USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ -165:sc= -2.4 (180deg=-2.87) 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+ -152:sc= -0.167 (180deg=-0.957) USER MOD Single : A 25 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 60.285 0.366 -5.556 1.00 0.00 N ATOM 2 CA GLY A 1 59.177 0.369 -4.619 1.00 0.00 C ATOM 3 C GLY A 1 59.147 1.632 -3.782 1.00 0.00 C ATOM 4 O GLY A 1 58.200 2.415 -3.855 1.00 0.00 O ATOM 0 H1 GLY A 1 60.270 -0.515 -6.109 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.199 1.180 -6.198 1.00 0.00 H new ATOM 0 H3 GLY A 1 61.182 0.431 -5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 58.239 0.274 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 1 59.253 -0.499 -3.964 1.00 0.00 H new ATOM 10 N ARG A 2 60.192 1.832 -2.985 1.00 0.00 N ATOM 11 CA ARG A 2 60.277 3.014 -2.134 1.00 0.00 C ATOM 12 C ARG A 2 60.549 4.256 -2.981 1.00 0.00 C ATOM 13 O ARG A 2 61.652 4.801 -2.969 1.00 0.00 O ATOM 14 CB ARG A 2 61.389 2.833 -1.089 1.00 0.00 C ATOM 15 CG ARG A 2 62.632 2.227 -1.751 1.00 0.00 C ATOM 16 CD ARG A 2 63.833 2.342 -0.807 1.00 0.00 C ATOM 17 NE ARG A 2 64.932 1.462 -1.294 1.00 0.00 N ATOM 18 CZ ARG A 2 65.957 1.211 -0.526 1.00 0.00 C ATOM 19 NH1 ARG A 2 66.760 2.177 -0.174 1.00 0.00 N ATOM 20 NH2 ARG A 2 66.177 -0.005 -0.108 1.00 0.00 N ATOM 0 H ARG A 2 60.986 1.196 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 2 59.326 3.144 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.638 3.794 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 2 61.042 2.185 -0.284 1.00 0.00 H new ATOM 0 HG2 ARG A 2 62.450 1.181 -1.997 1.00 0.00 H new ATOM 0 HG3 ARG A 2 62.844 2.742 -2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 2 64.174 3.376 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 63.544 2.055 0.204 1.00 0.00 H new ATOM 0 HE ARG A 2 64.883 1.055 -2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 2 66.587 3.128 -0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 2 67.561 1.981 0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 2 65.548 -0.760 -0.381 1.00 0.00 H new ATOM 0 HH22 ARG A 2 66.978 -0.201 0.492 1.00 0.00 H new ATOM 34 N ARG A 3 59.532 4.693 -3.717 1.00 0.00 N ATOM 35 CA ARG A 3 59.664 5.867 -4.572 1.00 0.00 C ATOM 36 C ARG A 3 59.843 7.129 -3.732 1.00 0.00 C ATOM 37 O ARG A 3 60.649 7.996 -4.065 1.00 0.00 O ATOM 38 CB ARG A 3 58.421 6.010 -5.453 1.00 0.00 C ATOM 39 CG ARG A 3 58.673 7.064 -6.533 1.00 0.00 C ATOM 40 CD ARG A 3 57.446 7.165 -7.442 1.00 0.00 C ATOM 41 NE ARG A 3 57.108 5.815 -7.973 1.00 0.00 N ATOM 42 CZ ARG A 3 57.899 5.235 -8.834 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.924 3.933 -8.924 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.666 5.956 -9.606 1.00 0.00 N ATOM 0 H ARG A 3 58.612 4.254 -3.739 1.00 0.00 H new ATOM 0 HA ARG A 3 60.545 5.738 -5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.179 5.053 -5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.563 6.297 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.878 8.030 -6.072 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.552 6.797 -7.119 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.601 7.571 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.645 7.852 -8.265 1.00 0.00 H new ATOM 0 HE ARG A 3 56.258 5.344 -7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.325 3.369 -8.321 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.542 3.480 -9.597 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.647 6.973 -9.537 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.284 5.502 -10.279 1.00 0.00 H new ATOM 58 N LYS A 4 59.083 7.224 -2.644 1.00 0.00 N ATOM 59 CA LYS A 4 59.162 8.388 -1.764 1.00 0.00 C ATOM 60 C LYS A 4 58.574 8.062 -0.393 1.00 0.00 C ATOM 61 O LYS A 4 57.743 8.805 0.128 1.00 0.00 O ATOM 62 CB LYS A 4 58.410 9.573 -2.382 1.00 0.00 C ATOM 63 CG LYS A 4 56.964 9.172 -2.712 1.00 0.00 C ATOM 64 CD LYS A 4 56.331 10.218 -3.639 1.00 0.00 C ATOM 65 CE LYS A 4 56.399 11.604 -2.990 1.00 0.00 C ATOM 66 NZ LYS A 4 56.043 11.501 -1.547 1.00 0.00 N ATOM 0 H LYS A 4 58.410 6.515 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 4 60.212 8.656 -1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.412 10.415 -1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.919 9.903 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 4 56.949 8.193 -3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.382 9.087 -1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.852 10.230 -4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.293 9.954 -3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.401 12.018 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.716 12.287 -3.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.842 12.449 -1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.201 10.900 -1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.837 11.082 -1.023 1.00 0.00 H new ATOM 80 N ARG A 5 59.014 6.948 0.184 1.00 0.00 N ATOM 81 CA ARG A 5 58.523 6.536 1.494 1.00 0.00 C ATOM 82 C ARG A 5 57.003 6.426 1.479 1.00 0.00 C ATOM 83 O ARG A 5 56.388 6.364 0.416 1.00 0.00 O ATOM 84 CB ARG A 5 58.963 7.543 2.559 1.00 0.00 C ATOM 85 CG ARG A 5 60.481 7.719 2.497 1.00 0.00 C ATOM 86 CD ARG A 5 60.933 8.689 3.593 1.00 0.00 C ATOM 87 NE ARG A 5 62.343 9.099 3.340 1.00 0.00 N ATOM 88 CZ ARG A 5 62.625 9.880 2.333 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.640 9.607 1.560 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.892 10.934 2.100 1.00 0.00 N ATOM 0 H ARG A 5 59.703 6.320 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 5 58.943 5.559 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.468 8.500 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.666 7.195 3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.974 6.755 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.773 8.099 1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.285 9.565 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.850 8.214 4.571 1.00 0.00 H new ATOM 0 HE ARG A 5 63.088 8.769 3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.213 8.783 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.860 10.217 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.099 11.147 2.705 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.112 11.545 1.313 1.00 0.00 H new ATOM 104 N LYS A 6 56.407 6.391 2.663 1.00 0.00 N ATOM 105 CA LYS A 6 54.958 6.274 2.780 1.00 0.00 C ATOM 106 C LYS A 6 54.271 7.589 2.422 1.00 0.00 C ATOM 107 O LYS A 6 53.864 8.348 3.302 1.00 0.00 O ATOM 108 CB LYS A 6 54.590 5.864 4.209 1.00 0.00 C ATOM 109 CG LYS A 6 55.271 4.530 4.541 1.00 0.00 C ATOM 110 CD LYS A 6 55.161 4.241 6.041 1.00 0.00 C ATOM 111 CE LYS A 6 56.067 3.059 6.392 1.00 0.00 C ATOM 112 NZ LYS A 6 55.934 2.743 7.843 1.00 0.00 N ATOM 0 H LYS A 6 56.901 6.442 3.554 1.00 0.00 H new ATOM 0 HA LYS A 6 54.615 5.511 2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.906 6.633 4.914 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.509 5.768 4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.806 3.724 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.320 4.565 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.451 5.121 6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.128 4.014 6.305 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.796 2.189 5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.104 3.299 6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.550 1.940 8.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.213 3.572 8.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.946 2.497 8.056 1.00 0.00 H new ATOM 126 N TRP A 7 54.140 7.845 1.123 1.00 0.00 N ATOM 127 CA TRP A 7 53.494 9.066 0.647 1.00 0.00 C ATOM 128 C TRP A 7 53.045 8.893 -0.803 1.00 0.00 C ATOM 129 O TRP A 7 52.498 9.818 -1.406 1.00 0.00 O ATOM 130 CB TRP A 7 54.463 10.254 0.753 1.00 0.00 C ATOM 131 CG TRP A 7 54.610 10.668 2.185 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.629 10.305 2.998 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.733 11.517 2.980 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.434 10.872 4.246 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.281 11.629 4.290 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.519 12.197 2.700 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.650 12.391 5.289 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.880 12.965 3.703 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.446 13.061 4.995 1.00 0.00 C ATOM 0 H TRP A 7 54.471 7.226 0.383 1.00 0.00 H new ATOM 0 HA TRP A 7 52.621 9.263 1.269 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.435 9.979 0.344 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.093 11.090 0.160 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.460 9.675 2.718 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.066 10.746 5.037 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.080 12.128 1.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.085 12.462 6.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.957 13.479 3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.955 13.648 5.757 1.00 0.00 H new ATOM 150 N LEU A 8 53.272 7.705 -1.357 1.00 0.00 N ATOM 151 CA LEU A 8 52.875 7.431 -2.737 1.00 0.00 C ATOM 152 C LEU A 8 51.408 7.811 -2.945 1.00 0.00 C ATOM 153 O LEU A 8 51.101 8.926 -3.367 1.00 0.00 O ATOM 154 CB LEU A 8 53.094 5.935 -3.076 1.00 0.00 C ATOM 155 CG LEU A 8 52.774 5.032 -1.841 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.038 3.759 -2.286 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.075 4.627 -1.125 1.00 0.00 C ATOM 0 H LEU A 8 53.723 6.925 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 8 53.494 8.031 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.458 5.651 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.125 5.776 -3.390 1.00 0.00 H new ATOM 0 HG LEU A 8 52.141 5.601 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 8 51.822 3.140 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.104 4.032 -2.778 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.665 3.201 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.837 3.998 -0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.713 4.074 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.597 5.522 -0.786 1.00 0.00 H new ATOM 169 N ARG A 9 50.508 6.878 -2.643 1.00 0.00 N ATOM 170 CA ARG A 9 49.079 7.126 -2.799 1.00 0.00 C ATOM 171 C ARG A 9 48.276 6.130 -1.968 1.00 0.00 C ATOM 172 O ARG A 9 47.109 5.863 -2.255 1.00 0.00 O ATOM 173 CB ARG A 9 48.691 7.020 -4.289 1.00 0.00 C ATOM 174 CG ARG A 9 47.382 7.795 -4.572 1.00 0.00 C ATOM 175 CD ARG A 9 47.680 9.275 -4.863 1.00 0.00 C ATOM 176 NE ARG A 9 48.605 9.378 -6.028 1.00 0.00 N ATOM 177 CZ ARG A 9 48.248 8.903 -7.189 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.038 8.085 -7.830 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.101 9.245 -7.710 1.00 0.00 N ATOM 0 H ARG A 9 50.742 5.950 -2.291 1.00 0.00 H new ATOM 0 HA ARG A 9 48.851 8.132 -2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.495 7.417 -4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.565 5.973 -4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 9 46.866 7.349 -5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.713 7.715 -3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.753 9.809 -5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.127 9.746 -3.987 1.00 0.00 H new ATOM 0 HE ARG A 9 49.517 9.820 -5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.934 7.818 -7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.759 7.713 -8.738 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.484 9.884 -7.209 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.822 8.873 -8.618 1.00 0.00 H new ATOM 193 N ARG A 10 48.909 5.592 -0.929 1.00 0.00 N ATOM 194 CA ARG A 10 48.243 4.634 -0.050 1.00 0.00 C ATOM 195 C ARG A 10 46.878 5.182 0.377 1.00 0.00 C ATOM 196 O ARG A 10 45.870 4.945 -0.288 1.00 0.00 O ATOM 197 CB ARG A 10 49.128 4.346 1.188 1.00 0.00 C ATOM 198 CG ARG A 10 49.973 5.587 1.531 1.00 0.00 C ATOM 199 CD ARG A 10 50.524 5.470 2.957 1.00 0.00 C ATOM 200 NE ARG A 10 51.234 6.732 3.321 1.00 0.00 N ATOM 201 CZ ARG A 10 50.554 7.788 3.680 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.173 8.835 4.150 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.254 7.794 3.571 1.00 0.00 N ATOM 0 H ARG A 10 49.875 5.801 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 10 48.089 3.699 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.502 4.076 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.780 3.495 0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.795 5.684 0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.365 6.487 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.711 5.282 3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.207 4.623 3.026 1.00 0.00 H new ATOM 0 HE ARG A 10 52.253 6.770 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.189 8.830 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.641 9.659 4.430 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.769 6.974 3.206 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.723 8.618 3.851 1.00 0.00 H new ATOM 217 N ILE A 11 46.858 5.924 1.482 1.00 0.00 N ATOM 218 CA ILE A 11 45.615 6.512 1.977 1.00 0.00 C ATOM 219 C ILE A 11 45.280 7.754 1.150 1.00 0.00 C ATOM 220 O ILE A 11 44.132 8.197 1.121 1.00 0.00 O ATOM 221 CB ILE A 11 45.751 6.882 3.491 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.482 5.634 4.373 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.798 8.032 3.885 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.972 5.393 4.584 1.00 0.00 C ATOM 0 H ILE A 11 47.681 6.131 2.048 1.00 0.00 H new ATOM 0 HA ILE A 11 44.808 5.786 1.878 1.00 0.00 H new ATOM 0 HB ILE A 11 46.771 7.227 3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.928 4.756 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.968 5.761 5.340 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.922 8.260 4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.032 8.917 3.293 1.00 0.00 H new ATOM 0 HG23 ILE A 11 43.767 7.731 3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.828 4.510 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.530 6.260 5.076 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.490 5.239 3.619 1.00 0.00 H new ATOM 236 N GLY A 12 46.284 8.304 0.476 1.00 0.00 N ATOM 237 CA GLY A 12 46.065 9.476 -0.347 1.00 0.00 C ATOM 238 C GLY A 12 45.015 9.206 -1.399 1.00 0.00 C ATOM 239 O GLY A 12 44.176 10.056 -1.690 1.00 0.00 O ATOM 0 H GLY A 12 47.244 7.959 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.752 10.312 0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.999 9.769 -0.826 1.00 0.00 H new ATOM 243 N LYS A 13 45.041 8.000 -1.955 1.00 0.00 N ATOM 244 CA LYS A 13 44.058 7.619 -2.960 1.00 0.00 C ATOM 245 C LYS A 13 42.657 7.911 -2.433 1.00 0.00 C ATOM 246 O LYS A 13 41.691 7.972 -3.192 1.00 0.00 O ATOM 247 CB LYS A 13 44.190 6.126 -3.274 1.00 0.00 C ATOM 248 CG LYS A 13 43.105 5.707 -4.270 1.00 0.00 C ATOM 249 CD LYS A 13 43.410 4.305 -4.810 1.00 0.00 C ATOM 250 CE LYS A 13 43.557 3.310 -3.649 1.00 0.00 C ATOM 251 NZ LYS A 13 43.380 1.923 -4.163 1.00 0.00 N ATOM 0 H LYS A 13 45.724 7.277 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 13 44.231 8.192 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.177 5.918 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.100 5.543 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.129 5.715 -3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.058 6.421 -5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.610 3.982 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.327 4.326 -5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.538 3.416 -3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.816 3.522 -2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.479 1.247 -3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.434 1.827 -4.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.103 1.725 -4.884 1.00 0.00 H new ATOM 265 N GLY A 14 42.568 8.090 -1.114 1.00 0.00 N ATOM 266 CA GLY A 14 41.304 8.378 -0.452 1.00 0.00 C ATOM 267 C GLY A 14 41.122 9.860 -0.189 1.00 0.00 C ATOM 268 O GLY A 14 40.057 10.416 -0.462 1.00 0.00 O ATOM 0 H GLY A 14 43.367 8.039 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.482 8.016 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.258 7.834 0.492 1.00 0.00 H new ATOM 272 N VAL A 15 42.160 10.512 0.352 1.00 0.00 N ATOM 273 CA VAL A 15 42.087 11.951 0.654 1.00 0.00 C ATOM 274 C VAL A 15 42.812 12.775 -0.410 1.00 0.00 C ATOM 275 O VAL A 15 42.312 13.812 -0.844 1.00 0.00 O ATOM 276 CB VAL A 15 42.701 12.267 2.036 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.805 11.692 3.134 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.097 11.646 2.151 1.00 0.00 C ATOM 0 H VAL A 15 43.051 10.074 0.588 1.00 0.00 H new ATOM 0 HA VAL A 15 41.031 12.219 0.662 1.00 0.00 H new ATOM 0 HB VAL A 15 42.780 13.348 2.147 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.237 11.914 4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.813 12.139 3.066 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.725 10.612 3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.518 11.876 3.130 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.025 10.565 2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.742 12.054 1.373 1.00 0.00 H new ATOM 288 N LYS A 16 43.986 12.313 -0.829 1.00 0.00 N ATOM 289 CA LYS A 16 44.753 13.030 -1.844 1.00 0.00 C ATOM 290 C LYS A 16 43.963 13.101 -3.148 1.00 0.00 C ATOM 291 O LYS A 16 44.100 14.055 -3.914 1.00 0.00 O ATOM 292 CB LYS A 16 46.098 12.330 -2.085 1.00 0.00 C ATOM 293 CG LYS A 16 47.036 13.229 -2.926 1.00 0.00 C ATOM 294 CD LYS A 16 47.766 14.246 -2.034 1.00 0.00 C ATOM 295 CE LYS A 16 48.833 14.968 -2.860 1.00 0.00 C ATOM 296 NZ LYS A 16 49.839 13.981 -3.344 1.00 0.00 N ATOM 0 H LYS A 16 44.423 11.457 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 16 44.941 14.043 -1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.569 12.096 -1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.934 11.383 -2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.764 12.611 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.458 13.755 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.056 14.966 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.227 13.739 -1.186 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.371 15.477 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.320 15.733 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.756 14.454 -3.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.938 13.216 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.526 13.583 -4.252 1.00 0.00 H new ATOM 310 N ILE A 17 43.131 12.093 -3.390 1.00 0.00 N ATOM 311 CA ILE A 17 42.318 12.062 -4.601 1.00 0.00 C ATOM 312 C ILE A 17 41.357 13.252 -4.618 1.00 0.00 C ATOM 313 O ILE A 17 40.589 13.430 -5.561 1.00 0.00 O ATOM 314 CB ILE A 17 41.511 10.742 -4.679 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.785 10.636 -6.043 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.493 10.700 -3.529 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.404 9.179 -6.330 1.00 0.00 C ATOM 0 H ILE A 17 43.002 11.293 -2.770 1.00 0.00 H new ATOM 0 HA ILE A 17 42.982 12.121 -5.463 1.00 0.00 H new ATOM 0 HB ILE A 17 42.193 9.897 -4.588 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.890 11.259 -6.036 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.430 11.014 -6.836 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.923 9.772 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.019 10.750 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.814 11.548 -3.613 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.894 9.119 -7.292 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.305 8.566 -6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.741 8.815 -5.545 1.00 0.00 H new ATOM 329 N ILE A 18 41.415 14.062 -3.562 1.00 0.00 N ATOM 330 CA ILE A 18 40.553 15.235 -3.445 1.00 0.00 C ATOM 331 C ILE A 18 39.091 14.810 -3.347 1.00 0.00 C ATOM 332 O ILE A 18 38.330 14.933 -4.307 1.00 0.00 O ATOM 333 CB ILE A 18 40.723 16.191 -4.649 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.220 16.396 -4.928 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.069 17.544 -4.331 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.414 17.433 -6.043 1.00 0.00 C ATOM 0 H ILE A 18 42.050 13.927 -2.776 1.00 0.00 H new ATOM 0 HA ILE A 18 40.847 15.764 -2.539 1.00 0.00 H new ATOM 0 HB ILE A 18 40.244 15.758 -5.527 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.724 16.728 -4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.676 15.450 -5.218 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.190 18.215 -5.181 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.007 17.397 -4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.545 17.981 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.479 17.570 -6.232 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.926 17.084 -6.953 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.975 18.383 -5.737 1.00 0.00 H new ATOM 348 N GLY A 19 38.712 14.307 -2.176 1.00 0.00 N ATOM 349 CA GLY A 19 37.348 13.864 -1.950 1.00 0.00 C ATOM 350 C GLY A 19 37.065 13.655 -0.475 1.00 0.00 C ATOM 351 O GLY A 19 36.285 12.780 -0.100 1.00 0.00 O ATOM 0 H GLY A 19 39.332 14.198 -1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.654 14.602 -2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.173 12.933 -2.490 1.00 0.00 H new ATOM 355 N GLY A 20 37.705 14.466 0.364 1.00 0.00 N ATOM 356 CA GLY A 20 37.520 14.368 1.801 1.00 0.00 C ATOM 357 C GLY A 20 37.990 15.621 2.515 1.00 0.00 C ATOM 358 O GLY A 20 37.339 16.098 3.445 1.00 0.00 O ATOM 0 H GLY A 20 38.354 15.196 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.466 14.198 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.068 13.506 2.180 1.00 0.00 H new ATOM 362 N ALA A 21 39.124 16.157 2.074 1.00 0.00 N ATOM 363 CA ALA A 21 39.669 17.366 2.681 1.00 0.00 C ATOM 364 C ALA A 21 38.629 18.481 2.664 1.00 0.00 C ATOM 365 O ALA A 21 38.148 18.911 3.712 1.00 0.00 O ATOM 366 CB ALA A 21 40.915 17.806 1.928 1.00 0.00 C ATOM 0 H ALA A 21 39.678 15.778 1.306 1.00 0.00 H new ATOM 0 HA ALA A 21 39.934 17.151 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 21 41.317 18.709 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.663 17.014 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.659 18.010 0.888 1.00 0.00 H new ATOM 372 N ALA A 22 38.284 18.942 1.464 1.00 0.00 N ATOM 373 CA ALA A 22 37.294 20.006 1.313 1.00 0.00 C ATOM 374 C ALA A 22 35.884 19.439 1.436 1.00 0.00 C ATOM 375 O ALA A 22 34.982 20.094 1.960 1.00 0.00 O ATOM 376 CB ALA A 22 37.465 20.676 -0.041 1.00 0.00 C ATOM 0 H ALA A 22 38.673 18.598 0.586 1.00 0.00 H new ATOM 0 HA ALA A 22 37.445 20.743 2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.725 21.469 -0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 22 38.466 21.101 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.326 19.939 -0.832 1.00 0.00 H new ATOM 382 N LEU A 23 35.702 18.212 0.949 1.00 0.00 N ATOM 383 CA LEU A 23 34.398 17.554 1.005 1.00 0.00 C ATOM 384 C LEU A 23 34.161 16.995 2.410 1.00 0.00 C ATOM 385 O LEU A 23 34.276 15.792 2.648 1.00 0.00 O ATOM 386 CB LEU A 23 34.347 16.429 -0.056 1.00 0.00 C ATOM 387 CG LEU A 23 32.901 16.152 -0.535 1.00 0.00 C ATOM 388 CD1 LEU A 23 31.978 15.902 0.667 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.359 17.331 -1.386 1.00 0.00 C ATOM 0 H LEU A 23 36.438 17.656 0.513 1.00 0.00 H new ATOM 0 HA LEU A 23 33.609 18.274 0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.965 16.707 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.772 15.516 0.362 1.00 0.00 H new ATOM 0 HG LEU A 23 32.920 15.259 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.965 15.709 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 23 32.337 15.040 1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 23 31.976 16.780 1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.342 17.109 -1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.359 18.242 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.995 17.471 -2.260 1.00 0.00 H new ATOM 401 N ASP A 24 33.834 17.886 3.338 1.00 0.00 N ATOM 402 CA ASP A 24 33.584 17.491 4.719 1.00 0.00 C ATOM 403 C ASP A 24 33.048 18.676 5.511 1.00 0.00 C ATOM 404 O ASP A 24 32.268 18.511 6.449 1.00 0.00 O ATOM 405 CB ASP A 24 34.877 16.987 5.366 1.00 0.00 C ATOM 406 CG ASP A 24 34.568 16.424 6.754 1.00 0.00 C ATOM 407 OD1 ASP A 24 35.011 15.322 7.037 1.00 0.00 O ATOM 408 OD2 ASP A 24 33.894 17.102 7.511 1.00 0.00 O ATOM 0 H ASP A 24 33.736 18.886 3.160 1.00 0.00 H new ATOM 0 HA ASP A 24 32.845 16.690 4.724 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.332 16.217 4.743 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.598 17.801 5.444 1.00 0.00 H new ATOM 413 N HIS A 25 33.476 19.874 5.123 1.00 0.00 N ATOM 414 CA HIS A 25 33.038 21.094 5.797 1.00 0.00 C ATOM 415 C HIS A 25 31.646 21.501 5.322 1.00 0.00 C ATOM 416 O HIS A 25 31.470 22.561 4.721 1.00 0.00 O ATOM 417 CB HIS A 25 34.029 22.226 5.516 1.00 0.00 C ATOM 418 CG HIS A 25 35.431 21.731 5.737 1.00 0.00 C ATOM 419 ND1 HIS A 25 35.726 20.736 6.655 1.00 0.00 N ATOM 420 CD2 HIS A 25 36.629 22.081 5.165 1.00 0.00 C ATOM 421 CE1 HIS A 25 37.054 20.524 6.611 1.00 0.00 C ATOM 422 NE2 HIS A 25 37.652 21.319 5.719 1.00 0.00 N ATOM 0 H HIS A 25 34.123 20.027 4.349 1.00 0.00 H new ATOM 0 HA HIS A 25 32.999 20.902 6.869 1.00 0.00 H new ATOM 0 HB2 HIS A 25 33.914 22.579 4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.824 23.074 6.170 1.00 0.00 H new ATOM 0 HD2 HIS A 25 36.757 22.834 4.401 1.00 0.00 H new ATOM 0 HE1 HIS A 25 37.573 19.800 7.222 1.00 0.00 H new ATOM 0 HE2 HIS A 25 38.646 21.359 5.493 1.00 0.00 H new ATOM 430 N LEU A 26 30.661 20.652 5.594 1.00 0.00 N ATOM 431 CA LEU A 26 29.286 20.934 5.190 1.00 0.00 C ATOM 432 C LEU A 26 28.679 22.016 6.081 1.00 0.00 C ATOM 433 O LEU A 26 28.588 21.853 7.298 1.00 0.00 O ATOM 434 CB LEU A 26 28.443 19.655 5.276 1.00 0.00 C ATOM 435 CG LEU A 26 29.231 18.470 4.706 1.00 0.00 C ATOM 436 CD1 LEU A 26 28.345 17.222 4.718 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.669 18.777 3.266 1.00 0.00 C ATOM 0 H LEU A 26 30.786 19.769 6.089 1.00 0.00 H new ATOM 0 HA LEU A 26 29.292 21.292 4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.172 19.457 6.313 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.513 19.784 4.722 1.00 0.00 H new ATOM 0 HG LEU A 26 30.117 18.297 5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.902 16.377 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.042 17.001 5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.459 17.399 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.228 17.931 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.789 18.954 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.301 19.665 3.259 1.00 0.00 H new TER 449 LEU A 26