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 -39:sc= 0.196 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -16:sc= 0.114 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 -8.563 1.296 14.582 1.00 0.00 N ATOM 59 CA THR A 12 -7.955 0.350 15.538 1.00 0.00 C ATOM 60 C THR A 12 -8.133 0.788 16.993 1.00 0.00 C ATOM 61 O THR A 12 -8.501 1.932 17.270 1.00 0.00 O ATOM 62 CB THR A 12 -6.445 0.210 15.272 1.00 0.00 C ATOM 63 OG1 THR A 12 -5.842 1.487 15.185 1.00 0.00 O ATOM 64 CG2 THR A 12 -6.171 -0.538 13.972 1.00 0.00 C ATOM 0 HA THR A 12 -8.469 -0.600 15.390 1.00 0.00 H new ATOM 0 HB THR A 12 -6.024 -0.354 16.104 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.437 2.098 14.702 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.095 -0.617 13.818 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.604 -1.537 14.029 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.618 0.005 13.139 1.00 0.00 H new ATOM 72 N ALA A 13 -7.806 -0.101 17.936 1.00 0.00 N ATOM 73 CA ALA A 13 -7.897 0.118 19.383 1.00 0.00 C ATOM 74 C ALA A 13 -7.332 1.462 19.874 1.00 0.00 C ATOM 75 O ALA A 13 -7.948 2.096 20.730 1.00 0.00 O ATOM 76 CB ALA A 13 -7.189 -1.039 20.088 1.00 0.00 C ATOM 0 H ALA A 13 -7.457 -1.030 17.703 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.958 0.157 19.629 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.245 -0.896 21.167 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.673 -1.979 19.821 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.144 -1.068 19.779 1.00 0.00 H new ATOM 82 N LYS A 14 -6.187 1.916 19.343 1.00 0.00 N ATOM 83 CA LYS A 14 -5.540 3.173 19.769 1.00 0.00 C ATOM 84 C LYS A 14 -6.408 4.397 19.463 1.00 0.00 C ATOM 85 O LYS A 14 -6.784 5.146 20.368 1.00 0.00 O ATOM 86 CB LYS A 14 -4.123 3.297 19.175 1.00 0.00 C ATOM 87 CG LYS A 14 -3.244 2.095 19.571 1.00 0.00 C ATOM 88 CD LYS A 14 -1.732 2.347 19.462 1.00 0.00 C ATOM 89 CE LYS A 14 -1.257 3.277 20.586 1.00 0.00 C ATOM 90 NZ LYS A 14 0.215 3.252 20.762 1.00 0.00 N ATOM 0 H LYS A 14 -5.681 1.425 18.606 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.434 3.138 20.853 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.186 3.362 18.089 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.660 4.220 19.524 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.479 1.812 20.597 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.505 1.247 18.938 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.195 1.400 19.515 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.501 2.791 18.494 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.576 4.296 20.369 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.736 2.986 21.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.483 3.897 21.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.520 2.286 20.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.675 3.556 19.880 1.00 0.00 H new ATOM 104 N SER A 15 -6.766 4.579 18.191 1.00 0.00 N ATOM 105 CA SER A 15 -7.647 5.667 17.736 1.00 0.00 C ATOM 106 C SER A 15 -9.081 5.555 18.279 1.00 0.00 C ATOM 107 O SER A 15 -9.682 6.568 18.647 1.00 0.00 O ATOM 108 CB SER A 15 -7.640 5.758 16.208 1.00 0.00 C ATOM 109 OG SER A 15 -8.200 4.610 15.594 1.00 0.00 O ATOM 0 H SER A 15 -6.451 3.970 17.435 1.00 0.00 H new ATOM 0 HA SER A 15 -7.242 6.591 18.149 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.198 6.641 15.897 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.616 5.889 15.860 1.00 0.00 H new ATOM 0 HG SER A 15 -8.252 3.882 16.248 1.00 0.00 H new ATOM 115 N ARG A 16 -9.613 4.331 18.414 1.00 0.00 N ATOM 116 CA ARG A 16 -10.898 4.029 19.066 1.00 0.00 C ATOM 117 C ARG A 16 -10.912 4.459 20.533 1.00 0.00 C ATOM 118 O ARG A 16 -11.863 5.108 20.959 1.00 0.00 O ATOM 119 CB ARG A 16 -11.215 2.533 18.893 1.00 0.00 C ATOM 120 CG ARG A 16 -12.522 2.112 19.585 1.00 0.00 C ATOM 121 CD ARG A 16 -12.991 0.716 19.157 1.00 0.00 C ATOM 122 NE ARG A 16 -11.993 -0.337 19.446 1.00 0.00 N ATOM 123 CZ ARG A 16 -11.394 -1.130 18.576 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.508 -1.004 17.288 1.00 0.00 N ATOM 125 NH2 ARG A 16 -10.633 -2.105 18.960 1.00 0.00 N ATOM 0 H ARG A 16 -9.146 3.496 18.061 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.684 4.609 18.583 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.283 2.302 17.830 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.391 1.944 19.295 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.379 2.128 20.665 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.301 2.839 19.356 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.923 0.478 19.670 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.207 0.722 18.089 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.739 -0.465 20.426 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.086 -0.260 16.898 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.019 -1.649 16.667 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.485 -2.275 19.955 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.182 -2.703 18.268 1.00 0.00 H new ATOM 139 N TYR A 17 -9.873 4.142 21.304 1.00 0.00 N ATOM 140 CA TYR A 17 -9.763 4.551 22.706 1.00 0.00 C ATOM 141 C TYR A 17 -9.710 6.079 22.861 1.00 0.00 C ATOM 142 O TYR A 17 -10.428 6.632 23.694 1.00 0.00 O ATOM 143 CB TYR A 17 -8.558 3.870 23.365 1.00 0.00 C ATOM 144 CG TYR A 17 -8.531 4.036 24.870 1.00 0.00 C ATOM 145 CD1 TYR A 17 -9.545 3.439 25.646 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.513 4.785 25.494 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.556 3.602 27.042 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.515 4.937 26.895 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.541 4.353 27.670 1.00 0.00 C ATOM 150 OH TYR A 17 -8.565 4.496 29.021 1.00 0.00 O ATOM 0 H TYR A 17 -9.080 3.592 20.974 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.665 4.223 23.222 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.572 2.807 23.123 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.641 4.281 22.944 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.316 2.854 25.166 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.734 5.241 24.901 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.341 3.153 27.633 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.730 5.501 27.377 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.800 5.038 29.306 1.00 0.00 H new ATOM 160 N LYS A 18 -8.941 6.780 22.013 1.00 0.00 N ATOM 161 CA LYS A 18 -8.955 8.253 21.914 1.00 0.00 C ATOM 162 C LYS A 18 -10.368 8.794 21.661 1.00 0.00 C ATOM 163 O LYS A 18 -10.825 9.665 22.401 1.00 0.00 O ATOM 164 CB LYS A 18 -7.913 8.707 20.870 1.00 0.00 C ATOM 165 CG LYS A 18 -7.776 10.232 20.689 1.00 0.00 C ATOM 166 CD LYS A 18 -8.711 10.816 19.616 1.00 0.00 C ATOM 167 CE LYS A 18 -8.329 12.273 19.336 1.00 0.00 C ATOM 168 NZ LYS A 18 -9.257 12.909 18.365 1.00 0.00 N ATOM 0 H LYS A 18 -8.285 6.338 21.369 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.663 8.686 22.871 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.941 8.303 21.153 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.173 8.266 19.908 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.981 10.721 21.641 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.745 10.466 20.425 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.641 10.229 18.700 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.746 10.760 19.952 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.337 12.837 20.269 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.312 12.314 18.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.966 13.894 18.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.231 12.386 17.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.224 12.893 18.747 1.00 0.00 H new ATOM 182 N ALA A 19 -11.081 8.255 20.670 1.00 0.00 N ATOM 183 CA ALA A 19 -12.472 8.615 20.383 1.00 0.00 C ATOM 184 C ALA A 19 -13.413 8.377 21.585 1.00 0.00 C ATOM 185 O ALA A 19 -14.199 9.260 21.929 1.00 0.00 O ATOM 186 CB ALA A 19 -12.935 7.866 19.126 1.00 0.00 C ATOM 0 H ALA A 19 -10.705 7.549 20.037 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.519 9.688 20.196 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.970 8.129 18.906 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.303 8.145 18.283 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.862 6.792 19.295 1.00 0.00 H new ATOM 192 N ARG A 20 -13.311 7.225 22.264 1.00 0.00 N ATOM 193 CA ARG A 20 -14.070 6.899 23.489 1.00 0.00 C ATOM 194 C ARG A 20 -13.813 7.900 24.620 1.00 0.00 C ATOM 195 O ARG A 20 -14.772 8.461 25.151 1.00 0.00 O ATOM 196 CB ARG A 20 -13.776 5.458 23.941 1.00 0.00 C ATOM 197 CG ARG A 20 -14.451 4.419 23.026 1.00 0.00 C ATOM 198 CD ARG A 20 -14.027 2.983 23.368 1.00 0.00 C ATOM 199 NE ARG A 20 -14.429 2.581 24.734 1.00 0.00 N ATOM 200 CZ ARG A 20 -15.611 2.150 25.141 1.00 0.00 C ATOM 201 NH1 ARG A 20 -16.627 2.023 24.334 1.00 0.00 N ATOM 202 NH2 ARG A 20 -15.799 1.835 26.390 1.00 0.00 N ATOM 0 H ARG A 20 -12.685 6.474 21.973 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.129 6.975 23.243 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.699 5.292 23.946 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.124 5.321 24.965 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.534 4.507 23.115 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.198 4.633 21.988 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.469 2.296 22.646 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.945 2.895 23.271 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.705 2.644 25.450 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.527 2.260 23.347 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.522 1.687 24.690 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.033 1.920 27.058 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -16.712 1.503 26.700 1.00 0.00 H new ATOM 216 N ARG A 21 -12.545 8.174 24.964 1.00 0.00 N ATOM 217 CA ARG A 21 -12.158 9.189 25.968 1.00 0.00 C ATOM 218 C ARG A 21 -12.705 10.582 25.639 1.00 0.00 C ATOM 219 O ARG A 21 -13.115 11.293 26.557 1.00 0.00 O ATOM 220 CB ARG A 21 -10.631 9.298 26.093 1.00 0.00 C ATOM 221 CG ARG A 21 -9.897 8.121 26.758 1.00 0.00 C ATOM 222 CD ARG A 21 -8.429 8.474 27.075 1.00 0.00 C ATOM 223 NE ARG A 21 -7.659 8.844 25.866 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.568 10.044 25.318 1.00 0.00 C ATOM 225 NH1 ARG A 21 -8.036 11.122 25.861 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.005 10.229 24.167 1.00 0.00 N ATOM 0 H ARG A 21 -11.746 7.693 24.550 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.593 8.849 26.908 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.218 9.433 25.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.401 10.202 26.657 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.412 7.843 27.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.929 7.253 26.100 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.403 9.301 27.785 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.951 7.623 27.559 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.144 8.093 25.407 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.508 11.075 26.764 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.933 12.019 25.386 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.616 9.436 23.656 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.951 11.167 23.771 1.00 0.00 H new ATOM 240 N ALA A 22 -12.694 10.972 24.362 1.00 0.00 N ATOM 241 CA ALA A 22 -13.206 12.253 23.872 1.00 0.00 C ATOM 242 C ALA A 22 -14.743 12.357 23.963 1.00 0.00 C ATOM 243 O ALA A 22 -15.264 13.349 24.470 1.00 0.00 O ATOM 244 CB ALA A 22 -12.716 12.463 22.435 1.00 0.00 C ATOM 0 H ALA A 22 -12.316 10.386 23.617 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.820 13.045 24.514 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.091 13.415 22.058 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.626 12.471 22.420 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.082 11.653 21.804 1.00 0.00 H new