USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 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 NoAdj-H: A 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 NLE H : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 23 GLN :FLIP amide:sc= -2.39! C(o=-3.3!,f=-2.4!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.15) USER MOD Single : A 29 HIS : no HD1:sc= -0.7 K(o=-0.7,f=-3.9!) USER MOD Single : A 30 SER OG : rot -27:sc= 0.631 USER MOD Single : A 31 LYS NZ :NH3+ -158:sc= -33.7! (180deg=-37.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -3.604 20.338 23.672 1.00 0.00 N ATOM 2 CA PRO A 1 -3.292 19.570 22.479 1.00 0.00 C ATOM 3 C PRO A 1 -4.431 19.652 21.461 1.00 0.00 C ATOM 4 O PRO A 1 -5.509 20.158 21.770 1.00 0.00 O ATOM 5 CB PRO A 1 -3.040 18.156 22.975 1.00 0.00 C ATOM 6 CG PRO A 1 -3.670 18.080 24.357 1.00 0.00 C ATOM 7 CD PRO A 1 -3.970 19.499 24.811 1.00 0.00 C ATOM 0 H2 PRO A 1 -4.371 20.978 23.467 1.00 0.00 H new ATOM 0 H3 PRO A 1 -2.797 20.910 23.923 1.00 0.00 H new ATOM 0 HA PRO A 1 -2.420 19.953 21.949 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.484 17.422 22.303 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -1.972 17.943 23.020 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.584 17.487 24.328 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -2.995 17.590 25.058 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.022 19.618 25.069 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -3.393 19.761 25.698 1.00 0.00 H new ATOM 12 N PRO A 2 -4.147 19.133 20.237 1.00 0.00 N ATOM 13 CA PRO A 2 -5.135 19.142 19.172 1.00 0.00 C ATOM 14 C PRO A 2 -6.209 18.079 19.411 1.00 0.00 C ATOM 15 O PRO A 2 -5.942 17.048 20.027 1.00 0.00 O ATOM 16 CB PRO A 2 -4.341 18.908 17.897 1.00 0.00 C ATOM 17 CG PRO A 2 -3.012 18.316 18.336 1.00 0.00 C ATOM 18 CD PRO A 2 -2.881 18.525 19.836 1.00 0.00 C ATOM 0 HA PRO A 2 -5.685 20.081 19.116 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.869 18.229 17.227 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.192 19.841 17.353 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.968 17.254 18.093 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.187 18.797 17.810 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.713 17.581 20.354 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.037 19.173 20.073 1.00 0.00 H new ATOM 23 N ILE A 3 -7.402 18.366 18.912 1.00 0.00 N ATOM 24 CA ILE A 3 -8.518 17.447 19.063 1.00 0.00 C ATOM 25 C ILE A 3 -8.812 16.783 17.717 1.00 0.00 C ATOM 26 O ILE A 3 -9.948 16.803 17.245 1.00 0.00 O ATOM 27 CB ILE A 3 -9.725 18.166 19.670 1.00 0.00 C ATOM 28 CG1 ILE A 3 -10.906 17.208 19.837 1.00 0.00 C ATOM 29 CG2 ILE A 3 -10.099 19.401 18.848 1.00 0.00 C ATOM 30 CD1 ILE A 3 -11.495 17.304 21.246 1.00 0.00 C ATOM 0 H ILE A 3 -7.621 19.222 18.402 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.264 16.651 19.763 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.450 18.515 20.665 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.675 17.441 19.101 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.580 16.186 19.644 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -10.960 19.893 19.301 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.256 20.092 18.825 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.348 19.099 17.831 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.333 16.613 21.338 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.730 17.046 21.978 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.842 18.321 21.427 1.00 0.00 H new ATOM 41 N SER A 4 -7.769 16.208 17.137 1.00 0.00 N ATOM 42 CA SER A 4 -7.901 15.538 15.854 1.00 0.00 C ATOM 43 C SER A 4 -8.201 16.562 14.757 1.00 0.00 C ATOM 44 O SER A 4 -9.299 16.580 14.205 1.00 0.00 O ATOM 45 CB SER A 4 -8.998 14.473 15.899 1.00 0.00 C ATOM 46 OG SER A 4 -8.462 13.159 16.033 1.00 0.00 O ATOM 0 H SER A 4 -6.829 16.192 17.532 1.00 0.00 H new ATOM 0 HA SER A 4 -6.958 15.040 15.630 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.668 14.678 16.734 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.596 14.530 14.989 1.00 0.00 H new ATOM 0 HG SER A 4 -9.194 12.508 16.060 1.00 0.00 H new ATOM 51 N LEU A 5 -7.204 17.387 14.474 1.00 0.00 N ATOM 52 CA LEU A 5 -7.347 18.411 13.453 1.00 0.00 C ATOM 53 C LEU A 5 -5.976 19.021 13.153 1.00 0.00 C ATOM 54 O LEU A 5 -5.819 20.240 13.169 1.00 0.00 O ATOM 55 CB LEU A 5 -8.400 19.440 13.871 1.00 0.00 C ATOM 56 CG LEU A 5 -7.985 20.416 14.974 1.00 0.00 C ATOM 57 CD1 LEU A 5 -8.127 21.865 14.506 1.00 0.00 C ATOM 58 CD2 LEU A 5 -8.765 20.149 16.262 1.00 0.00 C ATOM 0 H LEU A 5 -6.294 17.367 14.934 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.712 17.974 12.523 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.684 20.017 12.991 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.290 18.905 14.203 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.931 20.253 15.197 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.826 22.538 15.309 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.491 22.030 13.636 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.165 22.061 14.239 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.452 20.856 17.030 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.832 20.268 16.073 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.568 19.132 16.602 1.00 0.00 H new ATOM 69 N ASP A 6 -5.019 18.144 12.888 1.00 0.00 N ATOM 70 CA ASP A 6 -3.668 18.581 12.584 1.00 0.00 C ATOM 71 C ASP A 6 -2.916 17.449 11.880 1.00 0.00 C ATOM 72 O ASP A 6 -2.394 17.636 10.781 1.00 0.00 O ATOM 73 CB ASP A 6 -2.902 18.932 13.862 1.00 0.00 C ATOM 74 CG ASP A 6 -1.754 19.926 13.676 1.00 0.00 C ATOM 75 OD1 ASP A 6 -1.776 20.631 12.644 1.00 0.00 O ATOM 76 OD2 ASP A 6 -0.882 19.959 14.570 1.00 0.00 O ATOM 0 H ASP A 6 -5.153 17.133 12.878 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.735 19.464 11.948 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.604 19.343 14.587 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.501 18.014 14.291 1.00 0.00 H new ATOM 80 N LEU A 7 -2.886 16.301 12.539 1.00 0.00 N ATOM 81 CA LEU A 7 -2.208 15.139 11.989 1.00 0.00 C ATOM 82 C LEU A 7 -3.240 14.203 11.359 1.00 0.00 C ATOM 83 O LEU A 7 -2.999 13.003 11.231 1.00 0.00 O ATOM 84 CB LEU A 7 -1.340 14.470 13.057 1.00 0.00 C ATOM 85 CG LEU A 7 0.152 14.806 13.017 1.00 0.00 C ATOM 86 CD1 LEU A 7 0.714 14.978 14.430 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.927 13.759 12.215 1.00 0.00 C ATOM 0 H LEU A 7 -3.320 16.150 13.449 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.522 15.437 11.196 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.728 14.746 14.037 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.451 13.390 12.963 1.00 0.00 H new ATOM 0 HG LEU A 7 0.274 15.760 12.505 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.776 15.216 14.373 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.187 15.788 14.935 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.579 14.053 14.990 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.985 14.021 12.202 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.801 12.780 12.677 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.548 13.729 11.194 1.00 0.00 H new ATOM 98 N THR A 8 -4.369 14.785 10.982 1.00 0.00 N ATOM 99 CA THR A 8 -5.438 14.017 10.368 1.00 0.00 C ATOM 100 C THR A 8 -5.266 13.984 8.848 1.00 0.00 C ATOM 101 O THR A 8 -5.266 12.912 8.243 1.00 0.00 O ATOM 102 CB THR A 8 -6.770 14.621 10.816 1.00 0.00 C ATOM 103 OG1 THR A 8 -6.815 14.363 12.216 1.00 0.00 O ATOM 104 CG2 THR A 8 -7.975 13.860 10.258 1.00 0.00 C ATOM 0 H THR A 8 -4.566 15.780 11.090 1.00 0.00 H new ATOM 0 HA THR A 8 -5.412 12.976 10.689 1.00 0.00 H new ATOM 0 HB THR A 8 -6.820 15.663 10.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.647 14.723 12.588 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.895 14.330 10.606 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.946 13.882 9.169 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.943 12.826 10.601 1.00 0.00 H new HETATM 112 N DPN A 9 -5.125 15.170 8.274 1.00 0.00 N HETATM 113 CA DPN A 9 -4.953 15.290 6.837 1.00 0.00 C HETATM 114 C DPN A 9 -3.751 14.473 6.358 1.00 0.00 C HETATM 115 O DPN A 9 -3.662 14.124 5.182 1.00 0.00 O HETATM 116 CB DPN A 9 -6.226 14.751 6.181 1.00 0.00 C HETATM 117 CG DPN A 9 -7.086 15.828 5.514 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.519 16.708 4.644 1.00 0.00 C HETATM 119 CD2 DPN A 9 -8.413 15.906 5.790 1.00 0.00 C HETATM 120 CE1 DPN A 9 -7.317 17.706 4.024 1.00 0.00 C HETATM 121 CE2 DPN A 9 -9.212 16.904 5.171 1.00 0.00 C HETATM 122 CZ DPN A 9 -8.646 17.783 4.301 1.00 0.00 C HETATM 0 HZ DPN A 9 -9.258 18.550 3.826 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -10.277 16.965 5.393 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -6.864 18.410 3.326 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -8.866 15.202 6.488 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -5.453 16.647 4.423 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -5.950 14.006 5.434 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -6.823 14.240 6.936 1.00 0.00 H new HETATM 0 HA DPN A 9 -4.776 16.332 6.571 1.00 0.00 H new ATOM 132 N HIS A 10 -2.857 14.190 7.294 1.00 0.00 N ATOM 133 CA HIS A 10 -1.666 13.419 6.983 1.00 0.00 C ATOM 134 C HIS A 10 -1.952 11.929 7.179 1.00 0.00 C ATOM 135 O HIS A 10 -1.170 11.082 6.749 1.00 0.00 O ATOM 136 CB HIS A 10 -0.473 13.908 7.808 1.00 0.00 C ATOM 137 CG HIS A 10 -0.103 15.351 7.560 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.165 15.935 6.307 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.332 16.319 8.416 1.00 0.00 C ATOM 140 CE1 HIS A 10 0.218 17.199 6.416 1.00 0.00 C ATOM 141 NE2 HIS A 10 0.526 17.434 7.723 1.00 0.00 N ATOM 0 H HIS A 10 -2.934 14.481 8.269 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.396 13.566 5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.699 13.779 8.866 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.390 13.280 7.587 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.492 16.199 9.477 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.276 17.917 5.611 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.852 18.321 8.106 1.00 0.00 H new ATOM 149 N LEU A 11 -3.075 11.655 7.827 1.00 0.00 N ATOM 150 CA LEU A 11 -3.473 10.282 8.084 1.00 0.00 C ATOM 151 C LEU A 11 -4.178 9.720 6.847 1.00 0.00 C ATOM 152 O LEU A 11 -4.468 8.526 6.783 1.00 0.00 O ATOM 153 CB LEU A 11 -4.312 10.198 9.361 1.00 0.00 C ATOM 154 CG LEU A 11 -5.829 10.152 9.165 1.00 0.00 C ATOM 155 CD1 LEU A 11 -6.281 8.761 8.714 1.00 0.00 C ATOM 156 CD2 LEU A 11 -6.559 10.610 10.429 1.00 0.00 C ATOM 0 H LEU A 11 -3.721 12.360 8.181 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.597 9.658 8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.010 9.308 9.913 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.072 11.058 9.987 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.093 10.850 8.370 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.363 8.755 8.582 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.799 8.510 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.004 8.026 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.635 10.568 10.263 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.294 9.956 11.259 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.268 11.633 10.666 1.00 0.00 H new ATOM 167 N LEU A 12 -4.433 10.606 5.897 1.00 0.00 N ATOM 168 CA LEU A 12 -5.098 10.214 4.666 1.00 0.00 C ATOM 169 C LEU A 12 -4.045 9.836 3.621 1.00 0.00 C ATOM 170 O LEU A 12 -4.090 8.744 3.057 1.00 0.00 O ATOM 171 CB LEU A 12 -6.059 11.311 4.203 1.00 0.00 C ATOM 172 CG LEU A 12 -5.693 12.014 2.894 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.706 11.033 1.721 1.00 0.00 C ATOM 174 CD2 LEU A 12 -6.604 13.218 2.646 1.00 0.00 C ATOM 0 H LEU A 12 -4.191 11.595 5.954 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.716 9.331 4.831 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.052 10.874 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.127 12.063 4.989 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.675 12.393 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.442 11.559 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.983 10.238 1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.702 10.602 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.323 13.700 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.640 12.884 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.499 13.929 3.466 1.00 0.00 H new ATOM 185 N ARG A 13 -3.125 10.762 3.394 1.00 0.00 N ATOM 186 CA ARG A 13 -2.063 10.540 2.427 1.00 0.00 C ATOM 187 C ARG A 13 -1.127 9.431 2.912 1.00 0.00 C ATOM 188 O ARG A 13 -0.594 8.667 2.107 1.00 0.00 O ATOM 189 CB ARG A 13 -1.253 11.817 2.195 1.00 0.00 C ATOM 190 CG ARG A 13 -0.680 12.349 3.512 1.00 0.00 C ATOM 191 CD ARG A 13 0.323 13.475 3.257 1.00 0.00 C ATOM 192 NE ARG A 13 1.644 12.906 2.904 1.00 0.00 N ATOM 193 CZ ARG A 13 2.758 13.634 2.748 1.00 0.00 C ATOM 194 NH1 ARG A 13 2.719 14.963 2.913 1.00 0.00 N ATOM 195 NH2 ARG A 13 3.912 13.032 2.428 1.00 0.00 N ATOM 0 H ARG A 13 -3.093 11.667 3.863 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.528 10.243 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.441 11.615 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.887 12.576 1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.490 12.714 4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.193 11.539 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.034 14.115 2.450 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.413 14.101 4.145 1.00 0.00 H new ATOM 0 HE ARG A 13 1.710 11.897 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.841 15.421 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.567 15.517 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.942 12.020 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.760 13.586 2.309 1.00 0.00 H new ATOM 206 N GLU A 14 -0.955 9.377 4.224 1.00 0.00 N ATOM 207 CA GLU A 14 -0.092 8.374 4.825 1.00 0.00 C ATOM 208 C GLU A 14 -0.743 6.992 4.736 1.00 0.00 C ATOM 209 O GLU A 14 -0.115 6.034 4.286 1.00 0.00 O ATOM 210 CB GLU A 14 0.238 8.732 6.275 1.00 0.00 C ATOM 211 CG GLU A 14 1.161 9.950 6.343 1.00 0.00 C ATOM 212 CD GLU A 14 2.620 9.543 6.125 1.00 0.00 C ATOM 213 OE1 GLU A 14 2.979 9.327 4.947 1.00 0.00 O ATOM 214 OE2 GLU A 14 3.344 9.459 7.140 1.00 0.00 O ATOM 0 H GLU A 14 -1.398 10.011 4.888 1.00 0.00 H new ATOM 0 HA GLU A 14 0.845 8.349 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.683 8.938 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.715 7.882 6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.866 10.678 5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.056 10.437 7.313 1.00 0.00 H new ATOM 219 N VAL A 15 -1.993 6.932 5.171 1.00 0.00 N ATOM 220 CA VAL A 15 -2.735 5.684 5.146 1.00 0.00 C ATOM 221 C VAL A 15 -2.941 5.246 3.696 1.00 0.00 C ATOM 222 O VAL A 15 -2.685 4.094 3.348 1.00 0.00 O ATOM 223 CB VAL A 15 -4.049 5.840 5.916 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.962 4.634 5.691 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.788 6.063 7.406 1.00 0.00 C ATOM 0 H VAL A 15 -2.511 7.728 5.543 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.172 4.896 5.646 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.561 6.722 5.532 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.888 4.770 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.188 4.542 4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.461 3.729 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.738 6.171 7.930 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.245 5.210 7.812 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.195 6.968 7.540 1.00 0.00 H new ATOM 235 N LEU A 16 -3.401 6.189 2.886 1.00 0.00 N ATOM 236 CA LEU A 16 -3.644 5.916 1.479 1.00 0.00 C ATOM 237 C LEU A 16 -2.506 5.054 0.928 1.00 0.00 C ATOM 238 O LEU A 16 -2.745 4.115 0.171 1.00 0.00 O ATOM 239 CB LEU A 16 -3.857 7.221 0.709 1.00 0.00 C ATOM 240 CG LEU A 16 -5.299 7.725 0.630 1.00 0.00 C ATOM 241 CD1 LEU A 16 -5.404 8.945 -0.287 1.00 0.00 C ATOM 242 CD2 LEU A 16 -6.249 6.604 0.203 1.00 0.00 C ATOM 0 H LEU A 16 -3.612 7.143 3.177 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.565 5.346 1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.247 7.997 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.484 7.086 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.604 8.044 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.439 9.283 -0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.775 9.746 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.073 8.676 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.268 6.989 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.955 6.232 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.202 5.792 0.928 1.00 0.00 H new ATOM 253 N GLU A 17 -1.293 5.405 1.330 1.00 0.00 N ATOM 254 CA GLU A 17 -0.117 4.676 0.885 1.00 0.00 C ATOM 255 C GLU A 17 -0.232 3.200 1.269 1.00 0.00 C ATOM 256 O GLU A 17 -0.142 2.324 0.410 1.00 0.00 O ATOM 257 CB GLU A 17 1.160 5.294 1.457 1.00 0.00 C ATOM 258 CG GLU A 17 1.838 6.203 0.430 1.00 0.00 C ATOM 259 CD GLU A 17 2.916 7.067 1.089 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.651 6.511 1.933 1.00 0.00 O ATOM 261 OE2 GLU A 17 2.980 8.264 0.733 1.00 0.00 O ATOM 0 H GLU A 17 -1.099 6.184 1.959 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.059 4.745 -0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.921 5.867 2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.847 4.503 1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.284 5.597 -0.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.093 6.843 -0.043 1.00 0.00 H new HETATM 266 N NLE A 18 -0.428 2.970 2.559 1.00 0.00 N HETATM 267 CA NLE A 18 -0.557 1.615 3.066 1.00 0.00 C HETATM 268 C NLE A 18 -2.025 1.200 3.158 1.00 0.00 C HETATM 269 O NLE A 18 -2.454 0.639 4.166 1.00 0.00 O HETATM 270 CB NLE A 18 0.097 1.517 4.456 1.00 0.00 C HETATM 271 CG NLE A 18 -0.679 2.402 5.448 1.00 0.00 C HETATM 272 CD NLE A 18 0.284 3.419 6.086 1.00 0.00 C HETATM 273 CE NLE A 18 1.027 2.753 7.258 1.00 0.00 C HETATM 0 HG3 NLE A 18 -1.487 2.922 4.933 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -1.138 1.785 6.220 1.00 0.00 H new HETATM 0 HE3 NLE A 18 0.305 2.418 8.003 1.00 0.00 H new HETATM 0 HE2 NLE A 18 1.593 1.897 6.891 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.710 3.472 7.711 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.998 3.776 5.344 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.270 4.289 6.439 1.00 0.00 H new HETATM 0 HB3 NLE A 18 0.098 0.482 4.798 1.00 0.00 H new HETATM 0 HB2 NLE A 18 1.138 1.836 4.404 1.00 0.00 H new HETATM 0 HA NLE A 18 -0.053 0.941 2.373 1.00 0.00 H new ATOM 285 N ALA A 19 -2.758 1.491 2.092 1.00 0.00 N ATOM 286 CA ALA A 19 -4.169 1.155 2.040 1.00 0.00 C ATOM 287 C ALA A 19 -4.489 0.520 0.685 1.00 0.00 C ATOM 288 O ALA A 19 -5.655 0.319 0.349 1.00 0.00 O ATOM 289 CB ALA A 19 -5.004 2.410 2.307 1.00 0.00 C ATOM 0 H ALA A 19 -2.399 1.956 1.258 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.418 0.427 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.064 2.157 2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.761 2.805 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.782 3.162 1.550 1.00 0.00 H new ATOM 295 N ARG A 20 -3.432 0.223 -0.056 1.00 0.00 N ATOM 296 CA ARG A 20 -3.585 -0.385 -1.368 1.00 0.00 C ATOM 297 C ARG A 20 -2.887 -1.747 -1.406 1.00 0.00 C ATOM 298 O ARG A 20 -3.400 -2.694 -2.000 1.00 0.00 O ATOM 299 CB ARG A 20 -3.001 0.510 -2.462 1.00 0.00 C ATOM 300 CG ARG A 20 -3.923 1.697 -2.748 1.00 0.00 C ATOM 301 CD ARG A 20 -4.799 1.428 -3.974 1.00 0.00 C ATOM 302 NE ARG A 20 -6.158 1.029 -3.547 1.00 0.00 N ATOM 303 CZ ARG A 20 -7.164 0.768 -4.394 1.00 0.00 C ATOM 304 NH1 ARG A 20 -6.970 0.864 -5.715 1.00 0.00 N ATOM 305 NH2 ARG A 20 -8.365 0.412 -3.917 1.00 0.00 N ATOM 0 H ARG A 20 -2.466 0.392 0.226 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.652 -0.514 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.020 0.872 -2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.856 -0.070 -3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.554 1.889 -1.880 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.326 2.594 -2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.852 2.321 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.355 0.641 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.341 0.947 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.056 1.136 -6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.736 0.665 -6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.513 0.340 -2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.131 0.213 -4.561 1.00 0.00 H new ATOM 316 N ALA A 21 -1.729 -1.801 -0.764 1.00 0.00 N ATOM 317 CA ALA A 21 -0.956 -3.030 -0.717 1.00 0.00 C ATOM 318 C ALA A 21 -1.436 -3.885 0.456 1.00 0.00 C ATOM 319 O ALA A 21 -1.313 -5.108 0.429 1.00 0.00 O ATOM 320 CB ALA A 21 0.533 -2.693 -0.623 1.00 0.00 C ATOM 0 H ALA A 21 -1.308 -1.013 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.102 -3.610 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.113 -3.615 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.830 -2.111 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.718 -2.113 0.281 1.00 0.00 H new ATOM 326 N GLU A 22 -1.972 -3.207 1.460 1.00 0.00 N ATOM 327 CA GLU A 22 -2.472 -3.889 2.642 1.00 0.00 C ATOM 328 C GLU A 22 -3.664 -4.777 2.279 1.00 0.00 C ATOM 329 O GLU A 22 -3.860 -5.834 2.877 1.00 0.00 O ATOM 330 CB GLU A 22 -2.847 -2.887 3.736 1.00 0.00 C ATOM 331 CG GLU A 22 -3.417 -3.603 4.963 1.00 0.00 C ATOM 332 CD GLU A 22 -3.272 -2.739 6.217 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.111 -2.448 6.575 1.00 0.00 O ATOM 334 OE2 GLU A 22 -4.327 -2.391 6.790 1.00 0.00 O ATOM 0 H GLU A 22 -2.071 -2.192 1.480 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.678 -4.524 3.034 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.968 -2.310 4.023 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.581 -2.179 3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.469 -3.836 4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.900 -4.551 5.108 1.00 0.00 H new ATOM 339 N GLN A 23 -4.428 -4.316 1.300 1.00 0.00 N ATOM 340 CA GLN A 23 -5.595 -5.054 0.851 1.00 0.00 C ATOM 341 C GLN A 23 -5.373 -5.585 -0.567 1.00 0.00 C ATOM 342 O GLN A 23 -6.324 -5.729 -1.335 1.00 0.00 O ATOM 343 CB GLN A 23 -6.854 -4.188 0.922 1.00 0.00 C ATOM 344 CG GLN A 23 -6.763 -3.008 -0.050 1.00 0.00 C ATOM 345 CD GLN A 23 -7.322 -1.733 0.583 1.00 0.00 C ATOM 346 OE1 GLN A 23 -6.826 -1.463 1.788 1.00 0.00 O flip ATOM 347 NE2 GLN A 23 -8.150 -1.039 0.015 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.261 -3.440 0.805 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.742 -5.904 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.730 -4.792 0.685 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.988 -3.817 1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -2.850 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.316 -3.239 -0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.489 -1.304 -0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.503 -0.194 0.465 1.00 0.00 H new ATOM 354 N LEU A 24 -4.114 -5.859 -0.872 1.00 0.00 N ATOM 355 CA LEU A 24 -3.755 -6.371 -2.183 1.00 0.00 C ATOM 356 C LEU A 24 -2.245 -6.607 -2.238 1.00 0.00 C ATOM 357 O LEU A 24 -1.610 -6.355 -3.262 1.00 0.00 O ATOM 358 CB LEU A 24 -4.272 -5.438 -3.282 1.00 0.00 C ATOM 359 CG LEU A 24 -4.847 -6.120 -4.525 1.00 0.00 C ATOM 360 CD1 LEU A 24 -6.162 -6.833 -4.201 1.00 0.00 C ATOM 361 CD2 LEU A 24 -5.005 -5.122 -5.673 1.00 0.00 C ATOM 0 H LEU A 24 -3.329 -5.736 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.235 -7.333 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.043 -4.797 -2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.454 -4.788 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.140 -6.882 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.549 -7.309 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.987 -7.590 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.888 -6.108 -3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.415 -5.632 -6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.680 -4.322 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.032 -4.700 -5.925 1.00 0.00 H new ATOM 372 N ALA A 25 -1.713 -7.089 -1.125 1.00 0.00 N ATOM 373 CA ALA A 25 -0.289 -7.364 -1.034 1.00 0.00 C ATOM 374 C ALA A 25 0.084 -7.621 0.428 1.00 0.00 C ATOM 375 O ALA A 25 1.019 -7.016 0.949 1.00 0.00 O ATOM 376 CB ALA A 25 0.495 -6.197 -1.639 1.00 0.00 C ATOM 0 H ALA A 25 -2.242 -7.296 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.033 -8.259 -1.602 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.563 -6.402 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.215 -6.074 -2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.266 -5.282 -1.092 1.00 0.00 H new ATOM 382 N GLN A 26 -0.666 -8.520 1.047 1.00 0.00 N ATOM 383 CA GLN A 26 -0.427 -8.864 2.438 1.00 0.00 C ATOM 384 C GLN A 26 -1.470 -9.874 2.922 1.00 0.00 C ATOM 385 O GLN A 26 -1.135 -10.838 3.609 1.00 0.00 O ATOM 386 CB GLN A 26 -0.423 -7.614 3.320 1.00 0.00 C ATOM 387 CG GLN A 26 0.721 -7.663 4.335 1.00 0.00 C ATOM 388 CD GLN A 26 1.413 -6.303 4.446 1.00 0.00 C ATOM 389 OE1 GLN A 26 1.111 -5.491 5.305 1.00 0.00 O ATOM 390 NE2 GLN A 26 2.358 -6.101 3.532 1.00 0.00 N ATOM 0 H GLN A 26 -1.440 -9.021 0.611 1.00 0.00 H new ATOM 0 HA GLN A 26 0.558 -9.324 2.514 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.323 -6.725 2.697 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.375 -7.531 3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.334 -7.959 5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.445 -8.420 4.036 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.561 -6.823 2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.879 -5.224 3.523 1.00 0.00 H new ATOM 397 N GLN A 27 -2.714 -9.618 2.544 1.00 0.00 N ATOM 398 CA GLN A 27 -3.808 -10.493 2.931 1.00 0.00 C ATOM 399 C GLN A 27 -3.940 -11.649 1.939 1.00 0.00 C ATOM 400 O GLN A 27 -4.224 -12.780 2.332 1.00 0.00 O ATOM 401 CB GLN A 27 -5.120 -9.713 3.042 1.00 0.00 C ATOM 402 CG GLN A 27 -5.944 -10.192 4.239 1.00 0.00 C ATOM 403 CD GLN A 27 -5.842 -9.207 5.405 1.00 0.00 C ATOM 404 OE1 GLN A 27 -6.087 -8.020 5.271 1.00 0.00 O ATOM 405 NE2 GLN A 27 -5.466 -9.765 6.553 1.00 0.00 N ATOM 0 H GLN A 27 -2.989 -8.818 1.974 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.585 -10.908 3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.907 -8.649 3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.698 -9.835 2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.987 -10.306 3.945 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.594 -11.174 4.556 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.276 -10.766 6.595 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.367 -9.191 7.391 1.00 0.00 H new ATOM 412 N GLU A 28 -3.728 -11.327 0.671 1.00 0.00 N ATOM 413 CA GLU A 28 -3.820 -12.325 -0.381 1.00 0.00 C ATOM 414 C GLU A 28 -3.021 -13.573 0.002 1.00 0.00 C ATOM 415 O GLU A 28 -3.429 -14.693 -0.305 1.00 0.00 O ATOM 416 CB GLU A 28 -3.342 -11.756 -1.718 1.00 0.00 C ATOM 417 CG GLU A 28 -4.174 -12.310 -2.877 1.00 0.00 C ATOM 418 CD GLU A 28 -3.877 -13.794 -3.107 1.00 0.00 C ATOM 419 OE1 GLU A 28 -3.269 -14.153 -4.126 1.00 0.00 O ATOM 0 H GLU A 28 -3.493 -10.388 0.349 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.866 -12.609 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.414 -10.668 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.291 -12.004 -1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.235 -12.177 -2.664 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.958 -11.747 -3.785 1.00 0.00 H new ATOM 426 N HIS A 29 -1.898 -13.339 0.665 1.00 0.00 N ATOM 427 CA HIS A 29 -1.040 -14.430 1.092 1.00 0.00 C ATOM 428 C HIS A 29 -1.735 -15.227 2.198 1.00 0.00 C ATOM 429 O HIS A 29 -1.573 -16.443 2.286 1.00 0.00 O ATOM 430 CB HIS A 29 0.335 -13.907 1.513 1.00 0.00 C ATOM 431 CG HIS A 29 0.871 -12.808 0.627 1.00 0.00 C ATOM 432 ND1 HIS A 29 0.465 -11.490 0.738 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.785 -12.845 -0.384 1.00 0.00 C ATOM 434 CE1 HIS A 29 1.111 -10.775 -0.171 1.00 0.00 C ATOM 435 NE2 HIS A 29 1.929 -11.617 -0.866 1.00 0.00 N ATOM 0 H HIS A 29 -1.563 -12.409 0.917 1.00 0.00 H new ATOM 0 HA HIS A 29 -0.866 -15.109 0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.274 -13.537 2.537 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.043 -14.736 1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.304 -13.725 -0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.008 -9.712 -0.333 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.549 -11.347 -1.630 1.00 0.00 H new ATOM 443 N SER A 30 -2.494 -14.510 3.013 1.00 0.00 N ATOM 444 CA SER A 30 -3.213 -15.135 4.109 1.00 0.00 C ATOM 445 C SER A 30 -4.430 -15.891 3.572 1.00 0.00 C ATOM 446 O SER A 30 -5.164 -16.516 4.337 1.00 0.00 O ATOM 447 CB SER A 30 -3.648 -14.098 5.145 1.00 0.00 C ATOM 448 OG SER A 30 -4.453 -14.672 6.172 1.00 0.00 O ATOM 0 H SER A 30 -2.627 -13.502 2.936 1.00 0.00 H new ATOM 0 HA SER A 30 -2.542 -15.840 4.600 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.766 -13.639 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.205 -13.303 4.650 1.00 0.00 H new ATOM 0 HG SER A 30 -4.917 -15.461 5.821 1.00 0.00 H new ATOM 453 N LYS A 31 -4.608 -15.808 2.262 1.00 0.00 N ATOM 454 CA LYS A 31 -5.724 -16.477 1.613 1.00 0.00 C ATOM 455 C LYS A 31 -5.250 -17.815 1.046 1.00 0.00 C ATOM 456 O LYS A 31 -5.996 -18.794 1.049 1.00 0.00 O ATOM 457 CB LYS A 31 -6.365 -15.559 0.572 1.00 0.00 C ATOM 458 CG LYS A 31 -7.199 -16.363 -0.428 1.00 0.00 C ATOM 459 CD LYS A 31 -6.493 -16.456 -1.782 1.00 0.00 C ATOM 460 CE LYS A 31 -6.113 -15.067 -2.298 1.00 0.00 C ATOM 461 NZ LYS A 31 -4.719 -14.737 -1.923 1.00 0.00 N ATOM 0 H LYS A 31 -3.998 -15.287 1.632 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.510 -16.698 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.997 -14.824 1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.589 -15.006 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.376 -17.365 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.174 -15.893 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.598 -17.071 -1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.144 -16.950 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.222 -15.033 -3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.793 -14.321 -1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.591 -13.705 -1.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.521 -15.099 -0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.064 -15.175 -2.602 1.00 0.00 H new ATOM 473 N ARG A 32 -4.013 -17.817 0.573 1.00 0.00 N ATOM 474 CA ARG A 32 -3.430 -19.021 0.002 1.00 0.00 C ATOM 475 C ARG A 32 -3.495 -20.170 1.010 1.00 0.00 C ATOM 476 O ARG A 32 -3.378 -21.336 0.637 1.00 0.00 O ATOM 477 CB ARG A 32 -1.974 -18.789 -0.404 1.00 0.00 C ATOM 478 CG ARG A 32 -1.071 -18.687 0.826 1.00 0.00 C ATOM 479 CD ARG A 32 -0.117 -19.882 0.907 1.00 0.00 C ATOM 480 NE ARG A 32 0.960 -19.737 -0.097 1.00 0.00 N ATOM 481 CZ ARG A 32 2.047 -20.518 -0.149 1.00 0.00 C ATOM 482 NH1 ARG A 32 2.210 -21.501 0.746 1.00 0.00 N ATOM 483 NH2 ARG A 32 2.975 -20.313 -1.096 1.00 0.00 N ATOM 0 H ARG A 32 -3.397 -17.004 0.573 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.005 -19.279 -0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.636 -19.606 -1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.898 -17.874 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.497 -17.761 0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.682 -18.643 1.728 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.313 -19.948 1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.665 -20.808 0.734 1.00 0.00 H new ATOM 0 HE ARG A 32 0.869 -18.997 -0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.506 -21.655 1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.038 -22.095 0.706 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.853 -19.563 -1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.803 -20.907 -1.136 1.00 0.00 H new ATOM 494 N LYS A 33 -3.679 -19.801 2.270 1.00 0.00 N ATOM 495 CA LYS A 33 -3.760 -20.787 3.334 1.00 0.00 C ATOM 496 C LYS A 33 -4.865 -21.793 3.008 1.00 0.00 C ATOM 497 O LYS A 33 -4.763 -22.967 3.361 1.00 0.00 O ATOM 498 CB LYS A 33 -3.936 -20.098 4.689 1.00 0.00 C ATOM 499 CG LYS A 33 -5.320 -19.455 4.803 1.00 0.00 C ATOM 500 CD LYS A 33 -5.523 -18.829 6.183 1.00 0.00 C ATOM 501 CE LYS A 33 -7.011 -18.689 6.508 1.00 0.00 C ATOM 502 NZ LYS A 33 -7.231 -18.750 7.971 1.00 0.00 N ATOM 0 H LYS A 33 -3.774 -18.833 2.577 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.828 -21.348 3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.802 -20.825 5.490 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.166 -19.337 4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.434 -18.692 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.089 -20.206 4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.038 -19.445 6.940 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.046 -17.849 6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.387 -17.744 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.573 -19.483 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.246 -18.653 8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.890 -19.663 8.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.711 -17.977 8.433 1.00 0.00 H new ATOM 512 N LEU A 34 -5.894 -21.298 2.337 1.00 0.00 N ATOM 513 CA LEU A 34 -7.016 -22.140 1.960 1.00 0.00 C ATOM 514 C LEU A 34 -6.517 -23.274 1.061 1.00 0.00 C ATOM 515 O LEU A 34 -6.703 -24.448 1.378 1.00 0.00 O ATOM 516 CB LEU A 34 -8.128 -21.300 1.328 1.00 0.00 C ATOM 517 CG LEU A 34 -9.487 -21.349 2.032 1.00 0.00 C ATOM 518 CD1 LEU A 34 -10.288 -22.575 1.591 1.00 0.00 C ATOM 519 CD2 LEU A 34 -9.320 -21.288 3.551 1.00 0.00 C ATOM 0 H LEU A 34 -5.974 -20.324 2.045 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.459 -22.602 2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.797 -20.262 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.263 -21.628 0.297 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.058 -20.469 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.249 -22.586 2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.453 -22.534 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.733 -23.480 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.300 -21.324 4.027 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.723 -22.136 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.818 -20.360 3.825 1.00 0.00 H new HETATM 530 N NLE A 35 -5.894 -22.883 -0.040 1.00 0.00 N HETATM 531 CA NLE A 35 -5.368 -23.852 -0.987 1.00 0.00 C HETATM 532 C NLE A 35 -3.911 -24.190 -0.670 1.00 0.00 C HETATM 533 O NLE A 35 -3.057 -24.163 -1.556 1.00 0.00 O HETATM 534 CB NLE A 35 -5.471 -23.292 -2.416 1.00 0.00 C HETATM 535 CG NLE A 35 -5.938 -24.406 -3.369 1.00 0.00 C HETATM 536 CD NLE A 35 -4.789 -25.405 -3.587 1.00 0.00 C HETATM 537 CE NLE A 35 -5.173 -26.389 -4.706 1.00 0.00 C HETATM 0 HG3 NLE A 35 -6.805 -24.917 -2.951 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -6.249 -23.978 -4.322 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -6.076 -26.929 -4.421 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -5.356 -25.838 -5.628 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -4.360 -27.098 -4.862 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -3.875 -24.873 -3.853 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -4.585 -25.948 -2.664 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -6.173 -22.458 -2.442 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -4.504 -22.905 -2.737 1.00 0.00 H new HETATM 0 HA NLE A 35 -5.959 -24.765 -0.908 1.00 0.00 H new ATOM 549 N GLU A 36 -3.669 -24.502 0.595 1.00 0.00 N ATOM 550 CA GLU A 36 -2.328 -24.846 1.038 1.00 0.00 C ATOM 551 C GLU A 36 -2.199 -26.360 1.213 1.00 0.00 C ATOM 552 O GLU A 36 -1.376 -26.996 0.556 1.00 0.00 O ATOM 553 CB GLU A 36 -1.975 -24.112 2.333 1.00 0.00 C ATOM 554 CG GLU A 36 -0.626 -23.399 2.209 1.00 0.00 C ATOM 555 CD GLU A 36 0.206 -23.576 3.480 1.00 0.00 C ATOM 556 OE1 GLU A 36 0.471 -24.747 3.826 1.00 0.00 O ATOM 557 OE2 GLU A 36 0.559 -22.536 4.076 1.00 0.00 O ATOM 0 H GLU A 36 -4.379 -24.524 1.327 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.620 -24.527 0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.754 -23.386 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.941 -24.822 3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.079 -23.795 1.354 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.787 -22.338 2.021 1.00 0.00 H new ATOM 562 N ILE A 37 -3.023 -26.894 2.103 1.00 0.00 N ATOM 563 CA ILE A 37 -3.011 -28.322 2.372 1.00 0.00 C ATOM 564 C ILE A 37 -1.671 -28.705 3.002 1.00 0.00 C ATOM 565 O ILE A 37 -0.668 -28.022 2.801 1.00 0.00 O ATOM 566 CB ILE A 37 -3.343 -29.109 1.104 1.00 0.00 C ATOM 567 CG1 ILE A 37 -4.854 -29.142 0.858 1.00 0.00 C ATOM 568 CG2 ILE A 37 -2.741 -30.514 1.157 1.00 0.00 C ATOM 569 CD1 ILE A 37 -5.293 -27.964 -0.015 1.00 0.00 C ATOM 0 H ILE A 37 -3.703 -26.363 2.647 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.788 -28.582 3.091 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.890 -28.596 0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -5.127 -30.080 0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -5.382 -29.110 1.811 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.992 -31.052 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.657 -30.442 1.250 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.144 -31.050 2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -6.370 -28.011 -0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -5.040 -27.028 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.781 -28.013 -0.976 1.00 0.00 H new ATOM 580 N ILE A 38 -1.697 -29.799 3.751 1.00 0.00 N ATOM 581 CA ILE A 38 -0.496 -30.282 4.410 1.00 0.00 C ATOM 582 C ILE A 38 0.635 -30.393 3.385 1.00 0.00 C ATOM 583 O ILE A 38 1.590 -29.620 3.423 1.00 0.00 O ATOM 584 CB ILE A 38 -0.781 -31.588 5.154 1.00 0.00 C ATOM 585 CG1 ILE A 38 -1.852 -31.383 6.229 1.00 0.00 C ATOM 586 CG2 ILE A 38 0.504 -32.184 5.730 1.00 0.00 C ATOM 587 CD1 ILE A 38 -1.248 -30.766 7.493 1.00 0.00 C ATOM 0 H ILE A 38 -2.531 -30.363 3.915 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.169 -29.573 5.171 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.176 -32.310 4.439 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.640 -30.735 5.844 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.316 -32.339 6.472 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.272 -33.112 6.253 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.204 -32.390 4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.953 -31.476 6.427 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.029 -30.631 8.241 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.478 -31.428 7.889 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.806 -29.799 7.251 1.00 0.00 H new TER 598 ILE A 38