USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.62! C(o=-2.6!,f=-4.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -8.25! C(o=-8.2!,f=-6.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00778) 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 3.473 -0.564 -0.994 1.00 0.00 C ATOM 4 O LYS A 1 4.361 0.151 -0.533 1.00 0.00 O ATOM 5 CB LYS A 1 2.076 1.397 -1.869 1.00 0.00 C ATOM 6 CG LYS A 1 1.700 1.338 -3.350 1.00 0.00 C ATOM 7 CD LYS A 1 2.174 2.592 -4.088 1.00 0.00 C ATOM 8 CE LYS A 1 0.986 3.399 -4.615 1.00 0.00 C ATOM 9 NZ LYS A 1 0.449 2.785 -5.850 1.00 0.00 N ATOM 0 H1 LYS A 1 0.373 0.383 -0.167 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.249 -0.973 0.359 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.817 0.590 0.701 1.00 0.00 H new ATOM 0 HA LYS A 1 1.593 -0.650 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.373 2.038 -1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.063 1.846 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.144 0.454 -3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.619 1.240 -3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.769 3.211 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.822 2.307 -4.917 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.205 3.446 -3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.296 4.424 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.357 3.345 -6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.191 2.763 -6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.134 1.815 -5.647 1.00 0.00 H new ATOM 23 N ASN A 2 3.626 -1.842 -1.309 1.00 0.00 N ATOM 24 CA ASN A 2 4.903 -2.511 -1.123 1.00 0.00 C ATOM 25 C ASN A 2 6.033 -1.565 -1.534 1.00 0.00 C ATOM 26 O ASN A 2 5.837 -0.682 -2.367 1.00 0.00 O ATOM 27 CB ASN A 2 4.998 -3.767 -1.991 1.00 0.00 C ATOM 28 CG ASN A 2 4.539 -3.481 -3.422 1.00 0.00 C ATOM 29 OD1 ASN A 2 4.283 -2.351 -3.805 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.448 -4.564 -4.189 1.00 0.00 N ATOM 0 H ASN A 2 2.887 -2.432 -1.692 1.00 0.00 H new ATOM 0 HA ASN A 2 4.988 -2.791 -0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.026 -4.130 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.385 -4.558 -1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.149 -4.477 -5.160 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.677 -5.481 -3.806 1.00 0.00 H new ATOM 37 N LEU A 3 7.192 -1.783 -0.929 1.00 0.00 N ATOM 38 CA LEU A 3 8.354 -0.961 -1.221 1.00 0.00 C ATOM 39 C LEU A 3 8.242 0.362 -0.462 1.00 0.00 C ATOM 40 O LEU A 3 8.923 1.332 -0.792 1.00 0.00 O ATOM 41 CB LEU A 3 8.523 -0.790 -2.732 1.00 0.00 C ATOM 42 CG LEU A 3 8.862 -2.059 -3.517 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.282 -2.533 -3.206 1.00 0.00 C ATOM 44 CD2 LEU A 3 7.823 -3.153 -3.264 1.00 0.00 C ATOM 0 H LEU A 3 7.351 -2.517 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 3 9.264 -1.451 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.601 -0.372 -3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.309 -0.056 -2.909 1.00 0.00 H new ATOM 0 HG LEU A 3 8.828 -1.823 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.497 -3.436 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.994 -1.753 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.369 -2.748 -2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.087 -4.044 -3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.801 -3.395 -2.201 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.840 -2.801 -3.577 1.00 0.00 H new ATOM 56 N ARG A 4 7.377 0.360 0.542 1.00 0.00 N ATOM 57 CA ARG A 4 7.167 1.548 1.352 1.00 0.00 C ATOM 58 C ARG A 4 8.510 2.143 1.780 1.00 0.00 C ATOM 59 O ARG A 4 8.729 3.346 1.648 1.00 0.00 O ATOM 60 CB ARG A 4 6.339 1.226 2.598 1.00 0.00 C ATOM 61 CG ARG A 4 5.043 0.504 2.223 1.00 0.00 C ATOM 62 CD ARG A 4 4.142 0.326 3.447 1.00 0.00 C ATOM 63 NE ARG A 4 4.532 -0.894 4.190 1.00 0.00 N ATOM 64 CZ ARG A 4 5.496 -0.931 5.120 1.00 0.00 C ATOM 65 NH1 ARG A 4 6.174 0.184 5.427 1.00 0.00 N ATOM 66 NH2 ARG A 4 5.782 -2.082 5.743 1.00 0.00 N ATOM 0 H ARG A 4 6.813 -0.446 0.813 1.00 0.00 H new ATOM 0 HA ARG A 4 6.622 2.271 0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.923 0.604 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.105 2.147 3.132 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.515 1.072 1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.276 -0.470 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.220 1.198 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.100 0.254 3.135 1.00 0.00 H new ATOM 0 HE ARG A 4 4.036 -1.760 3.981 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.956 1.060 4.953 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.908 0.156 6.135 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.266 -2.930 5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.516 -2.110 6.451 1.00 0.00 H new ATOM 80 N ARG A 5 9.373 1.273 2.283 1.00 0.00 N ATOM 81 CA ARG A 5 10.688 1.698 2.731 1.00 0.00 C ATOM 82 C ARG A 5 11.511 2.214 1.549 1.00 0.00 C ATOM 83 O ARG A 5 12.351 3.097 1.711 1.00 0.00 O ATOM 84 CB ARG A 5 11.439 0.547 3.403 1.00 0.00 C ATOM 85 CG ARG A 5 10.675 0.032 4.624 1.00 0.00 C ATOM 86 CD ARG A 5 11.635 -0.340 5.756 1.00 0.00 C ATOM 87 NE ARG A 5 11.035 0.009 7.063 1.00 0.00 N ATOM 88 CZ ARG A 5 11.724 0.086 8.210 1.00 0.00 C ATOM 89 NH1 ARG A 5 13.041 -0.160 8.217 1.00 0.00 N ATOM 90 NH2 ARG A 5 11.096 0.409 9.349 1.00 0.00 N ATOM 0 H ARG A 5 9.187 0.276 2.390 1.00 0.00 H new ATOM 0 HA ARG A 5 10.548 2.499 3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 5 11.581 -0.265 2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 5 12.431 0.883 3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.978 0.795 4.970 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.081 -0.839 4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.856 -1.407 5.721 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.581 0.186 5.629 1.00 0.00 H new ATOM 0 HE ARG A 5 10.034 0.203 7.093 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.519 -0.406 7.350 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.566 -0.102 9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.093 0.596 9.343 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.621 0.467 10.222 1.00 0.00 H new ATOM 104 N ILE A 6 11.240 1.640 0.386 1.00 0.00 N ATOM 105 CA ILE A 6 11.945 2.030 -0.823 1.00 0.00 C ATOM 106 C ILE A 6 11.277 3.271 -1.419 1.00 0.00 C ATOM 107 O ILE A 6 11.958 4.204 -1.842 1.00 0.00 O ATOM 108 CB ILE A 6 12.033 0.853 -1.796 1.00 0.00 C ATOM 109 CG1 ILE A 6 12.619 -0.383 -1.110 1.00 0.00 C ATOM 110 CG2 ILE A 6 12.818 1.237 -3.052 1.00 0.00 C ATOM 111 CD1 ILE A 6 14.024 -0.687 -1.634 1.00 0.00 C ATOM 0 H ILE A 6 10.542 0.908 0.255 1.00 0.00 H new ATOM 0 HA ILE A 6 12.975 2.301 -0.592 1.00 0.00 H new ATOM 0 HB ILE A 6 11.022 0.597 -2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.656 -0.222 -0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.969 -1.241 -1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.866 0.382 -3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.320 2.067 -3.553 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.828 1.535 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 6 14.417 -1.570 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.980 -0.871 -2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.677 0.163 -1.438 1.00 0.00 H new ATOM 123 N ILE A 7 9.952 3.242 -1.434 1.00 0.00 N ATOM 124 CA ILE A 7 9.185 4.353 -1.971 1.00 0.00 C ATOM 125 C ILE A 7 9.529 5.627 -1.195 1.00 0.00 C ATOM 126 O ILE A 7 9.915 6.633 -1.788 1.00 0.00 O ATOM 127 CB ILE A 7 7.692 4.020 -1.976 1.00 0.00 C ATOM 128 CG1 ILE A 7 7.421 2.727 -2.748 1.00 0.00 C ATOM 129 CG2 ILE A 7 6.871 5.193 -2.516 1.00 0.00 C ATOM 130 CD1 ILE A 7 6.021 2.739 -3.363 1.00 0.00 C ATOM 0 H ILE A 7 9.390 2.466 -1.083 1.00 0.00 H new ATOM 0 HA ILE A 7 9.451 4.532 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 7 7.376 3.852 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.166 2.606 -3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.521 1.872 -2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.813 4.930 -2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.032 6.069 -1.888 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.183 5.416 -3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.854 1.809 -3.906 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.277 2.836 -2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.932 3.581 -4.050 1.00 0.00 H new ATOM 142 N ARG A 8 9.376 5.541 0.118 1.00 0.00 N ATOM 143 CA ARG A 8 9.665 6.674 0.980 1.00 0.00 C ATOM 144 C ARG A 8 11.174 6.911 1.057 1.00 0.00 C ATOM 145 O ARG A 8 11.618 8.001 1.417 1.00 0.00 O ATOM 146 CB ARG A 8 9.119 6.446 2.391 1.00 0.00 C ATOM 147 CG ARG A 8 10.086 5.601 3.223 1.00 0.00 C ATOM 148 CD ARG A 8 10.346 6.248 4.586 1.00 0.00 C ATOM 149 NE ARG A 8 9.645 5.491 5.647 1.00 0.00 N ATOM 150 CZ ARG A 8 8.353 5.661 5.962 1.00 0.00 C ATOM 151 NH1 ARG A 8 7.614 6.560 5.299 1.00 0.00 N ATOM 152 NH2 ARG A 8 7.801 4.930 6.940 1.00 0.00 N ATOM 0 H ARG A 8 9.056 4.704 0.606 1.00 0.00 H new ATOM 0 HA ARG A 8 9.178 7.550 0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.955 7.406 2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.151 5.948 2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.673 4.602 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.027 5.485 2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.417 6.269 4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.003 7.282 4.578 1.00 0.00 H new ATOM 0 HE ARG A 8 10.178 4.797 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.034 7.116 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.631 6.689 5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.364 4.245 7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.818 5.059 7.180 1.00 0.00 H new ATOM 166 N LYS A 9 11.922 5.873 0.714 1.00 0.00 N ATOM 167 CA LYS A 9 13.373 5.954 0.739 1.00 0.00 C ATOM 168 C LYS A 9 13.826 7.164 -0.081 1.00 0.00 C ATOM 169 O LYS A 9 14.417 8.098 0.458 1.00 0.00 O ATOM 170 CB LYS A 9 13.992 4.633 0.279 1.00 0.00 C ATOM 171 CG LYS A 9 14.666 3.908 1.446 1.00 0.00 C ATOM 172 CD LYS A 9 16.143 4.295 1.552 1.00 0.00 C ATOM 173 CE LYS A 9 16.444 4.944 2.905 1.00 0.00 C ATOM 174 NZ LYS A 9 17.052 3.959 3.828 1.00 0.00 N ATOM 0 H LYS A 9 11.551 4.971 0.417 1.00 0.00 H new ATOM 0 HA LYS A 9 13.728 6.108 1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.220 3.996 -0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.723 4.824 -0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.154 4.154 2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.578 2.830 1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.765 3.409 1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.400 4.985 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.120 5.788 2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.525 5.338 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 17.250 4.415 4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.394 3.166 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.939 3.602 3.420 1.00 0.00 H new ATOM 188 N GLY A 10 13.532 7.107 -1.372 1.00 0.00 N ATOM 189 CA GLY A 10 13.901 8.186 -2.272 1.00 0.00 C ATOM 190 C GLY A 10 13.499 9.545 -1.693 1.00 0.00 C ATOM 191 O GLY A 10 14.158 10.552 -1.948 1.00 0.00 O ATOM 0 H GLY A 10 13.042 6.330 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 10 14.976 8.166 -2.448 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.417 8.041 -3.238 1.00 0.00 H new ATOM 195 N ILE A 11 12.420 9.529 -0.925 1.00 0.00 N ATOM 196 CA ILE A 11 11.922 10.747 -0.309 1.00 0.00 C ATOM 197 C ILE A 11 12.713 11.025 0.971 1.00 0.00 C ATOM 198 O ILE A 11 13.415 12.031 1.065 1.00 0.00 O ATOM 199 CB ILE A 11 10.410 10.657 -0.090 1.00 0.00 C ATOM 200 CG1 ILE A 11 9.736 9.894 -1.232 1.00 0.00 C ATOM 201 CG2 ILE A 11 9.802 12.047 0.108 1.00 0.00 C ATOM 202 CD1 ILE A 11 8.214 10.041 -1.165 1.00 0.00 C ATOM 0 H ILE A 11 11.876 8.692 -0.715 1.00 0.00 H new ATOM 0 HA ILE A 11 12.075 11.599 -0.971 1.00 0.00 H new ATOM 0 HB ILE A 11 10.229 10.093 0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.100 10.268 -2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.006 8.839 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.727 11.955 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.254 12.521 0.979 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.992 12.656 -0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.759 9.489 -1.988 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.851 9.644 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.946 11.095 -1.243 1.00 0.00 H new ATOM 214 N HIS A 12 12.572 10.117 1.925 1.00 0.00 N ATOM 215 CA HIS A 12 13.265 10.252 3.196 1.00 0.00 C ATOM 216 C HIS A 12 13.545 11.730 3.472 1.00 0.00 C ATOM 217 O HIS A 12 14.684 12.181 3.362 1.00 0.00 O ATOM 218 CB HIS A 12 14.531 9.394 3.218 1.00 0.00 C ATOM 219 CG HIS A 12 14.370 8.079 3.943 1.00 0.00 C ATOM 220 ND1 HIS A 12 15.301 7.604 4.850 1.00 0.00 N ATOM 221 CD2 HIS A 12 13.376 7.146 3.887 1.00 0.00 C ATOM 222 CE1 HIS A 12 14.877 6.436 5.312 1.00 0.00 C ATOM 223 NE2 HIS A 12 13.684 6.154 4.713 1.00 0.00 N ATOM 0 H HIS A 12 11.988 9.285 1.844 1.00 0.00 H new ATOM 0 HA HIS A 12 12.631 9.881 4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.841 9.196 2.192 1.00 0.00 H new ATOM 0 HB3 HIS A 12 15.334 9.961 3.689 1.00 0.00 H new ATOM 0 HD1 HIS A 12 16.166 8.073 5.118 1.00 0.00 H new ATOM 0 HD2 HIS A 12 12.489 7.205 3.274 1.00 0.00 H new ATOM 0 HE1 HIS A 12 15.386 5.817 6.035 1.00 0.00 H new ATOM 232 N ILE A 13 12.487 12.444 3.827 1.00 0.00 N ATOM 233 CA ILE A 13 12.605 13.862 4.121 1.00 0.00 C ATOM 234 C ILE A 13 12.183 14.115 5.569 1.00 0.00 C ATOM 235 O ILE A 13 12.894 14.783 6.319 1.00 0.00 O ATOM 236 CB ILE A 13 11.821 14.688 3.099 1.00 0.00 C ATOM 237 CG1 ILE A 13 11.011 13.783 2.168 1.00 0.00 C ATOM 238 CG2 ILE A 13 12.749 15.625 2.323 1.00 0.00 C ATOM 239 CD1 ILE A 13 10.062 14.604 1.293 1.00 0.00 C ATOM 0 H ILE A 13 11.544 12.067 3.918 1.00 0.00 H new ATOM 0 HA ILE A 13 13.642 14.185 4.030 1.00 0.00 H new ATOM 0 HB ILE A 13 11.110 15.314 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.687 13.207 1.536 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.439 13.067 2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.166 16.200 1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.242 16.305 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.500 15.038 1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.499 13.936 0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 13 9.371 15.160 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.639 15.302 0.686 1.00 0.00 H new ATOM 251 N ILE A 14 11.028 13.569 5.920 1.00 0.00 N ATOM 252 CA ILE A 14 10.503 13.727 7.266 1.00 0.00 C ATOM 253 C ILE A 14 11.577 13.322 8.278 1.00 0.00 C ATOM 254 O ILE A 14 11.508 13.702 9.446 1.00 0.00 O ATOM 255 CB ILE A 14 9.189 12.959 7.422 1.00 0.00 C ATOM 256 CG1 ILE A 14 8.159 13.419 6.389 1.00 0.00 C ATOM 257 CG2 ILE A 14 8.656 13.071 8.852 1.00 0.00 C ATOM 258 CD1 ILE A 14 7.195 14.443 6.993 1.00 0.00 C ATOM 0 H ILE A 14 10.441 13.016 5.295 1.00 0.00 H new ATOM 0 HA ILE A 14 10.259 14.771 7.460 1.00 0.00 H new ATOM 0 HB ILE A 14 9.385 11.904 7.233 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.670 13.857 5.531 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.599 12.559 6.022 1.00 0.00 H new ATOM 0 HG21 ILE A 14 7.721 12.517 8.936 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.387 12.657 9.546 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.479 14.119 9.093 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.473 14.753 6.237 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.668 13.994 7.835 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.756 15.312 7.337 1.00 0.00 H new ATOM 270 N LYS A 15 12.543 12.557 7.793 1.00 0.00 N ATOM 271 CA LYS A 15 13.630 12.097 8.641 1.00 0.00 C ATOM 272 C LYS A 15 14.685 13.199 8.754 1.00 0.00 C ATOM 273 O LYS A 15 15.371 13.304 9.770 1.00 0.00 O ATOM 274 CB LYS A 15 14.183 10.766 8.127 1.00 0.00 C ATOM 275 CG LYS A 15 15.576 10.949 7.520 1.00 0.00 C ATOM 276 CD LYS A 15 16.456 9.727 7.789 1.00 0.00 C ATOM 277 CE LYS A 15 16.927 9.699 9.244 1.00 0.00 C ATOM 278 NZ LYS A 15 18.400 9.825 9.314 1.00 0.00 N ATOM 0 H LYS A 15 12.596 12.244 6.824 1.00 0.00 H new ATOM 0 HA LYS A 15 13.268 11.898 9.650 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.230 10.047 8.945 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.508 10.352 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 15 15.490 11.110 6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 15 16.045 11.839 7.939 1.00 0.00 H new ATOM 0 HD2 LYS A 15 15.899 8.817 7.566 1.00 0.00 H new ATOM 0 HD3 LYS A 15 17.319 9.743 7.124 1.00 0.00 H new ATOM 0 HE2 LYS A 15 16.460 10.512 9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 15 16.613 8.768 9.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.703 9.804 10.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 18.841 9.035 8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.692 10.725 8.882 1.00 0.00 H new ATOM 292 N LYS A 16 14.781 13.993 7.698 1.00 0.00 N ATOM 293 CA LYS A 16 15.741 15.083 7.666 1.00 0.00 C ATOM 294 C LYS A 16 15.085 16.351 8.217 1.00 0.00 C ATOM 295 O LYS A 16 15.398 17.457 7.779 1.00 0.00 O ATOM 296 CB LYS A 16 16.316 15.250 6.258 1.00 0.00 C ATOM 297 CG LYS A 16 16.383 13.906 5.531 1.00 0.00 C ATOM 298 CD LYS A 16 16.418 14.105 4.014 1.00 0.00 C ATOM 299 CE LYS A 16 17.156 12.954 3.327 1.00 0.00 C ATOM 300 NZ LYS A 16 18.621 13.130 3.454 1.00 0.00 N ATOM 0 H LYS A 16 14.210 13.903 6.858 1.00 0.00 H new ATOM 0 HA LYS A 16 16.593 14.859 8.308 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.698 15.945 5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.313 15.685 6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.270 13.359 5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.520 13.298 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.401 14.171 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.910 15.049 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.858 12.005 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.878 12.913 2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.108 12.399 2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.890 14.070 3.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.896 13.045 4.453 1.00 0.00 H new ATOM 314 N TYR A 17 14.187 16.148 9.170 1.00 0.00 N ATOM 315 CA TYR A 17 13.484 17.261 9.785 1.00 0.00 C ATOM 316 C TYR A 17 13.603 17.209 11.310 1.00 0.00 C ATOM 317 O TYR A 17 13.993 18.191 11.939 1.00 0.00 O ATOM 318 CB TYR A 17 12.013 17.098 9.394 1.00 0.00 C ATOM 319 CG TYR A 17 11.589 17.953 8.198 1.00 0.00 C ATOM 320 CD1 TYR A 17 12.206 17.782 6.975 1.00 0.00 C ATOM 321 CD2 TYR A 17 10.590 18.894 8.342 1.00 0.00 C ATOM 322 CE1 TYR A 17 11.807 18.586 5.850 1.00 0.00 C ATOM 323 CE2 TYR A 17 10.191 19.698 7.216 1.00 0.00 C ATOM 324 CZ TYR A 17 10.819 19.505 6.026 1.00 0.00 C ATOM 325 OH TYR A 17 10.442 20.264 4.962 1.00 0.00 O ATOM 0 H TYR A 17 13.930 15.229 9.531 1.00 0.00 H new ATOM 0 HA TYR A 17 13.902 18.211 9.452 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.823 16.050 9.164 1.00 0.00 H new ATOM 0 HB3 TYR A 17 11.389 17.355 10.250 1.00 0.00 H new ATOM 0 HD1 TYR A 17 12.988 17.045 6.862 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.108 19.027 9.299 1.00 0.00 H new ATOM 0 HE1 TYR A 17 12.281 18.463 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.410 20.438 7.315 1.00 0.00 H new ATOM 0 HH TYR A 17 9.726 20.876 5.234 1.00 0.00 H new ATOM 335 N GLY A 18 13.260 16.053 11.859 1.00 0.00 N ATOM 336 CA GLY A 18 13.323 15.861 13.298 1.00 0.00 C ATOM 337 C GLY A 18 14.694 16.265 13.845 1.00 0.00 C ATOM 338 O GLY A 18 15.427 15.429 14.370 1.00 0.00 O ATOM 0 H GLY A 18 12.938 15.240 11.334 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.546 16.452 13.782 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.125 14.816 13.538 1.00 0.00 H new TER 342 GLY A 18