USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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+ 169:sc= 0 (180deg=-0.13) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.26 K(o=-1.3,f=-4.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.66 K(o=-2.7,f=-0.69) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 0.845 (180deg=0.138) 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 3.553 0.247 -0.946 1.00 0.00 C ATOM 4 O LYS A 1 4.192 1.073 -1.596 1.00 0.00 O ATOM 5 CB LYS A 1 1.470 1.001 -2.233 1.00 0.00 C ATOM 6 CG LYS A 1 1.185 0.337 -3.582 1.00 0.00 C ATOM 7 CD LYS A 1 -0.249 -0.191 -3.640 1.00 0.00 C ATOM 8 CE LYS A 1 -0.368 -1.346 -4.637 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.391 -2.316 -4.187 1.00 0.00 N ATOM 0 H1 LYS A 1 0.306 0.020 -0.207 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.552 -0.859 0.541 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.581 0.839 0.559 1.00 0.00 H new ATOM 0 HA LYS A 1 2.003 -0.973 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.547 1.411 -1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.155 1.837 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.345 1.055 -4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.885 -0.483 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.557 -0.527 -2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.925 0.614 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.633 -0.959 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.595 -1.846 -4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.459 -3.093 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.122 -2.698 -3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.312 -1.839 -4.111 1.00 0.00 H new ATOM 23 N ASN A 2 4.055 -0.484 0.038 1.00 0.00 N ATOM 24 CA ASN A 2 5.448 -0.355 0.432 1.00 0.00 C ATOM 25 C ASN A 2 5.639 0.960 1.191 1.00 0.00 C ATOM 26 O ASN A 2 5.943 0.954 2.383 1.00 0.00 O ATOM 27 CB ASN A 2 6.366 -0.332 -0.792 1.00 0.00 C ATOM 28 CG ASN A 2 7.470 -1.385 -0.669 1.00 0.00 C ATOM 29 OD1 ASN A 2 8.653 -1.088 -0.708 1.00 0.00 O ATOM 30 ND2 ASN A 2 7.019 -2.627 -0.518 1.00 0.00 N ATOM 0 H ASN A 2 3.522 -1.168 0.575 1.00 0.00 H new ATOM 0 HA ASN A 2 5.702 -1.210 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.781 -0.516 -1.693 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.812 0.657 -0.898 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.677 -3.401 -0.426 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.015 -2.806 -0.494 1.00 0.00 H new ATOM 37 N LEU A 3 5.453 2.055 0.469 1.00 0.00 N ATOM 38 CA LEU A 3 5.601 3.374 1.059 1.00 0.00 C ATOM 39 C LEU A 3 7.076 3.781 1.025 1.00 0.00 C ATOM 40 O LEU A 3 7.419 4.916 1.353 1.00 0.00 O ATOM 41 CB LEU A 3 4.987 3.407 2.460 1.00 0.00 C ATOM 42 CG LEU A 3 4.110 4.619 2.780 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.923 5.914 2.722 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.887 4.668 1.862 1.00 0.00 C ATOM 0 H LEU A 3 5.201 2.056 -0.519 1.00 0.00 H new ATOM 0 HA LEU A 3 5.052 4.114 0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.389 2.505 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.795 3.365 3.190 1.00 0.00 H new ATOM 0 HG LEU A 3 3.742 4.515 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.276 6.760 2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.734 5.868 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.339 6.038 1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.280 5.539 2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.213 4.737 0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.295 3.763 1.996 1.00 0.00 H new ATOM 56 N ARG A 4 7.909 2.831 0.626 1.00 0.00 N ATOM 57 CA ARG A 4 9.339 3.076 0.544 1.00 0.00 C ATOM 58 C ARG A 4 9.634 4.159 -0.496 1.00 0.00 C ATOM 59 O ARG A 4 10.138 5.229 -0.157 1.00 0.00 O ATOM 60 CB ARG A 4 10.096 1.800 0.171 1.00 0.00 C ATOM 61 CG ARG A 4 10.004 0.761 1.290 1.00 0.00 C ATOM 62 CD ARG A 4 11.210 0.854 2.226 1.00 0.00 C ATOM 63 NE ARG A 4 10.900 0.201 3.518 1.00 0.00 N ATOM 64 CZ ARG A 4 10.076 0.715 4.440 1.00 0.00 C ATOM 65 NH1 ARG A 4 9.474 1.891 4.220 1.00 0.00 N ATOM 66 NH2 ARG A 4 9.853 0.052 5.584 1.00 0.00 N ATOM 0 H ARG A 4 7.621 1.890 0.356 1.00 0.00 H new ATOM 0 HA ARG A 4 9.675 3.410 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.686 1.385 -0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.142 2.037 -0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.086 0.913 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.950 -0.239 0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.075 0.376 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.473 1.899 2.391 1.00 0.00 H new ATOM 0 HE ARG A 4 11.342 -0.696 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.643 2.396 3.350 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.846 2.282 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.311 -0.844 5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.225 0.443 6.286 1.00 0.00 H new ATOM 80 N ARG A 5 9.308 3.843 -1.740 1.00 0.00 N ATOM 81 CA ARG A 5 9.531 4.776 -2.832 1.00 0.00 C ATOM 82 C ARG A 5 8.953 6.149 -2.484 1.00 0.00 C ATOM 83 O ARG A 5 9.431 7.170 -2.975 1.00 0.00 O ATOM 84 CB ARG A 5 8.890 4.273 -4.127 1.00 0.00 C ATOM 85 CG ARG A 5 9.439 2.898 -4.512 1.00 0.00 C ATOM 86 CD ARG A 5 8.893 2.450 -5.870 1.00 0.00 C ATOM 87 NE ARG A 5 7.548 1.856 -5.704 1.00 0.00 N ATOM 88 CZ ARG A 5 6.841 1.306 -6.701 1.00 0.00 C ATOM 89 NH1 ARG A 5 7.347 1.273 -7.941 1.00 0.00 N ATOM 90 NH2 ARG A 5 5.629 0.791 -6.458 1.00 0.00 N ATOM 0 H ARG A 5 8.891 2.954 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 5 10.607 4.859 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.809 4.215 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.081 4.983 -4.931 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.528 2.934 -4.548 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.169 2.168 -3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.842 3.301 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.568 1.722 -6.320 1.00 0.00 H new ATOM 0 HE ARG A 5 7.133 1.866 -4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.270 1.666 -8.126 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.809 0.855 -8.700 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.244 0.817 -5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.091 0.373 -7.217 1.00 0.00 H new ATOM 104 N ILE A 6 7.932 6.129 -1.640 1.00 0.00 N ATOM 105 CA ILE A 6 7.283 7.359 -1.221 1.00 0.00 C ATOM 106 C ILE A 6 8.268 8.198 -0.405 1.00 0.00 C ATOM 107 O ILE A 6 8.485 9.372 -0.703 1.00 0.00 O ATOM 108 CB ILE A 6 5.978 7.053 -0.483 1.00 0.00 C ATOM 109 CG1 ILE A 6 5.056 6.181 -1.338 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.290 8.341 -0.027 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.609 6.269 -0.848 1.00 0.00 C ATOM 0 H ILE A 6 7.538 5.280 -1.235 1.00 0.00 H new ATOM 0 HA ILE A 6 6.999 7.954 -2.089 1.00 0.00 H new ATOM 0 HB ILE A 6 6.219 6.483 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.111 6.499 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.393 5.145 -1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.365 8.094 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.951 8.888 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.063 8.959 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.974 5.640 -1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.553 5.927 0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.267 7.302 -0.908 1.00 0.00 H new ATOM 123 N ILE A 7 8.839 7.564 0.608 1.00 0.00 N ATOM 124 CA ILE A 7 9.796 8.237 1.469 1.00 0.00 C ATOM 125 C ILE A 7 10.760 9.058 0.609 1.00 0.00 C ATOM 126 O ILE A 7 11.164 10.153 0.996 1.00 0.00 O ATOM 127 CB ILE A 7 10.495 7.230 2.385 1.00 0.00 C ATOM 128 CG1 ILE A 7 10.620 7.777 3.808 1.00 0.00 C ATOM 129 CG2 ILE A 7 11.850 6.813 1.809 1.00 0.00 C ATOM 130 CD1 ILE A 7 11.086 9.234 3.796 1.00 0.00 C ATOM 0 H ILE A 7 8.657 6.590 0.852 1.00 0.00 H new ATOM 0 HA ILE A 7 9.286 8.935 2.132 1.00 0.00 H new ATOM 0 HB ILE A 7 9.879 6.333 2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.658 7.703 4.316 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.327 7.170 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.326 6.097 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.704 6.353 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.487 7.691 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.167 9.599 4.820 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.059 9.301 3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.365 9.842 3.250 1.00 0.00 H new ATOM 142 N ARG A 8 11.100 8.496 -0.541 1.00 0.00 N ATOM 143 CA ARG A 8 12.009 9.162 -1.459 1.00 0.00 C ATOM 144 C ARG A 8 11.221 9.962 -2.499 1.00 0.00 C ATOM 145 O ARG A 8 11.785 10.803 -3.198 1.00 0.00 O ATOM 146 CB ARG A 8 12.906 8.151 -2.176 1.00 0.00 C ATOM 147 CG ARG A 8 12.850 6.785 -1.490 1.00 0.00 C ATOM 148 CD ARG A 8 13.911 5.841 -2.061 1.00 0.00 C ATOM 149 NE ARG A 8 14.910 5.514 -1.019 1.00 0.00 N ATOM 150 CZ ARG A 8 16.030 4.813 -1.246 1.00 0.00 C ATOM 151 NH1 ARG A 8 16.299 4.361 -2.479 1.00 0.00 N ATOM 152 NH2 ARG A 8 16.880 4.564 -0.241 1.00 0.00 N ATOM 0 H ARG A 8 10.763 7.587 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 8 12.635 9.836 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.592 8.053 -3.215 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.934 8.515 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.005 6.906 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.860 6.348 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.440 4.928 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.403 6.307 -2.915 1.00 0.00 H new ATOM 0 HE ARG A 8 14.735 5.842 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.652 4.550 -3.244 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.151 3.828 -2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.675 4.908 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.732 4.031 -0.414 1.00 0.00 H new ATOM 166 N LYS A 9 9.930 9.671 -2.568 1.00 0.00 N ATOM 167 CA LYS A 9 9.060 10.353 -3.511 1.00 0.00 C ATOM 168 C LYS A 9 8.906 11.816 -3.090 1.00 0.00 C ATOM 169 O LYS A 9 8.679 12.686 -3.929 1.00 0.00 O ATOM 170 CB LYS A 9 7.730 9.609 -3.646 1.00 0.00 C ATOM 171 CG LYS A 9 6.945 10.105 -4.862 1.00 0.00 C ATOM 172 CD LYS A 9 6.613 8.950 -5.810 1.00 0.00 C ATOM 173 CE LYS A 9 5.235 8.365 -5.498 1.00 0.00 C ATOM 174 NZ LYS A 9 4.696 7.651 -6.678 1.00 0.00 N ATOM 0 H LYS A 9 9.466 8.973 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 9 9.502 10.352 -4.507 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.916 8.539 -3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.136 9.751 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.024 10.586 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.527 10.859 -5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.638 9.302 -6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.371 8.172 -5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.307 7.681 -4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.552 9.163 -5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.760 7.260 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.609 8.314 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.340 6.877 -6.940 1.00 0.00 H new ATOM 188 N ILE A 10 9.035 12.042 -1.791 1.00 0.00 N ATOM 189 CA ILE A 10 8.913 13.384 -1.249 1.00 0.00 C ATOM 190 C ILE A 10 9.991 14.278 -1.865 1.00 0.00 C ATOM 191 O ILE A 10 9.679 15.279 -2.508 1.00 0.00 O ATOM 192 CB ILE A 10 8.943 13.349 0.280 1.00 0.00 C ATOM 193 CG1 ILE A 10 10.042 12.412 0.786 1.00 0.00 C ATOM 194 CG2 ILE A 10 7.570 12.982 0.848 1.00 0.00 C ATOM 195 CD1 ILE A 10 11.091 13.181 1.591 1.00 0.00 C ATOM 0 H ILE A 10 9.223 11.318 -1.098 1.00 0.00 H new ATOM 0 HA ILE A 10 7.949 13.816 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 10 9.183 14.350 0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.602 11.632 1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.519 11.916 -0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.620 12.964 1.937 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.835 13.722 0.530 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.276 11.998 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.860 12.491 1.939 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.546 13.944 0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.615 13.656 2.449 1.00 0.00 H new ATOM 207 N ILE A 11 11.237 13.884 -1.647 1.00 0.00 N ATOM 208 CA ILE A 11 12.363 14.638 -2.173 1.00 0.00 C ATOM 209 C ILE A 11 12.277 14.676 -3.700 1.00 0.00 C ATOM 210 O ILE A 11 12.997 15.434 -4.347 1.00 0.00 O ATOM 211 CB ILE A 11 13.681 14.068 -1.645 1.00 0.00 C ATOM 212 CG1 ILE A 11 14.830 15.056 -1.860 1.00 0.00 C ATOM 213 CG2 ILE A 11 13.977 12.702 -2.267 1.00 0.00 C ATOM 214 CD1 ILE A 11 14.734 16.230 -0.883 1.00 0.00 C ATOM 0 H ILE A 11 11.492 13.053 -1.114 1.00 0.00 H new ATOM 0 HA ILE A 11 12.326 15.671 -1.826 1.00 0.00 H new ATOM 0 HB ILE A 11 13.581 13.917 -0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.784 14.545 -1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.808 15.428 -2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.919 12.320 -1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.173 12.008 -2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 11 14.050 12.803 -3.350 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.562 16.917 -1.057 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.790 16.754 -1.035 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.781 15.857 0.140 1.00 0.00 H new ATOM 226 N HIS A 12 11.389 13.849 -4.231 1.00 0.00 N ATOM 227 CA HIS A 12 11.199 13.778 -5.670 1.00 0.00 C ATOM 228 C HIS A 12 10.054 14.705 -6.083 1.00 0.00 C ATOM 229 O HIS A 12 10.252 15.633 -6.865 1.00 0.00 O ATOM 230 CB HIS A 12 10.982 12.332 -6.120 1.00 0.00 C ATOM 231 CG HIS A 12 10.829 12.170 -7.613 1.00 0.00 C ATOM 232 ND1 HIS A 12 11.583 11.275 -8.351 1.00 0.00 N ATOM 233 CD2 HIS A 12 10.000 12.796 -8.497 1.00 0.00 C ATOM 234 CE1 HIS A 12 11.218 11.367 -9.621 1.00 0.00 C ATOM 235 NE2 HIS A 12 10.237 12.311 -9.710 1.00 0.00 N ATOM 0 H HIS A 12 10.793 13.222 -3.691 1.00 0.00 H new ATOM 0 HA HIS A 12 12.101 14.123 -6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 12 11.824 11.727 -5.784 1.00 0.00 H new ATOM 0 HB3 HIS A 12 10.092 11.939 -5.629 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.274 13.557 -8.252 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.625 10.795 -10.442 1.00 0.00 H new ATOM 0 HE2 HIS A 12 9.764 12.597 -10.567 1.00 0.00 H new ATOM 244 N ILE A 13 8.880 14.422 -5.537 1.00 0.00 N ATOM 245 CA ILE A 13 7.703 15.219 -5.839 1.00 0.00 C ATOM 246 C ILE A 13 8.000 16.691 -5.547 1.00 0.00 C ATOM 247 O ILE A 13 7.651 17.567 -6.336 1.00 0.00 O ATOM 248 CB ILE A 13 6.483 14.677 -5.090 1.00 0.00 C ATOM 249 CG1 ILE A 13 6.127 13.269 -5.570 1.00 0.00 C ATOM 250 CG2 ILE A 13 5.298 15.639 -5.204 1.00 0.00 C ATOM 251 CD1 ILE A 13 6.652 13.022 -6.985 1.00 0.00 C ATOM 0 H ILE A 13 8.719 13.652 -4.888 1.00 0.00 H new ATOM 0 HA ILE A 13 7.456 15.148 -6.898 1.00 0.00 H new ATOM 0 HB ILE A 13 6.736 14.602 -4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.549 12.531 -4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.045 13.138 -5.552 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.444 15.230 -4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.570 16.604 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.034 15.769 -6.254 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.385 12.014 -7.301 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.209 13.746 -7.669 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.737 13.130 -6.995 1.00 0.00 H new ATOM 263 N ILE A 14 8.641 16.917 -4.410 1.00 0.00 N ATOM 264 CA ILE A 14 8.989 18.268 -4.003 1.00 0.00 C ATOM 265 C ILE A 14 9.935 18.880 -5.039 1.00 0.00 C ATOM 266 O ILE A 14 9.773 20.036 -5.426 1.00 0.00 O ATOM 267 CB ILE A 14 9.551 18.272 -2.580 1.00 0.00 C ATOM 268 CG1 ILE A 14 8.530 17.714 -1.586 1.00 0.00 C ATOM 269 CG2 ILE A 14 10.031 19.669 -2.184 1.00 0.00 C ATOM 270 CD1 ILE A 14 7.408 18.722 -1.328 1.00 0.00 C ATOM 0 H ILE A 14 8.929 16.188 -3.758 1.00 0.00 H new ATOM 0 HA ILE A 14 8.099 18.897 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 14 10.419 17.614 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.108 16.787 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.027 17.470 -0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.426 19.644 -1.168 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.814 19.993 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.196 20.368 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.696 18.300 -0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.830 19.639 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.897 18.946 -2.265 1.00 0.00 H new ATOM 282 N LYS A 15 10.902 18.077 -5.457 1.00 0.00 N ATOM 283 CA LYS A 15 11.874 18.525 -6.440 1.00 0.00 C ATOM 284 C LYS A 15 11.217 18.558 -7.822 1.00 0.00 C ATOM 285 O LYS A 15 11.293 19.565 -8.524 1.00 0.00 O ATOM 286 CB LYS A 15 13.135 17.660 -6.380 1.00 0.00 C ATOM 287 CG LYS A 15 14.310 18.445 -5.793 1.00 0.00 C ATOM 288 CD LYS A 15 15.494 18.465 -6.762 1.00 0.00 C ATOM 289 CE LYS A 15 16.377 19.691 -6.523 1.00 0.00 C ATOM 290 NZ LYS A 15 17.474 19.364 -5.585 1.00 0.00 N ATOM 0 H LYS A 15 11.033 17.119 -5.133 1.00 0.00 H new ATOM 0 HA LYS A 15 12.201 19.541 -6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.945 16.775 -5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.389 17.312 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.997 19.466 -5.574 1.00 0.00 H new ATOM 0 HG3 LYS A 15 14.616 17.996 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 15 16.085 17.557 -6.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.128 18.470 -7.789 1.00 0.00 H new ATOM 0 HE2 LYS A 15 16.791 20.038 -7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.776 20.506 -6.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.064 20.207 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.073 19.054 -4.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.057 18.601 -5.985 1.00 0.00 H new ATOM 304 N LYS A 16 10.588 17.446 -8.170 1.00 0.00 N ATOM 305 CA LYS A 16 9.918 17.335 -9.455 1.00 0.00 C ATOM 306 C LYS A 16 8.744 18.314 -9.498 1.00 0.00 C ATOM 307 O LYS A 16 8.593 19.066 -10.460 1.00 0.00 O ATOM 308 CB LYS A 16 9.520 15.884 -9.728 1.00 0.00 C ATOM 309 CG LYS A 16 9.749 15.519 -11.196 1.00 0.00 C ATOM 310 CD LYS A 16 9.259 16.634 -12.121 1.00 0.00 C ATOM 311 CE LYS A 16 10.425 17.501 -12.601 1.00 0.00 C ATOM 312 NZ LYS A 16 10.114 18.936 -12.419 1.00 0.00 N ATOM 0 H LYS A 16 10.528 16.613 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 16 10.595 17.612 -10.263 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.100 15.218 -9.089 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.471 15.737 -9.472 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.810 15.339 -11.368 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.226 14.592 -11.430 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.746 16.200 -12.980 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.532 17.254 -11.596 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.328 17.246 -12.047 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.628 17.298 -13.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.998 19.471 -12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.604 19.289 -13.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.521 19.058 -11.574 1.00 0.00 H new ATOM 326 N TYR A 17 7.941 18.274 -8.445 1.00 0.00 N ATOM 327 CA TYR A 17 6.785 19.148 -8.351 1.00 0.00 C ATOM 328 C TYR A 17 7.083 20.359 -7.464 1.00 0.00 C ATOM 329 O TYR A 17 7.208 21.479 -7.957 1.00 0.00 O ATOM 330 CB TYR A 17 5.678 18.315 -7.702 1.00 0.00 C ATOM 331 CG TYR A 17 4.443 18.125 -8.584 1.00 0.00 C ATOM 332 CD1 TYR A 17 4.537 17.403 -9.756 1.00 0.00 C ATOM 333 CD2 TYR A 17 3.234 18.676 -8.208 1.00 0.00 C ATOM 334 CE1 TYR A 17 3.374 17.224 -10.587 1.00 0.00 C ATOM 335 CE2 TYR A 17 2.072 18.497 -9.039 1.00 0.00 C ATOM 336 CZ TYR A 17 2.199 17.780 -10.187 1.00 0.00 C ATOM 337 OH TYR A 17 1.101 17.611 -10.972 1.00 0.00 O ATOM 0 H TYR A 17 8.069 17.649 -7.649 1.00 0.00 H new ATOM 0 HA TYR A 17 6.505 19.520 -9.336 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.080 17.336 -7.442 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.376 18.794 -6.770 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.483 16.972 -10.050 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.160 19.241 -7.291 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.434 16.661 -11.507 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.121 18.923 -8.757 1.00 0.00 H new ATOM 0 HH TYR A 17 0.333 18.061 -10.562 1.00 0.00 H new ATOM 347 N GLY A 18 7.188 20.092 -6.170 1.00 0.00 N ATOM 348 CA GLY A 18 7.469 21.146 -5.210 1.00 0.00 C ATOM 349 C GLY A 18 8.320 22.250 -5.840 1.00 0.00 C ATOM 350 O GLY A 18 9.086 22.920 -5.149 1.00 0.00 O ATOM 0 H GLY A 18 7.084 19.162 -5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.533 21.568 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.989 20.728 -4.348 1.00 0.00 H new TER 354 GLY A 18