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= 0.304 USER MOD Set 1.2: A 15 SER OG : rot 119:sc= 0.488 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+ 173:sc= 0 (180deg=-0.0253) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -5.139 4.778 13.710 1.00 0.00 N ATOM 59 CA THR A 12 -4.688 3.522 14.342 1.00 0.00 C ATOM 60 C THR A 12 -5.608 3.060 15.481 1.00 0.00 C ATOM 61 O THR A 12 -6.533 3.768 15.885 1.00 0.00 O ATOM 62 CB THR A 12 -3.258 3.683 14.899 1.00 0.00 C ATOM 63 OG1 THR A 12 -3.246 4.583 15.986 1.00 0.00 O ATOM 64 CG2 THR A 12 -2.245 4.177 13.865 1.00 0.00 C ATOM 0 HA THR A 12 -4.714 2.764 13.559 1.00 0.00 H new ATOM 0 HB THR A 12 -2.959 2.682 15.211 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.332 4.672 16.327 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.263 4.265 14.331 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.192 3.467 13.039 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.556 5.151 13.487 1.00 0.00 H new ATOM 72 N ALA A 13 -5.316 1.895 16.072 1.00 0.00 N ATOM 73 CA ALA A 13 -5.903 1.452 17.340 1.00 0.00 C ATOM 74 C ALA A 13 -5.697 2.472 18.482 1.00 0.00 C ATOM 75 O ALA A 13 -6.593 2.660 19.308 1.00 0.00 O ATOM 76 CB ALA A 13 -5.300 0.091 17.696 1.00 0.00 C ATOM 0 H ALA A 13 -4.656 1.225 15.676 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.983 1.367 17.216 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.723 -0.259 18.638 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.528 -0.626 16.907 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.219 0.187 17.797 1.00 0.00 H new ATOM 82 N LYS A 14 -4.549 3.165 18.508 1.00 0.00 N ATOM 83 CA LYS A 14 -4.239 4.219 19.489 1.00 0.00 C ATOM 84 C LYS A 14 -5.046 5.494 19.233 1.00 0.00 C ATOM 85 O LYS A 14 -5.592 6.074 20.172 1.00 0.00 O ATOM 86 CB LYS A 14 -2.723 4.491 19.543 1.00 0.00 C ATOM 87 CG LYS A 14 -1.914 3.203 19.785 1.00 0.00 C ATOM 88 CD LYS A 14 -0.457 3.472 20.183 1.00 0.00 C ATOM 89 CE LYS A 14 0.287 2.134 20.277 1.00 0.00 C ATOM 90 NZ LYS A 14 1.594 2.265 20.970 1.00 0.00 N ATOM 0 H LYS A 14 -3.797 3.007 17.838 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.542 3.857 20.472 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.403 4.949 18.607 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.511 5.207 20.337 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.397 2.620 20.569 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.931 2.595 18.880 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.022 4.119 19.447 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.418 3.993 21.139 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.333 1.412 20.809 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.448 1.739 19.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.060 1.336 21.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.197 2.933 20.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.441 2.617 21.937 1.00 0.00 H new ATOM 104 N SER A 15 -5.212 5.884 17.966 1.00 0.00 N ATOM 105 CA SER A 15 -6.105 6.978 17.542 1.00 0.00 C ATOM 106 C SER A 15 -7.571 6.695 17.902 1.00 0.00 C ATOM 107 O SER A 15 -8.270 7.559 18.430 1.00 0.00 O ATOM 108 CB SER A 15 -6.016 7.206 16.029 1.00 0.00 C ATOM 109 OG SER A 15 -4.674 7.218 15.560 1.00 0.00 O ATOM 0 H SER A 15 -4.722 5.443 17.188 1.00 0.00 H new ATOM 0 HA SER A 15 -5.772 7.869 18.075 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.571 6.423 15.513 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.494 8.153 15.778 1.00 0.00 H new ATOM 0 HG SER A 15 -4.546 6.491 14.916 1.00 0.00 H new ATOM 115 N ARG A 16 -8.033 5.462 17.657 1.00 0.00 N ATOM 116 CA ARG A 16 -9.359 4.949 18.034 1.00 0.00 C ATOM 117 C ARG A 16 -9.573 4.961 19.551 1.00 0.00 C ATOM 118 O ARG A 16 -10.638 5.372 20.003 1.00 0.00 O ATOM 119 CB ARG A 16 -9.525 3.553 17.411 1.00 0.00 C ATOM 120 CG ARG A 16 -10.862 2.871 17.741 1.00 0.00 C ATOM 121 CD ARG A 16 -11.103 1.621 16.880 1.00 0.00 C ATOM 122 NE ARG A 16 -10.012 0.631 16.999 1.00 0.00 N ATOM 123 CZ ARG A 16 -10.049 -0.644 16.655 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.103 -1.220 16.160 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.007 -1.406 16.791 1.00 0.00 N ATOM 0 H ARG A 16 -7.470 4.764 17.170 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.137 5.605 17.643 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.430 3.637 16.328 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.710 2.915 17.754 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.876 2.593 18.795 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.677 3.579 17.588 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.044 1.157 17.175 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.208 1.918 15.836 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.133 0.970 17.390 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.959 -0.683 16.019 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.075 -2.209 15.912 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.141 -1.023 17.169 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.055 -2.388 16.520 1.00 0.00 H new ATOM 139 N TYR A 17 -8.572 4.580 20.346 1.00 0.00 N ATOM 140 CA TYR A 17 -8.639 4.685 21.808 1.00 0.00 C ATOM 141 C TYR A 17 -8.669 6.141 22.312 1.00 0.00 C ATOM 142 O TYR A 17 -9.457 6.473 23.200 1.00 0.00 O ATOM 143 CB TYR A 17 -7.489 3.910 22.456 1.00 0.00 C ATOM 144 CG TYR A 17 -7.658 3.849 23.960 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.711 3.086 24.500 1.00 0.00 C ATOM 146 CD2 TYR A 17 -6.826 4.604 24.809 1.00 0.00 C ATOM 147 CE1 TYR A 17 -8.967 3.114 25.881 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.059 4.607 26.197 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.156 3.892 26.731 1.00 0.00 C ATOM 150 OH TYR A 17 -8.452 3.953 28.055 1.00 0.00 O ATOM 0 H TYR A 17 -7.695 4.191 19.999 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.587 4.238 22.108 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.451 2.900 22.049 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.540 4.388 22.212 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.323 2.478 23.851 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.011 5.180 24.396 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.785 2.540 26.291 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.400 5.155 26.854 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.801 4.528 28.510 1.00 0.00 H new ATOM 160 N LYS A 18 -7.879 7.042 21.710 1.00 0.00 N ATOM 161 CA LYS A 18 -7.967 8.494 21.947 1.00 0.00 C ATOM 162 C LYS A 18 -9.379 9.016 21.666 1.00 0.00 C ATOM 163 O LYS A 18 -9.930 9.737 22.494 1.00 0.00 O ATOM 164 CB LYS A 18 -6.866 9.214 21.147 1.00 0.00 C ATOM 165 CG LYS A 18 -6.800 10.739 21.350 1.00 0.00 C ATOM 166 CD LYS A 18 -7.702 11.540 20.391 1.00 0.00 C ATOM 167 CE LYS A 18 -7.446 13.051 20.474 1.00 0.00 C ATOM 168 NZ LYS A 18 -6.147 13.435 19.862 1.00 0.00 N ATOM 0 H LYS A 18 -7.155 6.784 21.040 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.787 8.709 23.000 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.902 8.785 21.419 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.017 9.011 20.087 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.083 10.971 22.377 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.769 11.068 21.222 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.533 11.201 19.369 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.747 11.338 20.625 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.254 13.583 19.971 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.460 13.363 21.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.069 14.472 19.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.367 13.045 20.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.094 13.058 18.894 1.00 0.00 H new ATOM 182 N ALA A 19 -9.998 8.622 20.550 1.00 0.00 N ATOM 183 CA ALA A 19 -11.398 8.935 20.248 1.00 0.00 C ATOM 184 C ALA A 19 -12.376 8.363 21.300 1.00 0.00 C ATOM 185 O ALA A 19 -13.249 9.088 21.778 1.00 0.00 O ATOM 186 CB ALA A 19 -11.727 8.458 18.828 1.00 0.00 C ATOM 0 H ALA A 19 -9.538 8.072 19.824 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.528 10.016 20.296 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.767 8.689 18.599 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.077 8.965 18.114 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.571 7.381 18.760 1.00 0.00 H new ATOM 192 N ARG A 20 -12.208 7.097 21.713 1.00 0.00 N ATOM 193 CA ARG A 20 -12.988 6.422 22.773 1.00 0.00 C ATOM 194 C ARG A 20 -12.993 7.223 24.085 1.00 0.00 C ATOM 195 O ARG A 20 -14.060 7.467 24.652 1.00 0.00 O ATOM 196 CB ARG A 20 -12.450 4.987 22.957 1.00 0.00 C ATOM 197 CG ARG A 20 -13.357 4.076 23.798 1.00 0.00 C ATOM 198 CD ARG A 20 -12.707 2.704 24.055 1.00 0.00 C ATOM 199 NE ARG A 20 -12.473 1.944 22.809 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.697 0.883 22.647 1.00 0.00 C ATOM 201 NH1 ARG A 20 -11.019 0.336 23.611 1.00 0.00 N ATOM 202 NH2 ARG A 20 -11.567 0.318 21.486 1.00 0.00 N ATOM 0 H ARG A 20 -11.499 6.488 21.305 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.032 6.365 22.467 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.310 4.535 21.975 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.468 5.037 23.427 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.575 4.559 24.750 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.309 3.937 23.285 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.759 2.847 24.573 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.347 2.121 24.717 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.965 2.274 21.979 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.068 0.724 24.553 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.437 -0.481 23.426 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.067 0.690 20.679 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.965 -0.498 21.381 1.00 0.00 H new ATOM 216 N ARG A 21 -11.816 7.680 24.536 1.00 0.00 N ATOM 217 CA ARG A 21 -11.637 8.616 25.665 1.00 0.00 C ATOM 218 C ARG A 21 -12.302 9.975 25.406 1.00 0.00 C ATOM 219 O ARG A 21 -13.116 10.416 26.216 1.00 0.00 O ATOM 220 CB ARG A 21 -10.142 8.808 25.970 1.00 0.00 C ATOM 221 CG ARG A 21 -9.498 7.610 26.685 1.00 0.00 C ATOM 222 CD ARG A 21 -7.977 7.758 26.855 1.00 0.00 C ATOM 223 NE ARG A 21 -7.576 9.039 27.471 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.091 9.234 28.686 1.00 0.00 C ATOM 225 NH1 ARG A 21 -6.912 8.274 29.543 1.00 0.00 N ATOM 226 NH2 ARG A 21 -6.741 10.420 29.080 1.00 0.00 N ATOM 0 H ARG A 21 -10.930 7.401 24.114 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.129 8.172 26.530 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.610 8.991 25.036 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.018 9.698 26.587 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.958 7.490 27.666 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.708 6.701 26.121 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.606 6.937 27.468 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.500 7.668 25.879 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.686 9.871 26.891 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.149 7.315 29.291 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.534 8.480 30.468 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.839 11.216 28.450 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.368 10.556 30.020 1.00 0.00 H new ATOM 240 N ALA A 22 -11.975 10.632 24.294 1.00 0.00 N ATOM 241 CA ALA A 22 -12.458 11.970 23.942 1.00 0.00 C ATOM 242 C ALA A 22 -13.996 12.077 23.877 1.00 0.00 C ATOM 243 O ALA A 22 -14.557 13.077 24.323 1.00 0.00 O ATOM 244 CB ALA A 22 -11.813 12.399 22.619 1.00 0.00 C ATOM 0 H ALA A 22 -11.349 10.238 23.592 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.162 12.648 24.742 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.166 13.394 22.348 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.729 12.417 22.732 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.085 11.692 21.835 1.00 0.00 H new