USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=4 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 Set 1.1: A 4 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 THR OG1 : rot 163:sc= -1.77 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 1.26 K(o=1.3,f=-0.27) USER MOD Single : A 26 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.28) USER MOD Single : A 27 GLN : amide:sc=-0.00232 X(o=-0.0023,f=-0.13) USER MOD Single : A 29 HIS : no HD1:sc= -3.68! C(o=-3.7!,f=-6.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -148:sc= -20.7! (180deg=-24.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -5.882 12.187 22.612 1.00 0.00 N ATOM 2 CA PRO A 1 -5.450 13.281 21.758 1.00 0.00 C ATOM 3 C PRO A 1 -6.450 13.520 20.625 1.00 0.00 C ATOM 4 O PRO A 1 -7.225 12.630 20.278 1.00 0.00 O ATOM 5 CB PRO A 1 -4.074 12.870 21.259 1.00 0.00 C ATOM 6 CG PRO A 1 -3.984 11.367 21.474 1.00 0.00 C ATOM 7 CD PRO A 1 -5.122 10.960 22.396 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.871 12.002 22.445 1.00 0.00 H new ATOM 0 H3 PRO A 1 -5.792 12.469 23.588 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.400 14.233 22.287 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.949 13.122 20.206 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -3.288 13.391 21.807 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.056 10.840 20.523 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -3.023 11.101 21.913 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.741 10.186 21.943 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -4.745 10.557 23.336 1.00 0.00 H new ATOM 12 N PRO A 2 -6.399 14.759 20.066 1.00 0.00 N ATOM 13 CA PRO A 2 -7.291 15.126 18.979 1.00 0.00 C ATOM 14 C PRO A 2 -6.851 14.477 17.666 1.00 0.00 C ATOM 15 O PRO A 2 -5.793 13.853 17.601 1.00 0.00 O ATOM 16 CB PRO A 2 -7.250 16.645 18.934 1.00 0.00 C ATOM 17 CG PRO A 2 -5.991 17.051 19.683 1.00 0.00 C ATOM 18 CD PRO A 2 -5.495 15.838 20.452 1.00 0.00 C ATOM 0 HA PRO A 2 -8.310 14.772 19.133 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.225 17.005 17.905 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.137 17.074 19.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.228 17.400 18.987 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.201 17.875 20.364 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.463 15.601 20.194 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.523 16.012 21.528 1.00 0.00 H new ATOM 23 N ILE A 3 -7.685 14.647 16.651 1.00 0.00 N ATOM 24 CA ILE A 3 -7.396 14.085 15.342 1.00 0.00 C ATOM 25 C ILE A 3 -7.995 14.986 14.261 1.00 0.00 C ATOM 26 O ILE A 3 -9.104 15.496 14.417 1.00 0.00 O ATOM 27 CB ILE A 3 -7.872 12.633 15.265 1.00 0.00 C ATOM 28 CG1 ILE A 3 -6.934 11.706 16.041 1.00 0.00 C ATOM 29 CG2 ILE A 3 -8.044 12.189 13.810 1.00 0.00 C ATOM 30 CD1 ILE A 3 -7.386 11.560 17.494 1.00 0.00 C ATOM 0 H ILE A 3 -8.561 15.166 16.708 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.320 14.053 15.171 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.851 12.569 15.739 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.909 10.726 15.564 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.919 12.102 16.010 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.383 11.153 13.783 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.781 12.825 13.320 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.090 12.272 13.289 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.702 10.896 18.023 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.387 12.538 17.975 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.392 11.141 17.522 1.00 0.00 H new ATOM 41 N SER A 4 -7.236 15.158 13.189 1.00 0.00 N ATOM 42 CA SER A 4 -7.678 15.988 12.083 1.00 0.00 C ATOM 43 C SER A 4 -7.819 17.441 12.543 1.00 0.00 C ATOM 44 O SER A 4 -8.931 17.952 12.664 1.00 0.00 O ATOM 45 CB SER A 4 -9.002 15.483 11.508 1.00 0.00 C ATOM 46 OG SER A 4 -8.864 14.205 10.893 1.00 0.00 O ATOM 0 H SER A 4 -6.316 14.736 13.063 1.00 0.00 H new ATOM 0 HA SER A 4 -6.927 15.934 11.295 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.744 15.424 12.304 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.376 16.199 10.776 1.00 0.00 H new ATOM 0 HG SER A 4 -9.731 13.917 10.540 1.00 0.00 H new ATOM 51 N LEU A 5 -6.676 18.065 12.787 1.00 0.00 N ATOM 52 CA LEU A 5 -6.658 19.448 13.231 1.00 0.00 C ATOM 53 C LEU A 5 -6.212 20.345 12.075 1.00 0.00 C ATOM 54 O LEU A 5 -7.002 21.129 11.552 1.00 0.00 O ATOM 55 CB LEU A 5 -5.801 19.595 14.489 1.00 0.00 C ATOM 56 CG LEU A 5 -6.229 18.755 15.695 1.00 0.00 C ATOM 57 CD1 LEU A 5 -5.446 17.440 15.752 1.00 0.00 C ATOM 58 CD2 LEU A 5 -6.103 19.553 16.993 1.00 0.00 C ATOM 0 H LEU A 5 -5.755 17.638 12.685 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.660 19.770 13.516 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.773 19.335 14.237 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.801 20.644 14.784 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.282 18.499 15.576 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.769 16.862 16.618 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.631 16.867 14.843 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.381 17.654 15.836 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.414 18.932 17.833 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.066 19.860 17.132 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.739 20.437 16.940 1.00 0.00 H new ATOM 69 N ASP A 6 -4.948 20.199 11.709 1.00 0.00 N ATOM 70 CA ASP A 6 -4.386 20.986 10.624 1.00 0.00 C ATOM 71 C ASP A 6 -3.810 20.047 9.563 1.00 0.00 C ATOM 72 O ASP A 6 -4.011 20.257 8.367 1.00 0.00 O ATOM 73 CB ASP A 6 -3.254 21.886 11.124 1.00 0.00 C ATOM 74 CG ASP A 6 -3.361 23.354 10.706 1.00 0.00 C ATOM 75 OD1 ASP A 6 -3.410 23.592 9.480 1.00 0.00 O ATOM 76 OD2 ASP A 6 -3.391 24.203 11.621 1.00 0.00 O ATOM 0 H ASP A 6 -4.296 19.547 12.145 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.182 21.605 10.210 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.224 21.835 12.212 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.307 21.489 10.760 1.00 0.00 H new ATOM 80 N LEU A 7 -3.106 19.030 10.037 1.00 0.00 N ATOM 81 CA LEU A 7 -2.500 18.057 9.145 1.00 0.00 C ATOM 82 C LEU A 7 -3.556 17.037 8.716 1.00 0.00 C ATOM 83 O LEU A 7 -3.362 15.833 8.876 1.00 0.00 O ATOM 84 CB LEU A 7 -1.265 17.430 9.794 1.00 0.00 C ATOM 85 CG LEU A 7 -0.047 18.343 9.942 1.00 0.00 C ATOM 86 CD1 LEU A 7 0.981 17.735 10.898 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.563 18.668 8.577 1.00 0.00 C ATOM 0 H LEU A 7 -2.942 18.859 11.029 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.141 18.544 8.238 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.544 17.067 10.783 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.972 16.560 9.206 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.377 19.285 10.380 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.837 18.404 10.985 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.528 17.596 11.879 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.312 16.771 10.511 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.427 19.319 8.710 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.876 17.745 8.089 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.179 19.173 7.958 1.00 0.00 H new ATOM 98 N THR A 8 -4.651 17.556 8.180 1.00 0.00 N ATOM 99 CA THR A 8 -5.738 16.704 7.728 1.00 0.00 C ATOM 100 C THR A 8 -5.602 16.415 6.231 1.00 0.00 C ATOM 101 O THR A 8 -5.925 15.319 5.775 1.00 0.00 O ATOM 102 CB THR A 8 -7.057 17.385 8.097 1.00 0.00 C ATOM 103 OG1 THR A 8 -7.299 16.969 9.438 1.00 0.00 O ATOM 104 CG2 THR A 8 -8.246 16.825 7.313 1.00 0.00 C ATOM 0 H THR A 8 -4.809 18.555 8.049 1.00 0.00 H new ATOM 0 HA THR A 8 -5.709 15.731 8.219 1.00 0.00 H new ATOM 0 HB THR A 8 -6.975 18.457 7.915 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.965 17.559 9.849 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.157 17.343 7.614 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.080 16.972 6.246 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.349 15.760 7.520 1.00 0.00 H new HETATM 112 N DPN A 9 -5.122 17.417 5.508 1.00 0.00 N HETATM 113 CA DPN A 9 -4.940 17.285 4.073 1.00 0.00 C HETATM 114 C DPN A 9 -3.875 16.233 3.751 1.00 0.00 C HETATM 115 O DPN A 9 -3.893 15.637 2.676 1.00 0.00 O HETATM 116 CB DPN A 9 -6.281 16.844 3.485 1.00 0.00 C HETATM 117 CG DPN A 9 -6.698 17.625 2.236 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.220 17.261 1.016 1.00 0.00 C HETATM 119 CD2 DPN A 9 -7.546 18.681 2.347 1.00 0.00 C HETATM 120 CE1 DPN A 9 -6.609 17.985 -0.144 1.00 0.00 C HETATM 121 CE2 DPN A 9 -7.935 19.406 1.188 1.00 0.00 C HETATM 122 CZ DPN A 9 -7.457 19.043 -0.032 1.00 0.00 C HETATM 0 HZ DPN A 9 -7.753 19.600 -0.921 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -8.616 20.252 1.277 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -6.228 17.693 -1.123 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -7.928 18.972 3.325 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -5.539 16.415 0.928 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -6.227 15.784 3.237 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -7.054 16.955 4.246 1.00 0.00 H new HETATM 0 HA DPN A 9 -4.611 18.235 3.651 1.00 0.00 H new ATOM 132 N HIS A 10 -2.974 16.039 4.703 1.00 0.00 N ATOM 133 CA HIS A 10 -1.904 15.071 4.535 1.00 0.00 C ATOM 134 C HIS A 10 -2.393 13.686 4.966 1.00 0.00 C ATOM 135 O HIS A 10 -1.777 12.674 4.632 1.00 0.00 O ATOM 136 CB HIS A 10 -0.646 15.515 5.283 1.00 0.00 C ATOM 137 CG HIS A 10 0.292 16.364 4.457 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.150 17.381 3.629 1.00 0.00 N ATOM 139 CD2 HIS A 10 1.650 16.337 4.342 1.00 0.00 C ATOM 140 CE1 HIS A 10 0.903 17.933 3.046 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.018 17.284 3.489 1.00 0.00 N ATOM 0 H HIS A 10 -2.963 16.536 5.594 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.627 15.009 3.483 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.942 16.076 6.170 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.110 14.631 5.629 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.314 15.659 4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.883 18.753 2.343 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.977 17.492 3.210 1.00 0.00 H new ATOM 149 N LEU A 11 -3.494 13.685 5.701 1.00 0.00 N ATOM 150 CA LEU A 11 -4.072 12.442 6.182 1.00 0.00 C ATOM 151 C LEU A 11 -4.825 11.758 5.038 1.00 0.00 C ATOM 152 O LEU A 11 -5.214 10.597 5.153 1.00 0.00 O ATOM 153 CB LEU A 11 -4.935 12.695 7.419 1.00 0.00 C ATOM 154 CG LEU A 11 -6.448 12.725 7.188 1.00 0.00 C ATOM 155 CD1 LEU A 11 -7.000 11.314 6.984 1.00 0.00 C ATOM 156 CD2 LEU A 11 -7.161 13.461 8.325 1.00 0.00 C ATOM 0 H LEU A 11 -4.002 14.526 5.976 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.287 11.757 6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.715 11.922 8.155 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.636 13.647 7.858 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.643 13.282 6.271 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.077 11.364 6.822 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.523 10.859 6.116 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.794 10.711 7.869 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.235 13.468 8.137 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.961 12.953 9.269 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.795 14.486 8.380 1.00 0.00 H new ATOM 167 N LEU A 12 -5.006 12.507 3.960 1.00 0.00 N ATOM 168 CA LEU A 12 -5.703 11.988 2.796 1.00 0.00 C ATOM 169 C LEU A 12 -4.684 11.630 1.713 1.00 0.00 C ATOM 170 O LEU A 12 -4.793 12.087 0.577 1.00 0.00 O ATOM 171 CB LEU A 12 -6.775 12.975 2.329 1.00 0.00 C ATOM 172 CG LEU A 12 -7.874 13.300 3.342 1.00 0.00 C ATOM 173 CD1 LEU A 12 -8.741 14.463 2.856 1.00 0.00 C ATOM 174 CD2 LEU A 12 -8.709 12.058 3.663 1.00 0.00 C ATOM 0 H LEU A 12 -4.682 13.470 3.869 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.235 11.071 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.284 13.906 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.244 12.574 1.431 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.399 13.618 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.514 14.674 3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.119 15.348 2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.208 14.197 1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.483 12.317 4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.174 11.686 2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.065 11.285 4.082 1.00 0.00 H new ATOM 185 N ARG A 13 -3.715 10.814 2.104 1.00 0.00 N ATOM 186 CA ARG A 13 -2.677 10.388 1.180 1.00 0.00 C ATOM 187 C ARG A 13 -1.588 9.615 1.926 1.00 0.00 C ATOM 188 O ARG A 13 -1.047 8.640 1.406 1.00 0.00 O ATOM 189 CB ARG A 13 -2.046 11.588 0.471 1.00 0.00 C ATOM 190 CG ARG A 13 -1.752 12.717 1.461 1.00 0.00 C ATOM 191 CD ARG A 13 -1.473 14.031 0.727 1.00 0.00 C ATOM 192 NE ARG A 13 -0.109 14.011 0.154 1.00 0.00 N ATOM 193 CZ ARG A 13 0.357 14.926 -0.707 1.00 0.00 C ATOM 194 NH1 ARG A 13 -0.428 15.938 -1.101 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.609 14.828 -1.177 1.00 0.00 N ATOM 0 H ARG A 13 -3.627 10.437 3.048 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.140 9.742 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.123 11.281 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.717 11.949 -0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.600 12.845 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.893 12.451 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.207 14.177 -0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.575 14.870 1.415 1.00 0.00 H new ATOM 0 HE ARG A 13 0.515 13.254 0.432 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.381 16.012 -0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.072 16.634 -1.756 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.207 14.057 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.964 15.524 -1.832 1.00 0.00 H new ATOM 206 N GLU A 14 -1.299 10.077 3.133 1.00 0.00 N ATOM 207 CA GLU A 14 -0.285 9.440 3.956 1.00 0.00 C ATOM 208 C GLU A 14 -0.746 8.046 4.383 1.00 0.00 C ATOM 209 O GLU A 14 -0.037 7.062 4.171 1.00 0.00 O ATOM 210 CB GLU A 14 0.054 10.303 5.174 1.00 0.00 C ATOM 211 CG GLU A 14 1.473 10.015 5.671 1.00 0.00 C ATOM 212 CD GLU A 14 1.475 9.689 7.165 1.00 0.00 C ATOM 213 OE1 GLU A 14 1.440 10.655 7.958 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.510 8.480 7.482 1.00 0.00 O ATOM 0 H GLU A 14 -1.750 10.886 3.561 1.00 0.00 H new ATOM 0 HA GLU A 14 0.623 9.334 3.362 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.037 11.358 4.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.662 10.109 5.973 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.895 9.180 5.112 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.110 10.879 5.483 1.00 0.00 H new ATOM 219 N VAL A 15 -1.930 8.004 4.975 1.00 0.00 N ATOM 220 CA VAL A 15 -2.495 6.745 5.433 1.00 0.00 C ATOM 221 C VAL A 15 -2.894 5.900 4.222 1.00 0.00 C ATOM 222 O VAL A 15 -2.419 4.777 4.062 1.00 0.00 O ATOM 223 CB VAL A 15 -3.660 7.011 6.387 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.423 5.722 6.694 1.00 0.00 C ATOM 225 CG2 VAL A 15 -3.174 7.680 7.675 1.00 0.00 C ATOM 0 H VAL A 15 -2.515 8.822 5.149 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.755 6.176 5.996 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.347 7.697 5.892 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.246 5.940 7.375 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.818 5.304 5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.749 5.002 7.158 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.023 7.858 8.335 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.456 7.030 8.174 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.697 8.630 7.434 1.00 0.00 H new ATOM 235 N LEU A 16 -3.762 6.473 3.401 1.00 0.00 N ATOM 236 CA LEU A 16 -4.231 5.785 2.210 1.00 0.00 C ATOM 237 C LEU A 16 -3.044 5.117 1.511 1.00 0.00 C ATOM 238 O LEU A 16 -3.203 4.089 0.856 1.00 0.00 O ATOM 239 CB LEU A 16 -5.014 6.744 1.311 1.00 0.00 C ATOM 240 CG LEU A 16 -6.274 7.359 1.924 1.00 0.00 C ATOM 241 CD1 LEU A 16 -6.020 8.800 2.368 1.00 0.00 C ATOM 242 CD2 LEU A 16 -7.458 7.256 0.960 1.00 0.00 C ATOM 0 H LEU A 16 -4.153 7.405 3.537 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.930 4.993 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.349 7.553 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.298 6.210 0.404 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.534 6.789 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.931 9.214 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.225 8.816 3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.722 9.399 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.341 7.700 1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.223 7.787 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.654 6.208 0.736 1.00 0.00 H new ATOM 253 N GLU A 17 -1.881 5.730 1.676 1.00 0.00 N ATOM 254 CA GLU A 17 -0.668 5.208 1.069 1.00 0.00 C ATOM 255 C GLU A 17 -0.512 3.721 1.390 1.00 0.00 C ATOM 256 O GLU A 17 -0.361 2.900 0.488 1.00 0.00 O ATOM 257 CB GLU A 17 0.559 6.000 1.527 1.00 0.00 C ATOM 258 CG GLU A 17 1.495 6.288 0.353 1.00 0.00 C ATOM 259 CD GLU A 17 2.774 5.455 0.453 1.00 0.00 C ATOM 260 OE1 GLU A 17 2.642 4.213 0.458 1.00 0.00 O ATOM 261 OE2 GLU A 17 3.854 6.080 0.521 1.00 0.00 O ATOM 0 H GLU A 17 -1.753 6.583 2.221 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.749 5.320 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.242 6.938 1.982 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.093 5.439 2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.986 6.067 -0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.748 7.348 0.337 1.00 0.00 H new HETATM 266 N NLE A 18 -0.553 3.419 2.680 1.00 0.00 N HETATM 267 CA NLE A 18 -0.418 2.044 3.131 1.00 0.00 C HETATM 268 C NLE A 18 -1.788 1.394 3.326 1.00 0.00 C HETATM 269 O NLE A 18 -2.029 0.740 4.340 1.00 0.00 O HETATM 270 CB NLE A 18 0.367 2.008 4.455 1.00 0.00 C HETATM 271 CG NLE A 18 -0.271 2.989 5.454 1.00 0.00 C HETATM 272 CD NLE A 18 0.583 4.267 5.530 1.00 0.00 C HETATM 273 CE NLE A 18 1.491 4.201 6.771 1.00 0.00 C HETATM 0 HG3 NLE A 18 -1.286 3.235 5.142 1.00 0.00 H new HETATM 0 HG2 NLE A 18 -0.343 2.527 6.439 1.00 0.00 H new HETATM 0 HE3 NLE A 18 0.876 4.120 7.668 1.00 0.00 H new HETATM 0 HE2 NLE A 18 2.144 3.331 6.699 1.00 0.00 H new HETATM 0 HE1 NLE A 18 2.097 5.105 6.827 1.00 0.00 H new HETATM 0 HD3 NLE A 18 1.187 4.368 4.628 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.060 5.145 5.583 1.00 0.00 H new HETATM 0 HB3 NLE A 18 0.362 0.999 4.866 1.00 0.00 H new HETATM 0 HB2 NLE A 18 1.409 2.276 4.280 1.00 0.00 H new HETATM 0 HA NLE A 18 0.122 1.483 2.368 1.00 0.00 H new ATOM 285 N ALA A 19 -2.650 1.596 2.341 1.00 0.00 N ATOM 286 CA ALA A 19 -3.990 1.038 2.392 1.00 0.00 C ATOM 287 C ALA A 19 -4.326 0.402 1.041 1.00 0.00 C ATOM 288 O ALA A 19 -5.471 0.025 0.796 1.00 0.00 O ATOM 289 CB ALA A 19 -4.985 2.132 2.785 1.00 0.00 C ATOM 0 H ALA A 19 -2.446 2.139 1.502 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.050 0.256 3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.990 1.713 2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.720 2.530 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.954 2.934 2.047 1.00 0.00 H new ATOM 295 N ARG A 20 -3.307 0.304 0.201 1.00 0.00 N ATOM 296 CA ARG A 20 -3.479 -0.280 -1.119 1.00 0.00 C ATOM 297 C ARG A 20 -2.597 -1.521 -1.269 1.00 0.00 C ATOM 298 O ARG A 20 -3.008 -2.509 -1.876 1.00 0.00 O ATOM 299 CB ARG A 20 -3.123 0.726 -2.216 1.00 0.00 C ATOM 300 CG ARG A 20 -4.234 1.764 -2.388 1.00 0.00 C ATOM 301 CD ARG A 20 -4.191 2.386 -3.785 1.00 0.00 C ATOM 302 NE ARG A 20 -5.482 2.168 -4.477 1.00 0.00 N ATOM 303 CZ ARG A 20 -5.749 2.594 -5.718 1.00 0.00 C ATOM 304 NH1 ARG A 20 -4.819 3.263 -6.412 1.00 0.00 N ATOM 305 NH2 ARG A 20 -6.948 2.351 -6.266 1.00 0.00 N ATOM 0 H ARG A 20 -2.359 0.619 0.408 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.527 -0.560 -1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.188 1.227 -1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.962 0.201 -3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.204 1.294 -2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.127 2.545 -1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.985 3.454 -3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.380 1.944 -4.364 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.213 1.662 -3.977 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.907 3.448 -5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.023 3.587 -7.357 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.656 1.842 -5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.152 2.675 -7.211 1.00 0.00 H new ATOM 316 N ALA A 21 -1.401 -1.430 -0.707 1.00 0.00 N ATOM 317 CA ALA A 21 -0.457 -2.534 -0.771 1.00 0.00 C ATOM 318 C ALA A 21 -0.875 -3.614 0.228 1.00 0.00 C ATOM 319 O ALA A 21 -0.630 -4.799 0.006 1.00 0.00 O ATOM 320 CB ALA A 21 0.957 -2.012 -0.510 1.00 0.00 C ATOM 0 H ALA A 21 -1.063 -0.609 -0.205 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.459 -2.985 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.665 -2.839 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.216 -1.269 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.999 -1.555 0.479 1.00 0.00 H new ATOM 326 N GLU A 22 -1.496 -3.167 1.309 1.00 0.00 N ATOM 327 CA GLU A 22 -1.950 -4.081 2.344 1.00 0.00 C ATOM 328 C GLU A 22 -3.157 -4.883 1.853 1.00 0.00 C ATOM 329 O GLU A 22 -3.338 -6.037 2.238 1.00 0.00 O ATOM 330 CB GLU A 22 -2.280 -3.328 3.635 1.00 0.00 C ATOM 331 CG GLU A 22 -2.581 -4.302 4.775 1.00 0.00 C ATOM 332 CD GLU A 22 -2.609 -3.576 6.122 1.00 0.00 C ATOM 333 OE1 GLU A 22 -3.573 -2.810 6.334 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.664 -3.804 6.909 1.00 0.00 O ATOM 0 H GLU A 22 -1.696 -2.183 1.491 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.142 -4.778 2.565 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.443 -2.687 3.911 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.139 -2.677 3.471 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.541 -4.788 4.599 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.825 -5.087 4.796 1.00 0.00 H new ATOM 339 N GLN A 23 -3.951 -4.238 1.010 1.00 0.00 N ATOM 340 CA GLN A 23 -5.136 -4.878 0.462 1.00 0.00 C ATOM 341 C GLN A 23 -4.827 -5.482 -0.908 1.00 0.00 C ATOM 342 O GLN A 23 -5.687 -5.507 -1.787 1.00 0.00 O ATOM 343 CB GLN A 23 -6.302 -3.890 0.377 1.00 0.00 C ATOM 344 CG GLN A 23 -6.052 -2.839 -0.707 1.00 0.00 C ATOM 345 CD GLN A 23 -7.281 -2.672 -1.601 1.00 0.00 C ATOM 346 OE1 GLN A 23 -7.967 -1.663 -1.574 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.521 -3.713 -2.394 1.00 0.00 N ATOM 0 H GLN A 23 -3.798 -3.281 0.693 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.434 -5.684 1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.225 -4.429 0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.438 -3.399 1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.803 -1.885 -0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.194 -3.132 -1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.907 -4.527 -2.367 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.319 -3.697 -3.029 1.00 0.00 H new ATOM 354 N LEU A 24 -3.597 -5.954 -1.048 1.00 0.00 N ATOM 355 CA LEU A 24 -3.164 -6.557 -2.297 1.00 0.00 C ATOM 356 C LEU A 24 -1.757 -7.131 -2.121 1.00 0.00 C ATOM 357 O LEU A 24 -0.928 -7.039 -3.025 1.00 0.00 O ATOM 358 CB LEU A 24 -3.280 -5.552 -3.445 1.00 0.00 C ATOM 359 CG LEU A 24 -3.046 -6.109 -4.851 1.00 0.00 C ATOM 360 CD1 LEU A 24 -4.178 -7.053 -5.262 1.00 0.00 C ATOM 361 CD2 LEU A 24 -2.846 -4.979 -5.862 1.00 0.00 C ATOM 0 H LEU A 24 -2.886 -5.931 -0.317 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.816 -7.389 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.275 -5.107 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.565 -4.748 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.127 -6.695 -4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.987 -7.435 -6.265 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.230 -7.886 -4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.124 -6.512 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.682 -5.402 -6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.733 -4.346 -5.880 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.980 -4.382 -5.574 1.00 0.00 H new ATOM 372 N ALA A 25 -1.531 -7.709 -0.951 1.00 0.00 N ATOM 373 CA ALA A 25 -0.238 -8.298 -0.644 1.00 0.00 C ATOM 374 C ALA A 25 -0.184 -8.656 0.841 1.00 0.00 C ATOM 375 O ALA A 25 0.695 -8.190 1.566 1.00 0.00 O ATOM 376 CB ALA A 25 0.874 -7.328 -1.050 1.00 0.00 C ATOM 0 H ALA A 25 -2.221 -7.782 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.092 -9.218 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.844 -7.769 -0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.811 -7.129 -2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.761 -6.394 -0.500 1.00 0.00 H new ATOM 382 N GLN A 26 -1.137 -9.480 1.253 1.00 0.00 N ATOM 383 CA GLN A 26 -1.210 -9.906 2.640 1.00 0.00 C ATOM 384 C GLN A 26 -2.266 -11.001 2.805 1.00 0.00 C ATOM 385 O GLN A 26 -2.046 -11.977 3.519 1.00 0.00 O ATOM 386 CB GLN A 26 -1.501 -8.721 3.564 1.00 0.00 C ATOM 387 CG GLN A 26 -1.109 -9.042 5.007 1.00 0.00 C ATOM 388 CD GLN A 26 0.403 -9.242 5.134 1.00 0.00 C ATOM 389 OE1 GLN A 26 0.891 -10.328 5.401 1.00 0.00 O ATOM 390 NE2 GLN A 26 1.113 -8.136 4.929 1.00 0.00 N ATOM 0 H GLN A 26 -1.865 -9.864 0.650 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.241 -10.317 2.924 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.952 -7.844 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.561 -8.471 3.518 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.428 -8.232 5.663 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.627 -9.942 5.337 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.640 -7.260 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.131 -8.164 4.992 1.00 0.00 H new ATOM 397 N GLN A 27 -3.390 -10.800 2.132 1.00 0.00 N ATOM 398 CA GLN A 27 -4.480 -11.758 2.194 1.00 0.00 C ATOM 399 C GLN A 27 -4.660 -12.447 0.840 1.00 0.00 C ATOM 400 O GLN A 27 -5.153 -13.573 0.771 1.00 0.00 O ATOM 401 CB GLN A 27 -5.778 -11.084 2.641 1.00 0.00 C ATOM 402 CG GLN A 27 -6.537 -11.962 3.639 1.00 0.00 C ATOM 403 CD GLN A 27 -6.138 -11.631 5.078 1.00 0.00 C ATOM 404 OE1 GLN A 27 -5.066 -11.976 5.547 1.00 0.00 O ATOM 405 NE2 GLN A 27 -7.057 -10.943 5.750 1.00 0.00 N ATOM 0 H GLN A 27 -3.569 -9.988 1.541 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.228 -12.516 2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.553 -10.120 3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.407 -10.887 1.773 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.610 -11.817 3.513 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.331 -13.013 3.434 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.934 -10.686 5.297 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.885 -10.672 6.718 1.00 0.00 H new ATOM 412 N GLU A 28 -4.250 -11.743 -0.206 1.00 0.00 N ATOM 413 CA GLU A 28 -4.360 -12.273 -1.555 1.00 0.00 C ATOM 414 C GLU A 28 -3.460 -13.499 -1.717 1.00 0.00 C ATOM 415 O GLU A 28 -3.743 -14.377 -2.532 1.00 0.00 O ATOM 416 CB GLU A 28 -4.020 -11.202 -2.593 1.00 0.00 C ATOM 417 CG GLU A 28 -4.916 -11.330 -3.826 1.00 0.00 C ATOM 418 CD GLU A 28 -6.345 -11.706 -3.428 1.00 0.00 C ATOM 419 OE1 GLU A 28 -7.151 -10.822 -3.102 1.00 0.00 O ATOM 0 H GLU A 28 -3.841 -10.810 -0.146 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.393 -12.580 -1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.141 -10.212 -2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.975 -11.295 -2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.923 -10.388 -4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.511 -12.087 -4.498 1.00 0.00 H new ATOM 426 N HIS A 29 -2.394 -13.521 -0.930 1.00 0.00 N ATOM 427 CA HIS A 29 -1.452 -14.627 -0.977 1.00 0.00 C ATOM 428 C HIS A 29 -2.092 -15.873 -0.363 1.00 0.00 C ATOM 429 O HIS A 29 -1.928 -16.977 -0.879 1.00 0.00 O ATOM 430 CB HIS A 29 -0.134 -14.244 -0.303 1.00 0.00 C ATOM 431 CG HIS A 29 -0.123 -14.459 1.193 1.00 0.00 C ATOM 432 ND1 HIS A 29 -1.053 -13.882 2.038 1.00 0.00 N ATOM 433 CD2 HIS A 29 0.713 -15.193 1.981 1.00 0.00 C ATOM 434 CE1 HIS A 29 -0.779 -14.258 3.280 1.00 0.00 C ATOM 435 NE2 HIS A 29 0.316 -15.070 3.241 1.00 0.00 N ATOM 0 H HIS A 29 -2.162 -12.791 -0.256 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.209 -14.860 -2.014 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.673 -14.826 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.077 -13.195 -0.510 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.555 -15.776 1.638 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.326 -13.972 4.166 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.757 -15.511 4.048 1.00 0.00 H new ATOM 443 N SER A 30 -2.809 -15.655 0.729 1.00 0.00 N ATOM 444 CA SER A 30 -3.474 -16.747 1.418 1.00 0.00 C ATOM 445 C SER A 30 -4.718 -17.178 0.639 1.00 0.00 C ATOM 446 O SER A 30 -5.414 -18.109 1.040 1.00 0.00 O ATOM 447 CB SER A 30 -3.855 -16.347 2.846 1.00 0.00 C ATOM 448 OG SER A 30 -3.872 -17.467 3.727 1.00 0.00 O ATOM 0 H SER A 30 -2.944 -14.738 1.154 1.00 0.00 H new ATOM 0 HA SER A 30 -2.781 -17.586 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.147 -15.605 3.216 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.837 -15.875 2.840 1.00 0.00 H new ATOM 0 HG SER A 30 -4.118 -17.171 4.628 1.00 0.00 H new ATOM 453 N LYS A 31 -4.958 -16.481 -0.462 1.00 0.00 N ATOM 454 CA LYS A 31 -6.105 -16.779 -1.302 1.00 0.00 C ATOM 455 C LYS A 31 -5.706 -17.819 -2.352 1.00 0.00 C ATOM 456 O LYS A 31 -6.485 -18.715 -2.670 1.00 0.00 O ATOM 457 CB LYS A 31 -6.682 -15.494 -1.897 1.00 0.00 C ATOM 458 CG LYS A 31 -7.550 -15.798 -3.121 1.00 0.00 C ATOM 459 CD LYS A 31 -6.860 -15.343 -4.409 1.00 0.00 C ATOM 460 CE LYS A 31 -6.434 -13.876 -4.315 1.00 0.00 C ATOM 461 NZ LYS A 31 -7.320 -13.139 -3.387 1.00 0.00 N ATOM 0 H LYS A 31 -4.377 -15.710 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.908 -17.216 -0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.277 -14.976 -1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.870 -14.823 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.752 -16.868 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.512 -15.296 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.987 -15.967 -4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.536 -15.476 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.402 -13.812 -3.970 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.469 -13.417 -5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.412 -12.153 -3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.258 -13.587 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.913 -13.158 -2.430 1.00 0.00 H new ATOM 473 N ARG A 32 -4.493 -17.662 -2.861 1.00 0.00 N ATOM 474 CA ARG A 32 -3.981 -18.575 -3.869 1.00 0.00 C ATOM 475 C ARG A 32 -3.665 -19.935 -3.242 1.00 0.00 C ATOM 476 O ARG A 32 -3.674 -20.956 -3.928 1.00 0.00 O ATOM 477 CB ARG A 32 -2.716 -18.019 -4.526 1.00 0.00 C ATOM 478 CG ARG A 32 -1.632 -17.743 -3.483 1.00 0.00 C ATOM 479 CD ARG A 32 -0.236 -17.859 -4.098 1.00 0.00 C ATOM 480 NE ARG A 32 0.370 -19.161 -3.738 1.00 0.00 N ATOM 481 CZ ARG A 32 1.678 -19.432 -3.836 1.00 0.00 C ATOM 482 NH1 ARG A 32 2.526 -18.496 -4.284 1.00 0.00 N ATOM 483 NH2 ARG A 32 2.139 -20.640 -3.485 1.00 0.00 N ATOM 0 H ARG A 32 -3.850 -16.916 -2.594 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.751 -18.692 -4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.343 -18.729 -5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.954 -17.099 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.768 -16.745 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.729 -18.448 -2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.298 -17.765 -5.182 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.395 -17.044 -3.743 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.247 -19.897 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.176 -17.576 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.522 -18.704 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.494 -21.353 -3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.135 -20.847 -3.559 1.00 0.00 H new ATOM 494 N LYS A 33 -3.393 -19.904 -1.946 1.00 0.00 N ATOM 495 CA LYS A 33 -3.075 -21.121 -1.219 1.00 0.00 C ATOM 496 C LYS A 33 -4.251 -22.095 -1.324 1.00 0.00 C ATOM 497 O LYS A 33 -4.054 -23.291 -1.529 1.00 0.00 O ATOM 498 CB LYS A 33 -2.674 -20.795 0.221 1.00 0.00 C ATOM 499 CG LYS A 33 -2.121 -22.034 0.929 1.00 0.00 C ATOM 500 CD LYS A 33 -1.372 -21.647 2.206 1.00 0.00 C ATOM 501 CE LYS A 33 -2.323 -21.587 3.403 1.00 0.00 C ATOM 502 NZ LYS A 33 -2.319 -22.875 4.133 1.00 0.00 N ATOM 0 H LYS A 33 -3.386 -19.055 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.211 -21.615 -1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.923 -20.005 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.538 -20.415 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.938 -22.712 1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.450 -22.572 0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.581 -22.371 2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.891 -20.678 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.023 -20.781 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.333 -21.359 3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.970 -22.817 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.627 -23.637 3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.358 -23.077 4.475 1.00 0.00 H new ATOM 512 N LEU A 34 -5.448 -21.545 -1.178 1.00 0.00 N ATOM 513 CA LEU A 34 -6.655 -22.350 -1.254 1.00 0.00 C ATOM 514 C LEU A 34 -6.613 -23.207 -2.521 1.00 0.00 C ATOM 515 O LEU A 34 -6.615 -24.434 -2.443 1.00 0.00 O ATOM 516 CB LEU A 34 -7.898 -21.463 -1.154 1.00 0.00 C ATOM 517 CG LEU A 34 -9.204 -22.176 -0.798 1.00 0.00 C ATOM 518 CD1 LEU A 34 -9.554 -21.974 0.677 1.00 0.00 C ATOM 519 CD2 LEU A 34 -10.339 -21.734 -1.723 1.00 0.00 C ATOM 0 H LEU A 34 -5.607 -20.552 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.710 -23.034 -0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.712 -20.693 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.034 -20.953 -2.108 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.062 -23.246 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.486 -22.491 0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.755 -22.377 1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.670 -20.910 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.256 -22.256 -1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.490 -20.659 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.081 -21.972 -2.755 1.00 0.00 H new HETATM 530 N NLE A 35 -6.574 -22.527 -3.657 1.00 0.00 N HETATM 531 CA NLE A 35 -6.532 -23.211 -4.937 1.00 0.00 C HETATM 532 C NLE A 35 -5.101 -23.281 -5.473 1.00 0.00 C HETATM 533 O NLE A 35 -4.813 -22.772 -6.555 1.00 0.00 O HETATM 534 CB NLE A 35 -7.428 -22.475 -5.949 1.00 0.00 C HETATM 535 CG NLE A 35 -7.996 -23.488 -6.959 1.00 0.00 C HETATM 536 CD NLE A 35 -7.176 -23.429 -8.259 1.00 0.00 C HETATM 537 CE NLE A 35 -7.997 -24.041 -9.409 1.00 0.00 C HETATM 0 HG3 NLE A 35 -7.962 -24.494 -6.540 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -9.043 -23.264 -7.166 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -8.234 -25.079 -9.175 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -8.921 -23.478 -9.536 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -7.418 -24.000 -10.331 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -6.917 -22.396 -8.492 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -6.239 -23.973 -8.136 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -8.241 -21.967 -5.430 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -6.854 -21.708 -6.470 1.00 0.00 H new HETATM 0 HA NLE A 35 -6.897 -24.228 -4.795 1.00 0.00 H new ATOM 549 N GLU A 36 -4.240 -23.918 -4.692 1.00 0.00 N ATOM 550 CA GLU A 36 -2.846 -24.061 -5.075 1.00 0.00 C ATOM 551 C GLU A 36 -2.540 -25.518 -5.429 1.00 0.00 C ATOM 552 O GLU A 36 -2.120 -25.814 -6.547 1.00 0.00 O ATOM 553 CB GLU A 36 -1.919 -23.560 -3.966 1.00 0.00 C ATOM 554 CG GLU A 36 -0.872 -22.593 -4.523 1.00 0.00 C ATOM 555 CD GLU A 36 0.467 -23.299 -4.740 1.00 0.00 C ATOM 556 OE1 GLU A 36 0.625 -23.893 -5.830 1.00 0.00 O ATOM 557 OE2 GLU A 36 1.303 -23.231 -3.813 1.00 0.00 O ATOM 0 H GLU A 36 -4.481 -24.341 -3.796 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.667 -23.447 -5.958 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.505 -23.062 -3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.422 -24.407 -3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.224 -22.175 -5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.740 -21.759 -3.834 1.00 0.00 H new ATOM 562 N ILE A 37 -2.764 -26.390 -4.456 1.00 0.00 N ATOM 563 CA ILE A 37 -2.517 -27.809 -4.652 1.00 0.00 C ATOM 564 C ILE A 37 -1.014 -28.042 -4.814 1.00 0.00 C ATOM 565 O ILE A 37 -0.256 -27.101 -5.040 1.00 0.00 O ATOM 566 CB ILE A 37 -3.352 -28.341 -5.818 1.00 0.00 C ATOM 567 CG1 ILE A 37 -4.297 -29.452 -5.353 1.00 0.00 C ATOM 568 CG2 ILE A 37 -2.455 -28.798 -6.971 1.00 0.00 C ATOM 569 CD1 ILE A 37 -3.515 -30.623 -4.755 1.00 0.00 C ATOM 0 H ILE A 37 -3.114 -26.141 -3.531 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.835 -28.377 -3.778 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.971 -27.527 -6.194 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.991 -29.057 -4.611 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -4.895 -29.802 -6.195 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.073 -29.172 -7.787 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.859 -27.956 -7.324 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.793 -29.592 -6.625 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.210 -31.398 -4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.840 -31.031 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.937 -30.275 -3.899 1.00 0.00 H new ATOM 580 N ILE A 38 -0.628 -29.304 -4.692 1.00 0.00 N ATOM 581 CA ILE A 38 0.771 -29.675 -4.823 1.00 0.00 C ATOM 582 C ILE A 38 1.313 -29.144 -6.152 1.00 0.00 C ATOM 583 O ILE A 38 2.507 -29.252 -6.428 1.00 0.00 O ATOM 584 CB ILE A 38 0.944 -31.184 -4.646 1.00 0.00 C ATOM 585 CG1 ILE A 38 0.009 -31.956 -5.579 1.00 0.00 C ATOM 586 CG2 ILE A 38 0.759 -31.590 -3.183 1.00 0.00 C ATOM 587 CD1 ILE A 38 0.778 -32.548 -6.761 1.00 0.00 C ATOM 0 H ILE A 38 -1.260 -30.082 -4.504 1.00 0.00 H new ATOM 0 HA ILE A 38 1.363 -29.216 -4.031 1.00 0.00 H new ATOM 0 HB ILE A 38 1.965 -31.446 -4.925 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.484 -32.755 -5.025 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.774 -31.292 -5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.887 -32.668 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.499 -31.079 -2.567 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.242 -31.312 -2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.089 -33.091 -7.408 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.250 -31.745 -7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.544 -33.230 -6.392 1.00 0.00 H new TER 598 ILE A 38