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= 0.714 USER MOD Set 1.2: A 15 SER OG : rot -86:sc= 0.431 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 -5.161 3.343 12.916 1.00 0.00 N ATOM 59 CA THR A 12 -4.524 2.911 14.177 1.00 0.00 C ATOM 60 C THR A 12 -5.597 2.569 15.224 1.00 0.00 C ATOM 61 O THR A 12 -6.795 2.731 14.970 1.00 0.00 O ATOM 62 CB THR A 12 -3.557 3.976 14.743 1.00 0.00 C ATOM 63 OG1 THR A 12 -4.255 5.096 15.240 1.00 0.00 O ATOM 64 CG2 THR A 12 -2.519 4.484 13.744 1.00 0.00 C ATOM 0 HA THR A 12 -3.935 2.022 13.951 1.00 0.00 H new ATOM 0 HB THR A 12 -3.030 3.453 15.541 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.616 5.750 15.592 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.884 5.227 14.226 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.906 3.651 13.401 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.025 4.937 12.892 1.00 0.00 H new ATOM 72 N ALA A 13 -5.204 2.114 16.420 1.00 0.00 N ATOM 73 CA ALA A 13 -6.091 2.183 17.588 1.00 0.00 C ATOM 74 C ALA A 13 -6.196 3.608 18.152 1.00 0.00 C ATOM 75 O ALA A 13 -7.307 4.059 18.400 1.00 0.00 O ATOM 76 CB ALA A 13 -5.638 1.202 18.669 1.00 0.00 C ATOM 0 H ALA A 13 -4.290 1.699 16.604 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.088 1.897 17.254 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.309 1.269 19.526 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.658 0.187 18.271 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.624 1.449 18.982 1.00 0.00 H new ATOM 82 N LYS A 14 -5.075 4.320 18.347 1.00 0.00 N ATOM 83 CA LYS A 14 -4.996 5.660 18.973 1.00 0.00 C ATOM 84 C LYS A 14 -6.022 6.657 18.421 1.00 0.00 C ATOM 85 O LYS A 14 -6.783 7.255 19.184 1.00 0.00 O ATOM 86 CB LYS A 14 -3.568 6.216 18.821 1.00 0.00 C ATOM 87 CG LYS A 14 -2.650 5.746 19.957 1.00 0.00 C ATOM 88 CD LYS A 14 -1.216 6.251 19.757 1.00 0.00 C ATOM 89 CE LYS A 14 -0.383 5.977 21.012 1.00 0.00 C ATOM 90 NZ LYS A 14 1.032 6.361 20.811 1.00 0.00 N ATOM 0 H LYS A 14 -4.160 3.969 18.064 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.241 5.533 20.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.154 5.898 17.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.602 7.305 18.808 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.035 6.105 20.911 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.652 4.657 20.002 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.765 5.757 18.896 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.225 7.320 19.543 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.797 6.532 21.854 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.442 4.919 21.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.572 6.164 21.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.432 5.813 20.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.088 7.376 20.591 1.00 0.00 H new ATOM 104 N SER A 15 -6.079 6.781 17.097 1.00 0.00 N ATOM 105 CA SER A 15 -7.021 7.624 16.345 1.00 0.00 C ATOM 106 C SER A 15 -8.489 7.387 16.746 1.00 0.00 C ATOM 107 O SER A 15 -9.219 8.340 17.028 1.00 0.00 O ATOM 108 CB SER A 15 -6.798 7.368 14.845 1.00 0.00 C ATOM 109 OG SER A 15 -7.017 5.997 14.567 1.00 0.00 O ATOM 0 H SER A 15 -5.440 6.274 16.484 1.00 0.00 H new ATOM 0 HA SER A 15 -6.825 8.669 16.583 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.476 7.984 14.254 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.784 7.651 14.563 1.00 0.00 H new ATOM 0 HG SER A 15 -6.192 5.494 14.730 1.00 0.00 H new ATOM 115 N ARG A 16 -8.920 6.121 16.808 1.00 0.00 N ATOM 116 CA ARG A 16 -10.241 5.669 17.291 1.00 0.00 C ATOM 117 C ARG A 16 -10.409 5.773 18.814 1.00 0.00 C ATOM 118 O ARG A 16 -11.474 6.160 19.292 1.00 0.00 O ATOM 119 CB ARG A 16 -10.489 4.230 16.807 1.00 0.00 C ATOM 120 CG ARG A 16 -10.632 4.164 15.274 1.00 0.00 C ATOM 121 CD ARG A 16 -10.813 2.727 14.777 1.00 0.00 C ATOM 122 NE ARG A 16 -9.568 1.949 14.909 1.00 0.00 N ATOM 123 CZ ARG A 16 -9.436 0.661 15.156 1.00 0.00 C ATOM 124 NH1 ARG A 16 -10.437 -0.144 15.349 1.00 0.00 N ATOM 125 NH2 ARG A 16 -8.260 0.123 15.224 1.00 0.00 N ATOM 0 H ARG A 16 -8.332 5.343 16.509 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.988 6.342 16.871 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.664 3.592 17.124 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.393 3.839 17.275 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.486 4.766 14.963 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.748 4.600 14.808 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.608 2.242 15.344 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.127 2.739 13.733 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.700 2.473 14.795 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.392 0.212 15.313 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.268 -1.132 15.536 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.428 0.697 15.086 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.166 -0.874 15.416 1.00 0.00 H new ATOM 139 N TYR A 17 -9.371 5.463 19.590 1.00 0.00 N ATOM 140 CA TYR A 17 -9.364 5.496 21.057 1.00 0.00 C ATOM 141 C TYR A 17 -9.575 6.917 21.613 1.00 0.00 C ATOM 142 O TYR A 17 -10.168 7.083 22.678 1.00 0.00 O ATOM 143 CB TYR A 17 -8.067 4.863 21.591 1.00 0.00 C ATOM 144 CG TYR A 17 -8.180 4.324 23.007 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.023 5.183 24.112 1.00 0.00 C ATOM 146 CD2 TYR A 17 -8.448 2.955 23.216 1.00 0.00 C ATOM 147 CE1 TYR A 17 -8.168 4.683 25.420 1.00 0.00 C ATOM 148 CE2 TYR A 17 -8.574 2.448 24.526 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.458 3.318 25.631 1.00 0.00 C ATOM 150 OH TYR A 17 -8.629 2.855 26.897 1.00 0.00 O ATOM 0 H TYR A 17 -8.475 5.170 19.201 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.210 4.906 21.409 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.771 4.051 20.927 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.271 5.607 21.559 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.791 6.226 23.956 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.557 2.293 22.370 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.057 5.346 26.265 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.759 1.396 24.683 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.824 1.895 26.871 1.00 0.00 H new ATOM 160 N LYS A 18 -9.192 7.956 20.860 1.00 0.00 N ATOM 161 CA LYS A 18 -9.533 9.363 21.130 1.00 0.00 C ATOM 162 C LYS A 18 -11.052 9.597 21.229 1.00 0.00 C ATOM 163 O LYS A 18 -11.512 10.311 22.118 1.00 0.00 O ATOM 164 CB LYS A 18 -8.856 10.240 20.060 1.00 0.00 C ATOM 165 CG LYS A 18 -8.890 11.734 20.412 1.00 0.00 C ATOM 166 CD LYS A 18 -8.021 12.558 19.452 1.00 0.00 C ATOM 167 CE LYS A 18 -8.162 14.055 19.760 1.00 0.00 C ATOM 168 NZ LYS A 18 -7.125 14.861 19.061 1.00 0.00 N ATOM 0 H LYS A 18 -8.621 7.840 20.023 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.153 9.645 22.112 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.820 9.923 19.938 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.352 10.085 19.102 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.918 12.094 20.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.540 11.876 21.434 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.978 12.257 19.545 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.318 12.362 18.422 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.152 14.397 19.459 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.083 14.214 20.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.252 15.867 19.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.180 14.552 19.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.217 14.729 18.034 1.00 0.00 H new ATOM 182 N ALA A 19 -11.855 8.948 20.379 1.00 0.00 N ATOM 183 CA ALA A 19 -13.318 8.951 20.498 1.00 0.00 C ATOM 184 C ALA A 19 -13.815 8.129 21.709 1.00 0.00 C ATOM 185 O ALA A 19 -14.718 8.571 22.423 1.00 0.00 O ATOM 186 CB ALA A 19 -13.937 8.455 19.184 1.00 0.00 C ATOM 0 H ALA A 19 -11.509 8.405 19.588 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.643 9.975 20.682 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.024 8.456 19.270 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.637 9.114 18.369 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.591 7.442 18.978 1.00 0.00 H new ATOM 192 N ARG A 20 -13.205 6.964 21.986 1.00 0.00 N ATOM 193 CA ARG A 20 -13.496 6.115 23.163 1.00 0.00 C ATOM 194 C ARG A 20 -13.305 6.875 24.488 1.00 0.00 C ATOM 195 O ARG A 20 -14.168 6.817 25.364 1.00 0.00 O ATOM 196 CB ARG A 20 -12.641 4.830 23.098 1.00 0.00 C ATOM 197 CG ARG A 20 -13.167 3.720 24.024 1.00 0.00 C ATOM 198 CD ARG A 20 -12.240 2.493 24.075 1.00 0.00 C ATOM 199 NE ARG A 20 -12.141 1.787 22.779 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.568 0.614 22.557 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.010 -0.100 23.490 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.530 0.089 21.370 1.00 0.00 N ATOM 0 H ARG A 20 -12.478 6.574 21.386 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.548 5.832 23.135 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.622 4.463 22.072 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.613 5.068 23.371 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.287 4.120 25.031 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.155 3.409 23.685 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.245 2.810 24.387 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.606 1.800 24.833 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.557 2.252 21.972 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.999 0.237 24.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.584 -0.997 23.259 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.948 0.582 20.581 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.082 -0.816 21.227 1.00 0.00 H new ATOM 216 N ARG A 21 -12.209 7.632 24.606 1.00 0.00 N ATOM 217 CA ARG A 21 -11.893 8.583 25.691 1.00 0.00 C ATOM 218 C ARG A 21 -12.931 9.704 25.818 1.00 0.00 C ATOM 219 O ARG A 21 -13.404 9.973 26.924 1.00 0.00 O ATOM 220 CB ARG A 21 -10.505 9.193 25.431 1.00 0.00 C ATOM 221 CG ARG A 21 -9.323 8.267 25.767 1.00 0.00 C ATOM 222 CD ARG A 21 -8.870 8.378 27.231 1.00 0.00 C ATOM 223 NE ARG A 21 -8.370 9.733 27.529 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.955 10.223 28.678 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.875 9.504 29.760 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.604 11.468 28.708 1.00 0.00 N ATOM 0 H ARG A 21 -11.469 7.599 23.905 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.906 8.029 26.630 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.439 9.477 24.381 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.410 10.108 26.016 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.606 7.235 25.557 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.484 8.507 25.114 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.703 8.141 27.892 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.087 7.646 27.430 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.342 10.377 26.739 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.140 8.519 29.739 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.548 9.925 30.629 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.655 12.033 27.860 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.277 11.885 29.580 1.00 0.00 H new ATOM 240 N ALA A 22 -13.299 10.347 24.709 1.00 0.00 N ATOM 241 CA ALA A 22 -14.228 11.481 24.685 1.00 0.00 C ATOM 242 C ALA A 22 -15.607 11.177 25.312 1.00 0.00 C ATOM 243 O ALA A 22 -16.196 12.056 25.943 1.00 0.00 O ATOM 244 CB ALA A 22 -14.368 11.984 23.244 1.00 0.00 C ATOM 0 H ALA A 22 -12.954 10.090 23.784 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.802 12.262 25.315 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.058 12.828 23.219 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.393 12.301 22.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.753 11.182 22.614 1.00 0.00 H new