USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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+ -117:sc= 0.0832 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.154 -8.038 -2.676 1.00 0.00 N ATOM 2 CA GLY A 1 -15.362 -8.688 -1.646 1.00 0.00 C ATOM 3 C GLY A 1 -15.008 -7.706 -0.526 1.00 0.00 C ATOM 4 O GLY A 1 -15.075 -6.492 -0.716 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.092 -8.484 -2.726 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.262 -7.030 -2.446 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.675 -8.134 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.916 -9.531 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.449 -9.090 -2.084 1.00 0.00 H new ATOM 8 N LEU A 2 -14.639 -8.268 0.615 1.00 0.00 N ATOM 9 CA LEU A 2 -14.310 -7.458 1.777 1.00 0.00 C ATOM 10 C LEU A 2 -12.995 -6.719 1.522 1.00 0.00 C ATOM 11 O LEU A 2 -12.793 -5.614 2.022 1.00 0.00 O ATOM 12 CB LEU A 2 -14.298 -8.318 3.042 1.00 0.00 C ATOM 13 CG LEU A 2 -13.964 -7.588 4.345 1.00 0.00 C ATOM 14 CD1 LEU A 2 -15.043 -6.560 4.689 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.733 -8.581 5.486 1.00 0.00 C ATOM 0 H LEU A 2 -14.560 -9.274 0.761 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.075 -6.699 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.277 -8.784 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.576 -9.123 2.904 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.032 -7.041 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.782 -6.055 5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.116 -5.826 3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.002 -7.065 4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.497 -8.036 6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.634 -9.175 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.903 -9.240 5.232 1.00 0.00 H new ATOM 27 N PHE A 3 -12.135 -7.359 0.744 1.00 0.00 N ATOM 28 CA PHE A 3 -10.855 -6.765 0.396 1.00 0.00 C ATOM 29 C PHE A 3 -11.048 -5.396 -0.260 1.00 0.00 C ATOM 30 O PHE A 3 -10.274 -4.471 -0.014 1.00 0.00 O ATOM 31 CB PHE A 3 -10.182 -7.706 -0.604 1.00 0.00 C ATOM 32 CG PHE A 3 -8.826 -7.210 -1.110 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.766 -7.143 -0.261 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.681 -6.835 -2.410 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.507 -6.682 -0.730 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.422 -6.374 -2.879 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.362 -6.308 -2.030 1.00 0.00 C ATOM 0 H PHE A 3 -12.299 -8.283 0.345 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.252 -6.627 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.049 -8.682 -0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.846 -7.849 -1.456 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.881 -7.441 0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.523 -6.888 -3.085 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.666 -6.628 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.307 -6.076 -3.911 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.405 -5.959 -2.388 1.00 0.00 H new ATOM 47 N GLY A 4 -12.083 -5.309 -1.083 1.00 0.00 N ATOM 48 CA GLY A 4 -12.376 -4.074 -1.790 1.00 0.00 C ATOM 49 C GLY A 4 -12.678 -2.940 -0.809 1.00 0.00 C ATOM 50 O GLY A 4 -12.263 -1.802 -1.023 1.00 0.00 O ATOM 0 H GLY A 4 -12.729 -6.074 -1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.528 -3.800 -2.418 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.229 -4.223 -2.453 1.00 0.00 H new ATOM 54 N LYS A 5 -13.399 -3.289 0.247 1.00 0.00 N ATOM 55 CA LYS A 5 -13.791 -2.308 1.244 1.00 0.00 C ATOM 56 C LYS A 5 -12.565 -1.904 2.065 1.00 0.00 C ATOM 57 O LYS A 5 -12.270 -0.717 2.205 1.00 0.00 O ATOM 58 CB LYS A 5 -14.950 -2.838 2.090 1.00 0.00 C ATOM 59 CG LYS A 5 -16.220 -2.986 1.248 1.00 0.00 C ATOM 60 CD LYS A 5 -17.343 -3.635 2.060 1.00 0.00 C ATOM 61 CE LYS A 5 -18.645 -3.676 1.258 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.724 -4.306 2.053 1.00 0.00 N ATOM 0 H LYS A 5 -13.722 -4.238 0.433 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.165 -1.404 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.680 -3.802 2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.138 -2.159 2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.542 -2.007 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.008 -3.590 0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.054 -4.647 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.498 -3.077 2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.937 -2.665 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.493 -4.234 0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.601 -4.326 1.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.450 -5.278 2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.880 -3.757 2.923 1.00 0.00 H new ATOM 76 N LEU A 6 -11.884 -2.913 2.587 1.00 0.00 N ATOM 77 CA LEU A 6 -10.647 -2.684 3.315 1.00 0.00 C ATOM 78 C LEU A 6 -9.775 -1.700 2.533 1.00 0.00 C ATOM 79 O LEU A 6 -9.262 -0.734 3.097 1.00 0.00 O ATOM 80 CB LEU A 6 -9.953 -4.012 3.624 1.00 0.00 C ATOM 81 CG LEU A 6 -10.623 -4.890 4.681 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.108 -6.329 4.605 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.453 -4.294 6.079 1.00 0.00 C ATOM 0 H LEU A 6 -12.165 -3.891 2.521 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.853 -2.227 4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.879 -4.584 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.935 -3.800 3.949 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.692 -4.919 4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.601 -6.932 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.325 -6.741 3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.031 -6.339 4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.939 -4.939 6.811 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.392 -4.214 6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.907 -3.303 6.110 1.00 0.00 H new ATOM 95 N ILE A 7 -9.632 -1.980 1.246 1.00 0.00 N ATOM 96 CA ILE A 7 -8.725 -1.212 0.410 1.00 0.00 C ATOM 97 C ILE A 7 -9.252 0.218 0.271 1.00 0.00 C ATOM 98 O ILE A 7 -8.502 1.178 0.438 1.00 0.00 O ATOM 99 CB ILE A 7 -8.503 -1.918 -0.929 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.582 -3.129 -0.765 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.983 -0.942 -1.986 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.113 -2.699 -0.736 1.00 0.00 C ATOM 0 H ILE A 7 -10.129 -2.728 0.762 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.742 -1.146 0.876 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.465 -2.290 -1.281 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.829 -3.656 0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.744 -3.828 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.834 -1.471 -2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.708 -0.141 -2.130 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.035 -0.518 -1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.479 -3.578 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.863 -2.193 -1.669 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.949 -2.019 0.100 1.00 0.00 H new ATOM 114 N LYS A 8 -10.538 0.313 -0.034 1.00 0.00 N ATOM 115 CA LYS A 8 -11.206 1.603 -0.066 1.00 0.00 C ATOM 116 C LYS A 8 -10.813 2.406 1.176 1.00 0.00 C ATOM 117 O LYS A 8 -10.450 3.577 1.073 1.00 0.00 O ATOM 118 CB LYS A 8 -12.716 1.421 -0.227 1.00 0.00 C ATOM 119 CG LYS A 8 -13.409 2.765 -0.457 1.00 0.00 C ATOM 120 CD LYS A 8 -13.260 3.219 -1.910 1.00 0.00 C ATOM 121 CE LYS A 8 -14.077 4.485 -2.176 1.00 0.00 C ATOM 122 NZ LYS A 8 -13.901 4.929 -3.577 1.00 0.00 N ATOM 0 H LYS A 8 -11.135 -0.482 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.883 2.178 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.918 0.755 -1.066 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.125 0.944 0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.466 2.680 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.982 3.516 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.209 3.407 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.588 2.423 -2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.132 4.293 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.764 5.277 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.462 5.789 -3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.896 5.132 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.221 4.178 -4.222 1.00 0.00 H new ATOM 136 N LYS A 9 -10.899 1.745 2.321 1.00 0.00 N ATOM 137 CA LYS A 9 -10.762 2.433 3.594 1.00 0.00 C ATOM 138 C LYS A 9 -9.338 2.981 3.721 1.00 0.00 C ATOM 139 O LYS A 9 -9.136 4.078 4.240 1.00 0.00 O ATOM 140 CB LYS A 9 -11.171 1.514 4.746 1.00 0.00 C ATOM 141 CG LYS A 9 -12.681 1.262 4.736 1.00 0.00 C ATOM 142 CD LYS A 9 -13.424 2.357 5.503 1.00 0.00 C ATOM 143 CE LYS A 9 -13.454 2.051 7.003 1.00 0.00 C ATOM 144 NZ LYS A 9 -14.111 3.151 7.743 1.00 0.00 N ATOM 0 H LYS A 9 -11.062 0.741 2.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.439 3.286 3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.640 0.566 4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.880 1.963 5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.040 1.225 3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.894 0.291 5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.939 3.318 5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.443 2.444 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.987 1.117 7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.438 1.912 7.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.123 2.928 8.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.586 4.035 7.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.087 3.264 7.402 1.00 0.00 H new ATOM 158 N PHE A 10 -8.389 2.193 3.239 1.00 0.00 N ATOM 159 CA PHE A 10 -6.992 2.587 3.285 1.00 0.00 C ATOM 160 C PHE A 10 -6.691 3.666 2.242 1.00 0.00 C ATOM 161 O PHE A 10 -5.848 4.532 2.464 1.00 0.00 O ATOM 162 CB PHE A 10 -6.163 1.341 2.967 1.00 0.00 C ATOM 163 CG PHE A 10 -6.477 0.140 3.862 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.940 0.336 5.125 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.292 -1.123 3.393 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.232 -0.779 5.955 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.583 -2.238 4.223 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.047 -2.043 5.487 1.00 0.00 C ATOM 0 H PHE A 10 -8.561 1.282 2.814 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.753 2.993 4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.332 1.060 1.927 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.105 1.586 3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.086 1.339 5.497 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.924 -1.278 2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.601 -0.623 6.958 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.436 -3.241 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.268 -2.891 6.118 1.00 0.00 H new ATOM 178 N GLY A 11 -7.399 3.576 1.126 1.00 0.00 N ATOM 179 CA GLY A 11 -7.098 4.417 -0.021 1.00 0.00 C ATOM 180 C GLY A 11 -5.890 3.880 -0.793 1.00 0.00 C ATOM 181 O GLY A 11 -5.061 4.653 -1.270 1.00 0.00 O ATOM 0 H GLY A 11 -8.180 2.934 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.965 4.462 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.898 5.435 0.313 1.00 0.00 H new ATOM 185 N ARG A 12 -5.832 2.560 -0.892 1.00 0.00 N ATOM 186 CA ARG A 12 -4.748 1.911 -1.610 1.00 0.00 C ATOM 187 C ARG A 12 -3.401 2.293 -0.994 1.00 0.00 C ATOM 188 O ARG A 12 -2.387 2.340 -1.690 1.00 0.00 O ATOM 189 CB ARG A 12 -4.755 2.304 -3.088 1.00 0.00 C ATOM 190 CG ARG A 12 -6.113 2.012 -3.727 1.00 0.00 C ATOM 191 CD ARG A 12 -6.074 2.255 -5.238 1.00 0.00 C ATOM 192 NE ARG A 12 -5.917 3.701 -5.513 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.668 4.212 -6.726 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.653 3.411 -7.800 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.436 5.524 -6.867 1.00 0.00 N ATOM 0 H ARG A 12 -6.518 1.923 -0.487 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.895 0.834 -1.531 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.523 3.364 -3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.975 1.757 -3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.397 0.978 -3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.876 2.645 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.248 1.700 -5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.991 1.886 -5.698 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.004 4.349 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.831 2.412 -7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.463 3.800 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.449 6.135 -6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.246 5.912 -7.791 1.00 0.00 H new ATOM 209 N LYS A 13 -3.432 2.556 0.304 1.00 0.00 N ATOM 210 CA LYS A 13 -2.209 2.806 1.047 1.00 0.00 C ATOM 211 C LYS A 13 -1.474 1.482 1.272 1.00 0.00 C ATOM 212 O LYS A 13 -0.249 1.459 1.379 1.00 0.00 O ATOM 213 CB LYS A 13 -2.513 3.567 2.340 1.00 0.00 C ATOM 214 CG LYS A 13 -2.850 5.031 2.048 1.00 0.00 C ATOM 215 CD LYS A 13 -1.578 5.870 1.919 1.00 0.00 C ATOM 216 CE LYS A 13 -1.916 7.347 1.699 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.678 8.150 1.582 1.00 0.00 N ATOM 0 H LYS A 13 -4.286 2.601 0.860 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.541 3.450 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.348 3.094 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.653 3.514 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.429 5.098 1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.474 5.431 2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.974 5.762 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.978 5.502 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.515 7.458 0.796 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.519 7.716 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.925 9.149 1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.120 8.058 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.117 7.808 0.775 1.00 0.00 H new ATOM 231 N ALA A 14 -2.255 0.413 1.337 1.00 0.00 N ATOM 232 CA ALA A 14 -1.688 -0.920 1.464 1.00 0.00 C ATOM 233 C ALA A 14 -0.875 -1.245 0.209 1.00 0.00 C ATOM 234 O ALA A 14 0.219 -1.799 0.301 1.00 0.00 O ATOM 235 CB ALA A 14 -2.810 -1.930 1.710 1.00 0.00 C ATOM 0 H ALA A 14 -3.274 0.442 1.304 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.011 -0.970 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.385 -2.929 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.338 -1.671 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.507 -1.910 0.872 1.00 0.00 H new ATOM 241 N ILE A 15 -1.443 -0.888 -0.934 1.00 0.00 N ATOM 242 CA ILE A 15 -0.786 -1.139 -2.206 1.00 0.00 C ATOM 243 C ILE A 15 0.443 -0.235 -2.327 1.00 0.00 C ATOM 244 O ILE A 15 1.504 -0.679 -2.764 1.00 0.00 O ATOM 245 CB ILE A 15 -1.778 -0.987 -3.360 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.836 -2.092 -3.324 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.050 -0.934 -4.704 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.119 -1.645 -4.026 1.00 0.00 C ATOM 0 H ILE A 15 -2.350 -0.427 -1.006 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.431 -2.168 -2.256 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.300 -0.038 -3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.447 -2.989 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.056 -2.356 -2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.778 -0.826 -5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.368 -0.084 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.485 -1.855 -4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.854 -2.449 -3.986 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.518 -0.762 -3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.900 -1.405 -5.066 1.00 0.00 H new ATOM 260 N SER A 16 0.259 1.016 -1.932 1.00 0.00 N ATOM 261 CA SER A 16 1.332 1.992 -2.015 1.00 0.00 C ATOM 262 C SER A 16 2.531 1.523 -1.188 1.00 0.00 C ATOM 263 O SER A 16 3.674 1.635 -1.627 1.00 0.00 O ATOM 264 CB SER A 16 0.862 3.368 -1.537 1.00 0.00 C ATOM 265 OG SER A 16 1.869 4.363 -1.705 1.00 0.00 O ATOM 0 H SER A 16 -0.617 1.376 -1.554 1.00 0.00 H new ATOM 0 HA SER A 16 1.633 2.083 -3.059 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.031 3.659 -2.090 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.581 3.310 -0.485 1.00 0.00 H new ATOM 0 HG SER A 16 1.531 5.227 -1.390 1.00 0.00 H new ATOM 271 N TYR A 17 2.228 1.008 -0.006 1.00 0.00 N ATOM 272 CA TYR A 17 3.269 0.573 0.909 1.00 0.00 C ATOM 273 C TYR A 17 3.922 -0.723 0.421 1.00 0.00 C ATOM 274 O TYR A 17 5.115 -0.936 0.626 1.00 0.00 O ATOM 275 CB TYR A 17 2.573 0.306 2.245 1.00 0.00 C ATOM 276 CG TYR A 17 3.520 -0.130 3.364 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.169 0.818 4.128 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.724 -1.473 3.611 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.061 0.407 5.182 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.615 -1.884 4.664 1.00 0.00 C ATOM 281 CZ TYR A 17 5.240 -0.924 5.398 1.00 0.00 C ATOM 282 OH TYR A 17 6.082 -1.312 6.393 1.00 0.00 O ATOM 0 H TYR A 17 1.276 0.882 0.339 1.00 0.00 H new ATOM 0 HA TYR A 17 4.050 1.329 0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.050 1.210 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.817 -0.466 2.101 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.008 1.869 3.936 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.215 -2.215 3.014 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.576 1.139 5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.784 -2.931 4.867 1.00 0.00 H new ATOM 0 HH TYR A 17 6.112 -2.291 6.433 1.00 0.00 H new ATOM 292 N ALA A 18 3.109 -1.553 -0.216 1.00 0.00 N ATOM 293 CA ALA A 18 3.597 -2.810 -0.756 1.00 0.00 C ATOM 294 C ALA A 18 4.602 -2.524 -1.874 1.00 0.00 C ATOM 295 O ALA A 18 5.660 -3.147 -1.936 1.00 0.00 O ATOM 296 CB ALA A 18 2.414 -3.652 -1.239 1.00 0.00 C ATOM 0 H ALA A 18 2.116 -1.379 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 18 4.113 -3.383 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.780 -4.595 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.744 -3.852 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.874 -3.109 -2.015 1.00 0.00 H new ATOM 302 N VAL A 19 4.237 -1.579 -2.728 1.00 0.00 N ATOM 303 CA VAL A 19 5.075 -1.230 -3.863 1.00 0.00 C ATOM 304 C VAL A 19 6.332 -0.515 -3.362 1.00 0.00 C ATOM 305 O VAL A 19 7.434 -0.784 -3.837 1.00 0.00 O ATOM 306 CB VAL A 19 4.276 -0.400 -4.868 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.197 0.231 -5.914 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.187 -1.244 -5.534 1.00 0.00 C ATOM 0 H VAL A 19 3.372 -1.044 -2.657 1.00 0.00 H new ATOM 0 HA VAL A 19 5.399 -2.128 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 19 3.787 0.407 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.603 0.816 -6.616 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.918 0.882 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.727 -0.554 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.634 -0.629 -6.244 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.646 -2.081 -6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.504 -1.623 -4.773 1.00 0.00 H new ATOM 318 N LYS A 20 6.123 0.382 -2.408 1.00 0.00 N ATOM 319 CA LYS A 20 7.224 1.146 -1.847 1.00 0.00 C ATOM 320 C LYS A 20 8.234 0.188 -1.213 1.00 0.00 C ATOM 321 O LYS A 20 9.440 0.332 -1.410 1.00 0.00 O ATOM 322 CB LYS A 20 6.700 2.212 -0.883 1.00 0.00 C ATOM 323 CG LYS A 20 7.852 2.993 -0.251 1.00 0.00 C ATOM 324 CD LYS A 20 8.596 3.820 -1.301 1.00 0.00 C ATOM 325 CE LYS A 20 9.492 4.869 -0.639 1.00 0.00 C ATOM 326 NZ LYS A 20 10.238 5.635 -1.664 1.00 0.00 N ATOM 0 H LYS A 20 5.208 0.596 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 20 7.749 1.689 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.041 2.897 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.104 1.740 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.466 3.650 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.544 2.302 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.200 3.162 -1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.878 4.312 -1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.886 5.548 -0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.192 4.382 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.841 6.343 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.831 4.986 -2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.566 6.115 -2.296 1.00 0.00 H new ATOM 340 N LYS A 21 7.705 -0.770 -0.466 1.00 0.00 N ATOM 341 CA LYS A 21 8.546 -1.750 0.201 1.00 0.00 C ATOM 342 C LYS A 21 9.304 -2.564 -0.850 1.00 0.00 C ATOM 343 O LYS A 21 10.493 -2.834 -0.692 1.00 0.00 O ATOM 344 CB LYS A 21 7.714 -2.606 1.159 1.00 0.00 C ATOM 345 CG LYS A 21 8.596 -3.612 1.901 1.00 0.00 C ATOM 346 CD LYS A 21 7.787 -4.389 2.941 1.00 0.00 C ATOM 347 CE LYS A 21 8.656 -5.433 3.644 1.00 0.00 C ATOM 348 NZ LYS A 21 7.858 -6.188 4.637 1.00 0.00 N ATOM 0 H LYS A 21 6.704 -0.889 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 21 9.293 -1.253 0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.205 -1.964 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.941 -3.136 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.040 -4.306 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.417 -3.089 2.391 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.375 -3.698 3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.942 -4.880 2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.077 -6.119 2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.494 -4.943 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.463 -6.893 5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.477 -5.531 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.072 -6.671 4.156 1.00 0.00 H new ATOM 362 N ALA A 22 8.583 -2.932 -1.899 1.00 0.00 N ATOM 363 CA ALA A 22 9.110 -3.870 -2.876 1.00 0.00 C ATOM 364 C ALA A 22 9.919 -3.107 -3.927 1.00 0.00 C ATOM 365 O ALA A 22 10.387 -3.692 -4.901 1.00 0.00 O ATOM 366 CB ALA A 22 7.958 -4.666 -3.493 1.00 0.00 C ATOM 0 H ALA A 22 7.639 -2.598 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 22 9.781 -4.584 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.353 -5.369 -4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.434 -5.214 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.265 -3.982 -3.983 1.00 0.00 H new ATOM 372 N ARG A 23 10.061 -1.810 -3.690 1.00 0.00 N ATOM 373 CA ARG A 23 10.998 -1.008 -4.457 1.00 0.00 C ATOM 374 C ARG A 23 11.856 -0.154 -3.522 1.00 0.00 C ATOM 375 O ARG A 23 12.360 0.895 -3.920 1.00 0.00 O ATOM 376 CB ARG A 23 10.263 -0.094 -5.441 1.00 0.00 C ATOM 377 CG ARG A 23 9.482 -0.913 -6.471 1.00 0.00 C ATOM 378 CD ARG A 23 8.857 -0.005 -7.532 1.00 0.00 C ATOM 379 NE ARG A 23 8.107 -0.818 -8.515 1.00 0.00 N ATOM 380 CZ ARG A 23 7.509 -0.317 -9.605 1.00 0.00 C ATOM 381 NH1 ARG A 23 7.548 1.001 -9.845 1.00 0.00 N ATOM 382 NH2 ARG A 23 6.874 -1.134 -10.456 1.00 0.00 N ATOM 0 H ARG A 23 9.543 -1.296 -2.978 1.00 0.00 H new ATOM 0 HA ARG A 23 11.636 -1.690 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.580 0.558 -4.897 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.980 0.549 -5.951 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.147 -1.633 -6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.701 -1.485 -5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.190 0.715 -7.059 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.635 0.566 -8.038 1.00 0.00 H new ATOM 0 HE ARG A 23 8.041 -1.823 -8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.033 1.623 -9.198 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.093 1.382 -10.675 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.846 -2.137 -10.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.419 -0.753 -11.285 1.00 0.00 H new ATOM 396 N GLY A 24 11.996 -0.635 -2.295 1.00 0.00 N ATOM 397 CA GLY A 24 12.707 0.115 -1.274 1.00 0.00 C ATOM 398 C GLY A 24 12.437 -0.461 0.117 1.00 0.00 C ATOM 399 O GLY A 24 11.607 0.062 0.858 1.00 0.00 O ATOM 0 H GLY A 24 11.629 -1.535 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.777 0.092 -1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.399 1.160 -1.305 1.00 0.00 H new ATOM 403 N LYS A 25 13.155 -1.530 0.430 1.00 0.00 N ATOM 404 CA LYS A 25 12.967 -2.212 1.699 1.00 0.00 C ATOM 405 C LYS A 25 13.487 -1.325 2.831 1.00 0.00 C ATOM 406 O LYS A 25 12.805 -1.132 3.837 1.00 0.00 O ATOM 407 CB LYS A 25 13.610 -3.600 1.661 1.00 0.00 C ATOM 408 CG LYS A 25 12.895 -4.508 0.658 1.00 0.00 C ATOM 409 CD LYS A 25 13.636 -5.837 0.495 1.00 0.00 C ATOM 410 CE LYS A 25 12.911 -6.752 -0.493 1.00 0.00 C ATOM 411 NZ LYS A 25 13.650 -8.024 -0.660 1.00 0.00 N ATOM 0 H LYS A 25 13.868 -1.940 -0.173 1.00 0.00 H new ATOM 0 HA LYS A 25 11.907 -2.382 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.662 -3.510 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.574 -4.049 2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.875 -4.695 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.825 -4.006 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.651 -5.651 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.718 -6.333 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.901 -6.955 -0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.814 -6.252 -1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.144 -8.633 -1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.605 -7.826 -1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.721 -8.507 0.258 1.00 0.00 H new ATOM 425 N HIS A 26 14.690 -0.808 2.631 1.00 0.00 N ATOM 426 CA HIS A 26 15.345 -0.014 3.656 1.00 0.00 C ATOM 427 C HIS A 26 16.454 0.830 3.023 1.00 0.00 C ATOM 428 O HIS A 26 16.999 0.446 2.016 1.00 0.00 O ATOM 429 CB HIS A 26 15.852 -0.904 4.792 1.00 0.00 C ATOM 430 CG HIS A 26 16.570 -2.147 4.325 1.00 0.00 C ATOM 431 ND1 HIS A 26 16.027 -3.415 4.442 1.00 0.00 N ATOM 432 CD2 HIS A 26 17.791 -2.304 3.737 1.00 0.00 C ATOM 433 CE1 HIS A 26 16.892 -4.287 3.944 1.00 0.00 C ATOM 434 NE2 HIS A 26 17.984 -3.597 3.509 1.00 0.00 N ATOM 435 OXT HIS A 26 16.715 1.926 3.655 1.00 0.00 O ATOM 0 H HIS A 26 15.229 -0.924 1.773 1.00 0.00 H new ATOM 0 HA HIS A 26 14.626 0.672 4.104 1.00 0.00 H new ATOM 0 HB2 HIS A 26 16.526 -0.323 5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.007 -1.197 5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.483 -1.510 3.498 1.00 0.00 H new ATOM 0 HE1 HIS A 26 16.755 -5.357 3.892 1.00 0.00 H new ATOM 0 HE2 HIS A 26 18.813 -4.007 3.079 1.00 0.00 H new TER 444 HIS A 26