USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 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 7 LYS NZ :NH3+ -132:sc= -1.62 (180deg=-4.19!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 156:sc= -0.12 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.106 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 136:sc= 0.158 (180deg=-1!) USER MOD Single : A 5 LYS NZ :NH3+ -149:sc= 1.14 (180deg=0.966) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -0.133 (180deg=-0.601) USER MOD Single : A 12 LYS NZ :NH3+ -109:sc= 0 (180deg=-1.37!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.209 13.143 1.112 1.00 0.00 N ATOM 2 CA ALA A 1 -5.767 11.929 0.377 1.00 0.00 C ATOM 3 C ALA A 1 -5.919 10.681 1.240 1.00 0.00 C ATOM 4 O ALA A 1 -6.137 10.773 2.448 1.00 0.00 O ATOM 5 CB ALA A 1 -4.322 12.088 -0.074 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.120 13.468 0.729 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.319 12.917 2.121 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.498 13.894 1.001 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.402 11.811 -0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.008 11.193 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.239 12.954 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.683 12.231 0.797 1.00 0.00 H new ATOM 13 N LEU A 2 -5.797 9.514 0.613 1.00 0.00 N ATOM 14 CA LEU A 2 -5.915 8.242 1.323 1.00 0.00 C ATOM 15 C LEU A 2 -5.242 7.130 0.536 1.00 0.00 C ATOM 16 O LEU A 2 -4.420 6.385 1.066 1.00 0.00 O ATOM 17 CB LEU A 2 -7.386 7.885 1.594 1.00 0.00 C ATOM 18 CG LEU A 2 -8.430 8.856 1.028 1.00 0.00 C ATOM 19 CD1 LEU A 2 -9.713 8.115 0.680 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.712 9.975 2.023 1.00 0.00 C ATOM 0 H LEU A 2 -5.616 9.422 -0.387 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.412 8.351 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.580 6.894 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.530 7.817 2.672 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.030 9.299 0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.443 8.819 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.500 7.350 -0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.116 7.645 1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.455 10.655 1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.092 9.549 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.792 10.523 2.225 1.00 0.00 H new ATOM 32 N TYR A 3 -5.584 7.038 -0.736 1.00 0.00 N ATOM 33 CA TYR A 3 -5.002 6.029 -1.612 1.00 0.00 C ATOM 34 C TYR A 3 -3.492 6.117 -1.609 1.00 0.00 C ATOM 35 O TYR A 3 -2.828 5.202 -2.059 1.00 0.00 O ATOM 36 CB TYR A 3 -5.502 6.169 -3.053 1.00 0.00 C ATOM 37 CG TYR A 3 -6.955 6.534 -3.164 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.374 7.843 -3.007 1.00 0.00 C ATOM 39 CD2 TYR A 3 -7.904 5.565 -3.425 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.706 8.179 -3.106 1.00 0.00 C ATOM 41 CE2 TYR A 3 -9.239 5.885 -3.527 1.00 0.00 C ATOM 42 CZ TYR A 3 -9.640 7.195 -3.366 1.00 0.00 C ATOM 43 OH TYR A 3 -10.972 7.524 -3.466 1.00 0.00 O ATOM 0 H TYR A 3 -6.263 7.649 -1.189 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.316 5.060 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.908 6.929 -3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.333 5.229 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.645 8.614 -2.804 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.593 4.538 -3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.018 9.205 -2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.968 5.115 -3.732 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.495 6.717 -3.653 1.00 0.00 H new ATOM 53 N LYS A 4 -2.939 7.216 -1.115 1.00 0.00 N ATOM 54 CA LYS A 4 -1.502 7.345 -1.104 1.00 0.00 C ATOM 55 C LYS A 4 -0.913 6.557 0.028 1.00 0.00 C ATOM 56 O LYS A 4 0.067 5.835 -0.148 1.00 0.00 O ATOM 57 CB LYS A 4 -1.038 8.807 -1.002 1.00 0.00 C ATOM 58 CG LYS A 4 -1.878 9.837 -1.749 1.00 0.00 C ATOM 59 CD LYS A 4 -2.579 9.268 -2.970 1.00 0.00 C ATOM 60 CE LYS A 4 -4.075 9.199 -2.740 1.00 0.00 C ATOM 61 NZ LYS A 4 -4.846 9.554 -3.963 1.00 0.00 N ATOM 0 H LYS A 4 -3.453 8.008 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.149 6.951 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.013 9.085 0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.014 8.867 -1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.624 10.249 -1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.237 10.663 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.367 9.889 -3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.192 8.272 -3.187 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.346 8.193 -2.420 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.349 9.875 -1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.628 8.880 -4.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.230 10.516 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.219 9.515 -4.792 1.00 0.00 H new ATOM 75 N LYS A 5 -1.505 6.691 1.189 1.00 0.00 N ATOM 76 CA LYS A 5 -1.006 5.972 2.333 1.00 0.00 C ATOM 77 C LYS A 5 -1.490 4.536 2.306 1.00 0.00 C ATOM 78 O LYS A 5 -0.787 3.620 2.739 1.00 0.00 O ATOM 79 CB LYS A 5 -1.409 6.657 3.641 1.00 0.00 C ATOM 80 CG LYS A 5 -2.897 6.951 3.748 1.00 0.00 C ATOM 81 CD LYS A 5 -3.181 8.442 3.653 1.00 0.00 C ATOM 82 CE LYS A 5 -4.351 8.847 4.535 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.598 10.315 4.492 1.00 0.00 N ATOM 0 H LYS A 5 -2.319 7.280 1.365 1.00 0.00 H new ATOM 0 HA LYS A 5 0.083 5.973 2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.112 6.024 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.856 7.591 3.736 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.430 6.427 2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.277 6.567 4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.293 9.001 3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.397 8.707 2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.248 8.319 4.213 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.153 8.542 5.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.981 10.630 5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.704 10.812 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.281 10.530 3.738 1.00 0.00 H new ATOM 97 N PHE A 6 -2.689 4.339 1.788 1.00 0.00 N ATOM 98 CA PHE A 6 -3.245 3.007 1.715 1.00 0.00 C ATOM 99 C PHE A 6 -2.776 2.275 0.468 1.00 0.00 C ATOM 100 O PHE A 6 -2.669 1.048 0.480 1.00 0.00 O ATOM 101 CB PHE A 6 -4.769 3.059 1.877 1.00 0.00 C ATOM 102 CG PHE A 6 -5.587 3.032 0.620 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.472 2.004 -0.304 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.492 4.051 0.375 1.00 0.00 C ATOM 105 CE1 PHE A 6 -6.239 2.002 -1.448 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.262 4.050 -0.766 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.134 3.027 -1.678 1.00 0.00 C ATOM 0 H PHE A 6 -3.288 5.077 1.417 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.868 2.413 2.548 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.073 2.216 2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.021 3.966 2.426 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.775 1.198 -0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.595 4.856 1.088 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.140 1.199 -2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.965 4.850 -0.945 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.735 3.026 -2.575 1.00 0.00 H new ATOM 117 N LYS A 7 -2.416 3.006 -0.588 1.00 0.00 N ATOM 118 CA LYS A 7 -1.878 2.334 -1.763 1.00 0.00 C ATOM 119 C LYS A 7 -0.490 1.855 -1.395 1.00 0.00 C ATOM 120 O LYS A 7 -0.036 0.799 -1.836 1.00 0.00 O ATOM 121 CB LYS A 7 -1.812 3.236 -2.991 1.00 0.00 C ATOM 122 CG LYS A 7 -1.077 2.610 -4.169 1.00 0.00 C ATOM 123 CD LYS A 7 0.037 3.508 -4.686 1.00 0.00 C ATOM 124 CE LYS A 7 0.980 3.946 -3.571 1.00 0.00 C ATOM 125 NZ LYS A 7 1.198 5.419 -3.579 1.00 0.00 N ATOM 0 H LYS A 7 -2.484 4.022 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.538 1.511 -2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.826 3.490 -3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.318 4.169 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.658 1.650 -3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.785 2.410 -4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.603 2.979 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.397 4.388 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.569 3.644 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.937 3.436 -3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.216 5.620 -3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.825 5.820 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.705 5.847 -2.770 1.00 0.00 H new ATOM 139 N LYS A 8 0.156 2.634 -0.523 1.00 0.00 N ATOM 140 CA LYS A 8 1.472 2.302 -0.012 1.00 0.00 C ATOM 141 C LYS A 8 1.410 0.923 0.596 1.00 0.00 C ATOM 142 O LYS A 8 2.217 0.032 0.305 1.00 0.00 O ATOM 143 CB LYS A 8 1.863 3.327 1.048 1.00 0.00 C ATOM 144 CG LYS A 8 2.860 4.350 0.550 1.00 0.00 C ATOM 145 CD LYS A 8 2.503 4.794 -0.853 1.00 0.00 C ATOM 146 CE LYS A 8 2.621 6.301 -1.014 1.00 0.00 C ATOM 147 NZ LYS A 8 3.765 6.677 -1.889 1.00 0.00 N ATOM 0 H LYS A 8 -0.224 3.507 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 8 2.214 2.316 -0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.967 3.842 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.285 2.807 1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.873 5.211 1.219 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.863 3.924 0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.159 4.299 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.485 4.482 -1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.696 6.695 -1.436 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.746 6.762 -0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.592 7.615 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.639 6.703 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.865 5.976 -2.650 1.00 0.00 H new ATOM 161 N LYS A 9 0.399 0.763 1.422 1.00 0.00 N ATOM 162 CA LYS A 9 0.148 -0.505 2.076 1.00 0.00 C ATOM 163 C LYS A 9 -0.200 -1.558 1.036 1.00 0.00 C ATOM 164 O LYS A 9 -0.044 -2.755 1.274 1.00 0.00 O ATOM 165 CB LYS A 9 -0.977 -0.375 3.107 1.00 0.00 C ATOM 166 CG LYS A 9 -0.482 -0.158 4.529 1.00 0.00 C ATOM 167 CD LYS A 9 -0.171 1.306 4.802 1.00 0.00 C ATOM 168 CE LYS A 9 -1.268 1.964 5.624 1.00 0.00 C ATOM 169 NZ LYS A 9 -1.393 1.354 6.977 1.00 0.00 N ATOM 0 H LYS A 9 -0.267 1.499 1.658 1.00 0.00 H new ATOM 0 HA LYS A 9 1.051 -0.811 2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.622 0.458 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.590 -1.276 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.237 -0.507 5.234 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.413 -0.757 4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.779 1.385 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.055 1.837 3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.057 3.029 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.218 1.876 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.761 2.062 7.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.046 0.546 6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.459 1.028 7.299 1.00 0.00 H new ATOM 183 N LEU A 10 -0.637 -1.103 -0.134 1.00 0.00 N ATOM 184 CA LEU A 10 -0.959 -2.013 -1.215 1.00 0.00 C ATOM 185 C LEU A 10 0.293 -2.305 -2.022 1.00 0.00 C ATOM 186 O LEU A 10 0.290 -3.156 -2.909 1.00 0.00 O ATOM 187 CB LEU A 10 -2.050 -1.437 -2.120 1.00 0.00 C ATOM 188 CG LEU A 10 -2.898 -2.487 -2.836 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.357 -2.053 -2.892 1.00 0.00 C ATOM 190 CD2 LEU A 10 -2.362 -2.751 -4.237 1.00 0.00 C ATOM 0 H LEU A 10 -0.774 -0.116 -0.352 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.340 -2.939 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.706 -0.806 -1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.583 -0.794 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.839 -3.416 -2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.944 -2.815 -3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.737 -1.924 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.435 -1.109 -3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.981 -3.502 -4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.385 -1.827 -4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.336 -3.113 -4.172 1.00 0.00 H new ATOM 202 N LEU A 11 1.375 -1.612 -1.676 1.00 0.00 N ATOM 203 CA LEU A 11 2.649 -1.821 -2.339 1.00 0.00 C ATOM 204 C LEU A 11 3.295 -3.045 -1.741 1.00 0.00 C ATOM 205 O LEU A 11 3.782 -3.925 -2.452 1.00 0.00 O ATOM 206 CB LEU A 11 3.559 -0.609 -2.174 1.00 0.00 C ATOM 207 CG LEU A 11 2.943 0.714 -2.614 1.00 0.00 C ATOM 208 CD1 LEU A 11 3.957 1.838 -2.472 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.444 0.617 -4.048 1.00 0.00 C ATOM 0 H LEU A 11 1.390 -0.904 -0.942 1.00 0.00 H new ATOM 0 HA LEU A 11 2.485 -1.962 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.848 -0.529 -1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.472 -0.777 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 11 2.091 0.935 -1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.505 2.778 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.268 1.918 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.826 1.625 -3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.007 1.570 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.278 0.377 -4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.689 -0.166 -4.118 1.00 0.00 H new ATOM 221 N LYS A 12 3.249 -3.114 -0.418 1.00 0.00 N ATOM 222 CA LYS A 12 3.784 -4.262 0.285 1.00 0.00 C ATOM 223 C LYS A 12 2.887 -5.456 0.000 1.00 0.00 C ATOM 224 O LYS A 12 3.355 -6.596 -0.109 1.00 0.00 O ATOM 225 CB LYS A 12 3.897 -3.973 1.797 1.00 0.00 C ATOM 226 CG LYS A 12 2.913 -4.736 2.688 1.00 0.00 C ATOM 227 CD LYS A 12 2.062 -3.791 3.522 1.00 0.00 C ATOM 228 CE LYS A 12 1.581 -4.453 4.804 1.00 0.00 C ATOM 229 NZ LYS A 12 0.228 -5.056 4.647 1.00 0.00 N ATOM 0 H LYS A 12 2.849 -2.393 0.183 1.00 0.00 H new ATOM 0 HA LYS A 12 4.793 -4.483 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.911 -4.209 2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.752 -2.905 1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.266 -5.357 2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.464 -5.408 3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.640 -2.900 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.203 -3.462 2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.290 -5.226 5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.558 -3.716 5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.466 -4.495 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.034 -5.063 3.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.238 -6.031 5.009 1.00 0.00 H new ATOM 243 N SER A 13 1.587 -5.180 -0.148 1.00 0.00 N ATOM 244 CA SER A 13 0.629 -6.223 -0.448 1.00 0.00 C ATOM 245 C SER A 13 0.700 -6.585 -1.917 1.00 0.00 C ATOM 246 O SER A 13 0.318 -7.682 -2.320 1.00 0.00 O ATOM 247 CB SER A 13 -0.788 -5.789 -0.070 1.00 0.00 C ATOM 248 OG SER A 13 -1.754 -6.693 -0.580 1.00 0.00 O ATOM 0 H SER A 13 1.186 -4.246 -0.064 1.00 0.00 H new ATOM 0 HA SER A 13 0.879 -7.103 0.145 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.877 -5.732 1.015 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.981 -4.789 -0.459 1.00 0.00 H new ATOM 0 HG SER A 13 -2.651 -6.393 -0.323 1.00 0.00 H new ATOM 254 N LEU A 14 1.211 -5.670 -2.718 1.00 0.00 N ATOM 255 CA LEU A 14 1.344 -5.931 -4.128 1.00 0.00 C ATOM 256 C LEU A 14 2.422 -6.980 -4.345 1.00 0.00 C ATOM 257 O LEU A 14 2.346 -7.786 -5.273 1.00 0.00 O ATOM 258 CB LEU A 14 1.659 -4.634 -4.889 1.00 0.00 C ATOM 259 CG LEU A 14 2.855 -4.688 -5.847 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.566 -3.890 -7.108 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.113 -4.175 -5.160 1.00 0.00 C ATOM 0 H LEU A 14 1.536 -4.751 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 14 0.402 -6.315 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.775 -4.347 -5.459 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.838 -3.843 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 14 3.021 -5.727 -6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.426 -3.940 -7.775 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.693 -4.306 -7.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.372 -2.850 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.951 -4.221 -5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.960 -3.143 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.330 -4.793 -4.289 1.00 0.00 H new ATOM 273 N LYS A 15 3.429 -6.962 -3.480 1.00 0.00 N ATOM 274 CA LYS A 15 4.523 -7.910 -3.579 1.00 0.00 C ATOM 275 C LYS A 15 4.176 -9.250 -2.930 1.00 0.00 C ATOM 276 O LYS A 15 3.837 -10.212 -3.620 1.00 0.00 O ATOM 277 CB LYS A 15 5.791 -7.324 -2.949 1.00 0.00 C ATOM 278 CG LYS A 15 6.987 -8.259 -3.000 1.00 0.00 C ATOM 279 CD LYS A 15 7.016 -9.188 -1.796 1.00 0.00 C ATOM 280 CE LYS A 15 8.429 -9.656 -1.482 1.00 0.00 C ATOM 281 NZ LYS A 15 9.129 -10.164 -2.696 1.00 0.00 N ATOM 0 H LYS A 15 3.507 -6.302 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 15 4.703 -8.097 -4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.045 -6.396 -3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.585 -7.069 -1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.951 -8.849 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.907 -7.675 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.602 -8.673 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.380 -10.052 -1.988 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.998 -8.831 -1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.392 -10.443 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.983 -10.686 -2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.495 -10.798 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.399 -9.363 -3.302 1.00 0.00 H new ATOM 295 N ARG A 16 4.285 -9.312 -1.609 1.00 0.00 N ATOM 296 CA ARG A 16 4.007 -10.541 -0.869 1.00 0.00 C ATOM 297 C ARG A 16 2.554 -10.633 -0.414 1.00 0.00 C ATOM 298 O ARG A 16 2.186 -11.566 0.295 1.00 0.00 O ATOM 299 CB ARG A 16 4.937 -10.659 0.341 1.00 0.00 C ATOM 300 CG ARG A 16 4.812 -11.979 1.097 1.00 0.00 C ATOM 301 CD ARG A 16 4.424 -13.134 0.182 1.00 0.00 C ATOM 302 NE ARG A 16 4.861 -14.425 0.709 1.00 0.00 N ATOM 303 CZ ARG A 16 4.122 -15.535 0.681 1.00 0.00 C ATOM 304 NH1 ARG A 16 2.902 -15.526 0.150 1.00 0.00 N ATOM 305 NH2 ARG A 16 4.607 -16.661 1.186 1.00 0.00 N ATOM 0 H ARG A 16 4.565 -8.524 -1.025 1.00 0.00 H new ATOM 0 HA ARG A 16 4.189 -11.369 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.968 -10.541 0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.728 -9.838 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.760 -12.207 1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.065 -11.875 1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.342 -13.144 0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.863 -12.978 -0.803 1.00 0.00 H new ATOM 0 HE ARG A 16 5.791 -14.481 1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.523 -14.664 -0.241 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.346 -16.381 0.134 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.542 -16.676 1.594 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.045 -17.512 1.167 1.00 0.00 H new ATOM 319 N LEU A 17 1.746 -9.642 -0.765 1.00 0.00 N ATOM 320 CA LEU A 17 0.353 -9.610 -0.327 1.00 0.00 C ATOM 321 C LEU A 17 0.311 -9.113 1.112 1.00 0.00 C ATOM 322 O LEU A 17 -0.630 -9.374 1.859 1.00 0.00 O ATOM 323 CB LEU A 17 -0.311 -10.995 -0.471 1.00 0.00 C ATOM 324 CG LEU A 17 -0.417 -11.846 0.805 1.00 0.00 C ATOM 325 CD1 LEU A 17 -1.813 -11.755 1.399 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.066 -13.295 0.508 1.00 0.00 C ATOM 0 H LEU A 17 2.026 -8.853 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.216 -8.929 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.316 -10.851 -0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.247 -11.564 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 17 0.294 -11.456 1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.865 -12.365 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.035 -10.718 1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.541 -12.117 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.146 -13.883 1.422 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.754 -13.690 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.954 -13.352 0.128 1.00 0.00 H new ATOM 338 N GLY A 18 1.361 -8.379 1.483 1.00 0.00 N ATOM 339 CA GLY A 18 1.454 -7.839 2.826 1.00 0.00 C ATOM 340 C GLY A 18 1.632 -8.925 3.868 1.00 0.00 C ATOM 341 O GLY A 18 2.526 -8.841 4.707 1.00 99.99 O ATOM 0 H GLY A 18 2.147 -8.151 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.293 -7.145 2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.553 -7.268 3.049 1.00 0.00 H new TER 345 GLY A 18