USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 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=-0.00294 K(o=-0.0029,f=-2.6!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -7.18! C(o=-7.2!,f=-5.3!) 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 3.353 0.819 -1.066 1.00 0.00 C ATOM 4 O LYS A 1 4.455 0.273 -1.111 1.00 0.00 O ATOM 5 CB LYS A 1 1.192 0.481 -2.400 1.00 0.00 C ATOM 6 CG LYS A 1 0.536 -0.700 -3.118 1.00 0.00 C ATOM 7 CD LYS A 1 1.109 -0.874 -4.525 1.00 0.00 C ATOM 8 CE LYS A 1 2.531 -1.435 -4.473 1.00 0.00 C ATOM 9 NZ LYS A 1 2.553 -2.837 -4.946 1.00 0.00 N ATOM 0 H1 LYS A 1 0.454 -0.556 -0.118 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.905 -0.421 0.753 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.080 0.977 0.257 1.00 0.00 H new ATOM 0 HA LYS A 1 2.376 -1.014 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.423 1.153 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.793 1.053 -3.107 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.693 -1.612 -2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.541 -0.541 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.471 -1.544 -5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.112 0.086 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.191 -0.826 -5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.912 -1.383 -3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.526 -3.202 -4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.939 -3.418 -4.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.210 -2.878 -5.927 1.00 0.00 H new ATOM 23 N ASN A 2 3.166 2.115 -0.867 1.00 0.00 N ATOM 24 CA ASN A 2 4.291 3.015 -0.681 1.00 0.00 C ATOM 25 C ASN A 2 4.152 3.728 0.665 1.00 0.00 C ATOM 26 O ASN A 2 5.127 3.868 1.401 1.00 0.00 O ATOM 27 CB ASN A 2 4.333 4.080 -1.779 1.00 0.00 C ATOM 28 CG ASN A 2 4.906 3.508 -3.077 1.00 0.00 C ATOM 29 OD1 ASN A 2 4.622 2.390 -3.472 1.00 0.00 O ATOM 30 ND2 ASN A 2 5.727 4.336 -3.716 1.00 0.00 N ATOM 0 H ASN A 2 2.251 2.564 -0.830 1.00 0.00 H new ATOM 0 HA ASN A 2 5.205 2.423 -0.719 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.328 4.462 -1.958 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.940 4.923 -1.450 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.162 4.048 -4.593 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.922 5.260 -3.330 1.00 0.00 H new ATOM 37 N LEU A 3 2.931 4.159 0.946 1.00 0.00 N ATOM 38 CA LEU A 3 2.652 4.854 2.191 1.00 0.00 C ATOM 39 C LEU A 3 3.682 5.967 2.392 1.00 0.00 C ATOM 40 O LEU A 3 4.537 6.189 1.535 1.00 0.00 O ATOM 41 CB LEU A 3 2.584 3.863 3.355 1.00 0.00 C ATOM 42 CG LEU A 3 1.182 3.531 3.872 1.00 0.00 C ATOM 43 CD1 LEU A 3 0.495 4.779 4.431 1.00 0.00 C ATOM 44 CD2 LEU A 3 0.344 2.852 2.788 1.00 0.00 C ATOM 0 H LEU A 3 2.124 4.040 0.333 1.00 0.00 H new ATOM 0 HA LEU A 3 1.672 5.330 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.065 2.935 3.045 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.169 4.264 4.182 1.00 0.00 H new ATOM 0 HG LEU A 3 1.280 2.821 4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.499 4.516 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.085 5.181 5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.409 5.530 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.647 2.627 3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.251 3.518 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.830 1.927 2.479 1.00 0.00 H new ATOM 56 N ARG A 4 3.567 6.639 3.528 1.00 0.00 N ATOM 57 CA ARG A 4 4.478 7.724 3.851 1.00 0.00 C ATOM 58 C ARG A 4 3.966 9.040 3.265 1.00 0.00 C ATOM 59 O ARG A 4 4.374 9.439 2.175 1.00 0.00 O ATOM 60 CB ARG A 4 5.882 7.444 3.310 1.00 0.00 C ATOM 61 CG ARG A 4 6.259 5.974 3.498 1.00 0.00 C ATOM 62 CD ARG A 4 7.566 5.839 4.283 1.00 0.00 C ATOM 63 NE ARG A 4 8.691 5.590 3.355 1.00 0.00 N ATOM 64 CZ ARG A 4 9.978 5.810 3.658 1.00 0.00 C ATOM 65 NH1 ARG A 4 10.310 6.283 4.867 1.00 0.00 N ATOM 66 NH2 ARG A 4 10.932 5.556 2.753 1.00 0.00 N ATOM 0 H ARG A 4 2.857 6.453 4.236 1.00 0.00 H new ATOM 0 HA ARG A 4 4.528 7.802 4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.926 7.702 2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.606 8.077 3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.459 5.454 4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.364 5.494 2.525 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.751 6.748 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.487 5.021 4.999 1.00 0.00 H new ATOM 0 HE ARG A 4 8.474 5.228 2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.583 6.476 5.556 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.289 6.450 5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.679 5.195 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.911 5.723 2.984 1.00 0.00 H new ATOM 80 N ARG A 5 3.078 9.679 4.013 1.00 0.00 N ATOM 81 CA ARG A 5 2.505 10.942 3.581 1.00 0.00 C ATOM 82 C ARG A 5 1.264 10.696 2.721 1.00 0.00 C ATOM 83 O ARG A 5 0.389 11.555 2.627 1.00 0.00 O ATOM 84 CB ARG A 5 3.518 11.760 2.778 1.00 0.00 C ATOM 85 CG ARG A 5 3.359 13.256 3.056 1.00 0.00 C ATOM 86 CD ARG A 5 1.901 13.691 2.899 1.00 0.00 C ATOM 87 NE ARG A 5 1.804 15.167 2.950 1.00 0.00 N ATOM 88 CZ ARG A 5 0.695 15.836 3.292 1.00 0.00 C ATOM 89 NH1 ARG A 5 -0.419 15.165 3.616 1.00 0.00 N ATOM 90 NH2 ARG A 5 0.700 17.176 3.311 1.00 0.00 N ATOM 0 H ARG A 5 2.741 9.345 4.916 1.00 0.00 H new ATOM 0 HA ARG A 5 2.228 11.502 4.474 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.530 11.445 3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.384 11.568 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.702 13.480 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.988 13.826 2.372 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.504 13.325 1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.295 13.251 3.691 1.00 0.00 H new ATOM 0 HE ARG A 5 2.634 15.709 2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.422 14.145 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.264 15.674 3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.548 17.686 3.065 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.144 17.686 3.571 1.00 0.00 H new ATOM 104 N ILE A 6 1.226 9.517 2.116 1.00 0.00 N ATOM 105 CA ILE A 6 0.106 9.147 1.268 1.00 0.00 C ATOM 106 C ILE A 6 -1.174 9.781 1.815 1.00 0.00 C ATOM 107 O ILE A 6 -2.060 10.159 1.050 1.00 0.00 O ATOM 108 CB ILE A 6 0.026 7.626 1.121 1.00 0.00 C ATOM 109 CG1 ILE A 6 1.202 7.091 0.302 1.00 0.00 C ATOM 110 CG2 ILE A 6 -1.322 7.203 0.533 1.00 0.00 C ATOM 111 CD1 ILE A 6 0.816 5.810 -0.440 1.00 0.00 C ATOM 0 H ILE A 6 1.953 8.806 2.197 1.00 0.00 H new ATOM 0 HA ILE A 6 0.247 9.535 0.259 1.00 0.00 H new ATOM 0 HB ILE A 6 0.098 7.182 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.525 7.847 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.048 6.893 0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.353 6.118 0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.126 7.533 1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.448 7.656 -0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.670 5.451 -1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.517 5.048 0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.014 6.017 -1.115 1.00 0.00 H new ATOM 123 N THR A 7 -1.231 9.877 3.135 1.00 0.00 N ATOM 124 CA THR A 7 -2.388 10.459 3.794 1.00 0.00 C ATOM 125 C THR A 7 -2.944 11.621 2.968 1.00 0.00 C ATOM 126 O THR A 7 -4.153 11.848 2.945 1.00 0.00 O ATOM 127 CB THR A 7 -1.973 10.863 5.210 1.00 0.00 C ATOM 128 OG1 THR A 7 -2.485 9.819 6.034 1.00 0.00 O ATOM 129 CG2 THR A 7 -2.703 12.116 5.699 1.00 0.00 C ATOM 0 H THR A 7 -0.495 9.561 3.766 1.00 0.00 H new ATOM 0 HA THR A 7 -3.202 9.739 3.872 1.00 0.00 H new ATOM 0 HB THR A 7 -0.897 11.036 5.237 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.259 10.000 6.970 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.372 12.359 6.709 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.480 12.950 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.777 11.933 5.704 1.00 0.00 H new ATOM 137 N ARG A 8 -2.035 12.325 2.311 1.00 0.00 N ATOM 138 CA ARG A 8 -2.419 13.458 1.486 1.00 0.00 C ATOM 139 C ARG A 8 -3.263 12.989 0.299 1.00 0.00 C ATOM 140 O ARG A 8 -4.327 13.545 0.031 1.00 0.00 O ATOM 141 CB ARG A 8 -1.188 14.202 0.965 1.00 0.00 C ATOM 142 CG ARG A 8 -1.454 15.706 0.875 1.00 0.00 C ATOM 143 CD ARG A 8 -2.212 16.054 -0.408 1.00 0.00 C ATOM 144 NE ARG A 8 -2.507 17.503 -0.445 1.00 0.00 N ATOM 145 CZ ARG A 8 -3.201 18.104 -1.422 1.00 0.00 C ATOM 146 NH1 ARG A 8 -3.674 17.384 -2.447 1.00 0.00 N ATOM 147 NH2 ARG A 8 -3.420 19.425 -1.372 1.00 0.00 N ATOM 0 H ARG A 8 -1.033 12.133 2.333 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.004 14.137 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.341 14.018 1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.915 13.818 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.031 16.029 1.741 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.509 16.248 0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.619 15.773 -1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.140 15.484 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.161 18.081 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.506 16.379 -2.484 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.202 17.841 -3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.059 19.973 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.948 19.883 -2.115 1.00 0.00 H new ATOM 161 N LYS A 9 -2.756 11.970 -0.380 1.00 0.00 N ATOM 162 CA LYS A 9 -3.450 11.419 -1.532 1.00 0.00 C ATOM 163 C LYS A 9 -4.786 10.824 -1.081 1.00 0.00 C ATOM 164 O LYS A 9 -5.754 10.816 -1.840 1.00 0.00 O ATOM 165 CB LYS A 9 -2.553 10.426 -2.273 1.00 0.00 C ATOM 166 CG LYS A 9 -1.624 11.149 -3.250 1.00 0.00 C ATOM 167 CD LYS A 9 -1.671 10.499 -4.634 1.00 0.00 C ATOM 168 CE LYS A 9 -0.270 10.405 -5.243 1.00 0.00 C ATOM 169 NZ LYS A 9 -0.348 9.987 -6.661 1.00 0.00 N ATOM 0 H LYS A 9 -1.873 11.512 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.678 12.205 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.961 9.859 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.169 9.708 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.915 12.197 -3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.603 11.129 -2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.106 9.502 -4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.319 11.080 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.230 11.371 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.331 9.691 -4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.611 9.928 -7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.807 9.056 -6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.903 10.683 -7.198 1.00 0.00 H new ATOM 183 N ILE A 10 -4.795 10.340 0.153 1.00 0.00 N ATOM 184 CA ILE A 10 -5.996 9.744 0.714 1.00 0.00 C ATOM 185 C ILE A 10 -7.121 10.781 0.716 1.00 0.00 C ATOM 186 O ILE A 10 -8.221 10.509 0.238 1.00 0.00 O ATOM 187 CB ILE A 10 -5.704 9.150 2.093 1.00 0.00 C ATOM 188 CG1 ILE A 10 -4.470 8.247 2.052 1.00 0.00 C ATOM 189 CG2 ILE A 10 -6.930 8.420 2.646 1.00 0.00 C ATOM 190 CD1 ILE A 10 -4.842 6.830 1.609 1.00 0.00 C ATOM 0 H ILE A 10 -3.990 10.348 0.780 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.332 8.910 0.098 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.480 9.969 2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.732 8.664 1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.006 8.214 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.696 8.007 3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.761 9.120 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.208 7.612 1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.947 6.208 1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.561 6.407 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.283 6.864 0.613 1.00 0.00 H new ATOM 202 N ILE A 11 -6.807 11.948 1.260 1.00 0.00 N ATOM 203 CA ILE A 11 -7.778 13.026 1.330 1.00 0.00 C ATOM 204 C ILE A 11 -8.055 13.550 -0.080 1.00 0.00 C ATOM 205 O ILE A 11 -9.174 13.962 -0.384 1.00 0.00 O ATOM 206 CB ILE A 11 -7.308 14.107 2.306 1.00 0.00 C ATOM 207 CG1 ILE A 11 -5.985 14.723 1.847 1.00 0.00 C ATOM 208 CG2 ILE A 11 -7.221 13.558 3.732 1.00 0.00 C ATOM 209 CD1 ILE A 11 -5.669 15.995 2.636 1.00 0.00 C ATOM 0 H ILE A 11 -5.894 12.170 1.656 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.725 12.660 1.726 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.049 14.906 2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.179 14.001 1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.037 14.954 0.783 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.885 14.346 4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.203 13.206 4.047 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.513 12.730 3.760 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.723 16.412 2.290 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.465 16.724 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.593 15.756 3.697 1.00 0.00 H new ATOM 221 N HIS A 12 -7.018 13.517 -0.904 1.00 0.00 N ATOM 222 CA HIS A 12 -7.137 13.983 -2.275 1.00 0.00 C ATOM 223 C HIS A 12 -8.203 13.164 -3.006 1.00 0.00 C ATOM 224 O HIS A 12 -9.145 13.723 -3.565 1.00 0.00 O ATOM 225 CB HIS A 12 -5.779 13.950 -2.979 1.00 0.00 C ATOM 226 CG HIS A 12 -5.868 13.933 -4.487 1.00 0.00 C ATOM 227 ND1 HIS A 12 -5.060 14.712 -5.295 1.00 0.00 N ATOM 228 CD2 HIS A 12 -6.678 13.222 -5.323 1.00 0.00 C ATOM 229 CE1 HIS A 12 -5.378 14.474 -6.559 1.00 0.00 C ATOM 230 NE2 HIS A 12 -6.381 13.551 -6.574 1.00 0.00 N ATOM 0 H HIS A 12 -6.092 13.175 -0.649 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.461 15.024 -2.282 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.200 14.820 -2.669 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.231 13.068 -2.648 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -4.341 15.360 -4.973 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.433 12.512 -5.019 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.923 14.931 -7.425 1.00 0.00 H new ATOM 239 N ILE A 13 -8.019 11.852 -2.976 1.00 0.00 N ATOM 240 CA ILE A 13 -8.954 10.951 -3.628 1.00 0.00 C ATOM 241 C ILE A 13 -10.385 11.396 -3.320 1.00 0.00 C ATOM 242 O ILE A 13 -11.140 11.742 -4.227 1.00 0.00 O ATOM 243 CB ILE A 13 -8.662 9.501 -3.235 1.00 0.00 C ATOM 244 CG1 ILE A 13 -7.197 9.146 -3.496 1.00 0.00 C ATOM 245 CG2 ILE A 13 -9.619 8.539 -3.942 1.00 0.00 C ATOM 246 CD1 ILE A 13 -7.065 8.205 -4.695 1.00 0.00 C ATOM 0 H ILE A 13 -7.237 11.392 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.833 10.995 -4.710 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.832 9.397 -2.163 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.626 10.056 -3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.770 8.675 -2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.390 7.515 -3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.646 8.777 -3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.504 8.639 -5.021 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.013 7.969 -4.858 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.617 7.286 -4.499 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.470 8.689 -5.584 1.00 0.00 H new ATOM 258 N ILE A 14 -10.714 11.372 -2.037 1.00 0.00 N ATOM 259 CA ILE A 14 -12.041 11.769 -1.597 1.00 0.00 C ATOM 260 C ILE A 14 -12.379 13.141 -2.185 1.00 0.00 C ATOM 261 O ILE A 14 -13.498 13.365 -2.644 1.00 0.00 O ATOM 262 CB ILE A 14 -12.139 11.712 -0.071 1.00 0.00 C ATOM 263 CG1 ILE A 14 -11.413 10.484 0.480 1.00 0.00 C ATOM 264 CG2 ILE A 14 -13.598 11.769 0.386 1.00 0.00 C ATOM 265 CD1 ILE A 14 -11.522 9.303 -0.487 1.00 0.00 C ATOM 0 H ILE A 14 -10.085 11.084 -1.288 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.791 11.070 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 14 -11.639 12.590 0.337 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.363 10.724 0.650 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.838 10.209 1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -13.640 11.727 1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -14.051 12.698 0.041 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -14.143 10.922 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.997 8.443 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -12.572 9.051 -0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -11.075 9.573 -1.443 1.00 0.00 H new ATOM 277 N LYS A 15 -11.391 14.023 -2.150 1.00 0.00 N ATOM 278 CA LYS A 15 -11.570 15.367 -2.674 1.00 0.00 C ATOM 279 C LYS A 15 -11.529 15.324 -4.202 1.00 0.00 C ATOM 280 O LYS A 15 -11.803 16.325 -4.863 1.00 0.00 O ATOM 281 CB LYS A 15 -10.546 16.323 -2.057 1.00 0.00 C ATOM 282 CG LYS A 15 -11.232 17.361 -1.167 1.00 0.00 C ATOM 283 CD LYS A 15 -10.287 17.850 -0.067 1.00 0.00 C ATOM 284 CE LYS A 15 -10.273 16.879 1.115 1.00 0.00 C ATOM 285 NZ LYS A 15 -9.376 17.376 2.183 1.00 0.00 N ATOM 0 H LYS A 15 -10.465 13.834 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.547 15.759 -2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.822 15.757 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.991 16.827 -2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.559 18.206 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.125 16.927 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.279 17.954 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.599 18.838 0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.283 16.759 1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.941 15.896 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.378 16.705 2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.410 17.468 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.710 18.304 2.512 1.00 0.00 H new ATOM 299 N LYS A 16 -11.184 14.154 -4.721 1.00 0.00 N ATOM 300 CA LYS A 16 -11.103 13.968 -6.159 1.00 0.00 C ATOM 301 C LYS A 16 -12.157 12.949 -6.597 1.00 0.00 C ATOM 302 O LYS A 16 -12.756 13.089 -7.662 1.00 0.00 O ATOM 303 CB LYS A 16 -9.678 13.594 -6.572 1.00 0.00 C ATOM 304 CG LYS A 16 -9.105 14.618 -7.554 1.00 0.00 C ATOM 305 CD LYS A 16 -10.152 15.027 -8.592 1.00 0.00 C ATOM 306 CE LYS A 16 -9.525 15.156 -9.982 1.00 0.00 C ATOM 307 NZ LYS A 16 -10.537 14.904 -11.033 1.00 0.00 N ATOM 0 H LYS A 16 -10.957 13.326 -4.170 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.326 14.901 -6.677 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.043 13.537 -5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.676 12.605 -7.030 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.764 15.499 -7.009 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.234 14.197 -8.057 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.952 14.287 -8.617 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.604 15.976 -8.303 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.104 16.154 -10.106 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.703 14.448 -10.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.095 14.996 -11.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.920 13.943 -10.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.308 15.596 -10.945 1.00 0.00 H new ATOM 321 N TYR A 17 -12.352 11.947 -5.753 1.00 0.00 N ATOM 322 CA TYR A 17 -13.323 10.905 -6.039 1.00 0.00 C ATOM 323 C TYR A 17 -14.632 11.153 -5.287 1.00 0.00 C ATOM 324 O TYR A 17 -15.715 10.968 -5.839 1.00 0.00 O ATOM 325 CB TYR A 17 -12.701 9.599 -5.539 1.00 0.00 C ATOM 326 CG TYR A 17 -12.196 8.683 -6.656 1.00 0.00 C ATOM 327 CD1 TYR A 17 -11.300 9.163 -7.590 1.00 0.00 C ATOM 328 CD2 TYR A 17 -12.636 7.377 -6.729 1.00 0.00 C ATOM 329 CE1 TYR A 17 -10.825 8.301 -8.641 1.00 0.00 C ATOM 330 CE2 TYR A 17 -12.160 6.515 -7.780 1.00 0.00 C ATOM 331 CZ TYR A 17 -11.278 7.020 -8.684 1.00 0.00 C ATOM 332 OH TYR A 17 -10.829 6.205 -9.676 1.00 0.00 O ATOM 0 H TYR A 17 -11.854 11.835 -4.870 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.553 10.878 -7.104 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.871 9.835 -4.874 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -13.440 9.060 -4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.955 10.185 -7.532 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -13.337 7.001 -5.998 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.125 8.664 -9.379 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.496 5.491 -7.849 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.236 5.319 -9.581 1.00 0.00 H new ATOM 342 N GLY A 18 -14.489 11.569 -4.037 1.00 0.00 N ATOM 343 CA GLY A 18 -15.646 11.845 -3.203 1.00 0.00 C ATOM 344 C GLY A 18 -16.811 10.919 -3.558 1.00 0.00 C ATOM 345 O GLY A 18 -17.228 10.099 -2.742 1.00 0.00 O ATOM 0 H GLY A 18 -13.589 11.722 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.381 11.716 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.951 12.884 -3.330 1.00 0.00 H new TER 349 GLY A 18