USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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+ -157:sc= -0.139 (180deg=-0.843) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.0376 (180deg=-0.385) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -1.13 (180deg=-1.76) USER MOD Single : A 25 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.843 -1.623 -2.034 1.00 0.00 N ATOM 2 CA GLY A 1 58.462 -0.640 -2.906 1.00 0.00 C ATOM 3 C GLY A 1 58.381 0.759 -2.329 1.00 0.00 C ATOM 4 O GLY A 1 57.917 1.687 -2.993 1.00 0.00 O ATOM 0 H1 GLY A 1 57.920 -2.566 -2.465 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.326 -1.623 -1.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.840 -1.385 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 1 59.507 -0.906 -3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.973 -0.660 -3.880 1.00 0.00 H new ATOM 10 N ARG A 2 58.834 0.911 -1.090 1.00 0.00 N ATOM 11 CA ARG A 2 58.808 2.213 -0.430 1.00 0.00 C ATOM 12 C ARG A 2 59.664 3.217 -1.196 1.00 0.00 C ATOM 13 O ARG A 2 60.811 3.474 -0.832 1.00 0.00 O ATOM 14 CB ARG A 2 59.328 2.085 1.003 1.00 0.00 C ATOM 15 CG ARG A 2 58.602 0.938 1.709 1.00 0.00 C ATOM 16 CD ARG A 2 59.075 0.853 3.162 1.00 0.00 C ATOM 17 NE ARG A 2 58.248 -0.145 3.895 1.00 0.00 N ATOM 18 CZ ARG A 2 58.625 -0.570 5.069 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.198 -1.737 5.189 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.432 0.172 6.126 1.00 0.00 N ATOM 0 H ARG A 2 59.221 0.155 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 2 57.778 2.569 -0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.402 1.900 0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.169 3.018 1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.525 1.100 1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.800 -0.003 1.195 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.126 0.567 3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.994 1.829 3.640 1.00 0.00 H new ATOM 0 HE ARG A 2 57.386 -0.497 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 2 59.351 -2.317 4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.493 -2.069 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.986 1.085 6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.727 -0.161 7.044 1.00 0.00 H new ATOM 34 N ARG A 3 59.098 3.782 -2.258 1.00 0.00 N ATOM 35 CA ARG A 3 59.818 4.758 -3.069 1.00 0.00 C ATOM 36 C ARG A 3 59.893 6.102 -2.353 1.00 0.00 C ATOM 37 O ARG A 3 60.824 6.878 -2.565 1.00 0.00 O ATOM 38 CB ARG A 3 59.118 4.935 -4.419 1.00 0.00 C ATOM 39 CG ARG A 3 60.003 5.766 -5.349 1.00 0.00 C ATOM 40 CD ARG A 3 59.339 5.877 -6.723 1.00 0.00 C ATOM 41 NE ARG A 3 59.225 4.521 -7.331 1.00 0.00 N ATOM 42 CZ ARG A 3 60.284 3.930 -7.815 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.496 3.922 -9.103 1.00 0.00 N ATOM 44 NH2 ARG A 3 61.131 3.349 -7.011 1.00 0.00 N ATOM 0 H ARG A 3 58.149 3.583 -2.576 1.00 0.00 H new ATOM 0 HA ARG A 3 60.831 4.389 -3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.916 3.962 -4.866 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.156 5.428 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.159 6.759 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.985 5.302 -5.444 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.351 6.328 -6.626 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.925 6.529 -7.370 1.00 0.00 H new ATOM 0 HE ARG A 3 58.319 4.054 -7.369 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.834 4.377 -9.732 1.00 0.00 H new ATOM 0 HH12 ARG A 3 61.323 3.460 -9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.966 3.356 -6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 3 61.958 2.887 -7.389 1.00 0.00 H new ATOM 58 N LYS A 4 58.902 6.374 -1.501 1.00 0.00 N ATOM 59 CA LYS A 4 58.854 7.632 -0.750 1.00 0.00 C ATOM 60 C LYS A 4 58.247 7.406 0.632 1.00 0.00 C ATOM 61 O LYS A 4 57.335 8.123 1.044 1.00 0.00 O ATOM 62 CB LYS A 4 58.017 8.663 -1.512 1.00 0.00 C ATOM 63 CG LYS A 4 58.467 8.711 -2.973 1.00 0.00 C ATOM 64 CD LYS A 4 57.786 9.887 -3.679 1.00 0.00 C ATOM 65 CE LYS A 4 58.305 9.988 -5.114 1.00 0.00 C ATOM 66 NZ LYS A 4 59.780 10.205 -5.094 1.00 0.00 N ATOM 0 H LYS A 4 58.123 5.742 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 4 59.872 8.004 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.960 8.402 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.128 9.646 -1.054 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.550 8.818 -3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.214 7.776 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.705 9.748 -3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.987 10.814 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.068 9.077 -5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.813 10.810 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 60.077 10.651 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.029 10.824 -4.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.264 9.291 -4.986 1.00 0.00 H new ATOM 80 N ARG A 5 58.763 6.410 1.344 1.00 0.00 N ATOM 81 CA ARG A 5 58.268 6.101 2.682 1.00 0.00 C ATOM 82 C ARG A 5 56.747 5.969 2.678 1.00 0.00 C ATOM 83 O ARG A 5 56.208 4.901 2.387 1.00 0.00 O ATOM 84 CB ARG A 5 58.686 7.201 3.660 1.00 0.00 C ATOM 85 CG ARG A 5 60.201 7.155 3.866 1.00 0.00 C ATOM 86 CD ARG A 5 60.643 8.369 4.685 1.00 0.00 C ATOM 87 NE ARG A 5 59.841 8.441 5.939 1.00 0.00 N ATOM 88 CZ ARG A 5 60.208 9.240 6.904 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.706 8.747 8.005 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.077 10.532 6.767 1.00 0.00 N ATOM 0 H ARG A 5 59.519 5.806 1.021 1.00 0.00 H new ATOM 0 HA ARG A 5 58.700 5.151 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.391 8.177 3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.175 7.068 4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.481 6.235 4.380 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.710 7.149 2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.704 8.294 4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.511 9.281 4.103 1.00 0.00 H new ATOM 0 HE ARG A 5 59.005 7.866 6.043 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.808 7.738 8.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.993 9.371 8.759 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.688 10.917 5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.364 11.156 7.521 1.00 0.00 H new ATOM 104 N LYS A 6 56.058 7.063 3.007 1.00 0.00 N ATOM 105 CA LYS A 6 54.592 7.069 3.045 1.00 0.00 C ATOM 106 C LYS A 6 54.052 8.415 2.576 1.00 0.00 C ATOM 107 O LYS A 6 53.823 9.318 3.382 1.00 0.00 O ATOM 108 CB LYS A 6 54.107 6.797 4.471 1.00 0.00 C ATOM 109 CG LYS A 6 54.835 5.576 5.037 1.00 0.00 C ATOM 110 CD LYS A 6 54.222 5.199 6.388 1.00 0.00 C ATOM 111 CE LYS A 6 55.039 4.072 7.022 1.00 0.00 C ATOM 112 NZ LYS A 6 56.368 4.598 7.442 1.00 0.00 N ATOM 0 H LYS A 6 56.489 7.955 3.251 1.00 0.00 H new ATOM 0 HA LYS A 6 54.226 6.288 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.292 7.667 5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.031 6.625 4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.757 4.739 4.344 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.896 5.794 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.207 6.067 7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.188 4.882 6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.509 3.664 7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.167 3.256 6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.776 3.973 8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.003 4.635 6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.255 5.554 7.834 1.00 0.00 H new ATOM 126 N TRP A 7 53.850 8.543 1.269 1.00 0.00 N ATOM 127 CA TRP A 7 53.336 9.783 0.700 1.00 0.00 C ATOM 128 C TRP A 7 52.999 9.593 -0.775 1.00 0.00 C ATOM 129 O TRP A 7 52.443 10.485 -1.416 1.00 0.00 O ATOM 130 CB TRP A 7 54.375 10.897 0.849 1.00 0.00 C ATOM 131 CG TRP A 7 53.772 12.202 0.433 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.856 12.898 1.147 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.027 12.976 -0.774 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.529 14.052 0.457 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.221 14.151 -0.733 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.871 12.781 -1.897 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.252 15.100 -1.770 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.905 13.733 -2.944 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.095 14.891 -2.879 1.00 0.00 C ATOM 0 H TRP A 7 54.033 7.807 0.587 1.00 0.00 H new ATOM 0 HA TRP A 7 52.429 10.060 1.237 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.716 10.955 1.883 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.250 10.677 0.237 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.447 12.600 2.101 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.858 14.745 0.788 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.492 11.900 -1.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.633 15.984 -1.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.551 13.575 -3.795 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.123 15.615 -3.680 1.00 0.00 H new ATOM 150 N LEU A 8 53.347 8.425 -1.308 1.00 0.00 N ATOM 151 CA LEU A 8 53.083 8.127 -2.713 1.00 0.00 C ATOM 152 C LEU A 8 51.615 8.415 -3.049 1.00 0.00 C ATOM 153 O LEU A 8 51.302 9.414 -3.695 1.00 0.00 O ATOM 154 CB LEU A 8 53.446 6.645 -3.044 1.00 0.00 C ATOM 155 CG LEU A 8 54.444 6.075 -2.003 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.683 5.532 -0.775 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.258 4.934 -2.635 1.00 0.00 C ATOM 0 H LEU A 8 53.809 7.675 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 8 53.712 8.771 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.540 6.038 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.882 6.587 -4.041 1.00 0.00 H new ATOM 0 HG LEU A 8 55.113 6.875 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.395 5.135 -0.052 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.111 6.338 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.004 4.739 -1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.958 4.536 -1.900 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.583 4.142 -2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.811 5.314 -3.494 1.00 0.00 H new ATOM 169 N ARG A 9 50.723 7.532 -2.605 1.00 0.00 N ATOM 170 CA ARG A 9 49.298 7.701 -2.864 1.00 0.00 C ATOM 171 C ARG A 9 48.490 6.640 -2.125 1.00 0.00 C ATOM 172 O ARG A 9 47.336 6.380 -2.461 1.00 0.00 O ATOM 173 CB ARG A 9 49.015 7.629 -4.377 1.00 0.00 C ATOM 174 CG ARG A 9 49.823 6.493 -5.030 1.00 0.00 C ATOM 175 CD ARG A 9 49.419 5.132 -4.441 1.00 0.00 C ATOM 176 NE ARG A 9 49.781 4.054 -5.404 1.00 0.00 N ATOM 177 CZ ARG A 9 49.121 3.930 -6.524 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.565 4.502 -7.609 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.019 3.233 -6.558 1.00 0.00 N ATOM 0 H ARG A 9 50.961 6.698 -2.068 1.00 0.00 H new ATOM 0 HA ARG A 9 48.997 8.683 -2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.950 7.467 -4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.271 8.579 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.655 6.493 -6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.889 6.661 -4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.924 4.970 -3.489 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.348 5.113 -4.241 1.00 0.00 H new ATOM 0 HE ARG A 9 50.544 3.413 -5.188 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.427 5.046 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.050 4.405 -8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.673 2.785 -5.710 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.504 3.136 -7.433 1.00 0.00 H new ATOM 193 N ARG A 10 49.104 6.031 -1.111 1.00 0.00 N ATOM 194 CA ARG A 10 48.427 4.999 -0.322 1.00 0.00 C ATOM 195 C ARG A 10 46.993 5.437 0.001 1.00 0.00 C ATOM 196 O ARG A 10 46.066 5.160 -0.761 1.00 0.00 O ATOM 197 CB ARG A 10 49.219 4.721 0.978 1.00 0.00 C ATOM 198 CG ARG A 10 49.959 5.993 1.426 1.00 0.00 C ATOM 199 CD ARG A 10 50.392 5.861 2.890 1.00 0.00 C ATOM 200 NE ARG A 10 51.308 4.690 3.040 1.00 0.00 N ATOM 201 CZ ARG A 10 50.823 3.492 3.242 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.285 2.477 2.565 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.878 3.312 4.124 1.00 0.00 N ATOM 0 H ARG A 10 50.060 6.231 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 10 48.383 4.078 -0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.540 4.390 1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.933 3.914 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.832 6.157 0.794 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.311 6.861 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.895 6.772 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.517 5.735 3.528 1.00 0.00 H new ATOM 0 HE ARG A 10 52.317 4.826 2.985 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.025 2.617 1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.906 1.543 2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.518 4.105 4.655 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.499 2.378 4.282 1.00 0.00 H new ATOM 217 N ILE A 11 46.822 6.133 1.122 1.00 0.00 N ATOM 218 CA ILE A 11 45.501 6.616 1.520 1.00 0.00 C ATOM 219 C ILE A 11 45.205 7.944 0.829 1.00 0.00 C ATOM 220 O ILE A 11 44.067 8.412 0.822 1.00 0.00 O ATOM 221 CB ILE A 11 45.420 6.824 3.048 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.617 7.675 3.514 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.447 5.461 3.753 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.419 8.124 4.968 1.00 0.00 C ATOM 0 H ILE A 11 47.575 6.374 1.767 1.00 0.00 H new ATOM 0 HA ILE A 11 44.769 5.864 1.225 1.00 0.00 H new ATOM 0 HB ILE A 11 44.492 7.339 3.297 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.538 7.098 3.427 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.725 8.547 2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.390 5.608 4.832 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.597 4.864 3.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.373 4.942 3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.273 8.724 5.283 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.509 8.719 5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.334 7.248 5.611 1.00 0.00 H new ATOM 236 N GLY A 12 46.242 8.542 0.248 1.00 0.00 N ATOM 237 CA GLY A 12 46.088 9.808 -0.440 1.00 0.00 C ATOM 238 C GLY A 12 45.029 9.730 -1.514 1.00 0.00 C ATOM 239 O GLY A 12 44.173 10.606 -1.623 1.00 0.00 O ATOM 0 H GLY A 12 47.191 8.168 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.822 10.584 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.039 10.099 -0.886 1.00 0.00 H new ATOM 243 N LYS A 13 45.066 8.662 -2.300 1.00 0.00 N ATOM 244 CA LYS A 13 44.077 8.470 -3.353 1.00 0.00 C ATOM 245 C LYS A 13 42.674 8.656 -2.779 1.00 0.00 C ATOM 246 O LYS A 13 41.701 8.817 -3.516 1.00 0.00 O ATOM 247 CB LYS A 13 44.221 7.060 -3.950 1.00 0.00 C ATOM 248 CG LYS A 13 43.131 6.798 -5.031 1.00 0.00 C ATOM 249 CD LYS A 13 41.967 5.953 -4.463 1.00 0.00 C ATOM 250 CE LYS A 13 42.384 4.479 -4.287 1.00 0.00 C ATOM 251 NZ LYS A 13 41.163 3.624 -4.288 1.00 0.00 N ATOM 0 H LYS A 13 45.764 7.921 -2.230 1.00 0.00 H new ATOM 0 HA LYS A 13 44.239 9.206 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.211 6.948 -4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.139 6.316 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.746 7.749 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.576 6.282 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.652 6.362 -3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.109 6.014 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.054 4.179 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.931 4.352 -3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.437 2.628 -4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 40.540 3.907 -3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 40.659 3.740 -5.190 1.00 0.00 H new ATOM 265 N GLY A 14 42.591 8.628 -1.446 1.00 0.00 N ATOM 266 CA GLY A 14 41.327 8.790 -0.742 1.00 0.00 C ATOM 267 C GLY A 14 41.156 10.189 -0.176 1.00 0.00 C ATOM 268 O GLY A 14 40.078 10.774 -0.281 1.00 0.00 O ATOM 0 H GLY A 14 43.395 8.493 -0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.504 8.573 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.270 8.063 0.068 1.00 0.00 H new ATOM 272 N VAL A 15 42.220 10.736 0.435 1.00 0.00 N ATOM 273 CA VAL A 15 42.156 12.083 1.025 1.00 0.00 C ATOM 274 C VAL A 15 42.863 13.106 0.133 1.00 0.00 C ATOM 275 O VAL A 15 42.375 14.221 -0.045 1.00 0.00 O ATOM 276 CB VAL A 15 42.791 12.098 2.438 1.00 0.00 C ATOM 277 CG1 VAL A 15 44.201 11.511 2.388 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.851 13.535 2.974 1.00 0.00 C ATOM 0 H VAL A 15 43.124 10.273 0.533 1.00 0.00 H new ATOM 0 HA VAL A 15 41.104 12.355 1.107 1.00 0.00 H new ATOM 0 HB VAL A 15 42.175 11.493 3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 15 44.637 11.527 3.387 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.155 10.483 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 15 44.818 12.104 1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.299 13.534 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.454 14.148 2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 15 41.842 13.944 3.031 1.00 0.00 H new ATOM 288 N LYS A 16 44.008 12.729 -0.430 1.00 0.00 N ATOM 289 CA LYS A 16 44.748 13.642 -1.298 1.00 0.00 C ATOM 290 C LYS A 16 43.832 14.204 -2.381 1.00 0.00 C ATOM 291 O LYS A 16 43.522 15.395 -2.384 1.00 0.00 O ATOM 292 CB LYS A 16 45.937 12.924 -1.952 1.00 0.00 C ATOM 293 CG LYS A 16 46.877 13.959 -2.593 1.00 0.00 C ATOM 294 CD LYS A 16 47.867 13.259 -3.530 1.00 0.00 C ATOM 295 CE LYS A 16 48.641 12.181 -2.766 1.00 0.00 C ATOM 296 NZ LYS A 16 49.013 12.691 -1.416 1.00 0.00 N ATOM 0 H LYS A 16 44.439 11.813 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 16 45.124 14.461 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.477 12.340 -1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.581 12.224 -2.708 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.296 14.695 -3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.419 14.500 -1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.332 12.810 -4.367 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.561 13.988 -3.949 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.033 11.282 -2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.538 11.902 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.843 12.172 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.239 13.704 -1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.217 12.554 -0.761 1.00 0.00 H new ATOM 310 N ILE A 17 43.400 13.343 -3.301 1.00 0.00 N ATOM 311 CA ILE A 17 42.519 13.783 -4.380 1.00 0.00 C ATOM 312 C ILE A 17 41.110 14.039 -3.852 1.00 0.00 C ATOM 313 O ILE A 17 40.166 14.193 -4.628 1.00 0.00 O ATOM 314 CB ILE A 17 42.446 12.731 -5.508 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.965 11.386 -4.940 1.00 0.00 C ATOM 316 CG2 ILE A 17 43.833 12.556 -6.134 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.877 10.344 -6.066 1.00 0.00 C ATOM 0 H ILE A 17 43.641 12.352 -3.322 1.00 0.00 H new ATOM 0 HA ILE A 17 42.936 14.707 -4.781 1.00 0.00 H new ATOM 0 HB ILE A 17 41.742 13.070 -6.268 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.652 11.041 -4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.990 11.508 -4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 17 43.782 11.813 -6.930 1.00 0.00 H new ATOM 0 HG22 ILE A 17 44.169 13.508 -6.546 1.00 0.00 H new ATOM 0 HG23 ILE A 17 44.537 12.222 -5.372 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.536 9.393 -5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.173 10.686 -6.824 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.860 10.212 -6.517 1.00 0.00 H new ATOM 329 N ILE A 18 40.976 14.081 -2.530 1.00 0.00 N ATOM 330 CA ILE A 18 39.677 14.319 -1.909 1.00 0.00 C ATOM 331 C ILE A 18 38.686 13.229 -2.314 1.00 0.00 C ATOM 332 O ILE A 18 38.126 13.262 -3.409 1.00 0.00 O ATOM 333 CB ILE A 18 39.107 15.692 -2.325 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.209 16.755 -2.201 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.928 16.063 -1.417 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.658 18.133 -2.586 1.00 0.00 C ATOM 0 H ILE A 18 41.745 13.954 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 18 39.821 14.305 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 18 38.759 15.643 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.589 16.779 -1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.048 16.497 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.530 17.033 -1.715 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.148 15.307 -1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.267 16.113 -0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.447 18.879 -2.495 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.301 18.107 -3.615 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.834 18.394 -1.922 1.00 0.00 H new ATOM 348 N GLY A 19 38.476 12.267 -1.420 1.00 0.00 N ATOM 349 CA GLY A 19 37.555 11.179 -1.691 1.00 0.00 C ATOM 350 C GLY A 19 36.109 11.628 -1.604 1.00 0.00 C ATOM 351 O GLY A 19 35.503 11.596 -0.533 1.00 0.00 O ATOM 0 H GLY A 19 38.930 12.223 -0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.751 10.776 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.728 10.371 -0.980 1.00 0.00 H new ATOM 355 N GLY A 20 35.556 12.049 -2.738 1.00 0.00 N ATOM 356 CA GLY A 20 34.177 12.506 -2.781 1.00 0.00 C ATOM 357 C GLY A 20 33.241 11.583 -2.024 1.00 0.00 C ATOM 358 O GLY A 20 32.133 11.973 -1.657 1.00 0.00 O ATOM 0 H GLY A 20 36.042 12.082 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.115 13.509 -2.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.852 12.577 -3.819 1.00 0.00 H new ATOM 362 N ALA A 21 33.688 10.355 -1.789 1.00 0.00 N ATOM 363 CA ALA A 21 32.875 9.382 -1.070 1.00 0.00 C ATOM 364 C ALA A 21 32.411 9.959 0.264 1.00 0.00 C ATOM 365 O ALA A 21 31.243 10.315 0.425 1.00 0.00 O ATOM 366 CB ALA A 21 33.677 8.111 -0.834 1.00 0.00 C ATOM 0 H ALA A 21 34.602 10.011 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 21 31.998 9.146 -1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.063 7.388 -0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.980 7.689 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.563 8.344 -0.244 1.00 0.00 H new ATOM 372 N ALA A 22 33.333 10.049 1.220 1.00 0.00 N ATOM 373 CA ALA A 22 33.012 10.586 2.541 1.00 0.00 C ATOM 374 C ALA A 22 33.029 12.111 2.518 1.00 0.00 C ATOM 375 O ALA A 22 32.209 12.760 3.168 1.00 0.00 O ATOM 376 CB ALA A 22 34.019 10.076 3.560 1.00 0.00 C ATOM 0 H ALA A 22 34.304 9.759 1.106 1.00 0.00 H new ATOM 0 HA ALA A 22 32.012 10.253 2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.777 10.478 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.982 8.987 3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.021 10.397 3.274 1.00 0.00 H new ATOM 382 N LEU A 23 33.969 12.677 1.767 1.00 0.00 N ATOM 383 CA LEU A 23 34.086 14.129 1.666 1.00 0.00 C ATOM 384 C LEU A 23 32.961 14.688 0.798 1.00 0.00 C ATOM 385 O LEU A 23 33.198 15.160 -0.315 1.00 0.00 O ATOM 386 CB LEU A 23 35.452 14.505 1.060 1.00 0.00 C ATOM 387 CG LEU A 23 36.599 14.338 2.085 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.606 15.493 3.105 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.470 12.996 2.824 1.00 0.00 C ATOM 0 H LEU A 23 34.657 12.157 1.222 1.00 0.00 H new ATOM 0 HA LEU A 23 34.008 14.559 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.648 13.879 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.423 15.537 0.711 1.00 0.00 H new ATOM 0 HG LEU A 23 37.540 14.356 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.423 15.349 3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.742 16.440 2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.658 15.509 3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.285 12.896 3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.517 12.961 3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.517 12.178 2.105 1.00 0.00 H new ATOM 401 N ASP A 24 31.738 14.634 1.315 1.00 0.00 N ATOM 402 CA ASP A 24 30.583 15.139 0.581 1.00 0.00 C ATOM 403 C ASP A 24 29.349 15.160 1.476 1.00 0.00 C ATOM 404 O ASP A 24 28.503 16.048 1.365 1.00 0.00 O ATOM 405 CB ASP A 24 30.314 14.260 -0.643 1.00 0.00 C ATOM 406 CG ASP A 24 29.248 14.919 -1.520 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.456 14.193 -2.100 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.241 16.136 -1.595 1.00 0.00 O ATOM 0 H ASP A 24 31.521 14.248 2.234 1.00 0.00 H new ATOM 0 HA ASP A 24 30.800 16.156 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.233 14.120 -1.212 1.00 0.00 H new ATOM 0 HB3 ASP A 24 29.980 13.271 -0.328 1.00 0.00 H new ATOM 413 N HIS A 25 29.253 14.177 2.365 1.00 0.00 N ATOM 414 CA HIS A 25 28.119 14.091 3.277 1.00 0.00 C ATOM 415 C HIS A 25 28.120 15.270 4.244 1.00 0.00 C ATOM 416 O HIS A 25 27.285 16.169 4.143 1.00 0.00 O ATOM 417 CB HIS A 25 28.181 12.783 4.067 1.00 0.00 C ATOM 418 CG HIS A 25 28.045 11.619 3.123 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.660 11.779 1.802 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.239 10.270 3.297 1.00 0.00 C ATOM 421 CE1 HIS A 25 27.635 10.559 1.236 1.00 0.00 C ATOM 422 NE2 HIS A 25 27.979 9.604 2.103 1.00 0.00 N ATOM 0 H HIS A 25 29.942 13.433 2.473 1.00 0.00 H new ATOM 0 HA HIS A 25 27.202 14.117 2.689 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.125 12.717 4.608 1.00 0.00 H new ATOM 0 HB3 HIS A 25 27.384 12.757 4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.546 9.799 4.219 1.00 0.00 H new ATOM 0 HE1 HIS A 25 27.369 10.375 0.206 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.039 8.601 1.928 1.00 0.00 H new ATOM 430 N LEU A 26 29.063 15.259 5.179 1.00 0.00 N ATOM 431 CA LEU A 26 29.168 16.331 6.162 1.00 0.00 C ATOM 432 C LEU A 26 27.824 16.533 6.861 1.00 0.00 C ATOM 433 O LEU A 26 27.518 17.627 7.336 1.00 0.00 O ATOM 434 CB LEU A 26 29.599 17.639 5.471 1.00 0.00 C ATOM 435 CG LEU A 26 31.102 17.621 5.114 1.00 0.00 C ATOM 436 CD1 LEU A 26 31.978 17.797 6.374 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.463 16.307 4.403 1.00 0.00 C ATOM 0 H LEU A 26 29.763 14.523 5.277 1.00 0.00 H new ATOM 0 HA LEU A 26 29.918 16.057 6.904 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.010 17.784 4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.390 18.484 6.126 1.00 0.00 H new ATOM 0 HG LEU A 26 31.298 18.458 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.030 17.780 6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 26 31.745 18.750 6.849 1.00 0.00 H new ATOM 0 HD13 LEU A 26 31.777 16.985 7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 26 32.525 16.306 4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.242 15.465 5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.878 16.216 3.488 1.00 0.00 H new TER 449 LEU A 26