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 -55:sc= 1.05 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0.763 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 -8.353 2.356 14.051 1.00 0.00 N ATOM 59 CA THR A 12 -7.511 1.396 14.802 1.00 0.00 C ATOM 60 C THR A 12 -7.983 1.219 16.255 1.00 0.00 C ATOM 61 O THR A 12 -8.823 1.978 16.740 1.00 0.00 O ATOM 62 CB THR A 12 -6.034 1.836 14.814 1.00 0.00 C ATOM 63 OG1 THR A 12 -5.856 2.981 15.617 1.00 0.00 O ATOM 64 CG2 THR A 12 -5.470 2.143 13.427 1.00 0.00 C ATOM 0 HA THR A 12 -7.608 0.442 14.283 1.00 0.00 H new ATOM 0 HB THR A 12 -5.491 0.982 15.220 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.453 3.694 15.307 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.427 2.446 13.517 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.537 1.253 12.802 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.044 2.950 12.971 1.00 0.00 H new ATOM 72 N ALA A 13 -7.404 0.272 17.003 1.00 0.00 N ATOM 73 CA ALA A 13 -7.629 0.154 18.451 1.00 0.00 C ATOM 74 C ALA A 13 -7.286 1.454 19.216 1.00 0.00 C ATOM 75 O ALA A 13 -8.009 1.846 20.134 1.00 0.00 O ATOM 76 CB ALA A 13 -6.821 -1.036 18.978 1.00 0.00 C ATOM 0 H ALA A 13 -6.769 -0.431 16.625 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.692 -0.015 18.623 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.978 -1.136 20.052 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.147 -1.948 18.477 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.762 -0.873 18.780 1.00 0.00 H new ATOM 82 N LYS A 14 -6.218 2.155 18.801 1.00 0.00 N ATOM 83 CA LYS A 14 -5.824 3.485 19.305 1.00 0.00 C ATOM 84 C LYS A 14 -6.910 4.534 19.030 1.00 0.00 C ATOM 85 O LYS A 14 -7.296 5.280 19.929 1.00 0.00 O ATOM 86 CB LYS A 14 -4.473 3.925 18.697 1.00 0.00 C ATOM 87 CG LYS A 14 -3.392 2.828 18.711 1.00 0.00 C ATOM 88 CD LYS A 14 -1.993 3.393 18.414 1.00 0.00 C ATOM 89 CE LYS A 14 -0.920 2.294 18.332 1.00 0.00 C ATOM 90 NZ LYS A 14 -0.548 1.745 19.665 1.00 0.00 N ATOM 0 H LYS A 14 -5.584 1.803 18.084 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.705 3.406 20.386 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.637 4.246 17.668 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.104 4.791 19.246 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.386 2.338 19.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.639 2.066 17.972 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.019 3.942 17.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.720 4.106 19.192 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.285 1.484 17.700 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.030 2.698 17.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.178 1.009 19.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.173 2.509 20.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.389 1.333 20.118 1.00 0.00 H new ATOM 104 N SER A 15 -7.440 4.555 17.805 1.00 0.00 N ATOM 105 CA SER A 15 -8.528 5.439 17.358 1.00 0.00 C ATOM 106 C SER A 15 -9.819 5.222 18.159 1.00 0.00 C ATOM 107 O SER A 15 -10.417 6.181 18.652 1.00 0.00 O ATOM 108 CB SER A 15 -8.821 5.232 15.864 1.00 0.00 C ATOM 109 OG SER A 15 -7.628 5.155 15.095 1.00 0.00 O ATOM 0 H SER A 15 -7.113 3.934 17.065 1.00 0.00 H new ATOM 0 HA SER A 15 -8.187 6.460 17.529 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.398 4.317 15.731 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.437 6.054 15.498 1.00 0.00 H new ATOM 0 HG SER A 15 -7.855 5.022 14.151 1.00 0.00 H new ATOM 115 N ARG A 16 -10.236 3.958 18.327 1.00 0.00 N ATOM 116 CA ARG A 16 -11.413 3.533 19.115 1.00 0.00 C ATOM 117 C ARG A 16 -11.296 3.953 20.580 1.00 0.00 C ATOM 118 O ARG A 16 -12.234 4.529 21.129 1.00 0.00 O ATOM 119 CB ARG A 16 -11.592 2.008 19.006 1.00 0.00 C ATOM 120 CG ARG A 16 -11.977 1.553 17.591 1.00 0.00 C ATOM 121 CD ARG A 16 -11.876 0.027 17.464 1.00 0.00 C ATOM 122 NE ARG A 16 -11.517 -0.349 16.092 1.00 0.00 N ATOM 123 CZ ARG A 16 -11.272 -1.554 15.618 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.461 -2.646 16.299 1.00 0.00 N ATOM 125 NH2 ARG A 16 -10.805 -1.696 14.419 1.00 0.00 N ATOM 0 H ARG A 16 -9.747 3.170 17.903 1.00 0.00 H new ATOM 0 HA ARG A 16 -12.291 4.031 18.703 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.665 1.516 19.301 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -12.361 1.686 19.708 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.993 1.875 17.364 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.322 2.028 16.860 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.128 -0.354 18.160 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.827 -0.431 17.736 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.449 0.417 15.422 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.817 -2.597 17.254 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.253 -3.552 15.878 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.626 -0.875 13.841 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.616 -2.629 14.053 1.00 0.00 H new ATOM 139 N TYR A 17 -10.138 3.717 21.198 1.00 0.00 N ATOM 140 CA TYR A 17 -9.817 4.199 22.543 1.00 0.00 C ATOM 141 C TYR A 17 -9.911 5.731 22.650 1.00 0.00 C ATOM 142 O TYR A 17 -10.587 6.234 23.545 1.00 0.00 O ATOM 143 CB TYR A 17 -8.435 3.688 22.956 1.00 0.00 C ATOM 144 CG TYR A 17 -7.921 4.308 24.240 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.284 3.765 25.488 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.089 5.443 24.177 1.00 0.00 C ATOM 147 CE1 TYR A 17 -7.795 4.343 26.675 1.00 0.00 C ATOM 148 CE2 TYR A 17 -6.591 6.013 25.360 1.00 0.00 C ATOM 149 CZ TYR A 17 -6.927 5.457 26.609 1.00 0.00 C ATOM 150 OH TYR A 17 -6.408 6.009 27.734 1.00 0.00 O ATOM 0 H TYR A 17 -9.385 3.177 20.772 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.560 3.802 23.234 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.477 2.605 23.076 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.726 3.892 22.154 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.937 2.906 25.534 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.834 5.874 23.220 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.082 3.936 27.633 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.949 6.880 25.311 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.833 6.765 27.492 1.00 0.00 H new ATOM 160 N LYS A 18 -9.284 6.489 21.739 1.00 0.00 N ATOM 161 CA LYS A 18 -9.330 7.965 21.733 1.00 0.00 C ATOM 162 C LYS A 18 -10.761 8.509 21.598 1.00 0.00 C ATOM 163 O LYS A 18 -11.139 9.435 22.315 1.00 0.00 O ATOM 164 CB LYS A 18 -8.383 8.495 20.643 1.00 0.00 C ATOM 165 CG LYS A 18 -8.149 10.009 20.764 1.00 0.00 C ATOM 166 CD LYS A 18 -7.109 10.482 19.740 1.00 0.00 C ATOM 167 CE LYS A 18 -6.886 11.994 19.862 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.913 12.477 18.849 1.00 0.00 N ATOM 0 H LYS A 18 -8.727 6.097 20.980 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.983 8.332 22.699 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.427 7.975 20.710 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.800 8.271 19.661 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.088 10.540 20.608 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.810 10.250 21.772 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.168 9.955 19.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.445 10.238 18.732 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.835 12.515 19.736 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.522 12.231 20.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.782 13.503 18.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.001 11.995 18.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.274 12.271 17.895 1.00 0.00 H new ATOM 182 N ALA A 19 -11.590 7.896 20.750 1.00 0.00 N ATOM 183 CA ALA A 19 -13.024 8.184 20.660 1.00 0.00 C ATOM 184 C ALA A 19 -13.763 7.896 21.985 1.00 0.00 C ATOM 185 O ALA A 19 -14.520 8.737 22.470 1.00 0.00 O ATOM 186 CB ALA A 19 -13.617 7.396 19.485 1.00 0.00 C ATOM 0 H ALA A 19 -11.280 7.176 20.098 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.159 9.250 20.478 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.684 7.604 19.409 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.123 7.695 18.560 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.466 6.329 19.649 1.00 0.00 H new ATOM 192 N ARG A 20 -13.520 6.736 22.609 1.00 0.00 N ATOM 193 CA ARG A 20 -14.064 6.346 23.925 1.00 0.00 C ATOM 194 C ARG A 20 -13.634 7.285 25.066 1.00 0.00 C ATOM 195 O ARG A 20 -14.464 7.614 25.914 1.00 0.00 O ATOM 196 CB ARG A 20 -13.708 4.869 24.164 1.00 0.00 C ATOM 197 CG ARG A 20 -14.081 4.325 25.552 1.00 0.00 C ATOM 198 CD ARG A 20 -14.199 2.791 25.564 1.00 0.00 C ATOM 199 NE ARG A 20 -13.086 2.113 24.867 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.962 1.646 25.377 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.630 1.776 26.625 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.108 1.011 24.633 1.00 0.00 N ATOM 0 H ARG A 20 -12.921 6.017 22.203 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.149 6.452 23.918 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -14.208 4.264 23.407 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.636 4.741 24.017 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.328 4.635 26.276 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.027 4.763 25.869 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.236 2.445 26.597 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.141 2.502 25.097 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.202 1.990 23.861 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.253 2.261 27.271 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.746 1.393 26.960 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.302 0.868 23.642 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.243 0.655 25.040 1.00 0.00 H new ATOM 216 N ARG A 21 -12.392 7.785 25.062 1.00 0.00 N ATOM 217 CA ARG A 21 -11.917 8.870 25.947 1.00 0.00 C ATOM 218 C ARG A 21 -12.740 10.145 25.749 1.00 0.00 C ATOM 219 O ARG A 21 -13.271 10.663 26.726 1.00 0.00 O ATOM 220 CB ARG A 21 -10.412 9.148 25.751 1.00 0.00 C ATOM 221 CG ARG A 21 -9.476 8.043 26.273 1.00 0.00 C ATOM 222 CD ARG A 21 -9.405 7.928 27.804 1.00 0.00 C ATOM 223 NE ARG A 21 -8.776 9.109 28.435 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.945 9.115 29.464 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.546 8.041 30.076 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.464 10.222 29.940 1.00 0.00 N ATOM 0 H ARG A 21 -11.668 7.442 24.431 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.057 8.534 26.974 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.220 9.295 24.688 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.162 10.083 26.252 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.804 7.087 25.866 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.472 8.226 25.890 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.412 7.801 28.202 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.841 7.034 28.072 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.008 10.017 28.033 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.876 7.126 29.768 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.903 8.112 30.865 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.725 11.114 29.520 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.825 10.200 30.735 1.00 0.00 H new ATOM 240 N ALA A 22 -12.895 10.623 24.511 1.00 0.00 N ATOM 241 CA ALA A 22 -13.721 11.791 24.173 1.00 0.00 C ATOM 242 C ALA A 22 -15.195 11.643 24.614 1.00 0.00 C ATOM 243 O ALA A 22 -15.769 12.579 25.172 1.00 0.00 O ATOM 244 CB ALA A 22 -13.596 12.073 22.670 1.00 0.00 C ATOM 0 H ALA A 22 -12.443 10.203 23.699 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.346 12.646 24.735 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.206 12.938 22.410 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.554 12.276 22.423 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.939 11.205 22.107 1.00 0.00 H new