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= 1.21 USER MOD Set 1.2: A 15 SER OG : rot 83:sc= 1.19 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 -6.247 4.326 13.342 1.00 0.00 N ATOM 59 CA THR A 12 -5.309 3.565 14.190 1.00 0.00 C ATOM 60 C THR A 12 -5.946 3.117 15.511 1.00 0.00 C ATOM 61 O THR A 12 -6.968 3.658 15.941 1.00 0.00 O ATOM 62 CB THR A 12 -4.027 4.363 14.492 1.00 0.00 C ATOM 63 OG1 THR A 12 -4.297 5.500 15.284 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.316 4.846 13.229 1.00 0.00 C ATOM 0 HA THR A 12 -5.048 2.678 13.613 1.00 0.00 H new ATOM 0 HB THR A 12 -3.382 3.665 15.026 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.462 5.983 15.458 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.420 5.402 13.506 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.036 3.988 12.618 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.984 5.494 12.661 1.00 0.00 H new ATOM 72 N ALA A 13 -5.320 2.153 16.196 1.00 0.00 N ATOM 73 CA ALA A 13 -5.749 1.697 17.522 1.00 0.00 C ATOM 74 C ALA A 13 -5.791 2.848 18.547 1.00 0.00 C ATOM 75 O ALA A 13 -6.751 2.954 19.313 1.00 0.00 O ATOM 76 CB ALA A 13 -4.822 0.562 17.973 1.00 0.00 C ATOM 0 H ALA A 13 -4.497 1.665 15.843 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.771 1.324 17.458 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.129 0.212 18.959 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.881 -0.261 17.261 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.796 0.927 18.021 1.00 0.00 H new ATOM 82 N LYS A 14 -4.793 3.749 18.526 1.00 0.00 N ATOM 83 CA LYS A 14 -4.774 4.974 19.345 1.00 0.00 C ATOM 84 C LYS A 14 -5.935 5.912 19.011 1.00 0.00 C ATOM 85 O LYS A 14 -6.641 6.357 19.912 1.00 0.00 O ATOM 86 CB LYS A 14 -3.439 5.730 19.214 1.00 0.00 C ATOM 87 CG LYS A 14 -2.216 4.935 19.712 1.00 0.00 C ATOM 88 CD LYS A 14 -1.271 5.790 20.572 1.00 0.00 C ATOM 89 CE LYS A 14 -0.668 6.972 19.802 1.00 0.00 C ATOM 90 NZ LYS A 14 0.068 7.891 20.703 1.00 0.00 N ATOM 0 H LYS A 14 -3.969 3.646 17.934 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.888 4.646 20.378 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.285 5.996 18.168 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.505 6.663 19.774 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.556 4.078 20.293 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.668 4.543 18.855 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.817 6.167 21.437 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.465 5.162 20.952 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.007 6.599 19.031 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.462 7.519 19.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.462 8.678 20.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.582 8.266 21.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.841 7.375 21.170 1.00 0.00 H new ATOM 104 N SER A 15 -6.153 6.202 17.728 1.00 0.00 N ATOM 105 CA SER A 15 -7.200 7.133 17.273 1.00 0.00 C ATOM 106 C SER A 15 -8.610 6.629 17.607 1.00 0.00 C ATOM 107 O SER A 15 -9.440 7.392 18.110 1.00 0.00 O ATOM 108 CB SER A 15 -7.080 7.404 15.771 1.00 0.00 C ATOM 109 OG SER A 15 -5.765 7.841 15.465 1.00 0.00 O ATOM 0 H SER A 15 -5.608 5.798 16.966 1.00 0.00 H new ATOM 0 HA SER A 15 -7.045 8.066 17.814 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.312 6.499 15.209 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.804 8.161 15.470 1.00 0.00 H new ATOM 0 HG SER A 15 -5.176 7.064 15.368 1.00 0.00 H new ATOM 115 N ARG A 16 -8.876 5.332 17.397 1.00 0.00 N ATOM 116 CA ARG A 16 -10.144 4.676 17.759 1.00 0.00 C ATOM 117 C ARG A 16 -10.345 4.544 19.273 1.00 0.00 C ATOM 118 O ARG A 16 -11.473 4.690 19.739 1.00 0.00 O ATOM 119 CB ARG A 16 -10.264 3.323 17.037 1.00 0.00 C ATOM 120 CG ARG A 16 -10.474 3.536 15.526 1.00 0.00 C ATOM 121 CD ARG A 16 -10.760 2.231 14.775 1.00 0.00 C ATOM 122 NE ARG A 16 -9.562 1.378 14.664 1.00 0.00 N ATOM 123 CZ ARG A 16 -9.423 0.112 15.015 1.00 0.00 C ATOM 124 NH1 ARG A 16 -10.353 -0.573 15.610 1.00 0.00 N ATOM 125 NH2 ARG A 16 -8.326 -0.535 14.766 1.00 0.00 N ATOM 0 H ARG A 16 -8.206 4.697 16.964 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.954 5.322 17.420 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.363 2.733 17.206 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.098 2.756 17.450 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.303 4.227 15.373 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.586 4.006 15.103 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.548 1.682 15.291 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.133 2.462 13.777 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.735 1.822 14.265 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.248 -0.135 15.830 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.189 -1.549 15.857 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.554 -0.066 14.292 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.236 -1.512 15.044 1.00 0.00 H new ATOM 139 N TYR A 17 -9.282 4.354 20.059 1.00 0.00 N ATOM 140 CA TYR A 17 -9.346 4.448 21.525 1.00 0.00 C ATOM 141 C TYR A 17 -9.651 5.877 22.012 1.00 0.00 C ATOM 142 O TYR A 17 -10.475 6.069 22.908 1.00 0.00 O ATOM 143 CB TYR A 17 -8.043 3.933 22.150 1.00 0.00 C ATOM 144 CG TYR A 17 -8.079 3.957 23.664 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.854 3.002 24.349 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.376 4.945 24.383 1.00 0.00 C ATOM 147 CE1 TYR A 17 -8.959 3.057 25.750 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.448 4.977 25.789 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.263 4.048 26.474 1.00 0.00 C ATOM 150 OH TYR A 17 -8.394 4.097 27.825 1.00 0.00 O ATOM 0 H TYR A 17 -8.353 4.131 19.701 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.174 3.819 21.851 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.858 2.914 21.810 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.210 4.542 21.800 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.368 2.228 23.799 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.782 5.677 23.856 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.574 2.339 26.273 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.881 5.711 26.343 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.853 4.833 28.180 1.00 0.00 H new ATOM 160 N LYS A 18 -9.043 6.900 21.399 1.00 0.00 N ATOM 161 CA LYS A 18 -9.274 8.318 21.723 1.00 0.00 C ATOM 162 C LYS A 18 -10.724 8.774 21.489 1.00 0.00 C ATOM 163 O LYS A 18 -11.203 9.658 22.196 1.00 0.00 O ATOM 164 CB LYS A 18 -8.240 9.175 20.976 1.00 0.00 C ATOM 165 CG LYS A 18 -8.242 10.639 21.444 1.00 0.00 C ATOM 166 CD LYS A 18 -6.927 11.356 21.114 1.00 0.00 C ATOM 167 CE LYS A 18 -6.663 11.482 19.608 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.311 12.040 19.349 1.00 0.00 N ATOM 0 H LYS A 18 -8.364 6.766 20.650 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.133 8.454 22.795 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.247 8.751 21.123 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.447 9.138 19.906 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.070 11.168 20.972 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.413 10.674 22.520 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.944 12.352 21.557 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.101 10.815 21.576 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.753 10.503 19.136 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.418 12.124 19.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.157 12.115 18.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.236 12.983 19.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.592 11.413 19.762 1.00 0.00 H new ATOM 182 N ALA A 19 -11.467 8.125 20.588 1.00 0.00 N ATOM 183 CA ALA A 19 -12.919 8.300 20.475 1.00 0.00 C ATOM 184 C ALA A 19 -13.665 7.855 21.754 1.00 0.00 C ATOM 185 O ALA A 19 -14.529 8.581 22.250 1.00 0.00 O ATOM 186 CB ALA A 19 -13.422 7.555 19.232 1.00 0.00 C ATOM 0 H ALA A 19 -11.079 7.463 19.916 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.133 9.363 20.363 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.501 7.682 19.143 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.935 7.958 18.344 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.188 6.494 19.324 1.00 0.00 H new ATOM 192 N ARG A 20 -13.302 6.696 22.332 1.00 0.00 N ATOM 193 CA ARG A 20 -13.839 6.182 23.612 1.00 0.00 C ATOM 194 C ARG A 20 -13.551 7.150 24.766 1.00 0.00 C ATOM 195 O ARG A 20 -14.448 7.465 25.550 1.00 0.00 O ATOM 196 CB ARG A 20 -13.273 4.784 23.952 1.00 0.00 C ATOM 197 CG ARG A 20 -13.308 3.771 22.794 1.00 0.00 C ATOM 198 CD ARG A 20 -12.664 2.443 23.214 1.00 0.00 C ATOM 199 NE ARG A 20 -12.431 1.565 22.051 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.739 0.438 22.028 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.183 -0.080 23.082 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.572 -0.231 20.928 1.00 0.00 N ATOM 0 H ARG A 20 -12.610 6.073 21.915 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.918 6.095 23.485 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.241 4.897 24.285 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.836 4.374 24.791 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.339 3.599 22.486 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.781 4.179 21.931 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.718 2.639 23.719 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.309 1.935 23.932 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.849 1.859 21.169 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.269 0.386 23.985 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.660 -0.953 23.006 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.978 0.110 20.057 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.034 -1.098 20.935 1.00 0.00 H new ATOM 216 N ARG A 21 -12.314 7.661 24.836 1.00 0.00 N ATOM 217 CA ARG A 21 -11.873 8.705 25.783 1.00 0.00 C ATOM 218 C ARG A 21 -12.724 9.975 25.666 1.00 0.00 C ATOM 219 O ARG A 21 -13.261 10.440 26.669 1.00 0.00 O ATOM 220 CB ARG A 21 -10.393 9.055 25.559 1.00 0.00 C ATOM 221 CG ARG A 21 -9.379 7.938 25.858 1.00 0.00 C ATOM 222 CD ARG A 21 -8.938 7.917 27.327 1.00 0.00 C ATOM 223 NE ARG A 21 -8.168 9.124 27.693 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.499 9.310 28.816 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.277 8.350 29.662 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.019 10.479 29.112 1.00 0.00 N ATOM 0 H ARG A 21 -11.565 7.352 24.216 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.000 8.299 26.787 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.267 9.363 24.521 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.147 9.917 26.180 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.820 6.975 25.601 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.503 8.068 25.222 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.816 7.840 27.968 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.331 7.031 27.510 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.152 9.885 27.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.624 7.410 29.470 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.755 8.536 30.519 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.157 11.263 28.475 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.503 10.613 29.982 1.00 0.00 H new ATOM 240 N ALA A 22 -12.875 10.518 24.457 1.00 0.00 N ATOM 241 CA ALA A 22 -13.681 11.710 24.182 1.00 0.00 C ATOM 242 C ALA A 22 -15.157 11.540 24.597 1.00 0.00 C ATOM 243 O ALA A 22 -15.723 12.429 25.236 1.00 0.00 O ATOM 244 CB ALA A 22 -13.546 12.065 22.697 1.00 0.00 C ATOM 0 H ALA A 22 -12.431 10.133 23.623 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.303 12.532 24.790 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.142 12.951 22.479 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.500 12.265 22.464 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.900 11.232 22.090 1.00 0.00 H new