USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 9 LYS NZ :NH3+ -109:sc= -0.637 (180deg=-1.71!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 164:sc= -0.0135 (180deg=-0.337) USER MOD Set 1.3: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.282 (180deg=-0.943) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.878 (180deg=-1.59) 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.711 15.101 0.513 1.00 0.00 N ATOM 2 CA ALA A 1 -4.514 14.703 1.298 1.00 0.00 C ATOM 3 C ALA A 1 -4.810 13.488 2.169 1.00 0.00 C ATOM 4 O ALA A 1 -5.151 13.622 3.345 1.00 0.00 O ATOM 5 CB ALA A 1 -4.036 15.865 2.156 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.483 15.930 -0.071 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.001 14.314 -0.101 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.489 15.338 1.162 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.723 14.433 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.158 15.560 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.777 16.708 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.829 16.161 2.842 1.00 0.00 H new ATOM 13 N LEU A 2 -4.672 12.301 1.585 1.00 0.00 N ATOM 14 CA LEU A 2 -4.921 11.059 2.312 1.00 0.00 C ATOM 15 C LEU A 2 -4.599 9.840 1.456 1.00 0.00 C ATOM 16 O LEU A 2 -4.158 8.807 1.957 1.00 0.00 O ATOM 17 CB LEU A 2 -6.370 10.996 2.788 1.00 0.00 C ATOM 18 CG LEU A 2 -6.677 9.846 3.747 1.00 0.00 C ATOM 19 CD1 LEU A 2 -6.462 10.283 5.189 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.098 9.348 3.546 1.00 0.00 C ATOM 0 H LEU A 2 -4.390 12.173 0.613 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.262 11.048 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.618 11.937 3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.021 10.909 1.918 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.993 9.025 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.685 9.452 5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.425 10.590 5.325 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.122 11.120 5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.298 8.529 4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.799 10.161 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.218 8.995 2.522 1.00 0.00 H new ATOM 32 N TYR A 3 -4.820 9.958 0.161 1.00 0.00 N ATOM 33 CA TYR A 3 -4.544 8.855 -0.750 1.00 0.00 C ATOM 34 C TYR A 3 -3.154 8.300 -0.513 1.00 0.00 C ATOM 35 O TYR A 3 -2.908 7.109 -0.703 1.00 0.00 O ATOM 36 CB TYR A 3 -4.699 9.300 -2.204 1.00 0.00 C ATOM 37 CG TYR A 3 -6.044 9.922 -2.497 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.098 9.788 -1.605 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.258 10.641 -3.663 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.327 10.348 -1.864 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.488 11.208 -3.933 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.521 11.060 -3.031 1.00 0.00 C ATOM 43 OH TYR A 3 -9.749 11.621 -3.295 1.00 0.00 O ATOM 0 H TYR A 3 -5.187 10.799 -0.285 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.269 8.065 -0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.914 10.018 -2.443 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.554 8.440 -2.858 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.951 9.233 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.451 10.759 -4.371 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.136 10.231 -1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.640 11.765 -4.846 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.717 12.088 -4.156 1.00 0.00 H new ATOM 53 N LYS A 4 -2.253 9.160 -0.059 1.00 0.00 N ATOM 54 CA LYS A 4 -0.901 8.730 0.245 1.00 0.00 C ATOM 55 C LYS A 4 -0.977 7.549 1.188 1.00 0.00 C ATOM 56 O LYS A 4 -0.257 6.558 1.053 1.00 0.00 O ATOM 57 CB LYS A 4 -0.086 9.890 0.836 1.00 0.00 C ATOM 58 CG LYS A 4 -0.168 10.022 2.355 1.00 0.00 C ATOM 59 CD LYS A 4 -1.563 10.426 2.808 1.00 0.00 C ATOM 60 CE LYS A 4 -1.614 11.869 3.276 1.00 0.00 C ATOM 61 NZ LYS A 4 -0.846 12.778 2.377 1.00 0.00 N ATOM 0 H LYS A 4 -2.434 10.150 0.105 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.387 8.421 -0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.959 9.763 0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.428 10.822 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.105 9.074 2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.555 10.763 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.265 10.286 1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.885 9.771 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.652 12.198 3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.213 11.936 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.157 13.759 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.169 12.700 2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.014 12.510 1.386 1.00 0.00 H new ATOM 75 N LYS A 5 -1.925 7.634 2.096 1.00 0.00 N ATOM 76 CA LYS A 5 -2.175 6.562 3.017 1.00 0.00 C ATOM 77 C LYS A 5 -2.527 5.333 2.207 1.00 0.00 C ATOM 78 O LYS A 5 -1.962 4.257 2.381 1.00 0.00 O ATOM 79 CB LYS A 5 -3.319 6.945 3.955 1.00 0.00 C ATOM 80 CG LYS A 5 -4.117 5.764 4.457 1.00 0.00 C ATOM 81 CD LYS A 5 -5.467 6.209 4.994 1.00 0.00 C ATOM 82 CE LYS A 5 -5.400 6.533 6.477 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.320 7.509 6.785 1.00 0.00 N ATOM 0 H LYS A 5 -2.536 8.443 2.211 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.297 6.360 3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.911 7.485 4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.989 7.630 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.261 5.048 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.560 5.251 5.241 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.806 7.087 4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.203 5.423 4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.358 6.937 6.804 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.232 5.616 7.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.424 7.845 7.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.394 7.049 6.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.386 8.317 6.133 1.00 0.00 H new ATOM 97 N PHE A 6 -3.456 5.518 1.289 1.00 0.00 N ATOM 98 CA PHE A 6 -3.875 4.425 0.423 1.00 0.00 C ATOM 99 C PHE A 6 -2.668 3.787 -0.249 1.00 0.00 C ATOM 100 O PHE A 6 -2.721 2.632 -0.670 1.00 0.00 O ATOM 101 CB PHE A 6 -4.865 4.893 -0.652 1.00 0.00 C ATOM 102 CG PHE A 6 -6.036 5.684 -0.142 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.306 5.786 1.214 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.871 6.331 -1.038 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.388 6.521 1.663 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.950 7.067 -0.594 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.208 7.162 0.754 1.00 0.00 C ATOM 0 H PHE A 6 -3.933 6.404 1.122 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.377 3.692 1.054 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.326 5.500 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.241 4.018 -1.182 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.666 5.287 1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.675 6.258 -2.098 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.592 6.594 2.721 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.591 7.568 -1.304 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.052 7.738 1.102 1.00 0.00 H new ATOM 117 N LYS A 7 -1.573 4.535 -0.334 1.00 0.00 N ATOM 118 CA LYS A 7 -0.361 4.021 -0.934 1.00 0.00 C ATOM 119 C LYS A 7 0.272 3.028 0.014 1.00 0.00 C ATOM 120 O LYS A 7 0.812 2.017 -0.407 1.00 0.00 O ATOM 121 CB LYS A 7 0.597 5.165 -1.291 1.00 0.00 C ATOM 122 CG LYS A 7 1.947 5.136 -0.574 1.00 0.00 C ATOM 123 CD LYS A 7 2.271 6.469 0.084 1.00 0.00 C ATOM 124 CE LYS A 7 2.372 6.333 1.597 1.00 0.00 C ATOM 125 NZ LYS A 7 3.587 7.002 2.138 1.00 0.00 N ATOM 0 H LYS A 7 -1.506 5.495 0.005 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.598 3.509 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.775 5.145 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.105 6.112 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.939 4.351 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.731 4.884 -1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.211 6.852 -0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.499 7.197 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.484 6.764 2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.390 5.277 1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.617 6.885 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.436 6.574 1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.558 8.015 1.905 1.00 0.00 H new ATOM 139 N LYS A 8 0.180 3.310 1.305 1.00 0.00 N ATOM 140 CA LYS A 8 0.729 2.397 2.293 1.00 0.00 C ATOM 141 C LYS A 8 0.150 1.010 2.054 1.00 0.00 C ATOM 142 O LYS A 8 0.846 -0.010 2.104 1.00 0.00 O ATOM 143 CB LYS A 8 0.423 2.881 3.722 1.00 0.00 C ATOM 144 CG LYS A 8 -1.017 2.654 4.183 1.00 0.00 C ATOM 145 CD LYS A 8 -1.292 1.205 4.559 1.00 0.00 C ATOM 146 CE LYS A 8 -1.741 1.074 6.006 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.121 1.595 6.213 1.00 0.00 N ATOM 0 H LYS A 8 -0.261 4.147 1.687 1.00 0.00 H new ATOM 0 HA LYS A 8 1.814 2.361 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.095 2.373 4.414 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.646 3.946 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.224 3.293 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.700 2.955 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.060 0.798 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.391 0.611 4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.701 0.026 6.304 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.049 1.616 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.387 1.486 7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.155 2.601 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.786 1.061 5.618 1.00 0.00 H new ATOM 161 N LYS A 9 -1.142 1.004 1.771 1.00 0.00 N ATOM 162 CA LYS A 9 -1.868 -0.228 1.501 1.00 0.00 C ATOM 163 C LYS A 9 -1.697 -0.654 0.051 1.00 0.00 C ATOM 164 O LYS A 9 -1.571 -1.842 -0.251 1.00 0.00 O ATOM 165 CB LYS A 9 -3.351 -0.041 1.833 1.00 0.00 C ATOM 166 CG LYS A 9 -3.869 -1.000 2.892 1.00 0.00 C ATOM 167 CD LYS A 9 -3.888 -2.428 2.380 1.00 0.00 C ATOM 168 CE LYS A 9 -4.792 -2.573 1.163 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.213 -3.987 0.945 1.00 0.00 N ATOM 0 H LYS A 9 -1.715 1.846 1.722 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.459 -1.017 2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.511 0.982 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.936 -0.169 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.240 -0.938 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.875 -0.705 3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.875 -2.736 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.231 -3.095 3.171 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.675 -1.947 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.270 -2.210 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.735 -4.365 0.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.955 -4.558 1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.243 -4.025 0.805 1.00 0.00 H new ATOM 183 N LEU A 10 -1.669 0.321 -0.839 1.00 0.00 N ATOM 184 CA LEU A 10 -1.493 0.043 -2.256 1.00 0.00 C ATOM 185 C LEU A 10 -0.059 -0.366 -2.536 1.00 0.00 C ATOM 186 O LEU A 10 0.250 -0.891 -3.599 1.00 0.00 O ATOM 187 CB LEU A 10 -1.863 1.268 -3.089 1.00 0.00 C ATOM 188 CG LEU A 10 -2.049 0.998 -4.581 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.521 0.773 -4.904 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.489 2.148 -5.407 1.00 0.00 C ATOM 0 H LEU A 10 -1.765 1.310 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.153 -0.779 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.786 1.693 -2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.086 2.022 -2.965 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.499 0.093 -4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.634 0.582 -5.971 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.890 -0.084 -4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.093 1.660 -4.631 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.631 1.937 -6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.010 3.070 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.425 2.261 -5.199 1.00 0.00 H new ATOM 202 N LEU A 11 0.803 -0.119 -1.559 1.00 0.00 N ATOM 203 CA LEU A 11 2.215 -0.450 -1.654 1.00 0.00 C ATOM 204 C LEU A 11 2.430 -1.918 -1.367 1.00 0.00 C ATOM 205 O LEU A 11 3.018 -2.645 -2.167 1.00 0.00 O ATOM 206 CB LEU A 11 3.024 0.391 -0.658 1.00 0.00 C ATOM 207 CG LEU A 11 3.531 1.744 -1.164 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.601 2.282 -0.229 1.00 0.00 C ATOM 209 CD2 LEU A 11 4.071 1.629 -2.581 1.00 0.00 C ATOM 0 H LEU A 11 0.540 0.318 -0.676 1.00 0.00 H new ATOM 0 HA LEU A 11 2.553 -0.231 -2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.406 0.565 0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.883 -0.196 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 11 2.693 2.441 -1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.955 3.245 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.182 2.407 0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.434 1.580 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.424 2.604 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.897 0.918 -2.599 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.279 1.282 -3.245 1.00 0.00 H new ATOM 221 N LYS A 12 1.941 -2.348 -0.220 1.00 0.00 N ATOM 222 CA LYS A 12 2.070 -3.741 0.177 1.00 0.00 C ATOM 223 C LYS A 12 1.612 -4.655 -0.966 1.00 0.00 C ATOM 224 O LYS A 12 2.333 -5.583 -1.387 1.00 0.00 O ATOM 225 CB LYS A 12 1.260 -3.972 1.470 1.00 0.00 C ATOM 226 CG LYS A 12 0.276 -5.134 1.429 1.00 0.00 C ATOM 227 CD LYS A 12 -1.035 -4.749 0.759 1.00 0.00 C ATOM 228 CE LYS A 12 -2.242 -5.306 1.497 1.00 0.00 C ATOM 229 NZ LYS A 12 -2.952 -6.340 0.693 1.00 0.00 N ATOM 0 H LYS A 12 1.452 -1.757 0.453 1.00 0.00 H new ATOM 0 HA LYS A 12 3.112 -3.983 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.958 -4.139 2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.709 -3.060 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.725 -5.970 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.077 -5.476 2.445 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.111 -3.663 0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.038 -5.116 -0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.921 -5.739 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.930 -4.494 1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.588 -6.884 1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.507 -5.877 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.257 -6.982 0.261 1.00 0.00 H new ATOM 243 N SER A 13 0.416 -4.353 -1.472 1.00 0.00 N ATOM 244 CA SER A 13 -0.187 -5.100 -2.569 1.00 0.00 C ATOM 245 C SER A 13 0.531 -4.793 -3.860 1.00 0.00 C ATOM 246 O SER A 13 0.793 -5.689 -4.665 1.00 0.00 O ATOM 247 CB SER A 13 -1.663 -4.728 -2.711 1.00 0.00 C ATOM 248 OG SER A 13 -2.484 -5.880 -2.788 1.00 0.00 O ATOM 0 H SER A 13 -0.160 -3.583 -1.131 1.00 0.00 H new ATOM 0 HA SER A 13 -0.103 -6.165 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.969 -4.118 -1.861 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.802 -4.121 -3.605 1.00 0.00 H new ATOM 0 HG SER A 13 -3.421 -5.608 -2.876 1.00 0.00 H new ATOM 254 N LEU A 14 0.855 -3.515 -4.050 1.00 0.00 N ATOM 255 CA LEU A 14 1.559 -3.085 -5.242 1.00 0.00 C ATOM 256 C LEU A 14 2.563 -4.151 -5.651 1.00 0.00 C ATOM 257 O LEU A 14 2.535 -4.655 -6.773 1.00 0.00 O ATOM 258 CB LEU A 14 2.255 -1.751 -4.955 1.00 0.00 C ATOM 259 CG LEU A 14 3.719 -1.629 -5.388 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.942 -0.350 -6.185 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.629 -1.670 -4.167 1.00 0.00 C ATOM 0 H LEU A 14 0.639 -2.766 -3.392 1.00 0.00 H new ATOM 0 HA LEU A 14 0.859 -2.944 -6.066 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.688 -0.960 -5.446 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.201 -1.563 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 14 3.963 -2.473 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.989 -0.284 -6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.312 -0.361 -7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.685 0.512 -5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.668 -1.583 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.382 -0.843 -3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.489 -2.614 -3.640 1.00 0.00 H new ATOM 273 N LYS A 15 3.444 -4.490 -4.720 1.00 0.00 N ATOM 274 CA LYS A 15 4.448 -5.500 -4.978 1.00 0.00 C ATOM 275 C LYS A 15 3.986 -6.899 -4.566 1.00 0.00 C ATOM 276 O LYS A 15 3.539 -7.678 -5.407 1.00 0.00 O ATOM 277 CB LYS A 15 5.755 -5.140 -4.271 1.00 0.00 C ATOM 278 CG LYS A 15 6.959 -5.903 -4.798 1.00 0.00 C ATOM 279 CD LYS A 15 7.188 -7.190 -4.021 1.00 0.00 C ATOM 280 CE LYS A 15 6.905 -8.417 -4.872 1.00 0.00 C ATOM 281 NZ LYS A 15 8.011 -8.698 -5.827 1.00 0.00 N ATOM 0 H LYS A 15 3.480 -4.081 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 15 4.615 -5.522 -6.055 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.936 -4.071 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.648 -5.337 -3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.811 -6.135 -5.853 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.847 -5.274 -4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.218 -7.223 -3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.547 -7.202 -3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.756 -9.281 -4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.977 -8.269 -5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.779 -9.542 -6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.137 -7.884 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.892 -8.865 -5.299 1.00 0.00 H new ATOM 295 N ARG A 16 4.103 -7.227 -3.273 1.00 0.00 N ATOM 296 CA ARG A 16 3.698 -8.546 -2.796 1.00 0.00 C ATOM 297 C ARG A 16 2.290 -8.564 -2.217 1.00 0.00 C ATOM 298 O ARG A 16 1.324 -8.954 -2.874 1.00 0.00 O ATOM 299 CB ARG A 16 4.710 -9.079 -1.772 1.00 0.00 C ATOM 300 CG ARG A 16 4.326 -10.421 -1.159 1.00 0.00 C ATOM 301 CD ARG A 16 3.906 -11.433 -2.218 1.00 0.00 C ATOM 302 NE ARG A 16 2.550 -11.920 -1.986 1.00 0.00 N ATOM 303 CZ ARG A 16 2.086 -13.077 -2.444 1.00 0.00 C ATOM 304 NH1 ARG A 16 2.842 -13.855 -3.212 1.00 0.00 N ATOM 305 NH2 ARG A 16 0.852 -13.452 -2.138 1.00 0.00 N ATOM 0 H ARG A 16 4.469 -6.605 -2.552 1.00 0.00 H new ATOM 0 HA ARG A 16 3.684 -9.203 -3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.682 -9.177 -2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.823 -8.346 -0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.170 -10.816 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.509 -10.276 -0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.965 -10.974 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.601 -12.273 -2.215 1.00 0.00 H new ATOM 0 HE ARG A 16 1.919 -11.335 -1.438 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.789 -13.566 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.475 -14.742 -3.558 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.267 -12.854 -1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.488 -14.339 -2.486 1.00 0.00 H new ATOM 319 N LEU A 17 2.221 -8.142 -0.953 1.00 0.00 N ATOM 320 CA LEU A 17 0.988 -8.089 -0.165 1.00 0.00 C ATOM 321 C LEU A 17 1.337 -8.125 1.330 1.00 0.00 C ATOM 322 O LEU A 17 0.556 -7.691 2.176 1.00 0.00 O ATOM 323 CB LEU A 17 0.036 -9.243 -0.533 1.00 0.00 C ATOM 324 CG LEU A 17 -0.451 -10.125 0.629 1.00 0.00 C ATOM 325 CD1 LEU A 17 -1.419 -9.364 1.521 1.00 0.00 C ATOM 326 CD2 LEU A 17 -1.103 -11.393 0.095 1.00 0.00 C ATOM 0 H LEU A 17 3.040 -7.820 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 17 0.468 -7.158 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.837 -8.820 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.538 -9.882 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 17 0.414 -10.404 1.230 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.748 -10.010 2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.921 -8.486 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.283 -9.049 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.442 -12.007 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.955 -11.128 -0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.379 -11.953 -0.496 1.00 0.00 H new ATOM 338 N GLY A 18 2.526 -8.640 1.644 1.00 0.00 N ATOM 339 CA GLY A 18 2.968 -8.716 3.024 1.00 0.00 C ATOM 340 C GLY A 18 4.477 -8.829 3.139 1.00 0.00 C ATOM 341 O GLY A 18 5.101 -8.084 3.891 1.00 99.99 O ATOM 0 H GLY A 18 3.191 -9.006 0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.630 -7.830 3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.503 -9.577 3.505 1.00 0.00 H new TER 345 GLY A 18