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 -25:sc= 0.00184 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= -0.0337 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -6.711 1.664 12.410 1.00 0.00 N ATOM 59 CA THR A 12 -5.942 1.404 13.646 1.00 0.00 C ATOM 60 C THR A 12 -6.788 1.397 14.927 1.00 0.00 C ATOM 61 O THR A 12 -7.661 2.246 15.137 1.00 0.00 O ATOM 62 CB THR A 12 -4.761 2.376 13.829 1.00 0.00 C ATOM 63 OG1 THR A 12 -5.196 3.708 13.987 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.774 2.340 12.662 1.00 0.00 C ATOM 0 HA THR A 12 -5.559 0.394 13.498 1.00 0.00 H new ATOM 0 HB THR A 12 -4.257 2.035 14.733 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.072 3.818 13.563 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.964 3.046 12.848 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.364 1.335 12.563 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.289 2.614 11.741 1.00 0.00 H new ATOM 72 N ALA A 13 -6.501 0.444 15.820 1.00 0.00 N ATOM 73 CA ALA A 13 -7.116 0.363 17.147 1.00 0.00 C ATOM 74 C ALA A 13 -6.789 1.595 18.012 1.00 0.00 C ATOM 75 O ALA A 13 -7.656 2.086 18.735 1.00 0.00 O ATOM 76 CB ALA A 13 -6.657 -0.935 17.824 1.00 0.00 C ATOM 0 H ALA A 13 -5.828 -0.300 15.639 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.200 0.352 17.034 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.108 -1.008 18.814 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.965 -1.789 17.221 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.571 -0.931 17.919 1.00 0.00 H new ATOM 82 N LYS A 14 -5.565 2.137 17.901 1.00 0.00 N ATOM 83 CA LYS A 14 -5.115 3.334 18.636 1.00 0.00 C ATOM 84 C LYS A 14 -5.902 4.599 18.269 1.00 0.00 C ATOM 85 O LYS A 14 -6.210 5.396 19.152 1.00 0.00 O ATOM 86 CB LYS A 14 -3.600 3.555 18.462 1.00 0.00 C ATOM 87 CG LYS A 14 -2.778 2.349 18.955 1.00 0.00 C ATOM 88 CD LYS A 14 -1.306 2.677 19.254 1.00 0.00 C ATOM 89 CE LYS A 14 -1.173 3.515 20.533 1.00 0.00 C ATOM 90 NZ LYS A 14 0.241 3.686 20.952 1.00 0.00 N ATOM 0 H LYS A 14 -4.847 1.750 17.288 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.320 3.140 19.689 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.379 3.738 17.410 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.299 4.447 19.011 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.242 1.951 19.858 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.819 1.562 18.202 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.739 1.752 19.361 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.874 3.220 18.414 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.622 4.495 20.371 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.732 3.037 21.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.279 4.258 21.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.665 2.754 21.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.771 4.166 20.197 1.00 0.00 H new ATOM 104 N SER A 15 -6.283 4.779 17.000 1.00 0.00 N ATOM 105 CA SER A 15 -7.119 5.917 16.578 1.00 0.00 C ATOM 106 C SER A 15 -8.603 5.742 16.944 1.00 0.00 C ATOM 107 O SER A 15 -9.278 6.714 17.293 1.00 0.00 O ATOM 108 CB SER A 15 -6.944 6.175 15.082 1.00 0.00 C ATOM 109 OG SER A 15 -7.490 7.441 14.755 1.00 0.00 O ATOM 0 H SER A 15 -6.026 4.149 16.240 1.00 0.00 H new ATOM 0 HA SER A 15 -6.775 6.790 17.132 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.887 6.143 14.818 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.440 5.393 14.507 1.00 0.00 H new ATOM 0 HG SER A 15 -7.377 7.608 13.796 1.00 0.00 H new ATOM 115 N ARG A 16 -9.130 4.509 16.939 1.00 0.00 N ATOM 116 CA ARG A 16 -10.466 4.192 17.492 1.00 0.00 C ATOM 117 C ARG A 16 -10.532 4.420 19.010 1.00 0.00 C ATOM 118 O ARG A 16 -11.494 5.006 19.505 1.00 0.00 O ATOM 119 CB ARG A 16 -10.873 2.762 17.093 1.00 0.00 C ATOM 120 CG ARG A 16 -11.289 2.710 15.612 1.00 0.00 C ATOM 121 CD ARG A 16 -11.705 1.302 15.169 1.00 0.00 C ATOM 122 NE ARG A 16 -10.537 0.434 14.928 1.00 0.00 N ATOM 123 CZ ARG A 16 -10.364 -0.829 15.274 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.226 -1.500 15.980 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.292 -1.448 14.894 1.00 0.00 N ATOM 0 H ARG A 16 -8.646 3.699 16.552 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.191 4.882 17.059 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.041 2.080 17.267 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.698 2.425 17.720 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.117 3.399 15.446 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.460 3.052 14.993 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.339 0.853 15.934 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.301 1.369 14.259 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.760 0.866 14.428 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.087 -1.052 16.295 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.041 -2.474 16.219 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.593 -0.960 14.334 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.147 -2.423 15.155 1.00 0.00 H new ATOM 139 N TYR A 17 -9.475 4.057 19.738 1.00 0.00 N ATOM 140 CA TYR A 17 -9.239 4.439 21.135 1.00 0.00 C ATOM 141 C TYR A 17 -9.190 5.967 21.317 1.00 0.00 C ATOM 142 O TYR A 17 -9.878 6.490 22.189 1.00 0.00 O ATOM 143 CB TYR A 17 -7.964 3.741 21.631 1.00 0.00 C ATOM 144 CG TYR A 17 -7.358 4.281 22.914 1.00 0.00 C ATOM 145 CD1 TYR A 17 -7.927 3.960 24.162 1.00 0.00 C ATOM 146 CD2 TYR A 17 -6.186 5.062 22.855 1.00 0.00 C ATOM 147 CE1 TYR A 17 -7.301 4.386 25.351 1.00 0.00 C ATOM 148 CE2 TYR A 17 -5.551 5.477 24.040 1.00 0.00 C ATOM 149 CZ TYR A 17 -6.093 5.119 25.292 1.00 0.00 C ATOM 150 OH TYR A 17 -5.454 5.493 26.431 1.00 0.00 O ATOM 0 H TYR A 17 -8.733 3.468 19.360 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.078 4.107 21.746 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.187 2.684 21.776 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.212 3.803 20.845 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.842 3.388 24.208 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.774 5.343 21.897 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.744 4.152 26.308 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.649 6.069 23.991 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.640 5.988 26.202 1.00 0.00 H new ATOM 160 N LYS A 18 -8.456 6.709 20.476 1.00 0.00 N ATOM 161 CA LYS A 18 -8.377 8.185 20.511 1.00 0.00 C ATOM 162 C LYS A 18 -9.739 8.892 20.372 1.00 0.00 C ATOM 163 O LYS A 18 -9.939 9.944 20.980 1.00 0.00 O ATOM 164 CB LYS A 18 -7.361 8.651 19.455 1.00 0.00 C ATOM 165 CG LYS A 18 -7.075 10.159 19.502 1.00 0.00 C ATOM 166 CD LYS A 18 -5.880 10.495 18.602 1.00 0.00 C ATOM 167 CE LYS A 18 -5.659 12.009 18.546 1.00 0.00 C ATOM 168 NZ LYS A 18 -4.351 12.332 17.924 1.00 0.00 N ATOM 0 H LYS A 18 -7.888 6.297 19.736 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.034 8.478 21.503 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.427 8.108 19.597 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.734 8.391 18.464 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.954 10.714 19.175 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.867 10.466 20.527 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.983 10.005 18.980 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.054 10.110 17.597 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.462 12.477 17.976 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.699 12.424 19.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.225 13.364 17.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.586 11.904 18.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.325 11.955 16.955 1.00 0.00 H new ATOM 182 N ALA A 19 -10.696 8.312 19.641 1.00 0.00 N ATOM 183 CA ALA A 19 -12.090 8.774 19.628 1.00 0.00 C ATOM 184 C ALA A 19 -12.774 8.569 20.999 1.00 0.00 C ATOM 185 O ALA A 19 -13.199 9.537 21.632 1.00 0.00 O ATOM 186 CB ALA A 19 -12.845 8.084 18.483 1.00 0.00 C ATOM 0 H ALA A 19 -10.526 7.506 19.039 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.108 9.849 19.448 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.880 8.426 18.472 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.371 8.332 17.533 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.821 7.004 18.630 1.00 0.00 H new ATOM 192 N ARG A 20 -12.828 7.317 21.483 1.00 0.00 N ATOM 193 CA ARG A 20 -13.327 6.892 22.811 1.00 0.00 C ATOM 194 C ARG A 20 -12.752 7.722 23.969 1.00 0.00 C ATOM 195 O ARG A 20 -13.493 8.108 24.873 1.00 0.00 O ATOM 196 CB ARG A 20 -13.040 5.383 22.961 1.00 0.00 C ATOM 197 CG ARG A 20 -13.245 4.804 24.371 1.00 0.00 C ATOM 198 CD ARG A 20 -12.875 3.314 24.378 1.00 0.00 C ATOM 199 NE ARG A 20 -12.748 2.793 25.754 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.887 1.887 26.185 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.063 1.251 25.406 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.810 1.574 27.442 1.00 0.00 N ATOM 0 H ARG A 20 -12.506 6.524 20.928 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.401 7.072 22.866 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.681 4.839 22.268 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.010 5.195 22.657 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.629 5.345 25.090 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.282 4.932 24.680 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.636 2.747 23.842 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.935 3.169 23.845 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.394 3.173 26.446 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.059 1.441 24.404 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.421 0.562 25.797 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.421 2.030 28.119 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.138 0.872 27.753 1.00 0.00 H new ATOM 216 N ARG A 21 -11.455 8.037 23.929 1.00 0.00 N ATOM 217 CA ARG A 21 -10.739 8.915 24.870 1.00 0.00 C ATOM 218 C ARG A 21 -11.428 10.266 25.050 1.00 0.00 C ATOM 219 O ARG A 21 -11.782 10.611 26.175 1.00 0.00 O ATOM 220 CB ARG A 21 -9.287 9.104 24.399 1.00 0.00 C ATOM 221 CG ARG A 21 -8.352 7.941 24.768 1.00 0.00 C ATOM 222 CD ARG A 21 -8.107 7.833 26.275 1.00 0.00 C ATOM 223 NE ARG A 21 -7.544 9.070 26.823 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.255 9.324 28.075 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.287 8.409 28.996 1.00 0.00 N ATOM 226 NH2 ARG A 21 -6.921 10.533 28.391 1.00 0.00 N ATOM 0 H ARG A 21 -10.840 7.669 23.203 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.747 8.430 25.846 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.281 9.232 23.317 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.893 10.024 24.831 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.781 7.007 24.406 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.398 8.072 24.258 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.045 7.605 26.781 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.428 7.004 26.475 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.356 9.817 26.154 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.544 7.452 28.755 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.055 8.648 29.960 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.888 11.257 27.673 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.690 10.762 29.358 1.00 0.00 H new ATOM 240 N ALA A 22 -11.668 10.995 23.962 1.00 0.00 N ATOM 241 CA ALA A 22 -12.332 12.299 23.998 1.00 0.00 C ATOM 242 C ALA A 22 -13.797 12.238 24.495 1.00 0.00 C ATOM 243 O ALA A 22 -14.314 13.240 24.994 1.00 0.00 O ATOM 244 CB ALA A 22 -12.241 12.925 22.602 1.00 0.00 C ATOM 0 H ALA A 22 -11.406 10.696 23.023 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.816 12.920 24.730 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.731 13.899 22.607 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.194 13.047 22.325 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.734 12.275 21.879 1.00 0.00 H new