USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 192 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 LYS NZ :NH3+ -177:sc= -0.895! (180deg=-1.75!) USER MOD Set 1.2: A 13 SER OG : rot 169:sc= -0.718 USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0458 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 142:sc= -1.05 (180deg=-3.56!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= -1.66! (180deg=-3.32!) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0466) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.601 15.816 2.181 1.00 0.00 N ATOM 2 CA ALA A 1 -4.710 14.694 1.783 1.00 0.00 C ATOM 3 C ALA A 1 -5.039 13.427 2.566 1.00 0.00 C ATOM 4 O ALA A 1 -5.567 13.489 3.676 1.00 0.00 O ATOM 5 CB ALA A 1 -3.254 15.079 1.987 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.233 16.054 1.390 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.169 15.533 3.005 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.025 16.646 2.426 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.875 14.489 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.613 14.248 1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.020 15.952 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.083 15.313 3.038 1.00 0.00 H new ATOM 13 N LEU A 2 -4.720 12.274 1.978 1.00 0.00 N ATOM 14 CA LEU A 2 -4.981 10.986 2.617 1.00 0.00 C ATOM 15 C LEU A 2 -4.627 9.832 1.684 1.00 0.00 C ATOM 16 O LEU A 2 -4.220 8.756 2.123 1.00 0.00 O ATOM 17 CB LEU A 2 -6.448 10.880 3.048 1.00 0.00 C ATOM 18 CG LEU A 2 -7.444 11.668 2.184 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.502 10.742 1.603 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.095 12.790 2.988 1.00 0.00 C ATOM 0 H LEU A 2 -4.280 12.206 1.060 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.350 10.922 3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.737 9.829 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.533 11.226 4.078 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.892 12.119 1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.197 11.320 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.022 9.984 0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.046 10.257 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.796 13.333 2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.629 12.366 3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.326 13.474 3.347 1.00 0.00 H new ATOM 32 N TYR A 3 -4.784 10.056 0.392 1.00 0.00 N ATOM 33 CA TYR A 3 -4.476 9.025 -0.591 1.00 0.00 C ATOM 34 C TYR A 3 -3.073 8.488 -0.387 1.00 0.00 C ATOM 35 O TYR A 3 -2.794 7.325 -0.677 1.00 0.00 O ATOM 36 CB TYR A 3 -4.647 9.565 -2.011 1.00 0.00 C ATOM 37 CG TYR A 3 -5.925 10.344 -2.197 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.010 10.129 -1.362 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.046 11.291 -3.202 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.179 10.834 -1.516 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.217 12.005 -3.367 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.282 11.772 -2.521 1.00 0.00 C ATOM 43 OH TYR A 3 -9.449 12.483 -2.678 1.00 0.00 O ATOM 0 H TYR A 3 -5.120 10.935 -0.002 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.177 8.202 -0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.799 10.205 -2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.630 8.733 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.935 9.393 -0.575 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.213 11.473 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.013 10.654 -0.853 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.298 12.741 -4.153 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.355 13.103 -3.431 1.00 0.00 H new ATOM 53 N LYS A 4 -2.200 9.324 0.153 1.00 0.00 N ATOM 54 CA LYS A 4 -0.841 8.898 0.436 1.00 0.00 C ATOM 55 C LYS A 4 -0.899 7.676 1.333 1.00 0.00 C ATOM 56 O LYS A 4 -0.087 6.753 1.236 1.00 0.00 O ATOM 57 CB LYS A 4 -0.046 10.035 1.078 1.00 0.00 C ATOM 58 CG LYS A 4 -0.625 10.522 2.398 1.00 0.00 C ATOM 59 CD LYS A 4 -1.296 11.880 2.245 1.00 0.00 C ATOM 60 CE LYS A 4 -1.854 12.386 3.567 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.323 13.735 3.913 1.00 0.00 N ATOM 0 H LYS A 4 -2.406 10.292 0.402 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.327 8.636 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.978 9.701 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.000 10.872 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.349 9.797 2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.169 10.589 3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.576 12.599 1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.102 11.807 1.514 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.942 12.427 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.603 11.682 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.076 14.302 4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.531 13.636 4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.991 14.209 3.049 1.00 0.00 H new ATOM 75 N LYS A 5 -1.925 7.645 2.158 1.00 0.00 N ATOM 76 CA LYS A 5 -2.156 6.513 3.016 1.00 0.00 C ATOM 77 C LYS A 5 -2.501 5.329 2.131 1.00 0.00 C ATOM 78 O LYS A 5 -1.984 4.228 2.288 1.00 0.00 O ATOM 79 CB LYS A 5 -3.312 6.817 3.974 1.00 0.00 C ATOM 80 CG LYS A 5 -4.127 5.598 4.364 1.00 0.00 C ATOM 81 CD LYS A 5 -5.507 5.991 4.873 1.00 0.00 C ATOM 82 CE LYS A 5 -5.626 5.812 6.378 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.349 7.080 7.107 1.00 0.00 N ATOM 0 H LYS A 5 -2.611 8.395 2.249 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.271 6.292 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.911 7.277 4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.972 7.549 3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.230 4.937 3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.599 5.037 5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.708 7.031 4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.264 5.386 4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.628 5.462 6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.929 5.042 6.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.440 6.919 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.384 7.401 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.030 7.807 6.809 1.00 0.00 H new ATOM 97 N PHE A 6 -3.395 5.594 1.195 1.00 0.00 N ATOM 98 CA PHE A 6 -3.856 4.582 0.256 1.00 0.00 C ATOM 99 C PHE A 6 -2.689 3.897 -0.425 1.00 0.00 C ATOM 100 O PHE A 6 -2.713 2.688 -0.655 1.00 0.00 O ATOM 101 CB PHE A 6 -4.797 5.185 -0.790 1.00 0.00 C ATOM 102 CG PHE A 6 -5.980 5.919 -0.214 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.186 5.996 1.159 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.886 6.542 -1.055 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.267 6.682 1.673 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.968 7.231 -0.544 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.159 7.300 0.820 1.00 0.00 C ATOM 0 H PHE A 6 -3.821 6.511 1.063 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.409 3.836 0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.230 5.872 -1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.160 4.387 -1.437 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.492 5.513 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.745 6.488 -2.124 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.415 6.735 2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.664 7.716 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.006 7.837 1.221 1.00 0.00 H new ATOM 117 N LYS A 7 -1.659 4.668 -0.731 1.00 0.00 N ATOM 118 CA LYS A 7 -0.481 4.107 -1.368 1.00 0.00 C ATOM 119 C LYS A 7 0.206 3.150 -0.409 1.00 0.00 C ATOM 120 O LYS A 7 0.797 2.168 -0.827 1.00 0.00 O ATOM 121 CB LYS A 7 0.477 5.201 -1.847 1.00 0.00 C ATOM 122 CG LYS A 7 1.411 5.722 -0.770 1.00 0.00 C ATOM 123 CD LYS A 7 2.731 4.971 -0.762 1.00 0.00 C ATOM 124 CE LYS A 7 2.912 4.191 0.529 1.00 0.00 C ATOM 125 NZ LYS A 7 4.223 4.473 1.176 1.00 0.00 N ATOM 0 H LYS A 7 -1.614 5.671 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.793 3.555 -2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.073 4.811 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.107 6.033 -2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.597 6.784 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.932 5.627 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.769 4.288 -1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.554 5.676 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.106 4.442 1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.833 3.124 0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.303 3.920 2.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.993 4.210 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.289 5.487 1.399 1.00 0.00 H new ATOM 139 N LYS A 8 0.100 3.429 0.888 1.00 0.00 N ATOM 140 CA LYS A 8 0.691 2.547 1.893 1.00 0.00 C ATOM 141 C LYS A 8 0.115 1.143 1.729 1.00 0.00 C ATOM 142 O LYS A 8 0.841 0.145 1.661 1.00 0.00 O ATOM 143 CB LYS A 8 0.445 3.109 3.312 1.00 0.00 C ATOM 144 CG LYS A 8 -0.417 2.239 4.230 1.00 0.00 C ATOM 145 CD LYS A 8 -1.769 2.874 4.515 1.00 0.00 C ATOM 146 CE LYS A 8 -2.348 2.383 5.833 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.815 2.138 5.741 1.00 0.00 N ATOM 0 H LYS A 8 -0.382 4.246 1.265 1.00 0.00 H new ATOM 0 HA LYS A 8 1.770 2.493 1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.410 3.267 3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.028 4.086 3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.565 1.262 3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.110 2.071 5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.664 3.959 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.459 2.642 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.845 1.463 6.130 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.152 3.119 6.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.170 1.805 6.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.299 3.022 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.002 1.416 5.016 1.00 0.00 H new ATOM 161 N LYS A 9 -1.200 1.092 1.634 1.00 0.00 N ATOM 162 CA LYS A 9 -1.912 -0.161 1.450 1.00 0.00 C ATOM 163 C LYS A 9 -1.780 -0.618 0.007 1.00 0.00 C ATOM 164 O LYS A 9 -1.820 -1.812 -0.290 1.00 0.00 O ATOM 165 CB LYS A 9 -3.388 0.018 1.860 1.00 0.00 C ATOM 166 CG LYS A 9 -4.402 -0.775 1.038 1.00 0.00 C ATOM 167 CD LYS A 9 -4.774 -2.078 1.722 1.00 0.00 C ATOM 168 CE LYS A 9 -3.601 -3.041 1.758 1.00 0.00 C ATOM 169 NZ LYS A 9 -3.464 -3.700 3.088 1.00 0.00 N ATOM 0 H LYS A 9 -1.804 1.913 1.682 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.479 -0.934 2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.493 -0.267 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.640 1.076 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.298 -0.174 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.988 -0.986 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.110 -1.874 2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.610 -2.540 1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.732 -3.801 0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.682 -2.503 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.474 -3.646 3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.073 -3.217 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.749 -4.697 3.012 1.00 0.00 H new ATOM 183 N LEU A 10 -1.603 0.342 -0.886 1.00 0.00 N ATOM 184 CA LEU A 10 -1.447 0.033 -2.290 1.00 0.00 C ATOM 185 C LEU A 10 -0.034 -0.426 -2.586 1.00 0.00 C ATOM 186 O LEU A 10 0.214 -1.071 -3.597 1.00 0.00 O ATOM 187 CB LEU A 10 -1.798 1.240 -3.148 1.00 0.00 C ATOM 188 CG LEU A 10 -2.188 0.883 -4.572 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.665 1.158 -4.811 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.328 1.642 -5.573 1.00 0.00 C ATOM 0 H LEU A 10 -1.564 1.336 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.132 -0.779 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.621 1.781 -2.680 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.945 1.918 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.014 -0.183 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.923 0.895 -5.837 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.262 0.560 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.870 2.216 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.624 1.371 -6.586 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.463 2.714 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.280 1.385 -5.421 1.00 0.00 H new ATOM 202 N LEU A 11 0.882 -0.101 -1.691 1.00 0.00 N ATOM 203 CA LEU A 11 2.274 -0.498 -1.851 1.00 0.00 C ATOM 204 C LEU A 11 2.410 -1.969 -1.531 1.00 0.00 C ATOM 205 O LEU A 11 3.086 -2.717 -2.237 1.00 0.00 O ATOM 206 CB LEU A 11 3.206 0.349 -0.965 1.00 0.00 C ATOM 207 CG LEU A 11 3.513 -0.223 0.426 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.609 -1.275 0.340 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.912 0.889 1.387 1.00 0.00 C ATOM 0 H LEU A 11 0.690 0.436 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 11 2.574 -0.325 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.148 0.491 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.759 1.335 -0.840 1.00 0.00 H new ATOM 0 HG LEU A 11 2.610 -0.698 0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.814 -1.670 1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.285 -2.086 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.515 -0.824 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.126 0.463 2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.801 1.395 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.096 1.606 1.473 1.00 0.00 H new ATOM 221 N LYS A 12 1.729 -2.382 -0.476 1.00 0.00 N ATOM 222 CA LYS A 12 1.733 -3.778 -0.073 1.00 0.00 C ATOM 223 C LYS A 12 1.236 -4.629 -1.240 1.00 0.00 C ATOM 224 O LYS A 12 1.946 -5.522 -1.744 1.00 0.00 O ATOM 225 CB LYS A 12 0.845 -3.955 1.174 1.00 0.00 C ATOM 226 CG LYS A 12 0.006 -5.230 1.202 1.00 0.00 C ATOM 227 CD LYS A 12 -1.462 -4.941 0.917 1.00 0.00 C ATOM 228 CE LYS A 12 -2.110 -6.033 0.076 1.00 0.00 C ATOM 229 NZ LYS A 12 -3.554 -5.760 -0.172 1.00 0.00 N ATOM 0 H LYS A 12 1.167 -1.771 0.117 1.00 0.00 H new ATOM 0 HA LYS A 12 2.742 -4.100 0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.482 -3.939 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.176 -3.098 1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.389 -5.935 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.101 -5.707 2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.001 -4.842 1.859 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.549 -3.986 0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.587 -6.116 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.004 -6.992 0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.970 -6.551 -0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.049 -5.656 0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.652 -4.883 -0.722 1.00 0.00 H new ATOM 243 N SER A 13 0.018 -4.312 -1.676 1.00 0.00 N ATOM 244 CA SER A 13 -0.613 -4.997 -2.793 1.00 0.00 C ATOM 245 C SER A 13 0.162 -4.749 -4.072 1.00 0.00 C ATOM 246 O SER A 13 0.454 -5.682 -4.818 1.00 0.00 O ATOM 247 CB SER A 13 -2.049 -4.516 -2.968 1.00 0.00 C ATOM 248 OG SER A 13 -2.553 -3.972 -1.760 1.00 0.00 O ATOM 0 H SER A 13 -0.554 -3.575 -1.264 1.00 0.00 H new ATOM 0 HA SER A 13 -0.617 -6.066 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.091 -3.763 -3.755 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.678 -5.347 -3.287 1.00 0.00 H new ATOM 0 HG SER A 13 -3.401 -3.513 -1.937 1.00 0.00 H new ATOM 254 N LEU A 14 0.493 -3.477 -4.315 1.00 0.00 N ATOM 255 CA LEU A 14 1.246 -3.093 -5.506 1.00 0.00 C ATOM 256 C LEU A 14 2.222 -4.190 -5.902 1.00 0.00 C ATOM 257 O LEU A 14 2.187 -4.698 -7.023 1.00 0.00 O ATOM 258 CB LEU A 14 2.016 -1.793 -5.247 1.00 0.00 C ATOM 259 CG LEU A 14 3.292 -1.608 -6.076 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.356 -0.201 -6.651 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.527 -1.903 -5.232 1.00 0.00 C ATOM 0 H LEU A 14 0.250 -2.699 -3.702 1.00 0.00 H new ATOM 0 HA LEU A 14 0.539 -2.940 -6.321 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.351 -0.952 -5.442 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.280 -1.752 -4.190 1.00 0.00 H new ATOM 0 HG LEU A 14 3.269 -2.315 -6.905 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.269 -0.088 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.491 -0.030 -7.291 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.355 0.525 -5.838 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.423 -1.766 -5.838 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.557 -1.223 -4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.485 -2.931 -4.873 1.00 0.00 H new ATOM 273 N LYS A 15 3.100 -4.541 -4.973 1.00 0.00 N ATOM 274 CA LYS A 15 4.087 -5.566 -5.237 1.00 0.00 C ATOM 275 C LYS A 15 3.584 -6.961 -4.853 1.00 0.00 C ATOM 276 O LYS A 15 3.153 -7.726 -5.717 1.00 0.00 O ATOM 277 CB LYS A 15 5.396 -5.244 -4.503 1.00 0.00 C ATOM 278 CG LYS A 15 6.422 -6.371 -4.541 1.00 0.00 C ATOM 279 CD LYS A 15 7.742 -5.913 -5.143 1.00 0.00 C ATOM 280 CE LYS A 15 8.337 -6.973 -6.057 1.00 0.00 C ATOM 281 NZ LYS A 15 8.574 -8.257 -5.339 1.00 0.00 N ATOM 0 H LYS A 15 3.146 -4.133 -4.039 1.00 0.00 H new ATOM 0 HA LYS A 15 4.273 -5.575 -6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.837 -4.350 -4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.169 -5.008 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.593 -6.742 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.026 -7.203 -5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.586 -4.992 -5.705 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.447 -5.683 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.665 -7.146 -6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.278 -6.609 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.117 -8.901 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.109 -8.073 -4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.661 -8.694 -5.099 1.00 0.00 H new ATOM 295 N ARG A 16 3.653 -7.303 -3.564 1.00 0.00 N ATOM 296 CA ARG A 16 3.215 -8.621 -3.115 1.00 0.00 C ATOM 297 C ARG A 16 1.774 -8.636 -2.619 1.00 0.00 C ATOM 298 O ARG A 16 0.858 -9.025 -3.342 1.00 0.00 O ATOM 299 CB ARG A 16 4.171 -9.169 -2.055 1.00 0.00 C ATOM 300 CG ARG A 16 4.623 -10.587 -2.351 1.00 0.00 C ATOM 301 CD ARG A 16 3.458 -11.559 -2.267 1.00 0.00 C ATOM 302 NE ARG A 16 3.197 -11.968 -0.891 1.00 0.00 N ATOM 303 CZ ARG A 16 3.744 -13.038 -0.318 1.00 0.00 C ATOM 304 NH1 ARG A 16 4.554 -13.833 -1.009 1.00 0.00 N ATOM 305 NH2 ARG A 16 3.479 -13.315 0.951 1.00 0.00 N ATOM 0 H ARG A 16 4.003 -6.694 -2.825 1.00 0.00 H new ATOM 0 HA ARG A 16 3.240 -9.276 -3.986 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.044 -8.520 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.681 -9.144 -1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.067 -10.631 -3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.398 -10.881 -1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.565 -11.094 -2.684 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.673 -12.439 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 16 2.557 -11.400 -0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.761 -13.625 -1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.969 -14.651 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.857 -12.709 1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.897 -14.134 1.392 1.00 0.00 H new ATOM 319 N LEU A 17 1.607 -8.205 -1.369 1.00 0.00 N ATOM 320 CA LEU A 17 0.306 -8.141 -0.690 1.00 0.00 C ATOM 321 C LEU A 17 0.480 -8.257 0.826 1.00 0.00 C ATOM 322 O LEU A 17 -0.419 -7.905 1.589 1.00 0.00 O ATOM 323 CB LEU A 17 -0.670 -9.226 -1.172 1.00 0.00 C ATOM 324 CG LEU A 17 -0.310 -10.664 -0.782 1.00 0.00 C ATOM 325 CD1 LEU A 17 -0.793 -10.977 0.626 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.907 -11.648 -1.777 1.00 0.00 C ATOM 0 H LEU A 17 2.382 -7.885 -0.788 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.122 -7.171 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.660 -8.999 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.739 -9.170 -2.258 1.00 0.00 H new ATOM 0 HG LEU A 17 0.775 -10.762 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.527 -12.003 0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.323 -10.293 1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.876 -10.860 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.643 -12.665 -1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.992 -11.544 -1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.515 -11.442 -2.773 1.00 0.00 H new ATOM 338 N GLY A 18 1.639 -8.744 1.261 1.00 0.00 N ATOM 339 CA GLY A 18 1.895 -8.883 2.682 1.00 0.00 C ATOM 340 C GLY A 18 3.374 -8.825 3.012 1.00 0.00 C ATOM 341 O GLY A 18 3.785 -8.077 3.896 1.00 99.99 O ATOM 0 H GLY A 18 2.403 -9.044 0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.374 -8.092 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.485 -9.830 3.031 1.00 0.00 H new TER 345 GLY A 18