USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 257 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+ 129:sc= 0.0684 (180deg=-0.048) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.524 K(o=0.52,f=-11!) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0156 (180deg=-0.178) USER MOD Single : A 5 GLN : amide:sc= 0.0594 X(o=0.059,f=-0.064) USER MOD Single : A 6 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 ASN : amide:sc= -1.5 K(o=-1.5,f=-2!) USER MOD Single : A 12 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 19 SER OG : rot 85:sc= 0.182 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.935 8.350 -5.447 1.00 0.00 N ATOM 2 CA LYS A 1 -21.537 6.925 -5.408 1.00 0.00 C ATOM 3 C LYS A 1 -20.771 6.629 -4.125 1.00 0.00 C ATOM 4 O LYS A 1 -20.139 7.516 -3.552 1.00 0.00 O ATOM 5 CB LYS A 1 -20.676 6.578 -6.629 1.00 0.00 C ATOM 6 CG LYS A 1 -19.355 7.327 -6.692 1.00 0.00 C ATOM 7 CD LYS A 1 -18.548 6.927 -7.916 1.00 0.00 C ATOM 8 CE LYS A 1 -17.193 7.615 -7.944 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.409 7.243 -9.150 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.644 8.767 -6.354 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.967 8.425 -5.347 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.474 8.861 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.437 6.311 -5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.474 5.507 -6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.245 6.791 -7.534 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.544 8.400 -6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.777 7.124 -5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.408 5.846 -7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.104 7.182 -8.818 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.334 8.696 -7.921 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.631 7.348 -7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.492 7.733 -9.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.253 6.215 -9.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.933 7.521 -10.004 1.00 0.00 H new ATOM 25 N ILE A 2 -20.836 5.386 -3.671 1.00 0.00 N ATOM 26 CA ILE A 2 -20.148 4.982 -2.463 1.00 0.00 C ATOM 27 C ILE A 2 -18.905 4.173 -2.809 1.00 0.00 C ATOM 28 O ILE A 2 -18.958 3.259 -3.635 1.00 0.00 O ATOM 29 CB ILE A 2 -21.070 4.139 -1.553 1.00 0.00 C ATOM 30 CG1 ILE A 2 -22.254 4.975 -1.052 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.286 3.561 -0.388 1.00 0.00 C ATOM 32 CD1 ILE A 2 -21.854 6.187 -0.237 1.00 0.00 C ATOM 0 H ILE A 2 -21.362 4.640 -4.126 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.858 5.886 -1.927 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.467 3.312 -2.141 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -22.841 5.305 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.902 4.341 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -20.952 2.971 0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.487 2.925 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -19.856 4.372 0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -22.748 6.724 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.294 5.866 0.641 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -21.232 6.844 -0.844 1.00 0.00 H new ATOM 44 N ASN A 3 -17.790 4.524 -2.193 1.00 0.00 N ATOM 45 CA ASN A 3 -16.550 3.799 -2.395 1.00 0.00 C ATOM 46 C ASN A 3 -16.128 3.114 -1.106 1.00 0.00 C ATOM 47 O ASN A 3 -15.988 3.754 -0.065 1.00 0.00 O ATOM 48 CB ASN A 3 -15.450 4.748 -2.868 1.00 0.00 C ATOM 49 CG ASN A 3 -14.158 4.042 -3.261 1.00 0.00 C ATOM 50 OD1 ASN A 3 -13.847 2.949 -2.791 1.00 0.00 O ATOM 51 ND2 ASN A 3 -13.382 4.675 -4.123 1.00 0.00 N ATOM 0 H ASN A 3 -17.719 5.310 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.712 3.041 -3.162 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -15.816 5.318 -3.722 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.235 5.465 -2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.498 4.258 -4.416 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.667 5.581 -4.496 1.00 0.00 H new ATOM 58 N LYS A 4 -15.974 1.804 -1.184 1.00 0.00 N ATOM 59 CA LYS A 4 -15.417 1.009 -0.093 1.00 0.00 C ATOM 60 C LYS A 4 -14.222 0.205 -0.592 1.00 0.00 C ATOM 61 O LYS A 4 -13.407 -0.272 0.200 1.00 0.00 O ATOM 62 CB LYS A 4 -16.469 0.057 0.493 1.00 0.00 C ATOM 63 CG LYS A 4 -17.664 0.757 1.123 1.00 0.00 C ATOM 64 CD LYS A 4 -17.225 1.749 2.183 1.00 0.00 C ATOM 65 CE LYS A 4 -18.412 2.362 2.908 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.156 1.362 3.719 1.00 0.00 N ATOM 0 H LYS A 4 -16.231 1.256 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.096 1.693 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -16.825 -0.604 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.994 -0.573 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.234 1.274 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -18.329 0.017 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -16.578 1.249 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.635 2.539 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.063 3.165 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.087 2.811 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.811 1.853 4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.694 0.735 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.484 0.798 4.277 1.00 0.00 H new ATOM 80 N GLN A 5 -14.118 0.068 -1.910 1.00 0.00 N ATOM 81 CA GLN A 5 -13.017 -0.651 -2.526 1.00 0.00 C ATOM 82 C GLN A 5 -11.698 0.017 -2.181 1.00 0.00 C ATOM 83 O GLN A 5 -10.696 -0.653 -1.964 1.00 0.00 O ATOM 84 CB GLN A 5 -13.194 -0.692 -4.040 1.00 0.00 C ATOM 85 CG GLN A 5 -12.123 -1.492 -4.771 1.00 0.00 C ATOM 86 CD GLN A 5 -12.079 -2.950 -4.351 1.00 0.00 C ATOM 87 OE1 GLN A 5 -12.761 -3.797 -4.929 1.00 0.00 O ATOM 88 NE2 GLN A 5 -11.268 -3.255 -3.349 1.00 0.00 N ATOM 0 H GLN A 5 -14.791 0.451 -2.574 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.011 -1.671 -2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -14.171 -1.119 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -13.194 0.329 -4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.304 -1.434 -5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.149 -1.037 -4.587 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.720 -2.524 -2.896 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.192 -4.221 -3.030 1.00 0.00 H new ATOM 97 N LYS A 6 -11.712 1.342 -2.126 1.00 0.00 N ATOM 98 CA LYS A 6 -10.531 2.099 -1.743 1.00 0.00 C ATOM 99 C LYS A 6 -10.148 1.802 -0.307 1.00 0.00 C ATOM 100 O LYS A 6 -8.970 1.648 0.003 1.00 0.00 O ATOM 101 CB LYS A 6 -10.764 3.594 -1.911 1.00 0.00 C ATOM 102 CG LYS A 6 -9.747 4.426 -1.159 1.00 0.00 C ATOM 103 CD LYS A 6 -9.785 5.874 -1.581 1.00 0.00 C ATOM 104 CE LYS A 6 -8.739 6.685 -0.838 1.00 0.00 C ATOM 105 NZ LYS A 6 -8.778 8.122 -1.213 1.00 0.00 N ATOM 0 H LYS A 6 -12.529 1.914 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.716 1.795 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.725 3.848 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.765 3.844 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.939 4.354 -0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.749 4.023 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.613 5.948 -2.655 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.775 6.287 -1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.899 6.586 0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.749 6.282 -1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.048 8.639 -0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.600 8.220 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.714 8.515 -0.986 1.00 0.00 H new ATOM 119 N ILE A 7 -11.142 1.723 0.561 1.00 0.00 N ATOM 120 CA ILE A 7 -10.898 1.383 1.951 1.00 0.00 C ATOM 121 C ILE A 7 -10.258 0.007 2.036 1.00 0.00 C ATOM 122 O ILE A 7 -9.309 -0.205 2.793 1.00 0.00 O ATOM 123 CB ILE A 7 -12.177 1.428 2.804 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.641 2.871 2.928 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.925 0.834 4.181 1.00 0.00 C ATOM 126 CD1 ILE A 7 -13.674 3.270 1.916 1.00 0.00 C ATOM 0 H ILE A 7 -12.121 1.889 0.329 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.221 2.134 2.357 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.953 0.835 2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.048 3.026 3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.778 3.529 2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.842 0.875 4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.607 -0.203 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.145 1.404 4.686 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.952 4.312 2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.266 3.149 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -14.556 2.639 2.028 1.00 0.00 H new ATOM 138 N LYS A 8 -10.767 -0.914 1.226 1.00 0.00 N ATOM 139 CA LYS A 8 -10.197 -2.237 1.129 1.00 0.00 C ATOM 140 C LYS A 8 -8.797 -2.164 0.563 1.00 0.00 C ATOM 141 O LYS A 8 -7.894 -2.830 1.043 1.00 0.00 O ATOM 142 CB LYS A 8 -11.047 -3.120 0.222 1.00 0.00 C ATOM 143 CG LYS A 8 -10.841 -4.602 0.456 1.00 0.00 C ATOM 144 CD LYS A 8 -11.131 -4.950 1.897 1.00 0.00 C ATOM 145 CE LYS A 8 -10.802 -6.399 2.209 1.00 0.00 C ATOM 146 NZ LYS A 8 -11.021 -6.720 3.644 1.00 0.00 N ATOM 0 H LYS A 8 -11.578 -0.760 0.627 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.168 -2.665 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.099 -2.879 0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.815 -2.889 -0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.494 -5.175 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.816 -4.877 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.552 -4.298 2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.183 -4.763 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.419 -7.052 1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.763 -6.600 1.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.785 -7.718 3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.413 -6.114 4.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.018 -6.552 3.889 1.00 0.00 H new ATOM 160 N ASN A 9 -8.628 -1.343 -0.459 1.00 0.00 N ATOM 161 CA ASN A 9 -7.358 -1.249 -1.149 1.00 0.00 C ATOM 162 C ASN A 9 -6.295 -0.612 -0.282 1.00 0.00 C ATOM 163 O ASN A 9 -5.182 -1.103 -0.223 1.00 0.00 O ATOM 164 CB ASN A 9 -7.489 -0.484 -2.460 1.00 0.00 C ATOM 165 CG ASN A 9 -8.075 -1.342 -3.555 1.00 0.00 C ATOM 166 OD1 ASN A 9 -7.850 -2.551 -3.595 1.00 0.00 O ATOM 167 ND2 ASN A 9 -8.837 -0.736 -4.445 1.00 0.00 N ATOM 0 H ASN A 9 -9.357 -0.732 -0.828 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.049 -2.270 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.120 0.392 -2.308 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.509 -0.121 -2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.264 -1.272 -5.201 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.000 0.269 -4.378 1.00 0.00 H new ATOM 174 N GLY A 10 -6.639 0.469 0.400 1.00 0.00 N ATOM 175 CA GLY A 10 -5.693 1.105 1.297 1.00 0.00 C ATOM 176 C GLY A 10 -5.325 0.196 2.443 1.00 0.00 C ATOM 177 O GLY A 10 -4.275 0.347 3.059 1.00 0.00 O ATOM 0 H GLY A 10 -7.554 0.918 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.794 1.379 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.122 2.028 1.686 1.00 0.00 H new ATOM 181 N ALA A 11 -6.196 -0.761 2.713 1.00 0.00 N ATOM 182 CA ALA A 11 -5.948 -1.760 3.731 1.00 0.00 C ATOM 183 C ALA A 11 -5.207 -2.961 3.137 1.00 0.00 C ATOM 184 O ALA A 11 -4.453 -3.650 3.830 1.00 0.00 O ATOM 185 CB ALA A 11 -7.270 -2.188 4.352 1.00 0.00 C ATOM 0 H ALA A 11 -7.090 -0.865 2.234 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.315 -1.332 4.509 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.085 -2.940 5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.757 -1.323 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.916 -2.607 3.580 1.00 0.00 H new ATOM 191 N LYS A 12 -5.419 -3.194 1.843 1.00 0.00 N ATOM 192 CA LYS A 12 -4.819 -4.316 1.140 1.00 0.00 C ATOM 193 C LYS A 12 -3.421 -3.965 0.646 1.00 0.00 C ATOM 194 O LYS A 12 -2.463 -4.705 0.876 1.00 0.00 O ATOM 195 CB LYS A 12 -5.739 -4.738 -0.024 1.00 0.00 C ATOM 196 CG LYS A 12 -5.067 -5.543 -1.128 1.00 0.00 C ATOM 197 CD LYS A 12 -4.549 -4.637 -2.238 1.00 0.00 C ATOM 198 CE LYS A 12 -4.127 -5.430 -3.468 1.00 0.00 C ATOM 199 NZ LYS A 12 -2.952 -6.303 -3.198 1.00 0.00 N ATOM 0 H LYS A 12 -6.012 -2.608 1.256 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.713 -5.156 1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.563 -5.326 0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.174 -3.841 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.241 -6.118 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.777 -6.259 -1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.324 -3.923 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.701 -4.060 -1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.962 -6.043 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.887 -4.741 -4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.700 -6.823 -4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.146 -5.718 -2.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.188 -6.979 -2.443 1.00 0.00 H new ATOM 213 N LYS A 13 -3.294 -2.828 -0.018 1.00 0.00 N ATOM 214 CA LYS A 13 -2.041 -2.448 -0.610 1.00 0.00 C ATOM 215 C LYS A 13 -1.132 -1.833 0.435 1.00 0.00 C ATOM 216 O LYS A 13 0.015 -1.569 0.175 1.00 0.00 O ATOM 217 CB LYS A 13 -2.242 -1.454 -1.739 1.00 0.00 C ATOM 218 CG LYS A 13 -2.641 -0.080 -1.241 1.00 0.00 C ATOM 219 CD LYS A 13 -2.717 0.916 -2.366 1.00 0.00 C ATOM 220 CE LYS A 13 -3.173 2.266 -1.854 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.650 3.149 -2.954 1.00 0.00 N ATOM 0 H LYS A 13 -4.050 -2.157 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.583 -3.350 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.321 -1.374 -2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.010 -1.829 -2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.608 -0.140 -0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.920 0.262 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.740 1.012 -2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.408 0.558 -3.129 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.974 2.126 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.350 2.752 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.953 4.062 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.879 3.304 -3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.453 2.698 -3.438 1.00 0.00 H new ATOM 235 N ALA A 14 -1.628 -1.605 1.630 1.00 0.00 N ATOM 236 CA ALA A 14 -0.761 -1.107 2.687 1.00 0.00 C ATOM 237 C ALA A 14 0.259 -2.172 3.029 1.00 0.00 C ATOM 238 O ALA A 14 1.216 -1.944 3.761 1.00 0.00 O ATOM 239 CB ALA A 14 -1.568 -0.747 3.912 1.00 0.00 C ATOM 0 H ALA A 14 -2.602 -1.750 1.896 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.252 -0.207 2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.901 -0.377 4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.292 0.026 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.094 -1.631 4.274 1.00 0.00 H new ATOM 245 N LEU A 15 -0.016 -3.351 2.516 1.00 0.00 N ATOM 246 CA LEU A 15 0.891 -4.476 2.575 1.00 0.00 C ATOM 247 C LEU A 15 1.581 -4.667 1.224 1.00 0.00 C ATOM 248 O LEU A 15 2.742 -5.076 1.148 1.00 0.00 O ATOM 249 CB LEU A 15 0.078 -5.712 2.924 1.00 0.00 C ATOM 250 CG LEU A 15 -1.069 -5.440 3.891 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.100 -6.555 3.841 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.541 -5.263 5.305 1.00 0.00 C ATOM 0 H LEU A 15 -0.892 -3.558 2.037 1.00 0.00 H new ATOM 0 HA LEU A 15 1.660 -4.303 3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.326 -6.141 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.740 -6.460 3.361 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.558 -4.515 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.907 -6.336 4.540 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.505 -6.631 2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.629 -7.499 4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.373 -5.070 5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.023 -6.170 5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.152 -4.422 5.332 1.00 0.00 H new ATOM 264 N GLY A 16 0.853 -4.350 0.158 1.00 0.00 N ATOM 265 CA GLY A 16 1.367 -4.524 -1.185 1.00 0.00 C ATOM 266 C GLY A 16 2.233 -3.365 -1.617 1.00 0.00 C ATOM 267 O GLY A 16 3.388 -3.540 -2.000 1.00 0.00 O ATOM 0 H GLY A 16 -0.093 -3.972 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.946 -5.446 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.534 -4.632 -1.880 1.00 0.00 H new ATOM 271 N VAL A 17 1.673 -2.177 -1.512 1.00 0.00 N ATOM 272 CA VAL A 17 2.342 -0.958 -1.927 1.00 0.00 C ATOM 273 C VAL A 17 3.372 -0.558 -0.900 1.00 0.00 C ATOM 274 O VAL A 17 4.285 0.210 -1.181 1.00 0.00 O ATOM 275 CB VAL A 17 1.337 0.188 -2.160 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.013 0.955 -0.886 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.822 1.123 -3.257 1.00 0.00 C ATOM 0 H VAL A 17 0.737 -2.028 -1.135 1.00 0.00 H new ATOM 0 HA VAL A 17 2.842 -1.154 -2.876 1.00 0.00 H new ATOM 0 HB VAL A 17 0.406 -0.274 -2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.301 1.749 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.579 0.275 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.927 1.390 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.095 1.922 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.782 1.553 -2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.937 0.565 -4.186 1.00 0.00 H new ATOM 287 N ALA A 18 3.231 -1.103 0.291 1.00 0.00 N ATOM 288 CA ALA A 18 4.269 -0.957 1.300 1.00 0.00 C ATOM 289 C ALA A 18 5.563 -1.590 0.804 1.00 0.00 C ATOM 290 O ALA A 18 6.659 -1.211 1.206 1.00 0.00 O ATOM 291 CB ALA A 18 3.855 -1.588 2.614 1.00 0.00 C ATOM 0 H ALA A 18 2.419 -1.646 0.585 1.00 0.00 H new ATOM 0 HA ALA A 18 4.426 0.108 1.473 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.653 -1.461 3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.948 -1.106 2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.666 -2.651 2.464 1.00 0.00 H new ATOM 297 N SER A 19 5.419 -2.534 -0.112 1.00 0.00 N ATOM 298 CA SER A 19 6.550 -3.221 -0.695 1.00 0.00 C ATOM 299 C SER A 19 6.951 -2.506 -1.971 1.00 0.00 C ATOM 300 O SER A 19 7.783 -2.979 -2.741 1.00 0.00 O ATOM 301 CB SER A 19 6.172 -4.667 -0.987 1.00 0.00 C ATOM 302 OG SER A 19 5.692 -5.307 0.187 1.00 0.00 O ATOM 0 H SER A 19 4.515 -2.842 -0.469 1.00 0.00 H new ATOM 0 HA SER A 19 7.392 -3.218 -0.003 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.407 -4.699 -1.763 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.039 -5.204 -1.372 1.00 0.00 H new ATOM 0 HG SER A 19 4.737 -5.116 0.297 1.00 0.00 H new ATOM 308 N LYS A 20 6.330 -1.356 -2.181 1.00 0.00 N ATOM 309 CA LYS A 20 6.611 -0.522 -3.324 1.00 0.00 C ATOM 310 C LYS A 20 7.217 0.785 -2.842 1.00 0.00 C ATOM 311 O LYS A 20 7.419 1.724 -3.607 1.00 0.00 O ATOM 312 CB LYS A 20 5.331 -0.253 -4.123 1.00 0.00 C ATOM 313 CG LYS A 20 4.999 -1.316 -5.166 1.00 0.00 C ATOM 314 CD LYS A 20 4.933 -2.716 -4.574 1.00 0.00 C ATOM 315 CE LYS A 20 4.478 -3.731 -5.606 1.00 0.00 C ATOM 316 NZ LYS A 20 4.419 -5.103 -5.041 1.00 0.00 N ATOM 0 H LYS A 20 5.616 -0.979 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 20 7.315 -1.033 -3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.495 -0.171 -3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.426 0.711 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.043 -1.077 -5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.752 -1.294 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.914 -2.998 -4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.247 -2.723 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.494 -3.450 -5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.161 -3.717 -6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.104 -5.768 -5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.363 -5.381 -4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.748 -5.123 -4.246 1.00 0.00 H new ATOM 330 N VAL A 21 7.499 0.819 -1.545 1.00 0.00 N ATOM 331 CA VAL A 21 8.001 2.010 -0.885 1.00 0.00 C ATOM 332 C VAL A 21 9.136 1.635 0.065 1.00 0.00 C ATOM 333 O VAL A 21 10.104 2.368 0.222 1.00 0.00 O ATOM 334 CB VAL A 21 6.884 2.740 -0.097 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.672 2.991 -0.976 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.482 1.965 1.149 1.00 0.00 C ATOM 0 H VAL A 21 7.385 0.018 -0.924 1.00 0.00 H new ATOM 0 HA VAL A 21 8.369 2.688 -1.655 1.00 0.00 H new ATOM 0 HB VAL A 21 7.287 3.702 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.903 3.504 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.961 3.609 -1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.280 2.040 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.697 2.506 1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.114 0.980 0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.347 1.852 1.802 1.00 0.00 H new ATOM 346 N ALA A 22 9.017 0.473 0.686 1.00 0.00 N ATOM 347 CA ALA A 22 10.045 -0.027 1.582 1.00 0.00 C ATOM 348 C ALA A 22 11.359 -0.297 0.843 1.00 0.00 C ATOM 349 O ALA A 22 12.416 0.131 1.303 1.00 0.00 O ATOM 350 CB ALA A 22 9.548 -1.274 2.284 1.00 0.00 C ATOM 0 H ALA A 22 8.212 -0.145 0.584 1.00 0.00 H new ATOM 0 HA ALA A 22 10.253 0.741 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.322 -1.646 2.955 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.653 -1.036 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.311 -2.038 1.544 1.00 0.00 H new ATOM 356 N PRO A 23 11.336 -0.984 -0.323 1.00 0.00 N ATOM 357 CA PRO A 23 12.557 -1.273 -1.064 1.00 0.00 C ATOM 358 C PRO A 23 13.113 -0.022 -1.722 1.00 0.00 C ATOM 359 O PRO A 23 14.303 0.063 -2.018 1.00 0.00 O ATOM 360 CB PRO A 23 12.133 -2.290 -2.131 1.00 0.00 C ATOM 361 CG PRO A 23 10.731 -2.668 -1.798 1.00 0.00 C ATOM 362 CD PRO A 23 10.163 -1.527 -1.014 1.00 0.00 C ATOM 0 HA PRO A 23 13.344 -1.651 -0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.195 -1.857 -3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.786 -3.163 -2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.150 -2.845 -2.703 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.704 -3.590 -1.217 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.697 -0.785 -1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.400 -1.861 -0.311 1.00 0.00 H new ATOM 370 N VAL A 24 12.245 0.960 -1.940 1.00 0.00 N ATOM 371 CA VAL A 24 12.675 2.194 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.386 3.088 -1.567 1.00 0.00 C ATOM 373 O VAL A 24 14.412 3.679 -1.872 1.00 0.00 O ATOM 374 CB VAL A 24 11.519 2.952 -3.278 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.696 1.990 -4.111 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.641 3.720 -2.305 1.00 0.00 C ATOM 0 H VAL A 24 11.257 0.926 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 24 13.375 1.918 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 24 11.971 3.697 -3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.886 2.532 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.331 1.528 -4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.278 1.217 -3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.850 4.230 -2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.198 3.027 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.245 4.455 -1.772 1.00 0.00 H new ATOM 386 N VAL A 25 12.867 3.145 -0.343 1.00 0.00 N ATOM 387 CA VAL A 25 13.525 3.882 0.731 1.00 0.00 C ATOM 388 C VAL A 25 14.795 3.182 1.116 1.00 0.00 C ATOM 389 O VAL A 25 15.744 3.788 1.578 1.00 0.00 O ATOM 390 CB VAL A 25 12.611 4.026 1.958 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.319 4.753 3.091 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.356 4.772 1.559 1.00 0.00 C ATOM 0 H VAL A 25 11.995 2.691 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 25 13.752 4.884 0.367 1.00 0.00 H new ATOM 0 HB VAL A 25 12.349 3.031 2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.646 4.839 3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.207 4.193 3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.612 5.749 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.704 4.877 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.624 5.760 1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.835 4.217 0.779 1.00 0.00 H new ATOM 402 N ALA A 26 14.822 1.905 0.863 1.00 0.00 N ATOM 403 CA ALA A 26 16.018 1.132 1.047 1.00 0.00 C ATOM 404 C ALA A 26 17.041 1.467 -0.030 1.00 0.00 C ATOM 405 O ALA A 26 18.152 0.964 -0.025 1.00 0.00 O ATOM 406 CB ALA A 26 15.647 -0.321 1.043 1.00 0.00 C ATOM 0 H ALA A 26 14.021 1.372 0.525 1.00 0.00 H new ATOM 0 HA ALA A 26 16.484 1.372 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.543 -0.926 1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.946 -0.520 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.182 -0.575 0.091 1.00 0.00 H new ATOM 412 N ALA A 27 16.644 2.324 -0.956 1.00 0.00 N ATOM 413 CA ALA A 27 17.558 2.858 -1.950 1.00 0.00 C ATOM 414 C ALA A 27 17.815 4.338 -1.671 1.00 0.00 C ATOM 415 O ALA A 27 18.878 4.872 -1.983 1.00 0.00 O ATOM 416 CB ALA A 27 16.987 2.671 -3.349 1.00 0.00 C ATOM 0 H ALA A 27 15.687 2.666 -1.039 1.00 0.00 H new ATOM 0 HA ALA A 27 18.503 2.318 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.683 3.076 -4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.835 1.609 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.034 3.194 -3.426 1.00 0.00 H new ATOM 422 N PHE A 28 16.824 4.986 -1.065 1.00 0.00 N ATOM 423 CA PHE A 28 16.910 6.397 -0.710 1.00 0.00 C ATOM 424 C PHE A 28 17.685 6.578 0.586 1.00 0.00 C ATOM 425 O PHE A 28 18.353 7.590 0.799 1.00 0.00 O ATOM 426 CB PHE A 28 15.503 6.983 -0.575 1.00 0.00 C ATOM 427 CG PHE A 28 14.857 7.283 -1.881 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.936 6.407 -2.390 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.170 8.421 -2.601 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.328 6.637 -3.587 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.561 8.670 -3.816 1.00 0.00 C ATOM 432 CZ PHE A 28 13.636 7.773 -4.312 1.00 0.00 C ATOM 0 H PHE A 28 15.940 4.547 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 28 17.442 6.926 -1.501 1.00 0.00 H new ATOM 0 HB2 PHE A 28 14.878 6.282 -0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.554 7.898 0.015 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.687 5.517 -1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.895 9.120 -2.211 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.605 5.932 -3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.807 9.561 -4.374 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.156 7.958 -5.261 1.00 0.00 H new ATOM 442 N ALA A 29 17.581 5.586 1.448 1.00 0.00 N ATOM 443 CA ALA A 29 18.299 5.574 2.702 1.00 0.00 C ATOM 444 C ALA A 29 19.678 4.965 2.505 1.00 0.00 C ATOM 445 O ALA A 29 20.683 5.548 2.913 1.00 0.00 O ATOM 446 CB ALA A 29 17.508 4.799 3.741 1.00 0.00 C ATOM 0 H ALA A 29 16.995 4.765 1.296 1.00 0.00 H new ATOM 0 HA ALA A 29 18.424 6.597 3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.054 4.793 4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.537 5.272 3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.364 3.774 3.399 1.00 0.00 H new ATOM 452 N ARG A 30 19.725 3.789 1.883 1.00 0.00 N ATOM 453 CA ARG A 30 20.997 3.163 1.554 1.00 0.00 C ATOM 454 C ARG A 30 21.659 3.889 0.391 1.00 0.00 C ATOM 455 O ARG A 30 21.505 3.437 -0.761 1.00 0.00 O ATOM 456 CB ARG A 30 20.808 1.693 1.204 1.00 0.00 C ATOM 457 CG ARG A 30 20.405 0.828 2.383 1.00 0.00 C ATOM 458 CD ARG A 30 20.476 -0.638 2.014 1.00 0.00 C ATOM 459 NE ARG A 30 19.445 -1.019 1.053 1.00 0.00 N ATOM 460 CZ ARG A 30 19.381 -2.213 0.460 1.00 0.00 C ATOM 461 NH1 ARG A 30 20.293 -3.141 0.725 1.00 0.00 N ATOM 462 NH2 ARG A 30 18.412 -2.475 -0.406 1.00 0.00 N ATOM 463 OXT ARG A 30 22.318 4.921 0.629 1.00 0.00 O ATOM 0 H ARG A 30 18.902 3.256 1.600 1.00 0.00 H new ATOM 0 HA ARG A 30 21.641 3.230 2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.048 1.609 0.428 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.737 1.307 0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.062 1.028 3.230 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.393 1.081 2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.458 -0.858 1.596 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.371 -1.242 2.915 1.00 0.00 H new ATOM 0 HE ARG A 30 18.730 -0.330 0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 30 21.046 -2.943 1.384 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.241 -4.052 0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.713 -1.763 -0.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.365 -3.388 -0.858 1.00 0.00 H new TER 477 ARG A 30