USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 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= 0.814 USER MOD Set 1.2: A 15 SER OG : rot 78:sc= 0.861 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0708) 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 -9.088 1.709 14.003 1.00 0.00 N ATOM 59 CA THR A 12 -8.213 0.774 14.736 1.00 0.00 C ATOM 60 C THR A 12 -8.451 0.796 16.249 1.00 0.00 C ATOM 61 O THR A 12 -9.104 1.699 16.772 1.00 0.00 O ATOM 62 CB THR A 12 -6.734 1.121 14.494 1.00 0.00 C ATOM 63 OG1 THR A 12 -6.473 2.455 14.902 1.00 0.00 O ATOM 64 CG2 THR A 12 -6.326 0.994 13.029 1.00 0.00 C ATOM 0 HA THR A 12 -8.455 -0.219 14.357 1.00 0.00 H new ATOM 0 HB THR A 12 -6.156 0.405 15.078 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.529 2.666 14.745 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.272 1.252 12.921 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.485 -0.031 12.695 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.929 1.671 12.423 1.00 0.00 H new ATOM 72 N ALA A 13 -7.850 -0.143 16.983 1.00 0.00 N ATOM 73 CA ALA A 13 -7.833 -0.176 18.448 1.00 0.00 C ATOM 74 C ALA A 13 -7.344 1.142 19.089 1.00 0.00 C ATOM 75 O ALA A 13 -7.927 1.609 20.071 1.00 0.00 O ATOM 76 CB ALA A 13 -6.958 -1.356 18.880 1.00 0.00 C ATOM 0 H ALA A 13 -7.347 -0.924 16.563 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.857 -0.299 18.802 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.926 -1.406 19.968 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.376 -2.282 18.486 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.948 -1.221 18.493 1.00 0.00 H new ATOM 82 N LYS A 14 -6.308 1.779 18.517 1.00 0.00 N ATOM 83 CA LYS A 14 -5.844 3.121 18.920 1.00 0.00 C ATOM 84 C LYS A 14 -6.899 4.199 18.668 1.00 0.00 C ATOM 85 O LYS A 14 -7.214 4.966 19.577 1.00 0.00 O ATOM 86 CB LYS A 14 -4.522 3.484 18.222 1.00 0.00 C ATOM 87 CG LYS A 14 -3.349 2.671 18.787 1.00 0.00 C ATOM 88 CD LYS A 14 -1.987 3.295 18.436 1.00 0.00 C ATOM 89 CE LYS A 14 -0.863 2.744 19.327 1.00 0.00 C ATOM 90 NZ LYS A 14 -0.940 3.280 20.713 1.00 0.00 N ATOM 0 H LYS A 14 -5.763 1.375 17.755 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.669 3.083 19.995 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.612 3.300 17.151 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.323 4.548 18.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.446 2.601 19.870 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.392 1.654 18.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.754 3.095 17.390 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.043 4.378 18.548 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.922 1.656 19.355 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.103 3.000 18.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.077 3.023 21.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.029 4.316 20.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.768 2.877 21.196 1.00 0.00 H new ATOM 104 N SER A 15 -7.465 4.244 17.460 1.00 0.00 N ATOM 105 CA SER A 15 -8.522 5.199 17.073 1.00 0.00 C ATOM 106 C SER A 15 -9.747 5.090 17.992 1.00 0.00 C ATOM 107 O SER A 15 -10.239 6.090 18.516 1.00 0.00 O ATOM 108 CB SER A 15 -8.957 4.980 15.617 1.00 0.00 C ATOM 109 OG SER A 15 -7.847 4.967 14.734 1.00 0.00 O ATOM 0 H SER A 15 -7.202 3.610 16.706 1.00 0.00 H new ATOM 0 HA SER A 15 -8.098 6.198 17.175 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.497 4.037 15.537 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.648 5.769 15.321 1.00 0.00 H new ATOM 0 HG SER A 15 -7.395 4.099 14.790 1.00 0.00 H new ATOM 115 N ARG A 16 -10.196 3.853 18.234 1.00 0.00 N ATOM 116 CA ARG A 16 -11.263 3.430 19.152 1.00 0.00 C ATOM 117 C ARG A 16 -11.019 3.914 20.579 1.00 0.00 C ATOM 118 O ARG A 16 -11.892 4.557 21.161 1.00 0.00 O ATOM 119 CB ARG A 16 -11.353 1.897 19.055 1.00 0.00 C ATOM 120 CG ARG A 16 -12.424 1.229 19.930 1.00 0.00 C ATOM 121 CD ARG A 16 -12.331 -0.303 19.810 1.00 0.00 C ATOM 122 NE ARG A 16 -12.537 -0.746 18.417 1.00 0.00 N ATOM 123 CZ ARG A 16 -11.788 -1.554 17.691 1.00 0.00 C ATOM 124 NH1 ARG A 16 -10.771 -2.223 18.145 1.00 0.00 N ATOM 125 NH2 ARG A 16 -12.042 -1.718 16.430 1.00 0.00 N ATOM 0 H ARG A 16 -9.788 3.052 17.752 1.00 0.00 H new ATOM 0 HA ARG A 16 -12.214 3.880 18.868 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.542 1.629 18.016 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.382 1.478 19.320 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.292 1.528 20.970 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.415 1.565 19.625 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.355 -0.639 20.160 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.077 -0.766 20.455 1.00 0.00 H new ATOM 0 HE ARG A 16 -13.369 -0.379 17.954 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.504 -2.142 19.126 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.239 -2.829 17.520 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.822 -1.222 15.998 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.462 -2.343 15.870 1.00 0.00 H new ATOM 139 N TYR A 17 -9.845 3.635 21.146 1.00 0.00 N ATOM 140 CA TYR A 17 -9.515 4.057 22.508 1.00 0.00 C ATOM 141 C TYR A 17 -9.422 5.584 22.653 1.00 0.00 C ATOM 142 O TYR A 17 -9.970 6.152 23.600 1.00 0.00 O ATOM 143 CB TYR A 17 -8.227 3.384 22.996 1.00 0.00 C ATOM 144 CG TYR A 17 -8.156 3.441 24.505 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.961 2.556 25.242 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.416 4.443 25.165 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.081 2.713 26.630 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.517 4.582 26.564 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.382 3.735 27.292 1.00 0.00 C ATOM 150 OH TYR A 17 -8.564 3.872 28.628 1.00 0.00 O ATOM 0 H TYR A 17 -9.102 3.115 20.679 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.340 3.731 23.141 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.199 2.347 22.661 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.360 3.883 22.563 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.486 1.757 24.740 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.773 5.102 24.600 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.715 2.044 27.193 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.935 5.333 27.077 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.019 4.617 28.958 1.00 0.00 H new ATOM 160 N LYS A 18 -8.785 6.268 21.695 1.00 0.00 N ATOM 161 CA LYS A 18 -8.704 7.736 21.653 1.00 0.00 C ATOM 162 C LYS A 18 -10.096 8.379 21.584 1.00 0.00 C ATOM 163 O LYS A 18 -10.376 9.311 22.334 1.00 0.00 O ATOM 164 CB LYS A 18 -7.785 8.156 20.496 1.00 0.00 C ATOM 165 CG LYS A 18 -7.304 9.612 20.630 1.00 0.00 C ATOM 166 CD LYS A 18 -6.306 10.014 19.531 1.00 0.00 C ATOM 167 CE LYS A 18 -5.011 9.190 19.597 1.00 0.00 C ATOM 168 NZ LYS A 18 -4.044 9.599 18.547 1.00 0.00 N ATOM 0 H LYS A 18 -8.305 5.814 20.918 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.266 8.104 22.580 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.921 7.492 20.462 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.316 8.037 19.552 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.165 10.279 20.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.837 9.747 21.606 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.770 9.881 18.554 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.067 11.073 19.629 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.554 9.310 20.579 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.247 8.132 19.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.183 9.021 18.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.471 9.461 17.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.799 10.602 18.672 1.00 0.00 H new ATOM 182 N ALA A 19 -11.004 7.834 20.770 1.00 0.00 N ATOM 183 CA ALA A 19 -12.418 8.219 20.754 1.00 0.00 C ATOM 184 C ALA A 19 -13.110 7.991 22.116 1.00 0.00 C ATOM 185 O ALA A 19 -13.799 8.888 22.603 1.00 0.00 O ATOM 186 CB ALA A 19 -13.132 7.482 19.614 1.00 0.00 C ATOM 0 H ALA A 19 -10.775 7.104 20.095 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.480 9.292 20.574 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.184 7.766 19.600 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.671 7.749 18.663 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.049 6.406 19.768 1.00 0.00 H new ATOM 192 N ARG A 20 -12.898 6.834 22.766 1.00 0.00 N ATOM 193 CA ARG A 20 -13.429 6.521 24.111 1.00 0.00 C ATOM 194 C ARG A 20 -13.014 7.568 25.157 1.00 0.00 C ATOM 195 O ARG A 20 -13.862 8.050 25.910 1.00 0.00 O ATOM 196 CB ARG A 20 -13.011 5.098 24.536 1.00 0.00 C ATOM 197 CG ARG A 20 -13.926 4.532 25.637 1.00 0.00 C ATOM 198 CD ARG A 20 -13.336 3.300 26.342 1.00 0.00 C ATOM 199 NE ARG A 20 -13.039 2.184 25.419 1.00 0.00 N ATOM 200 CZ ARG A 20 -12.314 1.116 25.702 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.906 0.851 26.907 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.959 0.279 24.773 1.00 0.00 N ATOM 0 H ARG A 20 -12.344 6.075 22.368 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.517 6.557 24.054 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.037 4.438 23.669 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.981 5.114 24.893 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.116 5.309 26.377 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.888 4.266 25.199 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.420 3.589 26.858 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.036 2.956 27.104 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.429 2.244 24.478 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.144 1.478 27.675 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.348 0.016 27.084 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.240 0.441 23.806 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.399 -0.540 25.011 1.00 0.00 H new ATOM 216 N ARG A 21 -11.728 7.952 25.180 1.00 0.00 N ATOM 217 CA ARG A 21 -11.180 9.043 26.012 1.00 0.00 C ATOM 218 C ARG A 21 -11.818 10.399 25.674 1.00 0.00 C ATOM 219 O ARG A 21 -12.295 11.080 26.581 1.00 0.00 O ATOM 220 CB ARG A 21 -9.644 9.109 25.883 1.00 0.00 C ATOM 221 CG ARG A 21 -8.891 7.895 26.465 1.00 0.00 C ATOM 222 CD ARG A 21 -8.948 7.763 27.997 1.00 0.00 C ATOM 223 NE ARG A 21 -8.274 8.884 28.686 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.332 8.828 29.610 1.00 0.00 C ATOM 225 NH1 ARG A 21 -6.795 7.737 30.065 1.00 0.00 N ATOM 226 NH2 ARG A 21 -6.860 9.911 30.140 1.00 0.00 N ATOM 0 H ARG A 21 -11.017 7.501 24.604 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.430 8.819 27.049 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.386 9.207 24.828 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.290 10.011 26.382 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.301 6.987 26.022 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.846 7.955 26.160 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.989 7.718 28.316 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.482 6.824 28.295 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.575 9.820 28.413 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.097 6.831 29.706 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.071 7.785 30.782 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.216 10.820 29.845 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.133 9.855 30.853 1.00 0.00 H new ATOM 240 N ALA A 22 -11.866 10.778 24.395 1.00 0.00 N ATOM 241 CA ALA A 22 -12.407 12.054 23.918 1.00 0.00 C ATOM 242 C ALA A 22 -13.895 12.272 24.263 1.00 0.00 C ATOM 243 O ALA A 22 -14.277 13.349 24.723 1.00 0.00 O ATOM 244 CB ALA A 22 -12.190 12.145 22.401 1.00 0.00 C ATOM 0 H ALA A 22 -11.519 10.188 23.639 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.870 12.847 24.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.588 13.090 22.033 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.124 12.091 22.182 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.704 11.319 21.910 1.00 0.00 H new