USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 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 13 HIS : no HE2:sc= -1.93 K(o=-1.9,f=-3.5!) USER MOD Single : A 14 ASN : amide:sc= -5.9! C(o=-5.9!,f=-5.1!) USER MOD Single : A 18 SER OG : rot 144:sc= 0.821 USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.121 (180deg=-0.78) USER MOD Single : A 23 THR OG1 : rot -50:sc= 0.0215 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.538 5.804 -0.396 1.00 0.00 N ATOM 46 CA ALA A 5 8.919 4.761 0.603 1.00 0.00 C ATOM 47 C ALA A 5 8.067 3.504 0.390 1.00 0.00 C ATOM 48 O ALA A 5 8.494 2.401 0.672 1.00 0.00 O ATOM 49 CB ALA A 5 8.682 5.304 2.014 1.00 0.00 C ATOM 0 HA ALA A 5 9.972 4.507 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.959 4.546 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.289 6.196 2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.629 5.557 2.134 1.00 0.00 H new ATOM 55 N ILE A 6 6.867 3.656 -0.107 1.00 0.00 N ATOM 56 CA ILE A 6 6.004 2.461 -0.333 1.00 0.00 C ATOM 57 C ILE A 6 6.586 1.638 -1.477 1.00 0.00 C ATOM 58 O ILE A 6 6.487 0.427 -1.492 1.00 0.00 O ATOM 59 CB ILE A 6 4.569 2.895 -0.664 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.681 1.648 -0.768 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.537 3.671 -1.989 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.223 2.069 -0.953 1.00 0.00 C ATOM 0 H ILE A 6 6.450 4.551 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 6 5.975 1.856 0.573 1.00 0.00 H new ATOM 0 HB ILE A 6 4.198 3.548 0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.001 1.031 -1.607 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.783 1.041 0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.513 3.972 -2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.166 4.558 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.910 3.035 -2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.595 1.181 -1.027 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.906 2.668 -0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.127 2.658 -1.865 1.00 0.00 H new ATOM 74 N ARG A 7 7.221 2.277 -2.429 1.00 0.00 N ATOM 75 CA ARG A 7 7.834 1.509 -3.554 1.00 0.00 C ATOM 76 C ARG A 7 8.750 0.451 -2.944 1.00 0.00 C ATOM 77 O ARG A 7 8.889 -0.645 -3.450 1.00 0.00 O ATOM 78 CB ARG A 7 8.648 2.451 -4.445 1.00 0.00 C ATOM 79 CG ARG A 7 9.214 1.669 -5.636 1.00 0.00 C ATOM 80 CD ARG A 7 9.880 2.637 -6.616 1.00 0.00 C ATOM 81 NE ARG A 7 8.841 3.526 -7.218 1.00 0.00 N ATOM 82 CZ ARG A 7 9.191 4.608 -7.866 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.452 4.921 -7.992 1.00 0.00 N ATOM 84 NH2 ARG A 7 8.275 5.377 -8.389 1.00 0.00 N ATOM 0 H ARG A 7 7.340 3.289 -2.475 1.00 0.00 H new ATOM 0 HA ARG A 7 7.062 1.042 -4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.019 3.268 -4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.460 2.899 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.938 0.932 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.416 1.121 -6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.631 3.235 -6.100 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.397 2.081 -7.398 1.00 0.00 H new ATOM 0 HE ARG A 7 7.854 3.288 -7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.169 4.321 -7.585 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.720 5.765 -8.498 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.289 5.134 -8.292 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.545 6.221 -8.894 1.00 0.00 H new ATOM 98 N ARG A 8 9.349 0.778 -1.831 1.00 0.00 N ATOM 99 CA ARG A 8 10.233 -0.200 -1.141 1.00 0.00 C ATOM 100 C ARG A 8 9.362 -1.332 -0.579 1.00 0.00 C ATOM 101 O ARG A 8 9.469 -2.459 -0.994 1.00 0.00 O ATOM 102 CB ARG A 8 10.978 0.495 0.004 1.00 0.00 C ATOM 103 CG ARG A 8 12.018 -0.459 0.596 1.00 0.00 C ATOM 104 CD ARG A 8 12.786 0.252 1.713 1.00 0.00 C ATOM 105 NE ARG A 8 13.409 1.498 1.172 1.00 0.00 N ATOM 106 CZ ARG A 8 13.874 2.412 1.984 1.00 0.00 C ATOM 107 NH1 ARG A 8 13.793 2.246 3.277 1.00 0.00 N ATOM 108 NH2 ARG A 8 14.419 3.495 1.501 1.00 0.00 N ATOM 0 H ARG A 8 9.263 1.684 -1.370 1.00 0.00 H new ATOM 0 HA ARG A 8 10.963 -0.603 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.466 1.399 -0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.273 0.804 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.528 -1.350 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.708 -0.789 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.112 0.496 2.534 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.555 -0.407 2.117 1.00 0.00 H new ATOM 0 HE ARG A 8 13.472 1.637 0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.366 1.401 3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.157 2.961 3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.482 3.628 0.492 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.782 4.209 2.133 1.00 0.00 H new ATOM 122 N LEU A 9 8.498 -1.031 0.359 1.00 0.00 N ATOM 123 CA LEU A 9 7.608 -2.081 0.952 1.00 0.00 C ATOM 124 C LEU A 9 6.888 -2.862 -0.161 1.00 0.00 C ATOM 125 O LEU A 9 6.902 -4.077 -0.180 1.00 0.00 O ATOM 126 CB LEU A 9 6.576 -1.372 1.886 1.00 0.00 C ATOM 127 CG LEU A 9 6.260 -2.228 3.144 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.330 -2.030 4.232 1.00 0.00 C ATOM 129 CD2 LEU A 9 4.878 -1.857 3.715 1.00 0.00 C ATOM 0 H LEU A 9 8.369 -0.095 0.743 1.00 0.00 H new ATOM 0 HA LEU A 9 8.198 -2.795 1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.969 -0.403 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.656 -1.182 1.334 1.00 0.00 H new ATOM 0 HG LEU A 9 6.258 -3.274 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.083 -2.641 5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.304 -2.328 3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.362 -0.980 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.673 -2.466 4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.870 -0.803 3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.112 -2.039 2.961 1.00 0.00 H new ATOM 141 N LEU A 10 6.255 -2.184 -1.083 1.00 0.00 N ATOM 142 CA LEU A 10 5.536 -2.909 -2.175 1.00 0.00 C ATOM 143 C LEU A 10 6.515 -3.870 -2.872 1.00 0.00 C ATOM 144 O LEU A 10 6.236 -5.040 -3.047 1.00 0.00 O ATOM 145 CB LEU A 10 4.964 -1.876 -3.181 1.00 0.00 C ATOM 146 CG LEU A 10 3.638 -2.371 -3.791 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.114 -1.325 -4.781 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.858 -3.708 -4.520 1.00 0.00 C ATOM 0 H LEU A 10 6.204 -1.166 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 10 4.710 -3.490 -1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.803 -0.923 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.689 -1.697 -3.975 1.00 0.00 H new ATOM 0 HG LEU A 10 2.910 -2.519 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.176 -1.672 -5.214 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.946 -0.383 -4.260 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.847 -1.175 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.915 -4.049 -4.947 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.589 -3.572 -5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.226 -4.452 -3.813 1.00 0.00 H new ATOM 160 N ALA A 11 7.663 -3.383 -3.260 1.00 0.00 N ATOM 161 CA ALA A 11 8.661 -4.263 -3.935 1.00 0.00 C ATOM 162 C ALA A 11 9.285 -5.209 -2.909 1.00 0.00 C ATOM 163 O ALA A 11 9.766 -6.273 -3.246 1.00 0.00 O ATOM 164 CB ALA A 11 9.757 -3.402 -4.568 1.00 0.00 C ATOM 0 H ALA A 11 7.953 -2.413 -3.139 1.00 0.00 H new ATOM 0 HA ALA A 11 8.164 -4.846 -4.710 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.486 -4.045 -5.061 1.00 0.00 H new ATOM 0 HB2 ALA A 11 9.313 -2.729 -5.301 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.254 -2.818 -3.793 1.00 0.00 H new ATOM 170 N GLU A 12 9.276 -4.836 -1.659 1.00 0.00 N ATOM 171 CA GLU A 12 9.861 -5.721 -0.618 1.00 0.00 C ATOM 172 C GLU A 12 9.058 -7.029 -0.603 1.00 0.00 C ATOM 173 O GLU A 12 9.548 -8.078 -0.972 1.00 0.00 O ATOM 174 CB GLU A 12 9.760 -5.049 0.760 1.00 0.00 C ATOM 175 CG GLU A 12 10.589 -5.836 1.779 1.00 0.00 C ATOM 176 CD GLU A 12 10.513 -5.147 3.142 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.446 -4.661 3.479 1.00 0.00 O ATOM 178 OE2 GLU A 12 11.523 -5.116 3.826 1.00 0.00 O ATOM 0 H GLU A 12 8.889 -3.957 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 12 10.911 -5.914 -0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.118 -4.021 0.701 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.719 -5.006 1.079 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.216 -6.858 1.855 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.626 -5.899 1.449 1.00 0.00 H new ATOM 185 N HIS A 13 7.818 -6.963 -0.169 1.00 0.00 N ATOM 186 CA HIS A 13 6.968 -8.183 -0.113 1.00 0.00 C ATOM 187 C HIS A 13 6.702 -8.744 -1.529 1.00 0.00 C ATOM 188 O HIS A 13 6.687 -9.941 -1.717 1.00 0.00 O ATOM 189 CB HIS A 13 5.659 -7.801 0.566 1.00 0.00 C ATOM 190 CG HIS A 13 5.975 -7.043 1.831 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.704 -7.603 2.872 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.697 -5.759 2.224 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.835 -6.658 3.825 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.237 -5.527 3.481 1.00 0.00 N ATOM 0 H HIS A 13 7.363 -6.108 0.149 1.00 0.00 H new ATOM 0 HA HIS A 13 7.477 -8.966 0.449 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.052 -7.188 -0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.077 -8.694 0.796 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.072 -8.553 2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.142 -5.037 1.643 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.363 -6.805 4.755 1.00 0.00 H new ATOM 202 N ASN A 14 6.509 -7.890 -2.519 1.00 0.00 N ATOM 203 CA ASN A 14 6.265 -8.347 -3.932 1.00 0.00 C ATOM 204 C ASN A 14 4.801 -8.782 -4.152 1.00 0.00 C ATOM 205 O ASN A 14 4.511 -9.955 -4.288 1.00 0.00 O ATOM 206 CB ASN A 14 7.223 -9.503 -4.317 1.00 0.00 C ATOM 207 CG ASN A 14 8.603 -9.257 -3.705 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.917 -9.777 -2.652 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.450 -8.482 -4.325 1.00 0.00 N ATOM 0 H ASN A 14 6.511 -6.877 -2.402 1.00 0.00 H new ATOM 0 HA ASN A 14 6.464 -7.492 -4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.822 -10.453 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.304 -9.575 -5.402 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.373 -8.314 -3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.189 -8.045 -5.209 1.00 0.00 H new ATOM 216 N LEU A 15 3.881 -7.836 -4.229 1.00 0.00 N ATOM 217 CA LEU A 15 2.430 -8.165 -4.491 1.00 0.00 C ATOM 218 C LEU A 15 1.937 -7.282 -5.646 1.00 0.00 C ATOM 219 O LEU A 15 2.398 -6.174 -5.833 1.00 0.00 O ATOM 220 CB LEU A 15 1.575 -7.875 -3.235 1.00 0.00 C ATOM 221 CG LEU A 15 1.701 -9.026 -2.196 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.328 -8.507 -0.801 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.752 -10.191 -2.546 1.00 0.00 C ATOM 0 H LEU A 15 4.076 -6.841 -4.120 1.00 0.00 H new ATOM 0 HA LEU A 15 2.337 -9.222 -4.742 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.894 -6.936 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.531 -7.752 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 15 2.732 -9.380 -2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.417 -9.316 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.000 -7.695 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.301 -8.141 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.859 -10.983 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.278 -9.833 -2.549 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.003 -10.581 -3.532 1.00 0.00 H new ATOM 235 N ASP A 16 0.994 -7.765 -6.413 1.00 0.00 N ATOM 236 CA ASP A 16 0.453 -6.960 -7.553 1.00 0.00 C ATOM 237 C ASP A 16 -0.672 -6.058 -7.038 1.00 0.00 C ATOM 238 O ASP A 16 -1.735 -6.523 -6.680 1.00 0.00 O ATOM 239 CB ASP A 16 -0.104 -7.908 -8.618 1.00 0.00 C ATOM 240 CG ASP A 16 -0.641 -7.097 -9.800 1.00 0.00 C ATOM 241 OD1 ASP A 16 -0.244 -5.950 -9.937 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.438 -7.636 -10.549 1.00 0.00 O ATOM 0 H ASP A 16 0.572 -8.687 -6.299 1.00 0.00 H new ATOM 0 HA ASP A 16 1.246 -6.349 -7.985 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.677 -8.589 -8.957 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.899 -8.521 -8.193 1.00 0.00 H new ATOM 247 N ALA A 17 -0.441 -4.770 -6.985 1.00 0.00 N ATOM 248 CA ALA A 17 -1.493 -3.830 -6.480 1.00 0.00 C ATOM 249 C ALA A 17 -2.858 -4.128 -7.126 1.00 0.00 C ATOM 250 O ALA A 17 -3.878 -3.648 -6.673 1.00 0.00 O ATOM 251 CB ALA A 17 -1.083 -2.392 -6.805 1.00 0.00 C ATOM 0 H ALA A 17 0.432 -4.326 -7.270 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.586 -3.962 -5.402 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.846 -1.705 -6.439 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.131 -2.167 -6.324 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.979 -2.278 -7.884 1.00 0.00 H new ATOM 257 N SER A 18 -2.892 -4.914 -8.170 1.00 0.00 N ATOM 258 CA SER A 18 -4.197 -5.232 -8.821 1.00 0.00 C ATOM 259 C SER A 18 -5.127 -5.888 -7.798 1.00 0.00 C ATOM 260 O SER A 18 -6.333 -5.778 -7.878 1.00 0.00 O ATOM 261 CB SER A 18 -3.964 -6.191 -9.989 1.00 0.00 C ATOM 262 OG SER A 18 -2.988 -5.637 -10.861 1.00 0.00 O ATOM 0 H SER A 18 -2.075 -5.348 -8.599 1.00 0.00 H new ATOM 0 HA SER A 18 -4.653 -4.314 -9.192 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.630 -7.160 -9.618 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.896 -6.360 -10.528 1.00 0.00 H new ATOM 0 HG SER A 18 -2.433 -6.356 -11.230 1.00 0.00 H new ATOM 268 N ALA A 19 -4.569 -6.569 -6.834 1.00 0.00 N ATOM 269 CA ALA A 19 -5.410 -7.235 -5.800 1.00 0.00 C ATOM 270 C ALA A 19 -6.092 -6.181 -4.937 1.00 0.00 C ATOM 271 O ALA A 19 -7.195 -5.745 -5.202 1.00 0.00 O ATOM 272 CB ALA A 19 -4.520 -8.131 -4.926 1.00 0.00 C ATOM 0 H ALA A 19 -3.563 -6.693 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.173 -7.844 -6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.130 -8.621 -4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.040 -8.886 -5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.757 -7.523 -4.440 1.00 0.00 H new ATOM 278 N ILE A 20 -5.430 -5.788 -3.904 1.00 0.00 N ATOM 279 CA ILE A 20 -5.983 -4.763 -2.962 1.00 0.00 C ATOM 280 C ILE A 20 -6.532 -3.563 -3.753 1.00 0.00 C ATOM 281 O ILE A 20 -6.368 -3.481 -4.955 1.00 0.00 O ATOM 282 CB ILE A 20 -4.858 -4.310 -2.003 1.00 0.00 C ATOM 283 CG1 ILE A 20 -4.065 -5.540 -1.500 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.443 -3.546 -0.802 1.00 0.00 C ATOM 285 CD1 ILE A 20 -5.013 -6.608 -0.930 1.00 0.00 C ATOM 0 H ILE A 20 -4.504 -6.135 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.801 -5.193 -2.384 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.189 -3.645 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.484 -5.963 -2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.355 -5.231 -0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.635 -3.236 -0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.979 -2.666 -1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.130 -4.194 -0.258 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.432 -7.462 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.574 -6.188 -0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.706 -6.932 -1.707 1.00 0.00 H new ATOM 297 N LYS A 21 -7.187 -2.635 -3.083 1.00 0.00 N ATOM 298 CA LYS A 21 -7.768 -1.430 -3.771 1.00 0.00 C ATOM 299 C LYS A 21 -7.225 -0.165 -3.105 1.00 0.00 C ATOM 300 O LYS A 21 -6.068 -0.093 -2.740 1.00 0.00 O ATOM 301 CB LYS A 21 -9.294 -1.469 -3.635 1.00 0.00 C ATOM 302 CG LYS A 21 -9.821 -2.798 -4.177 1.00 0.00 C ATOM 303 CD LYS A 21 -11.350 -2.805 -4.116 1.00 0.00 C ATOM 304 CE LYS A 21 -11.880 -4.108 -4.714 1.00 0.00 C ATOM 305 NZ LYS A 21 -11.439 -4.218 -6.133 1.00 0.00 N ATOM 0 H LYS A 21 -7.345 -2.663 -2.076 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.495 -1.431 -4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.580 -1.352 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.740 -0.639 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.487 -2.942 -5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.420 -3.626 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.683 -2.705 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.750 -1.952 -4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.513 -4.959 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.968 -4.131 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.080 -4.855 -6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.456 -3.277 -6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.472 -4.599 -6.167 1.00 0.00 H new ATOM 319 N GLY A 22 -8.051 0.839 -2.941 1.00 0.00 N ATOM 320 CA GLY A 22 -7.590 2.111 -2.295 1.00 0.00 C ATOM 321 C GLY A 22 -8.726 2.734 -1.516 1.00 0.00 C ATOM 322 O GLY A 22 -9.655 3.292 -2.066 1.00 0.00 O ATOM 0 H GLY A 22 -9.030 0.834 -3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.750 1.908 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.234 2.807 -3.055 1.00 0.00 H new ATOM 326 N THR A 23 -8.652 2.628 -0.226 1.00 0.00 N ATOM 327 CA THR A 23 -9.705 3.189 0.648 1.00 0.00 C ATOM 328 C THR A 23 -9.409 4.671 0.943 1.00 0.00 C ATOM 329 O THR A 23 -9.862 5.221 1.927 1.00 0.00 O ATOM 330 CB THR A 23 -9.714 2.340 1.925 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.957 2.498 2.595 1.00 0.00 O ATOM 332 CG2 THR A 23 -8.562 2.728 2.872 1.00 0.00 C ATOM 0 H THR A 23 -7.889 2.166 0.269 1.00 0.00 H new ATOM 0 HA THR A 23 -10.686 3.157 0.175 1.00 0.00 H new ATOM 0 HB THR A 23 -9.576 1.298 1.637 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.155 3.452 2.696 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.600 2.105 3.766 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.608 2.578 2.366 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.661 3.776 3.155 1.00 0.00 H new ATOM 340 N GLY A 24 -8.647 5.319 0.095 1.00 0.00 N ATOM 341 CA GLY A 24 -8.315 6.752 0.322 1.00 0.00 C ATOM 342 C GLY A 24 -9.503 7.631 -0.057 1.00 0.00 C ATOM 343 O GLY A 24 -10.357 7.926 0.755 1.00 0.00 O ATOM 0 H GLY A 24 -8.241 4.911 -0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.053 6.912 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.443 7.030 -0.270 1.00 0.00 H new ATOM 347 N VAL A 25 -9.552 8.075 -1.288 1.00 0.00 N ATOM 348 CA VAL A 25 -10.690 8.976 -1.726 1.00 0.00 C ATOM 349 C VAL A 25 -10.964 8.779 -3.246 1.00 0.00 C ATOM 350 O VAL A 25 -10.115 9.069 -4.065 1.00 0.00 O ATOM 351 CB VAL A 25 -10.265 10.438 -1.389 1.00 0.00 C ATOM 352 CG1 VAL A 25 -9.237 10.980 -2.407 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.480 11.386 -1.334 1.00 0.00 C ATOM 0 H VAL A 25 -8.865 7.861 -2.011 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.620 8.738 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.801 10.405 -0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.964 12.001 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.347 10.351 -2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.674 10.970 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.144 12.395 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.983 11.389 -2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.173 11.045 -0.565 1.00 0.00 H new ATOM 363 N GLY A 26 -12.130 8.261 -3.651 1.00 0.00 N ATOM 364 CA GLY A 26 -12.377 8.054 -5.110 1.00 0.00 C ATOM 365 C GLY A 26 -11.588 6.832 -5.587 1.00 0.00 C ATOM 366 O GLY A 26 -11.981 6.168 -6.526 1.00 0.00 O ATOM 0 H GLY A 26 -12.894 7.984 -3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.442 7.908 -5.294 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.075 8.938 -5.671 1.00 0.00 H new ATOM 370 N GLY A 27 -10.482 6.515 -4.937 1.00 0.00 N ATOM 371 CA GLY A 27 -9.669 5.319 -5.341 1.00 0.00 C ATOM 372 C GLY A 27 -8.175 5.646 -5.284 1.00 0.00 C ATOM 373 O GLY A 27 -7.501 5.666 -6.296 1.00 0.00 O ATOM 0 H GLY A 27 -10.111 7.037 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.890 4.481 -4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.942 5.010 -6.350 1.00 0.00 H new ATOM 377 N ARG A 28 -7.648 5.870 -4.100 1.00 0.00 N ATOM 378 CA ARG A 28 -6.183 6.163 -3.931 1.00 0.00 C ATOM 379 C ARG A 28 -5.617 5.115 -2.972 1.00 0.00 C ATOM 380 O ARG A 28 -6.256 4.744 -2.007 1.00 0.00 O ATOM 381 CB ARG A 28 -5.991 7.572 -3.338 1.00 0.00 C ATOM 382 CG ARG A 28 -4.501 7.971 -3.404 1.00 0.00 C ATOM 383 CD ARG A 28 -4.234 9.191 -2.508 1.00 0.00 C ATOM 384 NE ARG A 28 -5.323 10.210 -2.683 1.00 0.00 N ATOM 385 CZ ARG A 28 -5.591 10.741 -3.847 1.00 0.00 C ATOM 386 NH1 ARG A 28 -4.809 10.526 -4.870 1.00 0.00 N ATOM 387 NH2 ARG A 28 -6.620 11.533 -3.976 1.00 0.00 N ATOM 0 H ARG A 28 -8.179 5.862 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.671 6.126 -4.892 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.594 8.293 -3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.336 7.591 -2.304 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.879 7.134 -3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.224 8.200 -4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.181 8.880 -1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.269 9.632 -2.759 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.869 10.496 -1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.981 9.940 -4.765 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.026 10.944 -5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.212 11.736 -3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.833 11.949 -4.883 1.00 0.00 H new ATOM 401 N LEU A 29 -4.436 4.619 -3.228 1.00 0.00 N ATOM 402 CA LEU A 29 -3.860 3.581 -2.321 1.00 0.00 C ATOM 403 C LEU A 29 -3.361 4.251 -1.040 1.00 0.00 C ATOM 404 O LEU A 29 -2.964 5.399 -1.041 1.00 0.00 O ATOM 405 CB LEU A 29 -2.720 2.862 -3.053 1.00 0.00 C ATOM 406 CG LEU A 29 -2.058 1.789 -2.163 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.078 0.698 -1.765 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.902 1.154 -2.951 1.00 0.00 C ATOM 0 H LEU A 29 -3.849 4.884 -4.019 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.617 2.846 -2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.106 2.395 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.971 3.590 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.689 2.254 -1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.588 -0.047 -1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.900 1.153 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.466 0.218 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.420 0.392 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.290 0.697 -3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.175 1.923 -3.213 1.00 0.00 H new ATOM 420 N THR A 30 -3.396 3.540 0.058 1.00 0.00 N ATOM 421 CA THR A 30 -2.947 4.114 1.365 1.00 0.00 C ATOM 422 C THR A 30 -2.323 2.988 2.198 1.00 0.00 C ATOM 423 O THR A 30 -2.856 1.899 2.284 1.00 0.00 O ATOM 424 CB THR A 30 -4.173 4.713 2.082 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.287 3.856 1.886 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.503 6.089 1.492 1.00 0.00 C ATOM 0 H THR A 30 -3.720 2.574 0.106 1.00 0.00 H new ATOM 0 HA THR A 30 -2.205 4.900 1.220 1.00 0.00 H new ATOM 0 HB THR A 30 -3.953 4.815 3.145 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.071 4.229 2.341 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.370 6.506 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.650 6.755 1.623 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.724 5.986 0.430 1.00 0.00 H new ATOM 434 N ARG A 31 -1.182 3.232 2.791 1.00 0.00 N ATOM 435 CA ARG A 31 -0.512 2.164 3.590 1.00 0.00 C ATOM 436 C ARG A 31 -1.479 1.591 4.639 1.00 0.00 C ATOM 437 O ARG A 31 -1.251 0.539 5.198 1.00 0.00 O ATOM 438 CB ARG A 31 0.732 2.731 4.296 1.00 0.00 C ATOM 439 CG ARG A 31 1.803 3.148 3.257 1.00 0.00 C ATOM 440 CD ARG A 31 3.183 3.239 3.923 1.00 0.00 C ATOM 441 NE ARG A 31 3.151 4.263 5.008 1.00 0.00 N ATOM 442 CZ ARG A 31 4.106 4.315 5.901 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.097 3.466 5.852 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.067 5.217 6.843 1.00 0.00 N ATOM 0 H ARG A 31 -0.687 4.123 2.756 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.210 1.367 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.452 3.591 4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.145 1.984 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.831 2.424 2.443 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.539 4.110 2.818 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.464 2.269 4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.938 3.503 3.183 1.00 0.00 H new ATOM 0 HE ARG A 31 2.379 4.928 5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.128 2.760 5.116 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.840 3.509 6.549 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.293 5.880 6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.811 5.259 7.540 1.00 0.00 H new ATOM 458 N GLU A 32 -2.541 2.287 4.919 1.00 0.00 N ATOM 459 CA GLU A 32 -3.517 1.809 5.943 1.00 0.00 C ATOM 460 C GLU A 32 -4.040 0.400 5.613 1.00 0.00 C ATOM 461 O GLU A 32 -4.285 -0.390 6.503 1.00 0.00 O ATOM 462 CB GLU A 32 -4.698 2.784 6.001 1.00 0.00 C ATOM 463 CG GLU A 32 -5.615 2.420 7.172 1.00 0.00 C ATOM 464 CD GLU A 32 -6.708 3.482 7.315 1.00 0.00 C ATOM 465 OE1 GLU A 32 -6.444 4.495 7.939 1.00 0.00 O ATOM 466 OE2 GLU A 32 -7.789 3.263 6.796 1.00 0.00 O ATOM 0 H GLU A 32 -2.781 3.176 4.480 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.007 1.764 6.905 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.333 3.805 6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.256 2.749 5.066 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.064 1.441 7.005 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.036 2.352 8.093 1.00 0.00 H new ATOM 473 N ASP A 33 -4.229 0.069 4.355 1.00 0.00 N ATOM 474 CA ASP A 33 -4.755 -1.298 4.008 1.00 0.00 C ATOM 475 C ASP A 33 -3.575 -2.260 3.839 1.00 0.00 C ATOM 476 O ASP A 33 -3.436 -3.199 4.597 1.00 0.00 O ATOM 477 CB ASP A 33 -5.548 -1.223 2.696 1.00 0.00 C ATOM 478 CG ASP A 33 -6.117 -2.604 2.362 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.340 -3.541 2.277 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.322 -2.702 2.198 1.00 0.00 O ATOM 0 H ASP A 33 -4.044 0.679 3.558 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.409 -1.655 4.804 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.356 -0.498 2.789 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.902 -0.879 1.888 1.00 0.00 H new ATOM 485 N VAL A 34 -2.726 -2.038 2.845 1.00 0.00 N ATOM 486 CA VAL A 34 -1.541 -2.933 2.619 1.00 0.00 C ATOM 487 C VAL A 34 -0.902 -3.336 3.961 1.00 0.00 C ATOM 488 O VAL A 34 -0.259 -4.362 4.071 1.00 0.00 O ATOM 489 CB VAL A 34 -0.511 -2.184 1.755 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.532 -3.172 1.216 1.00 0.00 C ATOM 491 CG2 VAL A 34 -1.231 -1.502 0.580 1.00 0.00 C ATOM 0 H VAL A 34 -2.810 -1.269 2.181 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.867 -3.840 2.110 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.009 -1.431 2.362 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.259 -2.637 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.043 -3.653 2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.036 -3.930 0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.503 -0.971 -0.034 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.734 -2.256 -0.025 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.966 -0.795 0.965 1.00 0.00 H new ATOM 501 N GLU A 35 -1.100 -2.543 4.989 1.00 0.00 N ATOM 502 CA GLU A 35 -0.534 -2.882 6.331 1.00 0.00 C ATOM 503 C GLU A 35 -1.535 -3.785 7.078 1.00 0.00 C ATOM 504 O GLU A 35 -1.150 -4.816 7.593 1.00 0.00 O ATOM 505 CB GLU A 35 -0.295 -1.592 7.130 1.00 0.00 C ATOM 506 CG GLU A 35 0.909 -0.839 6.546 1.00 0.00 C ATOM 507 CD GLU A 35 1.026 0.536 7.208 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.082 1.302 7.108 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.056 0.799 7.805 1.00 0.00 O ATOM 0 H GLU A 35 -1.631 -1.673 4.954 1.00 0.00 H new ATOM 0 HA GLU A 35 0.415 -3.405 6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.183 -0.961 7.095 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.114 -1.830 8.178 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.822 -1.411 6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.792 -0.726 5.468 1.00 0.00 H new ATOM 516 N LYS A 36 -2.823 -3.429 7.144 1.00 0.00 N ATOM 517 CA LYS A 36 -3.808 -4.317 7.859 1.00 0.00 C ATOM 518 C LYS A 36 -3.590 -5.777 7.421 1.00 0.00 C ATOM 519 O LYS A 36 -3.689 -6.695 8.210 1.00 0.00 O ATOM 520 CB LYS A 36 -5.248 -3.873 7.523 1.00 0.00 C ATOM 521 CG LYS A 36 -5.625 -2.628 8.348 1.00 0.00 C ATOM 522 CD LYS A 36 -6.923 -2.004 7.809 1.00 0.00 C ATOM 523 CE LYS A 36 -8.093 -2.995 7.937 1.00 0.00 C ATOM 524 NZ LYS A 36 -9.380 -2.252 7.816 1.00 0.00 N ATOM 0 H LYS A 36 -3.216 -2.579 6.739 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.657 -4.239 8.936 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.330 -3.652 6.459 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.945 -4.684 7.734 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.753 -2.902 9.395 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.817 -1.897 8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.150 -1.091 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.791 -1.722 6.765 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.025 -3.758 7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.046 -3.510 8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.174 -2.918 7.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.442 -1.540 8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.423 -1.780 6.890 1.00 0.00 H new ATOM 538 N HIS A 37 -3.245 -5.985 6.178 1.00 0.00 N ATOM 539 CA HIS A 37 -2.963 -7.363 5.702 1.00 0.00 C ATOM 540 C HIS A 37 -1.653 -7.787 6.358 1.00 0.00 C ATOM 541 O HIS A 37 -1.598 -8.718 7.136 1.00 0.00 O ATOM 542 CB HIS A 37 -2.810 -7.351 4.175 1.00 0.00 C ATOM 543 CG HIS A 37 -2.459 -8.728 3.682 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.448 -9.833 4.517 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.102 -9.194 2.437 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.096 -10.900 3.775 1.00 0.00 C ATOM 547 NE2 HIS A 37 -1.874 -10.566 2.501 1.00 0.00 N ATOM 0 H HIS A 37 -3.147 -5.255 5.473 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.768 -8.052 5.958 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.737 -7.015 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.034 -6.643 3.885 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.013 -8.588 1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.004 -11.904 4.163 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.597 -11.184 1.738 1.00 0.00 H new ATOM 555 N LEU A 38 -0.601 -7.070 6.068 1.00 0.00 N ATOM 556 CA LEU A 38 0.721 -7.383 6.695 1.00 0.00 C ATOM 557 C LEU A 38 0.654 -6.993 8.194 1.00 0.00 C ATOM 558 O LEU A 38 -0.015 -7.657 8.960 1.00 0.00 O ATOM 559 CB LEU A 38 1.823 -6.568 6.006 1.00 0.00 C ATOM 560 CG LEU A 38 1.845 -6.859 4.491 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.729 -5.815 3.794 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.399 -8.277 4.219 1.00 0.00 C ATOM 0 H LEU A 38 -0.597 -6.279 5.423 1.00 0.00 H new ATOM 0 HA LEU A 38 0.944 -8.445 6.589 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.656 -5.504 6.175 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.791 -6.812 6.443 1.00 0.00 H new ATOM 0 HG LEU A 38 0.828 -6.806 4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.750 -6.013 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.324 -4.819 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.742 -5.871 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.407 -8.465 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.414 -8.352 4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.766 -9.015 4.712 1.00 0.00 H new ATOM 574 N ALA A 39 1.322 -5.922 8.643 1.00 0.00 N ATOM 575 CA ALA A 39 1.235 -5.550 10.088 1.00 0.00 C ATOM 576 C ALA A 39 1.528 -6.770 10.968 1.00 0.00 C ATOM 577 O ALA A 39 0.632 -7.415 11.472 1.00 0.00 O ATOM 578 CB ALA A 39 -0.171 -5.018 10.391 1.00 0.00 C ATOM 0 H ALA A 39 1.906 -5.314 8.069 1.00 0.00 H new ATOM 0 HA ALA A 39 1.973 -4.778 10.304 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.238 -4.746 11.444 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.368 -4.140 9.776 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.908 -5.790 10.168 1.00 0.00 H new