA A 13 -5.757 2.904 18.080 1.00 0.00 C ATOM 75 O ALA A 13 -6.752 3.041 18.797 1.00 0.00 O ATOM 76 CB ALA A 13 -4.619 0.632 17.770 1.00 0.00 C ATOM 0 H ALA A 13 -4.320 1.543 15.547 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.604 1.195 17.165 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.919 0.366 18.784 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.610 -0.263 17.148 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.621 1.070 17.790 1.00 0.00 H new ATOM 82 N LYS A 14 -4.810 3.853 17.982 1.00 0.00 N ATOM 83 CA LYS A 14 -4.854 5.154 18.679 1.00 0.00 C ATOM 84 C LYS A 14 -6.061 5.996 18.247 1.00 0.00 C ATOM 85 O LYS A 14 -6.784 6.522 19.095 1.00 0.00 O ATOM 86 CB LYS A 14 -3.541 5.948 18.486 1.00 0.00 C ATOM 87 CG LYS A 14 -2.267 5.186 18.908 1.00 0.00 C ATOM 88 CD LYS A 14 -1.287 6.018 19.757 1.00 0.00 C ATOM 89 CE LYS A 14 -0.634 7.174 18.984 1.00 0.00 C ATOM 90 NZ LYS A 14 0.301 7.946 19.848 1.00 0.00 N ATOM 0 H LYS A 14 -3.976 3.737 17.406 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.965 4.935 19.741 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.451 6.228 17.436 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.603 6.873 19.059 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.557 4.300 19.472 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.751 4.839 18.013 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.818 6.422 20.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.506 5.363 20.143 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.094 6.779 18.123 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.407 7.838 18.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.725 8.719 19.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.220 8.343 20.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.052 7.316 20.196 1.00 0.00 H new ATOM 104 N SER A 15 -6.300 6.103 16.938 1.00 0.00 N ATOM 105 CA SER A 15 -7.405 6.884 16.357 1.00 0.00 C ATOM 106 C SER A 15 -8.784 6.340 16.747 1.00 0.00 C ATOM 107 O SER A 15 -9.645 7.110 17.177 1.00 0.00 O ATOM 108 CB SER A 15 -7.303 6.929 14.830 1.00 0.00 C ATOM 109 OG SER A 15 -6.108 7.567 14.424 1.00 0.00 O ATOM 0 H SER A 15 -5.722 5.642 16.235 1.00 0.00 H new ATOM 0 HA SER A 15 -7.308 7.890 16.766 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.334 5.916 14.429 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.162 7.460 14.419 1.00 0.00 H new ATOM 0 HG SER A 15 -5.377 6.915 14.412 1.00 0.00 H new ATOM 115 N ARG A 16 -9.004 5.022 16.635 1.00 0.00 N ATOM 116 CA ARG A 16 -10.264 4.365 17.031 1.00 0.00 C ATOM 117 C ARG A 16 -10.531 4.455 18.538 1.00 0.00 C ATOM 118 O ARG A 16 -11.661 4.735 18.938 1.00 0.00 O ATOM 119 CB ARG A 16 -10.284 2.907 16.536 1.00 0.00 C ATOM 120 CG ARG A 16 -10.491 2.848 15.012 1.00 0.00 C ATOM 121 CD ARG A 16 -10.658 1.413 14.498 1.00 0.00 C ATOM 122 NE ARG A 16 -9.372 0.691 14.461 1.00 0.00 N ATOM 123 CZ ARG A 16 -9.104 -0.545 14.836 1.00 0.00 C ATOM 124 NH1 ARG A 16 -9.996 -1.329 15.376 1.00 0.00 N ATOM 125 NH2 ARG A 16 -7.909 -1.020 14.657 1.00 0.00 N ATOM 0 H ARG A 16 -8.309 4.374 16.264 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.079 4.906 16.551 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.347 2.416 16.799 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.082 2.359 17.037 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.372 3.431 14.745 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.639 3.312 14.515 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.358 0.877 15.139 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.092 1.433 13.498 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.581 1.221 14.095 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.948 -0.993 15.524 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.742 -2.278 15.650 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.188 -0.439 14.230 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.691 -1.974 14.943 1.00 0.00 H new ATOM 139 N TYR A 17 -9.504 4.291 19.376 1.00 0.00 N ATOM 140 CA TYR A 17 -9.612 4.434 20.835 1.00 0.00 C ATOM 141 C TYR A 17 -9.986 5.857 21.297 1.00 0.00 C ATOM 142 O TYR A 17 -10.576 6.025 22.363 1.00 0.00 O ATOM 143 CB TYR A 17 -8.313 3.965 21.498 1.00 0.00 C ATOM 144 CG TYR A 17 -8.401 3.888 23.010 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.993 2.765 23.620 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.893 4.935 23.804 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.087 2.693 25.022 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.975 4.861 25.207 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.584 3.746 25.816 1.00 0.00 C ATOM 150 OH TYR A 17 -8.702 3.686 27.166 1.00 0.00 O ATOM 0 H TYR A 17 -8.564 4.053 19.060 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.440 3.800 21.152 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.048 2.983 21.107 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.507 4.646 21.223 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.375 1.959 23.011 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.440 5.796 23.335 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.543 1.833 25.490 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.572 5.657 25.815 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.305 4.488 27.565 1.00 0.00 H new ATOM 160 N LYS A 18 -9.713 6.899 20.499 1.00 0.00 N ATOM 161 CA LYS A 18 -10.069 8.295 20.823 1.00 0.00 C ATOM 162 C LYS A 18 -11.583 8.541 20.981 1.00 0.00 C ATOM 163 O LYS A 18 -11.979 9.485 21.662 1.00 0.00 O ATOM 164 CB LYS A 18 -9.412 9.226 19.792 1.00 0.00 C ATOM 165 CG LYS A 18 -9.259 10.667 20.315 1.00 0.00 C ATOM 166 CD LYS A 18 -8.264 11.488 19.479 1.00 0.00 C ATOM 167 CE LYS A 18 -6.822 11.020 19.727 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.844 11.760 18.893 1.00 0.00 N ATOM 0 H LYS A 18 -9.236 6.800 19.603 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.675 8.521 21.814 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.431 8.833 19.525 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.010 9.235 18.881 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.231 11.160 20.306 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.924 10.641 21.352 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.505 11.391 18.420 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.356 12.544 19.731 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.574 11.153 20.780 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.746 9.954 19.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.884 11.412 19.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.064 11.613 17.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.897 12.775 19.114 1.00 0.00 H new ATOM 182 N ALA A 19 -12.437 7.655 20.460 1.00 0.00 N ATOM 183 CA ALA A 19 -13.867 7.615 20.788 1.00 0.00 C ATOM 184 C ALA A 19 -14.123 7.297 22.280 1.00 0.00 C ATOM 185 O ALA A 19 -14.939 7.955 22.928 1.00 0.00 O ATOM 186 CB ALA A 19 -14.546 6.589 19.872 1.00 0.00 C ATOM 0 H ALA A 19 -12.153 6.938 19.792 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.294 8.604 20.620 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.611 6.545 20.101 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -14.411 6.884 18.832 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -14.100 5.607 20.031 1.00 0.00 H new ATOM 192 N ARG A 20 -13.388 6.327 22.849 1.00 0.00 N ATOM 193 CA ARG A 20 -13.394 5.968 24.282 1.00 0.00 C ATOM 194 C ARG A 20 -12.960 7.155 25.146 1.00 0.00 C ATOM 195 O ARG A 20 -13.610 7.450 26.146 1.00 0.00 O ATOM 196 CB ARG A 20 -12.502 4.723 24.498 1.00 0.00 C ATOM 197 CG ARG A 20 -12.892 3.833 25.689 1.00 0.00 C ATOM 198 CD ARG A 20 -12.463 4.354 27.069 1.00 0.00 C ATOM 199 NE ARG A 20 -12.787 3.365 28.119 1.00 0.00 N ATOM 200 CZ ARG A 20 -12.103 2.274 28.428 1.00 0.00 C ATOM 201 NH1 ARG A 20 -10.914 2.042 27.965 1.00 0.00 N ATOM 202 NH2 ARG A 20 -12.611 1.370 29.214 1.00 0.00 N ATOM 0 H ARG A 20 -12.748 5.748 22.305 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.408 5.718 24.594 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.525 4.118 23.591 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.472 5.054 24.635 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.975 3.707 25.687 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.456 2.845 25.541 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.392 4.558 27.071 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.967 5.297 27.281 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.630 3.542 28.665 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.471 2.713 27.337 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.422 1.188 28.228 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.547 1.497 29.600 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.074 0.534 29.444 1.00 0.00 H new ATOM 216 N ARG A 21 -11.915 7.881 24.724 1.00 0.00 N ATOM 217 CA ARG A 21 -11.481 9.153 25.336 1.00 0.00 C ATOM 218 C ARG A 21 -12.588 10.207 25.340 1.00 0.00 C ATOM 219 O ARG A 21 -12.890 10.753 26.396 1.00 0.00 O ATOM 220 CB ARG A 21 -10.228 9.720 24.648 1.00 0.00 C ATOM 221 CG ARG A 21 -8.972 8.843 24.749 1.00 0.00 C ATOM 222 CD ARG A 21 -8.512 8.596 26.190 1.00 0.00 C ATOM 223 NE ARG A 21 -8.176 9.841 26.910 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.897 9.924 28.198 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.873 8.881 28.968 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.599 11.043 28.778 1.00 0.00 N ATOM 0 H ARG A 21 -11.335 7.599 23.934 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.236 8.916 26.371 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.454 9.882 23.594 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.006 10.696 25.080 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.169 7.884 24.270 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.162 9.317 24.194 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.299 8.071 26.732 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.640 7.942 26.180 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.158 10.706 26.369 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.074 7.958 28.583 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.653 8.983 29.959 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.573 11.907 28.237 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.390 11.060 29.776 1.00 0.00 H new ATOM 240 N ALA A 22 -13.209 10.479 24.191 1.00 0.00 N ATOM 241 CA ALA A 22 -14.296 11.455 24.066 1.00 0.00 C ATOM 242 C ALA A 22 -15.478 11.160 25.016 1.00 0.00 C ATOM 243 O ALA A 22 -15.991 12.072 25.668 1.00 0.00 O ATOM 244 CB ALA A 22 -14.740 11.516 22.600 1.00 0.00 C ATOM 0 H ALA A 22 -12.970 10.023 23.310 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.921 12.432 24.372 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.549 12.239 22.495 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.898 11.819 21.977 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.089 10.533 22.284 1.00 0.00 H new