USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 240 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= -0.988 (180deg=-1.61) USER MOD Single : A 25 HIS : no HD1:sc= -0.221 K(o=-0.22,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.682 0.588 -5.815 1.00 0.00 N ATOM 2 CA GLY A 1 58.755 0.333 -4.388 1.00 0.00 C ATOM 3 C GLY A 1 58.856 1.617 -3.587 1.00 0.00 C ATOM 4 O GLY A 1 57.881 2.356 -3.456 1.00 0.00 O ATOM 0 H1 GLY A 1 58.614 -0.315 -6.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.843 1.167 -6.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.537 1.095 -6.121 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.872 -0.222 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 1 59.619 -0.296 -4.176 1.00 0.00 H new ATOM 10 N ARG A 2 60.044 1.881 -3.049 1.00 0.00 N ATOM 11 CA ARG A 2 60.265 3.088 -2.257 1.00 0.00 C ATOM 12 C ARG A 2 60.388 4.307 -3.167 1.00 0.00 C ATOM 13 O ARG A 2 61.447 4.931 -3.245 1.00 0.00 O ATOM 14 CB ARG A 2 61.541 2.935 -1.423 1.00 0.00 C ATOM 15 CG ARG A 2 61.608 4.047 -0.372 1.00 0.00 C ATOM 16 CD ARG A 2 62.931 3.950 0.389 1.00 0.00 C ATOM 17 NE ARG A 2 64.065 4.150 -0.557 1.00 0.00 N ATOM 18 CZ ARG A 2 65.295 4.035 -0.136 1.00 0.00 C ATOM 19 NH1 ARG A 2 65.666 2.963 0.507 1.00 0.00 N ATOM 20 NH2 ARG A 2 66.151 4.994 -0.358 1.00 0.00 N ATOM 0 H ARG A 2 60.863 1.281 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 2 59.413 3.231 -1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.554 1.960 -0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 2 62.417 2.980 -2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.523 5.022 -0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.771 3.959 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.965 4.701 1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 2 63.014 2.977 0.872 1.00 0.00 H new ATOM 0 HE ARG A 2 63.880 4.377 -1.534 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.995 2.215 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 2 66.627 2.873 0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 2 65.859 5.832 -0.860 1.00 0.00 H new ATOM 0 HH22 ARG A 2 67.113 4.905 -0.030 1.00 0.00 H new ATOM 34 N ARG A 3 59.300 4.638 -3.855 1.00 0.00 N ATOM 35 CA ARG A 3 59.293 5.784 -4.760 1.00 0.00 C ATOM 36 C ARG A 3 59.178 7.087 -3.975 1.00 0.00 C ATOM 37 O ARG A 3 59.583 8.147 -4.451 1.00 0.00 O ATOM 38 CB ARG A 3 58.122 5.669 -5.737 1.00 0.00 C ATOM 39 CG ARG A 3 58.192 4.323 -6.462 1.00 0.00 C ATOM 40 CD ARG A 3 57.038 4.220 -7.461 1.00 0.00 C ATOM 41 NE ARG A 3 57.089 2.896 -8.143 1.00 0.00 N ATOM 42 CZ ARG A 3 58.051 2.632 -8.985 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.178 1.429 -9.474 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.886 3.571 -9.337 1.00 0.00 N ATOM 0 H ARG A 3 58.416 4.132 -3.804 1.00 0.00 H new ATOM 0 HA ARG A 3 60.231 5.791 -5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.177 5.756 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.155 6.485 -6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.146 4.227 -6.981 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.137 3.507 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.085 4.339 -6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.106 5.022 -8.196 1.00 0.00 H new ATOM 0 HE ARG A 3 56.372 2.196 -7.952 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.526 0.695 -9.198 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.930 1.223 -10.132 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.787 4.511 -8.954 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.638 3.365 -9.995 1.00 0.00 H new ATOM 58 N LYS A 4 58.622 7.000 -2.771 1.00 0.00 N ATOM 59 CA LYS A 4 58.457 8.180 -1.929 1.00 0.00 C ATOM 60 C LYS A 4 58.029 7.772 -0.520 1.00 0.00 C ATOM 61 O LYS A 4 57.050 8.288 0.019 1.00 0.00 O ATOM 62 CB LYS A 4 57.405 9.115 -2.547 1.00 0.00 C ATOM 63 CG LYS A 4 57.522 10.517 -1.936 1.00 0.00 C ATOM 64 CD LYS A 4 56.468 11.433 -2.558 1.00 0.00 C ATOM 65 CE LYS A 4 56.435 12.762 -1.801 1.00 0.00 C ATOM 66 NZ LYS A 4 55.378 13.638 -2.381 1.00 0.00 N ATOM 0 H LYS A 4 58.280 6.132 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 4 59.411 8.704 -1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.544 9.168 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.406 8.716 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.384 10.467 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.519 10.920 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.697 11.607 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.489 10.956 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.237 12.586 -0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.406 13.254 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.355 14.542 -1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.586 13.816 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.454 13.169 -2.297 1.00 0.00 H new ATOM 80 N ARG A 5 58.768 6.834 0.071 1.00 0.00 N ATOM 81 CA ARG A 5 58.457 6.358 1.418 1.00 0.00 C ATOM 82 C ARG A 5 56.957 6.118 1.578 1.00 0.00 C ATOM 83 O ARG A 5 56.249 5.884 0.600 1.00 0.00 O ATOM 84 CB ARG A 5 58.921 7.384 2.454 1.00 0.00 C ATOM 85 CG ARG A 5 60.364 7.795 2.158 1.00 0.00 C ATOM 86 CD ARG A 5 60.881 8.691 3.287 1.00 0.00 C ATOM 87 NE ARG A 5 59.892 9.774 3.551 1.00 0.00 N ATOM 88 CZ ARG A 5 60.044 10.559 4.583 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.243 11.837 4.407 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.996 10.066 5.790 1.00 0.00 N ATOM 0 H ARG A 5 59.581 6.391 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 5 58.981 5.415 1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.271 8.259 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.851 6.961 3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.994 6.910 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.415 8.325 1.207 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.041 8.102 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.844 9.122 3.013 1.00 0.00 H new ATOM 0 HE ARG A 5 59.096 9.902 2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.280 12.222 3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.362 12.450 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.840 9.067 5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.115 10.679 6.596 1.00 0.00 H new ATOM 104 N LYS A 6 56.480 6.185 2.818 1.00 0.00 N ATOM 105 CA LYS A 6 55.059 5.982 3.096 1.00 0.00 C ATOM 106 C LYS A 6 54.275 7.258 2.799 1.00 0.00 C ATOM 107 O LYS A 6 53.927 8.009 3.709 1.00 0.00 O ATOM 108 CB LYS A 6 54.862 5.583 4.564 1.00 0.00 C ATOM 109 CG LYS A 6 55.902 4.529 4.966 1.00 0.00 C ATOM 110 CD LYS A 6 55.783 3.298 4.056 1.00 0.00 C ATOM 111 CE LYS A 6 56.525 2.115 4.686 1.00 0.00 C ATOM 112 NZ LYS A 6 56.463 0.943 3.767 1.00 0.00 N ATOM 0 H LYS A 6 57.051 6.377 3.641 1.00 0.00 H new ATOM 0 HA LYS A 6 54.689 5.182 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.956 6.461 5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.857 5.188 4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.905 4.950 4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.754 4.238 6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.733 3.044 3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.199 3.519 3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.563 2.385 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.077 1.861 5.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.967 0.140 4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.470 0.682 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.909 1.189 2.860 1.00 0.00 H new ATOM 126 N TRP A 7 54.007 7.496 1.519 1.00 0.00 N ATOM 127 CA TRP A 7 53.267 8.686 1.110 1.00 0.00 C ATOM 128 C TRP A 7 52.918 8.611 -0.373 1.00 0.00 C ATOM 129 O TRP A 7 52.349 9.548 -0.935 1.00 0.00 O ATOM 130 CB TRP A 7 54.106 9.940 1.374 1.00 0.00 C ATOM 131 CG TRP A 7 53.268 11.161 1.163 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.236 11.894 0.025 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.348 11.802 2.092 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.352 12.946 0.193 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.778 12.938 1.448 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.952 11.516 3.424 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.845 13.762 2.101 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.013 12.344 4.085 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.461 13.464 3.424 1.00 0.00 C ATOM 0 H TRP A 7 54.289 6.886 0.752 1.00 0.00 H new ATOM 0 HA TRP A 7 52.345 8.737 1.690 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.491 9.923 2.393 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.968 9.959 0.708 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.807 11.691 -0.869 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.149 13.643 -0.524 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.369 10.662 3.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.425 14.617 1.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.717 12.119 5.099 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.745 14.092 3.933 1.00 0.00 H new ATOM 150 N LEU A 8 53.269 7.495 -1.004 1.00 0.00 N ATOM 151 CA LEU A 8 52.995 7.317 -2.426 1.00 0.00 C ATOM 152 C LEU A 8 51.498 7.520 -2.707 1.00 0.00 C ATOM 153 O LEU A 8 51.082 8.618 -3.077 1.00 0.00 O ATOM 154 CB LEU A 8 53.487 5.919 -2.931 1.00 0.00 C ATOM 155 CG LEU A 8 54.468 5.278 -1.918 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.687 4.573 -0.791 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.352 4.245 -2.637 1.00 0.00 C ATOM 0 H LEU A 8 53.739 6.707 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 8 53.553 8.072 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.631 5.261 -3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.978 6.029 -3.898 1.00 0.00 H new ATOM 0 HG LEU A 8 55.089 6.064 -1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.389 4.127 -0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.063 5.300 -0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.056 3.793 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 8 56.041 3.796 -1.922 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.723 3.468 -3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.919 4.738 -3.427 1.00 0.00 H new ATOM 169 N ARG A 9 50.694 6.464 -2.528 1.00 0.00 N ATOM 170 CA ARG A 9 49.248 6.544 -2.771 1.00 0.00 C ATOM 171 C ARG A 9 48.484 5.695 -1.752 1.00 0.00 C ATOM 172 O ARG A 9 47.314 5.375 -1.962 1.00 0.00 O ATOM 173 CB ARG A 9 48.926 6.041 -4.201 1.00 0.00 C ATOM 174 CG ARG A 9 49.150 7.155 -5.250 1.00 0.00 C ATOM 175 CD ARG A 9 47.907 8.054 -5.365 1.00 0.00 C ATOM 176 NE ARG A 9 46.720 7.226 -5.722 1.00 0.00 N ATOM 177 CZ ARG A 9 46.734 6.495 -6.803 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.372 5.357 -6.814 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.107 6.901 -7.873 1.00 0.00 N ATOM 0 H ARG A 9 51.018 5.548 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 9 48.939 7.584 -2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.555 5.183 -4.438 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.892 5.699 -4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.015 7.756 -4.970 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.373 6.709 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.732 8.571 -4.422 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.069 8.820 -6.123 1.00 0.00 H new ATOM 0 HE ARG A 9 45.896 7.231 -5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.860 5.038 -5.977 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.382 4.786 -7.659 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.606 7.790 -7.864 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.118 6.330 -8.718 1.00 0.00 H new ATOM 193 N ARG A 10 49.136 5.332 -0.650 1.00 0.00 N ATOM 194 CA ARG A 10 48.472 4.521 0.371 1.00 0.00 C ATOM 195 C ARG A 10 47.094 5.113 0.696 1.00 0.00 C ATOM 196 O ARG A 10 46.088 4.723 0.105 1.00 0.00 O ATOM 197 CB ARG A 10 49.344 4.433 1.646 1.00 0.00 C ATOM 198 CG ARG A 10 50.190 5.711 1.806 1.00 0.00 C ATOM 199 CD ARG A 10 50.654 5.844 3.262 1.00 0.00 C ATOM 200 NE ARG A 10 51.510 7.064 3.402 1.00 0.00 N ATOM 201 CZ ARG A 10 51.386 7.851 4.442 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.042 7.590 5.540 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.607 8.897 4.380 1.00 0.00 N ATOM 0 H ARG A 10 50.103 5.579 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 10 48.335 3.511 -0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.708 4.298 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.997 3.562 1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.053 5.673 1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.605 6.585 1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.792 5.913 3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.214 4.957 3.559 1.00 0.00 H new ATOM 0 HE ARG A 10 52.197 7.285 2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.651 6.773 5.588 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.945 8.203 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.095 9.101 3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.510 9.510 5.190 1.00 0.00 H new ATOM 217 N ILE A 11 47.061 6.066 1.628 1.00 0.00 N ATOM 218 CA ILE A 11 45.806 6.719 2.014 1.00 0.00 C ATOM 219 C ILE A 11 45.583 7.944 1.125 1.00 0.00 C ATOM 220 O ILE A 11 44.494 8.517 1.104 1.00 0.00 O ATOM 221 CB ILE A 11 45.858 7.134 3.523 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.474 5.928 4.422 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.935 8.334 3.825 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.945 5.764 4.541 1.00 0.00 C ATOM 0 H ILE A 11 47.883 6.403 2.128 1.00 0.00 H new ATOM 0 HA ILE A 11 44.975 6.026 1.881 1.00 0.00 H new ATOM 0 HB ILE A 11 46.880 7.442 3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.906 5.016 4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.903 6.064 5.415 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.003 8.588 4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.244 9.191 3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 11 43.906 8.072 3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.719 4.909 5.178 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.515 6.666 4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.518 5.601 3.551 1.00 0.00 H new ATOM 236 N GLY A 12 46.617 8.332 0.386 1.00 0.00 N ATOM 237 CA GLY A 12 46.512 9.475 -0.499 1.00 0.00 C ATOM 238 C GLY A 12 45.393 9.296 -1.499 1.00 0.00 C ATOM 239 O GLY A 12 44.658 10.235 -1.801 1.00 0.00 O ATOM 0 H GLY A 12 47.528 7.873 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.337 10.377 0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.455 9.616 -1.027 1.00 0.00 H new ATOM 243 N LYS A 13 45.249 8.074 -1.999 1.00 0.00 N ATOM 244 CA LYS A 13 44.191 7.771 -2.952 1.00 0.00 C ATOM 245 C LYS A 13 42.848 8.212 -2.378 1.00 0.00 C ATOM 246 O LYS A 13 41.844 8.281 -3.085 1.00 0.00 O ATOM 247 CB LYS A 13 44.175 6.265 -3.236 1.00 0.00 C ATOM 248 CG LYS A 13 42.972 5.905 -4.117 1.00 0.00 C ATOM 249 CD LYS A 13 43.140 4.484 -4.672 1.00 0.00 C ATOM 250 CE LYS A 13 43.376 3.492 -3.525 1.00 0.00 C ATOM 251 NZ LYS A 13 43.104 2.108 -4.005 1.00 0.00 N ATOM 0 H LYS A 13 45.848 7.283 -1.762 1.00 0.00 H new ATOM 0 HA LYS A 13 44.372 8.306 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.100 5.971 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.127 5.711 -2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.052 5.972 -3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.884 6.617 -4.937 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.251 4.197 -5.233 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.979 4.454 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.403 3.570 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.726 3.731 -2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.263 1.434 -3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.117 2.040 -4.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.741 1.883 -4.795 1.00 0.00 H new ATOM 265 N GLY A 14 42.850 8.513 -1.077 1.00 0.00 N ATOM 266 CA GLY A 14 41.650 8.952 -0.380 1.00 0.00 C ATOM 267 C GLY A 14 41.650 10.449 -0.128 1.00 0.00 C ATOM 268 O GLY A 14 40.634 11.114 -0.328 1.00 0.00 O ATOM 0 H GLY A 14 43.679 8.458 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.772 8.684 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.571 8.425 0.571 1.00 0.00 H new ATOM 272 N VAL A 15 42.792 10.988 0.324 1.00 0.00 N ATOM 273 CA VAL A 15 42.898 12.429 0.610 1.00 0.00 C ATOM 274 C VAL A 15 43.648 13.163 -0.503 1.00 0.00 C ATOM 275 O VAL A 15 43.265 14.271 -0.884 1.00 0.00 O ATOM 276 CB VAL A 15 43.621 12.682 1.951 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.736 12.201 3.102 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.946 11.920 1.984 1.00 0.00 C ATOM 0 H VAL A 15 43.645 10.457 0.498 1.00 0.00 H new ATOM 0 HA VAL A 15 41.880 12.813 0.671 1.00 0.00 H new ATOM 0 HB VAL A 15 43.818 13.749 2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.244 12.378 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.793 12.747 3.088 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.540 11.135 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.448 12.105 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.754 10.852 1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.581 12.259 1.166 1.00 0.00 H new ATOM 288 N LYS A 16 44.713 12.557 -1.021 1.00 0.00 N ATOM 289 CA LYS A 16 45.486 13.193 -2.085 1.00 0.00 C ATOM 290 C LYS A 16 44.585 13.538 -3.267 1.00 0.00 C ATOM 291 O LYS A 16 44.576 14.674 -3.741 1.00 0.00 O ATOM 292 CB LYS A 16 46.620 12.270 -2.560 1.00 0.00 C ATOM 293 CG LYS A 16 47.619 13.069 -3.417 1.00 0.00 C ATOM 294 CD LYS A 16 48.495 12.115 -4.237 1.00 0.00 C ATOM 295 CE LYS A 16 49.200 11.124 -3.308 1.00 0.00 C ATOM 296 NZ LYS A 16 49.705 11.840 -2.102 1.00 0.00 N ATOM 0 H LYS A 16 45.057 11.642 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 16 45.918 14.109 -1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.131 11.835 -1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.210 11.443 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.080 13.743 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 48.245 13.689 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.882 11.576 -4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.233 12.682 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.510 10.334 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.027 10.645 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.509 11.317 -1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.014 12.796 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.946 11.907 -1.395 1.00 0.00 H new ATOM 310 N ILE A 17 43.830 12.550 -3.740 1.00 0.00 N ATOM 311 CA ILE A 17 42.931 12.765 -4.872 1.00 0.00 C ATOM 312 C ILE A 17 41.791 13.714 -4.477 1.00 0.00 C ATOM 313 O ILE A 17 40.867 13.949 -5.253 1.00 0.00 O ATOM 314 CB ILE A 17 42.356 11.409 -5.374 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.828 11.551 -6.814 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.224 10.933 -4.454 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.401 10.182 -7.357 1.00 0.00 C ATOM 0 H ILE A 17 43.821 11.602 -3.363 1.00 0.00 H new ATOM 0 HA ILE A 17 43.499 13.222 -5.682 1.00 0.00 H new ATOM 0 HB ILE A 17 43.159 10.672 -5.360 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.982 12.238 -6.833 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.601 11.979 -7.452 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.833 9.983 -4.819 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.608 10.802 -3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.426 11.675 -4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.029 10.294 -8.376 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.257 9.507 -7.355 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.613 9.770 -6.727 1.00 0.00 H new ATOM 329 N ILE A 18 41.871 14.257 -3.265 1.00 0.00 N ATOM 330 CA ILE A 18 40.847 15.177 -2.776 1.00 0.00 C ATOM 331 C ILE A 18 39.492 14.478 -2.714 1.00 0.00 C ATOM 332 O ILE A 18 38.721 14.508 -3.673 1.00 0.00 O ATOM 333 CB ILE A 18 40.727 16.419 -3.688 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.130 16.959 -4.000 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.905 17.505 -2.980 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.031 18.186 -4.916 1.00 0.00 C ATOM 0 H ILE A 18 42.629 14.078 -2.607 1.00 0.00 H new ATOM 0 HA ILE A 18 41.146 15.498 -1.778 1.00 0.00 H new ATOM 0 HB ILE A 18 40.228 16.139 -4.616 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.639 17.227 -3.074 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.728 16.184 -4.480 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.823 18.379 -3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.909 17.122 -2.760 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.399 17.787 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.032 18.561 -5.131 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.540 17.906 -5.848 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.451 18.964 -4.420 1.00 0.00 H new ATOM 348 N GLY A 19 39.210 13.848 -1.576 1.00 0.00 N ATOM 349 CA GLY A 19 37.952 13.147 -1.394 1.00 0.00 C ATOM 350 C GLY A 19 36.803 14.102 -1.136 1.00 0.00 C ATOM 351 O GLY A 19 36.505 14.432 0.011 1.00 0.00 O ATOM 0 H GLY A 19 39.836 13.811 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.737 12.552 -2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.041 12.453 -0.558 1.00 0.00 H new ATOM 355 N GLY A 20 36.157 14.547 -2.209 1.00 0.00 N ATOM 356 CA GLY A 20 35.041 15.466 -2.083 1.00 0.00 C ATOM 357 C GLY A 20 33.945 14.903 -1.201 1.00 0.00 C ATOM 358 O GLY A 20 34.180 13.994 -0.407 1.00 0.00 O ATOM 0 H GLY A 20 36.388 14.286 -3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.393 16.410 -1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.636 15.684 -3.071 1.00 0.00 H new ATOM 362 N ALA A 21 32.739 15.448 -1.340 1.00 0.00 N ATOM 363 CA ALA A 21 31.609 14.987 -0.542 1.00 0.00 C ATOM 364 C ALA A 21 31.970 14.989 0.940 1.00 0.00 C ATOM 365 O ALA A 21 31.253 14.425 1.766 1.00 0.00 O ATOM 366 CB ALA A 21 31.206 13.587 -0.976 1.00 0.00 C ATOM 0 H ALA A 21 32.521 16.202 -1.991 1.00 0.00 H new ATOM 0 HA ALA A 21 30.770 15.665 -0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 21 30.361 13.249 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.921 13.600 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 32.046 12.907 -0.836 1.00 0.00 H new ATOM 372 N ALA A 22 33.089 15.627 1.265 1.00 0.00 N ATOM 373 CA ALA A 22 33.546 15.701 2.647 1.00 0.00 C ATOM 374 C ALA A 22 34.709 16.680 2.767 1.00 0.00 C ATOM 375 O ALA A 22 34.646 17.644 3.530 1.00 0.00 O ATOM 376 CB ALA A 22 33.977 14.322 3.124 1.00 0.00 C ATOM 0 H ALA A 22 33.694 16.099 0.593 1.00 0.00 H new ATOM 0 HA ALA A 22 32.725 16.054 3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.317 14.384 4.158 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.133 13.635 3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.790 13.957 2.496 1.00 0.00 H new ATOM 382 N LEU A 23 35.770 16.427 2.002 1.00 0.00 N ATOM 383 CA LEU A 23 36.951 17.291 2.020 1.00 0.00 C ATOM 384 C LEU A 23 36.769 18.459 1.052 1.00 0.00 C ATOM 385 O LEU A 23 37.641 18.737 0.229 1.00 0.00 O ATOM 386 CB LEU A 23 38.194 16.477 1.625 1.00 0.00 C ATOM 387 CG LEU A 23 39.489 17.247 1.996 1.00 0.00 C ATOM 388 CD1 LEU A 23 39.874 16.989 3.460 1.00 0.00 C ATOM 389 CD2 LEU A 23 40.644 16.782 1.098 1.00 0.00 C ATOM 0 H LEU A 23 35.837 15.634 1.364 1.00 0.00 H new ATOM 0 HA LEU A 23 37.082 17.687 3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 23 38.180 15.512 2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.178 16.275 0.554 1.00 0.00 H new ATOM 0 HG LEU A 23 39.304 18.312 1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 23 40.785 17.538 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 23 39.067 17.323 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 23 40.044 15.923 3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 23 41.551 17.325 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 23 40.807 15.713 1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 23 40.395 16.977 0.055 1.00 0.00 H new ATOM 401 N ASP A 24 35.630 19.136 1.155 1.00 0.00 N ATOM 402 CA ASP A 24 35.345 20.269 0.281 1.00 0.00 C ATOM 403 C ASP A 24 34.144 21.055 0.800 1.00 0.00 C ATOM 404 O ASP A 24 34.220 22.267 0.997 1.00 0.00 O ATOM 405 CB ASP A 24 35.062 19.777 -1.139 1.00 0.00 C ATOM 406 CG ASP A 24 34.764 20.972 -2.047 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.987 22.091 -1.615 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.316 20.748 -3.159 1.00 0.00 O ATOM 0 H ASP A 24 34.895 18.923 1.829 1.00 0.00 H new ATOM 0 HA ASP A 24 36.216 20.924 0.269 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.920 19.223 -1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.215 19.091 -1.135 1.00 0.00 H new ATOM 413 N HIS A 25 33.036 20.354 1.019 1.00 0.00 N ATOM 414 CA HIS A 25 31.824 20.997 1.516 1.00 0.00 C ATOM 415 C HIS A 25 31.453 22.190 0.640 1.00 0.00 C ATOM 416 O HIS A 25 31.985 23.287 0.810 1.00 0.00 O ATOM 417 CB HIS A 25 32.034 21.465 2.957 1.00 0.00 C ATOM 418 CG HIS A 25 30.766 22.088 3.474 1.00 0.00 C ATOM 419 ND1 HIS A 25 29.522 21.768 2.955 1.00 0.00 N ATOM 420 CD2 HIS A 25 30.535 23.011 4.463 1.00 0.00 C ATOM 421 CE1 HIS A 25 28.605 22.488 3.627 1.00 0.00 C ATOM 422 NE2 HIS A 25 29.169 23.262 4.557 1.00 0.00 N ATOM 0 H HIS A 25 32.952 19.350 0.862 1.00 0.00 H new ATOM 0 HA HIS A 25 31.011 20.271 1.485 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.320 20.622 3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.850 22.186 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.296 23.472 5.075 1.00 0.00 H new ATOM 0 HE1 HIS A 25 27.543 22.445 3.437 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.700 23.901 5.199 1.00 0.00 H new ATOM 430 N LEU A 26 30.534 21.969 -0.294 1.00 0.00 N ATOM 431 CA LEU A 26 30.097 23.035 -1.189 1.00 0.00 C ATOM 432 C LEU A 26 29.309 24.091 -0.417 1.00 0.00 C ATOM 433 O LEU A 26 28.190 23.839 0.030 1.00 0.00 O ATOM 434 CB LEU A 26 29.226 22.457 -2.311 1.00 0.00 C ATOM 435 CG LEU A 26 29.867 21.182 -2.870 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.019 20.663 -4.036 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.292 21.481 -3.363 1.00 0.00 C ATOM 0 H LEU A 26 30.080 21.069 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 26 30.980 23.503 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.229 22.236 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.108 23.193 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 26 29.916 20.428 -2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.470 19.756 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.012 20.442 -3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.971 21.422 -4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.739 20.569 -3.758 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.254 22.236 -4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 26 31.894 21.850 -2.533 1.00 0.00 H new TER 449 LEU A 26