USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 LYS N :NH3+ -179:sc= -1.46 (180deg=-1.49) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0049 X(o=-0.0049,f=0.0014) USER MOD Single : A 9 LYS NZ :NH3+ 158:sc= -0.0169 (180deg=-0.22) USER MOD Single : A 12 HIS : no HE2:sc= -4.68! K(o=-4.7!,f=-2.8) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.259 0.959 -1.123 1.00 0.00 C ATOM 4 O LYS A 1 4.350 0.669 -1.611 1.00 0.00 O ATOM 5 CB LYS A 1 1.150 0.311 -2.425 1.00 0.00 C ATOM 6 CG LYS A 1 0.115 1.372 -2.047 1.00 0.00 C ATOM 7 CD LYS A 1 -1.173 0.724 -1.535 1.00 0.00 C ATOM 8 CE LYS A 1 -1.586 1.317 -0.186 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.057 1.269 -0.028 1.00 0.00 N ATOM 0 H1 LYS A 1 0.528 -0.664 -0.074 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.948 -0.293 0.779 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.963 0.957 0.187 1.00 0.00 H new ATOM 0 HA LYS A 1 2.483 -0.991 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.741 0.660 -3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.643 -0.599 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.526 2.029 -1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.107 1.994 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.972 0.872 -2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.028 -0.352 -1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.109 0.763 0.623 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.240 2.348 -0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.321 1.675 0.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.506 1.817 -0.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.379 0.281 -0.076 1.00 0.00 H new ATOM 23 N ASN A 2 3.005 2.083 -0.468 1.00 0.00 N ATOM 24 CA ASN A 2 4.038 3.086 -0.276 1.00 0.00 C ATOM 25 C ASN A 2 4.161 3.936 -1.542 1.00 0.00 C ATOM 26 O ASN A 2 5.254 4.371 -1.899 1.00 0.00 O ATOM 27 CB ASN A 2 5.396 2.435 -0.010 1.00 0.00 C ATOM 28 CG ASN A 2 6.143 3.161 1.111 1.00 0.00 C ATOM 29 OD1 ASN A 2 6.350 4.363 1.077 1.00 0.00 O ATOM 30 ND2 ASN A 2 6.535 2.367 2.103 1.00 0.00 N ATOM 0 H ASN A 2 2.099 2.321 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 2 3.757 3.698 0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.255 1.389 0.261 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.995 2.451 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.042 2.756 2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.329 1.369 2.069 1.00 0.00 H new ATOM 37 N LEU A 3 3.023 4.146 -2.188 1.00 0.00 N ATOM 38 CA LEU A 3 2.989 4.935 -3.407 1.00 0.00 C ATOM 39 C LEU A 3 1.656 5.682 -3.490 1.00 0.00 C ATOM 40 O LEU A 3 1.274 6.161 -4.556 1.00 0.00 O ATOM 41 CB LEU A 3 3.277 4.054 -4.624 1.00 0.00 C ATOM 42 CG LEU A 3 4.747 3.714 -4.874 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.616 4.973 -4.826 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.236 2.643 -3.897 1.00 0.00 C ATOM 0 H LEU A 3 2.118 3.783 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 3 3.776 5.689 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.723 3.122 -4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.885 4.553 -5.510 1.00 0.00 H new ATOM 0 HG LEU A 3 4.836 3.299 -5.878 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.657 4.704 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.284 5.674 -5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.527 5.439 -3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.284 2.420 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.131 3.007 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.642 1.738 -4.022 1.00 0.00 H new ATOM 56 N ARG A 4 0.985 5.758 -2.350 1.00 0.00 N ATOM 57 CA ARG A 4 -0.297 6.438 -2.280 1.00 0.00 C ATOM 58 C ARG A 4 -0.185 7.844 -2.872 1.00 0.00 C ATOM 59 O ARG A 4 -0.998 8.235 -3.709 1.00 0.00 O ATOM 60 CB ARG A 4 -0.789 6.539 -0.834 1.00 0.00 C ATOM 61 CG ARG A 4 -0.758 5.172 -0.148 1.00 0.00 C ATOM 62 CD ARG A 4 -1.399 5.240 1.240 1.00 0.00 C ATOM 63 NE ARG A 4 -2.874 5.235 1.116 1.00 0.00 N ATOM 64 CZ ARG A 4 -3.712 5.546 2.114 1.00 0.00 C ATOM 65 NH1 ARG A 4 -3.227 5.890 3.315 1.00 0.00 N ATOM 66 NH2 ARG A 4 -5.037 5.514 1.911 1.00 0.00 N ATOM 0 H ARG A 4 1.305 5.360 -1.467 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.014 5.853 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.165 7.241 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.804 6.935 -0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.286 4.442 -0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.273 4.829 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.073 4.392 1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.072 6.142 1.757 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.277 4.979 0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.219 5.915 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.866 6.127 4.074 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.407 5.253 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.675 5.751 2.671 1.00 0.00 H new ATOM 80 N ARG A 5 0.828 8.565 -2.416 1.00 0.00 N ATOM 81 CA ARG A 5 1.056 9.919 -2.890 1.00 0.00 C ATOM 82 C ARG A 5 1.344 9.913 -4.393 1.00 0.00 C ATOM 83 O ARG A 5 1.012 10.866 -5.096 1.00 0.00 O ATOM 84 CB ARG A 5 2.230 10.570 -2.156 1.00 0.00 C ATOM 85 CG ARG A 5 1.891 10.809 -0.683 1.00 0.00 C ATOM 86 CD ARG A 5 2.183 12.256 -0.281 1.00 0.00 C ATOM 87 NE ARG A 5 2.207 12.376 1.194 1.00 0.00 N ATOM 88 CZ ARG A 5 2.019 13.526 1.856 1.00 0.00 C ATOM 89 NH1 ARG A 5 1.793 14.660 1.180 1.00 0.00 N ATOM 90 NH2 ARG A 5 2.058 13.541 3.196 1.00 0.00 N ATOM 0 H ARG A 5 1.501 8.237 -1.723 1.00 0.00 H new ATOM 0 HA ARG A 5 0.153 10.496 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.110 9.931 -2.231 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.482 11.517 -2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.839 10.584 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.471 10.130 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.141 12.571 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.423 12.918 -0.696 1.00 0.00 H new ATOM 0 HE ARG A 5 2.377 11.532 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.764 14.649 0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.650 15.535 1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.231 12.678 3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.915 14.416 3.701 1.00 0.00 H new ATOM 104 N ILE A 6 1.958 8.828 -4.841 1.00 0.00 N ATOM 105 CA ILE A 6 2.295 8.686 -6.248 1.00 0.00 C ATOM 106 C ILE A 6 1.075 8.163 -7.009 1.00 0.00 C ATOM 107 O ILE A 6 0.760 8.649 -8.094 1.00 0.00 O ATOM 108 CB ILE A 6 3.543 7.817 -6.415 1.00 0.00 C ATOM 109 CG1 ILE A 6 4.700 8.350 -5.568 1.00 0.00 C ATOM 110 CG2 ILE A 6 3.926 7.686 -7.890 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.834 8.870 -6.453 1.00 0.00 C ATOM 0 H ILE A 6 2.231 8.039 -4.255 1.00 0.00 H new ATOM 0 HA ILE A 6 2.549 9.654 -6.679 1.00 0.00 H new ATOM 0 HB ILE A 6 3.313 6.816 -6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.343 9.151 -4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.074 7.559 -4.919 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.816 7.064 -7.981 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.104 7.227 -8.440 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.131 8.674 -8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.643 9.243 -5.825 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.205 8.061 -7.081 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.462 9.678 -7.084 1.00 0.00 H new ATOM 123 N ILE A 7 0.421 7.178 -6.410 1.00 0.00 N ATOM 124 CA ILE A 7 -0.758 6.584 -7.018 1.00 0.00 C ATOM 125 C ILE A 7 -1.812 7.669 -7.244 1.00 0.00 C ATOM 126 O ILE A 7 -2.291 7.851 -8.362 1.00 0.00 O ATOM 127 CB ILE A 7 -1.257 5.407 -6.178 1.00 0.00 C ATOM 128 CG1 ILE A 7 -0.160 4.355 -6.001 1.00 0.00 C ATOM 129 CG2 ILE A 7 -2.532 4.809 -6.776 1.00 0.00 C ATOM 130 CD1 ILE A 7 -0.758 2.951 -5.896 1.00 0.00 C ATOM 0 H ILE A 7 0.685 6.777 -5.510 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.514 6.168 -7.996 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.510 5.779 -5.185 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.530 4.398 -6.844 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.419 4.576 -5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.866 3.974 -6.160 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.311 5.571 -6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.329 4.456 -7.787 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.043 2.223 -5.771 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.428 2.904 -5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.316 2.724 -6.805 1.00 0.00 H new ATOM 142 N ARG A 8 -2.142 8.362 -6.164 1.00 0.00 N ATOM 143 CA ARG A 8 -3.131 9.425 -6.230 1.00 0.00 C ATOM 144 C ARG A 8 -2.568 10.628 -6.989 1.00 0.00 C ATOM 145 O ARG A 8 -3.323 11.458 -7.493 1.00 0.00 O ATOM 146 CB ARG A 8 -3.558 9.869 -4.830 1.00 0.00 C ATOM 147 CG ARG A 8 -2.549 10.853 -4.235 1.00 0.00 C ATOM 148 CD ARG A 8 -3.250 12.110 -3.715 1.00 0.00 C ATOM 149 NE ARG A 8 -4.233 11.746 -2.671 1.00 0.00 N ATOM 150 CZ ARG A 8 -4.824 12.629 -1.855 1.00 0.00 C ATOM 151 NH1 ARG A 8 -4.534 13.933 -1.957 1.00 0.00 N ATOM 152 NH2 ARG A 8 -5.704 12.208 -0.936 1.00 0.00 N ATOM 0 H ARG A 8 -1.742 8.208 -5.238 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.002 9.034 -6.756 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.542 10.336 -4.877 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.649 8.998 -4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.004 10.373 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.815 11.129 -4.992 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.515 12.804 -3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.752 12.622 -4.536 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.476 10.761 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.863 14.253 -2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.984 14.606 -1.336 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.924 11.215 -0.858 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.154 12.881 -0.315 1.00 0.00 H new ATOM 166 N LYS A 9 -1.245 10.684 -7.047 1.00 0.00 N ATOM 167 CA LYS A 9 -0.571 11.772 -7.736 1.00 0.00 C ATOM 168 C LYS A 9 -1.121 11.886 -9.160 1.00 0.00 C ATOM 169 O LYS A 9 -1.713 12.902 -9.521 1.00 0.00 O ATOM 170 CB LYS A 9 0.946 11.586 -7.676 1.00 0.00 C ATOM 171 CG LYS A 9 1.588 12.620 -6.749 1.00 0.00 C ATOM 172 CD LYS A 9 1.993 13.875 -7.524 1.00 0.00 C ATOM 173 CE LYS A 9 3.432 14.279 -7.201 1.00 0.00 C ATOM 174 NZ LYS A 9 4.383 13.269 -7.717 1.00 0.00 N ATOM 0 H LYS A 9 -0.622 9.994 -6.628 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.772 12.721 -7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.179 10.581 -7.323 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.367 11.678 -8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.889 12.887 -5.957 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.465 12.187 -6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.894 13.693 -8.594 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.317 14.694 -7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.651 15.251 -7.642 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.553 14.384 -6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.321 13.703 -7.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.448 12.478 -7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.049 12.916 -8.636 1.00 0.00 H new ATOM 188 N GLY A 10 -0.905 10.829 -9.929 1.00 0.00 N ATOM 189 CA GLY A 10 -1.371 10.798 -11.305 1.00 0.00 C ATOM 190 C GLY A 10 -2.836 11.230 -11.398 1.00 0.00 C ATOM 191 O GLY A 10 -3.258 11.795 -12.406 1.00 0.00 O ATOM 0 H GLY A 10 -0.414 9.988 -9.626 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.754 11.457 -11.916 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.259 9.792 -11.708 1.00 0.00 H new ATOM 195 N ILE A 11 -3.571 10.947 -10.333 1.00 0.00 N ATOM 196 CA ILE A 11 -4.980 11.299 -10.281 1.00 0.00 C ATOM 197 C ILE A 11 -5.121 12.759 -9.845 1.00 0.00 C ATOM 198 O ILE A 11 -5.592 13.597 -10.613 1.00 0.00 O ATOM 199 CB ILE A 11 -5.746 10.316 -9.394 1.00 0.00 C ATOM 200 CG1 ILE A 11 -5.169 8.904 -9.515 1.00 0.00 C ATOM 201 CG2 ILE A 11 -7.244 10.352 -9.702 1.00 0.00 C ATOM 202 CD1 ILE A 11 -6.092 7.877 -8.856 1.00 0.00 C ATOM 0 H ILE A 11 -3.217 10.478 -9.499 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.430 11.216 -11.271 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.624 10.626 -8.356 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.031 8.652 -10.567 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.185 8.868 -9.047 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.765 9.644 -9.058 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.628 11.356 -9.523 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.408 10.081 -10.745 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.659 6.882 -8.956 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.208 8.118 -7.799 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.067 7.899 -9.343 1.00 0.00 H new ATOM 214 N HIS A 12 -4.704 13.019 -8.615 1.00 0.00 N ATOM 215 CA HIS A 12 -4.778 14.363 -8.068 1.00 0.00 C ATOM 216 C HIS A 12 -5.892 15.142 -8.769 1.00 0.00 C ATOM 217 O HIS A 12 -5.621 16.016 -9.590 1.00 0.00 O ATOM 218 CB HIS A 12 -3.419 15.061 -8.157 1.00 0.00 C ATOM 219 CG HIS A 12 -2.642 15.062 -6.862 1.00 0.00 C ATOM 220 ND1 HIS A 12 -2.078 16.206 -6.327 1.00 0.00 N ATOM 221 CD2 HIS A 12 -2.344 14.046 -6.002 1.00 0.00 C ATOM 222 CE1 HIS A 12 -1.468 15.883 -5.196 1.00 0.00 C ATOM 223 NE2 HIS A 12 -1.634 14.544 -4.997 1.00 0.00 N ATOM 0 H HIS A 12 -4.314 12.322 -7.981 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.028 14.315 -7.008 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.821 14.573 -8.927 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.572 16.091 -8.478 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -2.124 17.140 -6.734 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.636 13.013 -6.119 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.934 16.560 -4.546 1.00 0.00 H new ATOM 232 N ILE A 13 -7.123 14.797 -8.419 1.00 0.00 N ATOM 233 CA ILE A 13 -8.279 15.453 -9.004 1.00 0.00 C ATOM 234 C ILE A 13 -9.081 16.144 -7.900 1.00 0.00 C ATOM 235 O ILE A 13 -9.432 17.316 -8.024 1.00 0.00 O ATOM 236 CB ILE A 13 -9.099 14.458 -9.829 1.00 0.00 C ATOM 237 CG1 ILE A 13 -8.552 13.037 -9.676 1.00 0.00 C ATOM 238 CG2 ILE A 13 -9.172 14.890 -11.295 1.00 0.00 C ATOM 239 CD1 ILE A 13 -9.487 12.017 -10.329 1.00 0.00 C ATOM 0 H ILE A 13 -7.344 14.071 -7.737 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.964 16.228 -9.703 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.119 14.453 -9.444 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.563 12.973 -10.131 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.432 12.801 -8.619 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.760 14.166 -11.859 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.643 15.871 -11.362 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.165 14.941 -11.710 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.075 11.015 -10.206 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.468 12.067 -9.856 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.585 12.241 -11.391 1.00 0.00 H new ATOM 251 N ILE A 14 -9.348 15.388 -6.845 1.00 0.00 N ATOM 252 CA ILE A 14 -10.102 15.914 -5.719 1.00 0.00 C ATOM 253 C ILE A 14 -9.464 17.223 -5.250 1.00 0.00 C ATOM 254 O ILE A 14 -10.107 18.023 -4.572 1.00 0.00 O ATOM 255 CB ILE A 14 -10.224 14.860 -4.617 1.00 0.00 C ATOM 256 CG1 ILE A 14 -10.875 13.582 -5.150 1.00 0.00 C ATOM 257 CG2 ILE A 14 -10.969 15.420 -3.403 1.00 0.00 C ATOM 258 CD1 ILE A 14 -12.370 13.551 -4.823 1.00 0.00 C ATOM 0 H ILE A 14 -9.056 14.416 -6.746 1.00 0.00 H new ATOM 0 HA ILE A 14 -11.123 16.147 -6.020 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.220 14.595 -4.285 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.734 13.520 -6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -10.386 12.711 -4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.042 14.651 -2.634 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.426 16.278 -3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -11.970 15.730 -3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -12.809 12.632 -5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -12.507 13.588 -3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -12.860 14.410 -5.281 1.00 0.00 H new ATOM 270 N LYS A 15 -8.207 17.401 -5.630 1.00 0.00 N ATOM 271 CA LYS A 15 -7.476 18.600 -5.257 1.00 0.00 C ATOM 272 C LYS A 15 -7.831 19.731 -6.224 1.00 0.00 C ATOM 273 O LYS A 15 -7.807 20.903 -5.850 1.00 0.00 O ATOM 274 CB LYS A 15 -5.976 18.308 -5.176 1.00 0.00 C ATOM 275 CG LYS A 15 -5.225 18.972 -6.332 1.00 0.00 C ATOM 276 CD LYS A 15 -3.839 19.444 -5.887 1.00 0.00 C ATOM 277 CE LYS A 15 -3.900 20.861 -5.314 1.00 0.00 C ATOM 278 NZ LYS A 15 -2.536 21.395 -5.105 1.00 0.00 N ATOM 0 H LYS A 15 -7.677 16.735 -6.192 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.768 18.930 -4.260 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.582 18.670 -4.226 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.810 17.231 -5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.125 18.268 -7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.800 19.820 -6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.442 18.761 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.153 19.420 -6.734 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.451 21.511 -5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.443 20.854 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.596 22.358 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.022 20.784 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.030 21.420 -6.013 1.00 0.00 H new ATOM 292 N LYS A 16 -8.152 19.341 -7.449 1.00 0.00 N ATOM 293 CA LYS A 16 -8.511 20.307 -8.472 1.00 0.00 C ATOM 294 C LYS A 16 -10.023 20.539 -8.440 1.00 0.00 C ATOM 295 O LYS A 16 -10.638 20.791 -9.475 1.00 0.00 O ATOM 296 CB LYS A 16 -7.986 19.861 -9.839 1.00 0.00 C ATOM 297 CG LYS A 16 -6.681 19.077 -9.695 1.00 0.00 C ATOM 298 CD LYS A 16 -6.439 18.186 -10.916 1.00 0.00 C ATOM 299 CE LYS A 16 -4.942 17.973 -11.150 1.00 0.00 C ATOM 300 NZ LYS A 16 -4.372 19.102 -11.920 1.00 0.00 N ATOM 0 H LYS A 16 -8.171 18.368 -7.756 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.036 21.267 -8.272 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.733 19.242 -10.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.823 20.733 -10.472 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.848 19.770 -9.575 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.718 18.464 -8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.929 17.223 -10.771 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.888 18.642 -11.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.428 17.881 -10.193 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.781 17.039 -11.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.355 18.942 -12.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.851 19.171 -12.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.508 19.987 -11.391 1.00 0.00 H new ATOM 314 N TYR A 17 -10.579 20.445 -7.241 1.00 0.00 N ATOM 315 CA TYR A 17 -12.007 20.641 -7.061 1.00 0.00 C ATOM 316 C TYR A 17 -12.285 21.682 -5.974 1.00 0.00 C ATOM 317 O TYR A 17 -11.396 22.023 -5.195 1.00 0.00 O ATOM 318 CB TYR A 17 -12.565 19.289 -6.610 1.00 0.00 C ATOM 319 CG TYR A 17 -13.186 18.464 -7.738 1.00 0.00 C ATOM 320 CD1 TYR A 17 -14.393 18.845 -8.287 1.00 0.00 C ATOM 321 CD2 TYR A 17 -12.539 17.339 -8.208 1.00 0.00 C ATOM 322 CE1 TYR A 17 -14.978 18.068 -9.350 1.00 0.00 C ATOM 323 CE2 TYR A 17 -13.123 16.563 -9.270 1.00 0.00 C ATOM 324 CZ TYR A 17 -14.314 16.966 -9.789 1.00 0.00 C ATOM 325 OH TYR A 17 -14.866 16.232 -10.792 1.00 0.00 O ATOM 0 H TYR A 17 -10.066 20.236 -6.385 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.465 20.995 -7.984 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.763 18.711 -6.151 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -13.318 19.457 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.899 19.726 -7.920 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.594 17.041 -7.779 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.923 18.355 -9.788 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.627 15.681 -9.646 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.281 15.475 -11.003 1.00 0.00 H new ATOM 335 N GLY A 18 -13.521 22.157 -5.957 1.00 0.00 N ATOM 336 CA GLY A 18 -13.927 23.153 -4.980 1.00 0.00 C ATOM 337 C GLY A 18 -14.257 22.499 -3.636 1.00 0.00 C ATOM 338 O GLY A 18 -13.824 21.380 -3.363 1.00 0.00 O ATOM 0 H GLY A 18 -14.255 21.871 -6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.129 23.884 -4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.798 23.695 -5.348 1.00 0.00 H new TER 342 GLY A 18