USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -1.53 K(o=-1.4,f=-4.3!) USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 1 ASN : amide:sc= -0.0559 X(o=-0.056,f=-0.056) USER MOD Single : A 1 ASN N :NH3+ -130:sc= 0.00136 (180deg=-0.0474) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= 1.28 (180deg=1.17) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.0149 X(o=-0.015,f=-0.071) USER MOD Single : A 40 CYS SG : rot 38:sc= -0.232 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 33.876 -33.869 -15.019 1.00 0.00 N ATOM 2 CA ASN A 1 33.428 -32.705 -14.249 1.00 0.00 C ATOM 3 C ASN A 1 34.009 -32.794 -12.858 1.00 0.00 C ATOM 4 O ASN A 1 34.036 -33.872 -12.283 1.00 0.00 O ATOM 5 CB ASN A 1 31.893 -32.670 -14.163 1.00 0.00 C ATOM 6 CG ASN A 1 31.219 -32.647 -15.521 1.00 0.00 C ATOM 7 OD1 ASN A 1 30.936 -33.695 -16.096 1.00 0.00 O ATOM 8 ND2 ASN A 1 30.951 -31.484 -16.042 1.00 0.00 N ATOM 0 H1 ASN A 1 34.266 -33.553 -15.930 1.00 0.00 H new ATOM 0 H2 ASN A 1 34.610 -34.376 -14.485 1.00 0.00 H new ATOM 0 H3 ASN A 1 33.070 -34.504 -15.189 1.00 0.00 H new ATOM 0 HA ASN A 1 33.765 -31.795 -14.744 1.00 0.00 H new ATOM 0 HB2 ASN A 1 31.547 -33.542 -13.607 1.00 0.00 H new ATOM 0 HB3 ASN A 1 31.587 -31.790 -13.598 1.00 0.00 H new ATOM 0 HD21 ASN A 1 30.494 -31.426 -16.952 1.00 0.00 H new ATOM 0 HD22 ASN A 1 31.198 -30.631 -15.540 1.00 0.00 H new ATOM 17 N PRO A 2 34.511 -31.675 -12.298 1.00 0.00 N ATOM 18 CA PRO A 2 35.091 -31.664 -10.945 1.00 0.00 C ATOM 19 C PRO A 2 34.065 -32.029 -9.861 1.00 0.00 C ATOM 20 O PRO A 2 34.347 -32.829 -8.961 1.00 0.00 O ATOM 21 CB PRO A 2 35.582 -30.220 -10.759 1.00 0.00 C ATOM 22 CG PRO A 2 34.886 -29.417 -11.814 1.00 0.00 C ATOM 23 CD PRO A 2 34.599 -30.352 -12.948 1.00 0.00 C ATOM 0 HA PRO A 2 35.883 -32.406 -10.846 1.00 0.00 H new ATOM 0 HB2 PRO A 2 35.341 -29.850 -9.762 1.00 0.00 H new ATOM 0 HB3 PRO A 2 36.665 -30.157 -10.869 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.964 -28.985 -11.426 1.00 0.00 H new ATOM 0 HG3 PRO A 2 35.512 -28.588 -12.145 1.00 0.00 H new ATOM 0 HD2 PRO A 2 33.670 -30.093 -13.455 1.00 0.00 H new ATOM 0 HD3 PRO A 2 35.390 -30.326 -13.698 1.00 0.00 H new ATOM 31 N ASN A 3 32.883 -31.466 -9.968 1.00 0.00 N ATOM 32 CA ASN A 3 31.832 -31.694 -8.996 1.00 0.00 C ATOM 33 C ASN A 3 30.895 -32.768 -9.512 1.00 0.00 C ATOM 34 O ASN A 3 30.945 -33.133 -10.698 1.00 0.00 O ATOM 35 CB ASN A 3 31.023 -30.396 -8.727 1.00 0.00 C ATOM 36 CG ASN A 3 30.211 -29.918 -9.936 1.00 0.00 C ATOM 37 OD1 ASN A 3 29.071 -30.324 -10.126 1.00 0.00 O ATOM 38 ND2 ASN A 3 30.768 -29.032 -10.723 1.00 0.00 N ATOM 0 H ASN A 3 32.621 -30.838 -10.728 1.00 0.00 H new ATOM 0 HA ASN A 3 32.294 -32.012 -8.061 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.346 -30.566 -7.890 1.00 0.00 H new ATOM 0 HB3 ASN A 3 31.710 -29.605 -8.426 1.00 0.00 H new ATOM 0 HD21 ASN A 3 30.251 -28.661 -11.520 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.719 -28.713 -10.539 1.00 0.00 H new ATOM 45 N ALA A 4 30.085 -33.297 -8.638 1.00 0.00 N ATOM 46 CA ALA A 4 29.071 -34.253 -9.022 1.00 0.00 C ATOM 47 C ALA A 4 27.715 -33.798 -8.491 1.00 0.00 C ATOM 48 O ALA A 4 26.699 -34.497 -8.618 1.00 0.00 O ATOM 49 CB ALA A 4 29.424 -35.642 -8.517 1.00 0.00 C ATOM 0 H ALA A 4 30.105 -33.082 -7.641 1.00 0.00 H new ATOM 0 HA ALA A 4 29.019 -34.305 -10.110 1.00 0.00 H new ATOM 0 HB1 ALA A 4 28.648 -36.346 -8.817 1.00 0.00 H new ATOM 0 HB2 ALA A 4 30.379 -35.952 -8.942 1.00 0.00 H new ATOM 0 HB3 ALA A 4 29.499 -35.626 -7.430 1.00 0.00 H new ATOM 55 N GLN A 5 27.711 -32.613 -7.914 1.00 0.00 N ATOM 56 CA GLN A 5 26.520 -31.996 -7.371 1.00 0.00 C ATOM 57 C GLN A 5 25.686 -31.455 -8.518 1.00 0.00 C ATOM 58 O GLN A 5 26.232 -30.966 -9.503 1.00 0.00 O ATOM 59 CB GLN A 5 26.928 -30.862 -6.416 1.00 0.00 C ATOM 60 CG GLN A 5 25.778 -30.111 -5.768 1.00 0.00 C ATOM 61 CD GLN A 5 26.257 -29.066 -4.782 1.00 0.00 C ATOM 62 OE1 GLN A 5 26.416 -29.336 -3.596 1.00 0.00 O ATOM 63 NE2 GLN A 5 26.499 -27.878 -5.252 1.00 0.00 N ATOM 0 H GLN A 5 28.550 -32.043 -7.808 1.00 0.00 H new ATOM 0 HA GLN A 5 25.931 -32.725 -6.814 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.556 -31.281 -5.629 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.541 -30.149 -6.967 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.179 -29.630 -6.542 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.127 -30.819 -5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.357 -27.683 -6.243 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.830 -27.141 -4.630 1.00 0.00 H new ATOM 72 N LEU A 6 24.389 -31.584 -8.427 1.00 0.00 N ATOM 73 CA LEU A 6 23.520 -31.069 -9.463 1.00 0.00 C ATOM 74 C LEU A 6 23.413 -29.571 -9.307 1.00 0.00 C ATOM 75 O LEU A 6 23.121 -29.076 -8.199 1.00 0.00 O ATOM 76 CB LEU A 6 22.110 -31.708 -9.435 1.00 0.00 C ATOM 77 CG LEU A 6 21.974 -33.206 -9.800 1.00 0.00 C ATOM 78 CD1 LEU A 6 22.618 -34.116 -8.763 1.00 0.00 C ATOM 79 CD2 LEU A 6 20.509 -33.571 -9.989 1.00 0.00 C ATOM 0 H LEU A 6 23.908 -32.039 -7.651 1.00 0.00 H new ATOM 0 HA LEU A 6 23.959 -31.326 -10.427 1.00 0.00 H new ATOM 0 HB2 LEU A 6 21.704 -31.572 -8.433 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.475 -31.141 -10.116 1.00 0.00 H new ATOM 0 HG LEU A 6 22.508 -33.360 -10.737 1.00 0.00 H new ATOM 0 HD11 LEU A 6 22.495 -35.156 -9.065 1.00 0.00 H new ATOM 0 HD12 LEU A 6 23.680 -33.884 -8.685 1.00 0.00 H new ATOM 0 HD13 LEU A 6 22.140 -33.961 -7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.427 -34.627 -10.245 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.964 -33.379 -9.065 1.00 0.00 H new ATOM 0 HD23 LEU A 6 20.085 -32.969 -10.792 1.00 0.00 H new ATOM 91 N ILE A 7 23.692 -28.847 -10.372 1.00 0.00 N ATOM 92 CA ILE A 7 23.631 -27.402 -10.340 1.00 0.00 C ATOM 93 C ILE A 7 22.182 -26.942 -10.145 1.00 0.00 C ATOM 94 O ILE A 7 21.257 -27.457 -10.789 1.00 0.00 O ATOM 95 CB ILE A 7 24.288 -26.736 -11.603 1.00 0.00 C ATOM 96 CG1 ILE A 7 24.302 -25.203 -11.461 1.00 0.00 C ATOM 97 CG2 ILE A 7 23.583 -27.153 -12.895 1.00 0.00 C ATOM 98 CD1 ILE A 7 24.983 -24.479 -12.603 1.00 0.00 C ATOM 0 H ILE A 7 23.964 -29.239 -11.274 1.00 0.00 H new ATOM 0 HA ILE A 7 24.223 -27.067 -9.488 1.00 0.00 H new ATOM 0 HB ILE A 7 25.317 -27.090 -11.664 1.00 0.00 H new ATOM 0 HG12 ILE A 7 23.275 -24.848 -11.382 1.00 0.00 H new ATOM 0 HG13 ILE A 7 24.803 -24.940 -10.529 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.067 -26.672 -13.745 1.00 0.00 H new ATOM 0 HG22 ILE A 7 23.642 -28.235 -13.009 1.00 0.00 H new ATOM 0 HG23 ILE A 7 22.537 -26.849 -12.853 1.00 0.00 H new ATOM 0 HD11 ILE A 7 24.949 -23.404 -12.424 1.00 0.00 H new ATOM 0 HD12 ILE A 7 26.022 -24.803 -12.671 1.00 0.00 H new ATOM 0 HD13 ILE A 7 24.470 -24.708 -13.537 1.00 0.00 H new ATOM 110 N GLU A 8 21.999 -26.040 -9.217 1.00 0.00 N ATOM 111 CA GLU A 8 20.691 -25.530 -8.865 1.00 0.00 C ATOM 112 C GLU A 8 20.289 -24.385 -9.790 1.00 0.00 C ATOM 113 O GLU A 8 21.124 -23.848 -10.532 1.00 0.00 O ATOM 114 CB GLU A 8 20.702 -25.064 -7.403 1.00 0.00 C ATOM 115 CG GLU A 8 21.688 -23.933 -7.122 1.00 0.00 C ATOM 116 CD GLU A 8 21.788 -23.592 -5.661 1.00 0.00 C ATOM 117 OE1 GLU A 8 20.919 -22.873 -5.133 1.00 0.00 O ATOM 118 OE2 GLU A 8 22.746 -24.044 -5.004 1.00 0.00 O ATOM 0 H GLU A 8 22.760 -25.631 -8.675 1.00 0.00 H new ATOM 0 HA GLU A 8 19.956 -26.326 -8.982 1.00 0.00 H new ATOM 0 HB2 GLU A 8 19.699 -24.735 -7.129 1.00 0.00 H new ATOM 0 HB3 GLU A 8 20.945 -25.912 -6.763 1.00 0.00 H new ATOM 0 HG2 GLU A 8 22.673 -24.217 -7.492 1.00 0.00 H new ATOM 0 HG3 GLU A 8 21.383 -23.046 -7.677 1.00 0.00 H new ATOM 125 N ASP A 9 19.027 -24.025 -9.755 1.00 0.00 N ATOM 126 CA ASP A 9 18.524 -22.907 -10.548 1.00 0.00 C ATOM 127 C ASP A 9 18.775 -21.629 -9.794 1.00 0.00 C ATOM 128 O ASP A 9 18.723 -21.639 -8.562 1.00 0.00 O ATOM 129 CB ASP A 9 17.014 -23.025 -10.813 1.00 0.00 C ATOM 130 CG ASP A 9 16.639 -24.190 -11.676 1.00 0.00 C ATOM 131 OD1 ASP A 9 16.595 -24.033 -12.914 1.00 0.00 O ATOM 132 OD2 ASP A 9 16.360 -25.283 -11.134 1.00 0.00 O ATOM 0 H ASP A 9 18.319 -24.488 -9.185 1.00 0.00 H new ATOM 0 HA ASP A 9 19.042 -22.914 -11.507 1.00 0.00 H new ATOM 0 HB2 ASP A 9 16.493 -23.109 -9.859 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.665 -22.107 -11.287 1.00 0.00 H new ATOM 137 N PRO A 10 19.037 -20.511 -10.485 1.00 0.00 N ATOM 138 CA PRO A 10 19.280 -19.231 -9.830 1.00 0.00 C ATOM 139 C PRO A 10 18.066 -18.791 -9.022 1.00 0.00 C ATOM 140 O PRO A 10 16.943 -18.742 -9.539 1.00 0.00 O ATOM 141 CB PRO A 10 19.526 -18.256 -10.992 1.00 0.00 C ATOM 142 CG PRO A 10 19.869 -19.119 -12.150 1.00 0.00 C ATOM 143 CD PRO A 10 19.105 -20.389 -11.953 1.00 0.00 C ATOM 0 HA PRO A 10 20.114 -19.278 -9.130 1.00 0.00 H new ATOM 0 HB2 PRO A 10 18.641 -17.654 -11.197 1.00 0.00 H new ATOM 0 HB3 PRO A 10 20.336 -17.564 -10.762 1.00 0.00 H new ATOM 0 HG2 PRO A 10 19.595 -18.640 -13.090 1.00 0.00 H new ATOM 0 HG3 PRO A 10 20.941 -19.310 -12.191 1.00 0.00 H new ATOM 0 HD2 PRO A 10 18.112 -20.336 -12.400 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.614 -21.240 -12.406 1.00 0.00 H new ATOM 151 N LEU A 11 18.278 -18.536 -7.756 1.00 0.00 N ATOM 152 CA LEU A 11 17.223 -18.085 -6.896 1.00 0.00 C ATOM 153 C LEU A 11 17.025 -16.617 -7.141 1.00 0.00 C ATOM 154 O LEU A 11 17.938 -15.815 -6.926 1.00 0.00 O ATOM 155 CB LEU A 11 17.560 -18.354 -5.429 1.00 0.00 C ATOM 156 CG LEU A 11 16.492 -17.947 -4.410 1.00 0.00 C ATOM 157 CD1 LEU A 11 15.192 -18.707 -4.648 1.00 0.00 C ATOM 158 CD2 LEU A 11 16.995 -18.179 -3.004 1.00 0.00 C ATOM 0 H LEU A 11 19.184 -18.636 -7.298 1.00 0.00 H new ATOM 0 HA LEU A 11 16.304 -18.628 -7.115 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.759 -19.419 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.484 -17.829 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 11 16.286 -16.884 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.450 -18.399 -3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.821 -18.488 -5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.374 -19.778 -4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.226 -17.886 -2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.230 -19.235 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.893 -17.584 -2.836 1.00 0.00 H new ATOM 170 N ASP A 12 15.868 -16.260 -7.625 1.00 0.00 N ATOM 171 CA ASP A 12 15.636 -14.895 -7.989 1.00 0.00 C ATOM 172 C ASP A 12 14.904 -14.153 -6.863 1.00 0.00 C ATOM 173 O ASP A 12 14.853 -14.626 -5.712 1.00 0.00 O ATOM 174 CB ASP A 12 14.882 -14.805 -9.328 1.00 0.00 C ATOM 175 CG ASP A 12 15.222 -13.531 -10.086 1.00 0.00 C ATOM 176 OD1 ASP A 12 14.657 -12.452 -9.780 1.00 0.00 O ATOM 177 OD2 ASP A 12 16.098 -13.574 -10.968 1.00 0.00 O ATOM 0 H ASP A 12 15.080 -16.890 -7.775 1.00 0.00 H new ATOM 0 HA ASP A 12 16.598 -14.403 -8.130 1.00 0.00 H new ATOM 0 HB2 ASP A 12 15.130 -15.670 -9.943 1.00 0.00 H new ATOM 0 HB3 ASP A 12 13.808 -14.842 -9.143 1.00 0.00 H new ATOM 182 N LYS A 13 14.358 -13.021 -7.191 1.00 0.00 N ATOM 183 CA LYS A 13 13.749 -12.113 -6.250 1.00 0.00 C ATOM 184 C LYS A 13 12.284 -12.281 -6.203 1.00 0.00 C ATOM 185 O LYS A 13 11.620 -12.353 -7.238 1.00 0.00 O ATOM 186 CB LYS A 13 14.018 -10.692 -6.687 1.00 0.00 C ATOM 187 CG LYS A 13 15.479 -10.332 -6.843 1.00 0.00 C ATOM 188 CD LYS A 13 15.653 -8.960 -7.487 1.00 0.00 C ATOM 189 CE LYS A 13 15.032 -8.885 -8.891 1.00 0.00 C ATOM 190 NZ LYS A 13 15.576 -9.911 -9.826 1.00 0.00 N ATOM 0 H LYS A 13 14.320 -12.687 -8.154 1.00 0.00 H new ATOM 0 HA LYS A 13 14.173 -12.326 -5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.514 -10.520 -7.638 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.569 -10.014 -5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.963 -10.340 -5.866 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.977 -11.086 -7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.196 -8.203 -6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.715 -8.724 -7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.952 -9.011 -8.811 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.208 -7.893 -9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.380 -9.625 -10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.603 -9.996 -9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.124 -10.828 -9.636 1.00 0.00 H new ATOM 204 N PRO A 14 11.753 -12.359 -5.019 1.00 0.00 N ATOM 205 CA PRO A 14 10.356 -12.307 -4.833 1.00 0.00 C ATOM 206 C PRO A 14 9.937 -10.829 -4.662 1.00 0.00 C ATOM 207 O PRO A 14 10.524 -10.074 -3.861 1.00 0.00 O ATOM 208 CB PRO A 14 10.207 -13.128 -3.562 1.00 0.00 C ATOM 209 CG PRO A 14 11.388 -12.772 -2.742 1.00 0.00 C ATOM 210 CD PRO A 14 12.486 -12.542 -3.733 1.00 0.00 C ATOM 0 HA PRO A 14 9.736 -12.685 -5.646 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.279 -12.889 -3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.184 -14.196 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.201 -11.880 -2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.643 -13.572 -2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 14 13.079 -11.664 -3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.172 -13.388 -3.777 1.00 0.00 H new ATOM 218 N ILE A 15 8.988 -10.404 -5.432 1.00 0.00 N ATOM 219 CA ILE A 15 8.542 -9.040 -5.381 1.00 0.00 C ATOM 220 C ILE A 15 7.111 -8.999 -4.935 1.00 0.00 C ATOM 221 O ILE A 15 6.189 -9.468 -5.622 1.00 0.00 O ATOM 222 CB ILE A 15 8.742 -8.297 -6.724 1.00 0.00 C ATOM 223 CG1 ILE A 15 10.207 -8.446 -7.198 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.388 -6.817 -6.556 1.00 0.00 C ATOM 225 CD1 ILE A 15 10.516 -7.813 -8.541 1.00 0.00 C ATOM 0 H ILE A 15 8.499 -10.985 -6.113 1.00 0.00 H new ATOM 0 HA ILE A 15 9.159 -8.510 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 15 8.085 -8.734 -7.476 1.00 0.00 H new ATOM 0 HG12 ILE A 15 10.862 -8.005 -6.447 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.450 -9.507 -7.250 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.531 -6.299 -7.504 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.347 -6.725 -6.245 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.034 -6.372 -5.799 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.567 -7.971 -8.785 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.892 -8.269 -9.310 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.311 -6.743 -8.495 1.00 0.00 H new ATOM 237 N GLN A 16 6.958 -8.439 -3.793 1.00 0.00 N ATOM 238 CA GLN A 16 5.721 -8.425 -3.059 1.00 0.00 C ATOM 239 C GLN A 16 4.829 -7.230 -3.376 1.00 0.00 C ATOM 240 O GLN A 16 5.137 -6.093 -2.993 1.00 0.00 O ATOM 241 CB GLN A 16 6.007 -8.496 -1.543 1.00 0.00 C ATOM 242 CG GLN A 16 7.485 -8.386 -1.107 1.00 0.00 C ATOM 243 CD GLN A 16 8.086 -6.962 -1.099 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.975 -6.688 -0.322 1.00 0.00 O ATOM 245 NE2 GLN A 16 7.593 -6.057 -1.919 1.00 0.00 N ATOM 0 H GLN A 16 7.716 -7.954 -3.313 1.00 0.00 H new ATOM 0 HA GLN A 16 5.164 -9.306 -3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.448 -7.698 -1.054 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.611 -9.439 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.579 -8.804 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.086 -9.009 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.845 -6.308 -2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.959 -5.105 -1.908 1.00 0.00 H new ATOM 254 N TYR A 17 3.723 -7.494 -4.023 1.00 0.00 N ATOM 255 CA TYR A 17 2.742 -6.481 -4.340 1.00 0.00 C ATOM 256 C TYR A 17 1.426 -6.821 -3.695 1.00 0.00 C ATOM 257 O TYR A 17 1.077 -7.994 -3.556 1.00 0.00 O ATOM 258 CB TYR A 17 2.569 -6.300 -5.851 1.00 0.00 C ATOM 259 CG TYR A 17 3.770 -5.693 -6.537 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.420 -4.601 -5.984 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.255 -6.204 -7.732 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.503 -4.037 -6.592 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.349 -5.634 -8.351 1.00 0.00 C ATOM 264 CZ TYR A 17 5.967 -4.548 -7.770 1.00 0.00 C ATOM 265 OH TYR A 17 7.060 -3.969 -8.368 1.00 0.00 O ATOM 0 H TYR A 17 3.473 -8.427 -4.349 1.00 0.00 H new ATOM 0 HA TYR A 17 3.104 -5.533 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.358 -7.270 -6.301 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.700 -5.668 -6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.062 -4.188 -5.053 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.771 -7.058 -8.183 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.993 -3.187 -6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.718 -6.036 -9.283 1.00 0.00 H new ATOM 0 HH TYR A 17 7.270 -4.446 -9.198 1.00 0.00 H new ATOM 275 N ARG A 18 0.741 -5.815 -3.248 1.00 0.00 N ATOM 276 CA ARG A 18 -0.519 -5.956 -2.622 1.00 0.00 C ATOM 277 C ARG A 18 -1.304 -4.695 -2.904 1.00 0.00 C ATOM 278 O ARG A 18 -0.771 -3.596 -2.756 1.00 0.00 O ATOM 279 CB ARG A 18 -0.284 -6.070 -1.126 1.00 0.00 C ATOM 280 CG ARG A 18 -1.474 -6.427 -0.291 1.00 0.00 C ATOM 281 CD ARG A 18 -1.867 -7.884 -0.463 1.00 0.00 C ATOM 282 NE ARG A 18 -2.817 -8.135 -1.563 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.617 -8.989 -2.585 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.378 -9.348 -2.945 1.00 0.00 N ATOM 285 NH2 ARG A 18 -3.661 -9.415 -3.287 1.00 0.00 N ATOM 0 H ARG A 18 1.060 -4.848 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.056 -6.832 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.489 -6.820 -0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.111 -5.119 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.254 -6.231 0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.314 -5.789 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.966 -8.472 -0.637 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.306 -8.241 0.468 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.697 -7.620 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.573 -8.974 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.240 -9.996 -3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.600 -9.095 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.524 -10.062 -4.064 1.00 0.00 H new ATOM 299 N VAL A 19 -2.510 -4.833 -3.373 1.00 0.00 N ATOM 300 CA VAL A 19 -3.365 -3.679 -3.549 1.00 0.00 C ATOM 301 C VAL A 19 -3.857 -3.197 -2.206 1.00 0.00 C ATOM 302 O VAL A 19 -4.084 -4.003 -1.294 1.00 0.00 O ATOM 303 CB VAL A 19 -4.556 -3.931 -4.514 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.065 -4.220 -5.910 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.446 -5.057 -4.032 1.00 0.00 C ATOM 0 H VAL A 19 -2.928 -5.724 -3.641 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.759 -2.905 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.152 -3.018 -4.530 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.917 -4.393 -6.567 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.491 -3.369 -6.277 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.431 -5.107 -5.897 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.266 -5.200 -4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.864 -5.976 -3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.850 -4.807 -3.051 1.00 0.00 H new ATOM 315 N CYS A 20 -3.953 -1.907 -2.053 1.00 0.00 N ATOM 316 CA CYS A 20 -4.431 -1.334 -0.820 1.00 0.00 C ATOM 317 C CYS A 20 -5.895 -1.650 -0.626 1.00 0.00 C ATOM 318 O CYS A 20 -6.687 -1.542 -1.574 1.00 0.00 O ATOM 319 CB CYS A 20 -4.206 0.169 -0.769 1.00 0.00 C ATOM 320 SG CYS A 20 -4.947 0.970 0.702 1.00 0.00 S ATOM 0 H CYS A 20 -3.706 -1.225 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.858 -1.781 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.134 0.368 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.624 0.622 -1.668 1.00 0.00 H new ATOM 325 N GLU A 21 -6.243 -2.008 0.601 1.00 0.00 N ATOM 326 CA GLU A 21 -7.590 -2.404 0.973 1.00 0.00 C ATOM 327 C GLU A 21 -8.607 -1.300 0.651 1.00 0.00 C ATOM 328 O GLU A 21 -9.707 -1.584 0.201 1.00 0.00 O ATOM 329 CB GLU A 21 -7.654 -2.731 2.465 1.00 0.00 C ATOM 330 CG GLU A 21 -6.653 -3.771 2.952 1.00 0.00 C ATOM 331 CD GLU A 21 -6.848 -5.131 2.340 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.731 -5.881 2.811 1.00 0.00 O ATOM 333 OE2 GLU A 21 -6.109 -5.503 1.410 1.00 0.00 O ATOM 0 H GLU A 21 -5.584 -2.031 1.379 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.844 -3.290 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.498 -1.811 3.028 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.659 -3.082 2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.644 -3.423 2.729 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.729 -3.856 4.036 1.00 0.00 H new ATOM 340 N LYS A 22 -8.239 -0.040 0.866 1.00 0.00 N ATOM 341 CA LYS A 22 -9.175 1.035 0.575 1.00 0.00 C ATOM 342 C LYS A 22 -8.865 1.814 -0.712 1.00 0.00 C ATOM 343 O LYS A 22 -9.779 2.175 -1.437 1.00 0.00 O ATOM 344 CB LYS A 22 -9.425 1.975 1.779 1.00 0.00 C ATOM 345 CG LYS A 22 -8.201 2.686 2.357 1.00 0.00 C ATOM 346 CD LYS A 22 -8.618 3.726 3.411 1.00 0.00 C ATOM 347 CE LYS A 22 -9.304 3.106 4.645 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.356 2.454 5.576 1.00 0.00 N ATOM 0 H LYS A 22 -7.332 0.253 1.228 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.115 0.519 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.148 2.733 1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.889 1.393 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.530 1.955 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.648 3.176 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.736 4.279 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.295 4.446 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.849 3.885 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.039 2.373 4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.879 2.058 6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.853 1.690 5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.669 3.155 5.919 1.00 0.00 H new ATOM 362 N CYS A 23 -7.596 2.051 -1.020 1.00 0.00 N ATOM 363 CA CYS A 23 -7.269 2.838 -2.226 1.00 0.00 C ATOM 364 C CYS A 23 -7.342 1.997 -3.509 1.00 0.00 C ATOM 365 O CYS A 23 -7.466 2.544 -4.604 1.00 0.00 O ATOM 366 CB CYS A 23 -5.887 3.490 -2.126 1.00 0.00 C ATOM 367 SG CYS A 23 -5.606 4.468 -0.622 1.00 0.00 S ATOM 0 H CYS A 23 -6.794 1.727 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.026 3.620 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.129 2.709 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.743 4.135 -2.993 1.00 0.00 H new ATOM 372 N GLY A 24 -7.217 0.677 -3.385 1.00 0.00 N ATOM 373 CA GLY A 24 -7.281 -0.203 -4.552 1.00 0.00 C ATOM 374 C GLY A 24 -5.956 -0.326 -5.303 1.00 0.00 C ATOM 375 O GLY A 24 -5.700 -1.334 -5.937 1.00 0.00 O ATOM 0 H GLY A 24 -7.072 0.196 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.600 -1.195 -4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.043 0.171 -5.236 1.00 0.00 H new ATOM 379 N LYS A 25 -5.127 0.705 -5.230 1.00 0.00 N ATOM 380 CA LYS A 25 -3.834 0.728 -5.903 1.00 0.00 C ATOM 381 C LYS A 25 -2.874 -0.332 -5.399 1.00 0.00 C ATOM 382 O LYS A 25 -2.811 -0.576 -4.191 1.00 0.00 O ATOM 383 CB LYS A 25 -3.180 2.054 -5.730 1.00 0.00 C ATOM 384 CG LYS A 25 -3.919 3.176 -6.381 1.00 0.00 C ATOM 385 CD LYS A 25 -3.089 4.380 -6.270 1.00 0.00 C ATOM 386 CE LYS A 25 -3.867 5.639 -6.606 1.00 0.00 C ATOM 387 NZ LYS A 25 -3.025 6.851 -6.530 1.00 0.00 N ATOM 0 H LYS A 25 -5.332 1.553 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.048 0.525 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.082 2.265 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.171 2.008 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.120 2.945 -7.427 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.884 3.330 -5.897 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.695 4.457 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.233 4.293 -6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.283 5.550 -7.609 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.708 5.739 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.597 7.687 -6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.648 6.952 -5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.237 6.769 -7.203 1.00 0.00 H new ATOM 401 N PRO A 26 -2.127 -0.986 -6.307 1.00 0.00 N ATOM 402 CA PRO A 26 -1.106 -1.959 -5.940 1.00 0.00 C ATOM 403 C PRO A 26 0.174 -1.280 -5.472 1.00 0.00 C ATOM 404 O PRO A 26 0.714 -0.375 -6.142 1.00 0.00 O ATOM 405 CB PRO A 26 -0.849 -2.732 -7.233 1.00 0.00 C ATOM 406 CG PRO A 26 -1.168 -1.759 -8.322 1.00 0.00 C ATOM 407 CD PRO A 26 -2.244 -0.843 -7.778 1.00 0.00 C ATOM 0 HA PRO A 26 -1.428 -2.594 -5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.185 -3.070 -7.294 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.479 -3.619 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.282 -1.191 -8.606 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.515 -2.277 -9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.086 0.189 -8.092 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.233 -1.136 -8.130 1.00 0.00 H new ATOM 415 N LEU A 27 0.639 -1.680 -4.336 1.00 0.00 N ATOM 416 CA LEU A 27 1.862 -1.177 -3.792 1.00 0.00 C ATOM 417 C LEU A 27 2.721 -2.329 -3.355 1.00 0.00 C ATOM 418 O LEU A 27 2.237 -3.459 -3.227 1.00 0.00 O ATOM 419 CB LEU A 27 1.634 -0.220 -2.603 1.00 0.00 C ATOM 420 CG LEU A 27 0.812 -0.759 -1.422 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.202 -0.042 -0.162 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.671 -0.541 -1.663 1.00 0.00 C ATOM 0 H LEU A 27 0.176 -2.374 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 27 2.358 -0.604 -4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.609 0.089 -2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.140 0.676 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 27 1.012 -1.826 -1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.616 -0.428 0.672 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.262 -0.202 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.011 1.025 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.238 -0.929 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.869 0.525 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.973 -1.063 -2.571 1.00 0.00 H new ATOM 434 N ALA A 28 3.972 -2.059 -3.142 1.00 0.00 N ATOM 435 CA ALA A 28 4.887 -3.052 -2.668 1.00 0.00 C ATOM 436 C ALA A 28 4.810 -3.116 -1.162 1.00 0.00 C ATOM 437 O ALA A 28 4.577 -2.093 -0.507 1.00 0.00 O ATOM 438 CB ALA A 28 6.302 -2.721 -3.109 1.00 0.00 C ATOM 0 H ALA A 28 4.389 -1.140 -3.292 1.00 0.00 H new ATOM 0 HA ALA A 28 4.618 -4.021 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.986 -3.485 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.346 -2.689 -4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.591 -1.751 -2.706 1.00 0.00 H new ATOM 444 N LEU A 29 5.006 -4.297 -0.607 1.00 0.00 N ATOM 445 CA LEU A 29 4.992 -4.466 0.864 1.00 0.00 C ATOM 446 C LEU A 29 6.115 -3.689 1.542 1.00 0.00 C ATOM 447 O LEU A 29 6.053 -3.399 2.724 1.00 0.00 O ATOM 448 CB LEU A 29 5.017 -5.945 1.301 1.00 0.00 C ATOM 449 CG LEU A 29 3.670 -6.705 1.322 1.00 0.00 C ATOM 450 CD1 LEU A 29 2.692 -6.056 2.293 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.045 -6.820 -0.055 1.00 0.00 C ATOM 0 H LEU A 29 5.176 -5.155 -1.131 1.00 0.00 H new ATOM 0 HA LEU A 29 4.041 -4.048 1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.695 -6.481 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.446 -5.993 2.302 1.00 0.00 H new ATOM 0 HG LEU A 29 3.890 -7.716 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.753 -6.610 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.115 -6.067 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.507 -5.026 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.102 -7.362 0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.861 -5.823 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.722 -7.358 -0.718 1.00 0.00 H new ATOM 463 N THR A 30 7.107 -3.322 0.778 1.00 0.00 N ATOM 464 CA THR A 30 8.216 -2.559 1.258 1.00 0.00 C ATOM 465 C THR A 30 7.897 -1.052 1.348 1.00 0.00 C ATOM 466 O THR A 30 8.726 -0.261 1.791 1.00 0.00 O ATOM 467 CB THR A 30 9.403 -2.805 0.342 1.00 0.00 C ATOM 468 OG1 THR A 30 8.909 -3.073 -0.999 1.00 0.00 O ATOM 469 CG2 THR A 30 10.230 -3.975 0.831 1.00 0.00 C ATOM 0 H THR A 30 7.164 -3.552 -0.214 1.00 0.00 H new ATOM 0 HA THR A 30 8.448 -2.883 2.273 1.00 0.00 H new ATOM 0 HB THR A 30 10.041 -1.922 0.338 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.666 -3.232 -1.601 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.074 -4.131 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.600 -3.765 1.835 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.613 -4.873 0.853 1.00 0.00 H new ATOM 477 N ALA A 31 6.691 -0.672 0.945 1.00 0.00 N ATOM 478 CA ALA A 31 6.271 0.719 0.986 1.00 0.00 C ATOM 479 C ALA A 31 4.919 0.857 1.686 1.00 0.00 C ATOM 480 O ALA A 31 4.335 1.951 1.737 1.00 0.00 O ATOM 481 CB ALA A 31 6.195 1.284 -0.426 1.00 0.00 C ATOM 0 H ALA A 31 5.985 -1.313 0.584 1.00 0.00 H new ATOM 0 HA ALA A 31 7.009 1.285 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.879 2.326 -0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.176 1.220 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.475 0.710 -1.009 1.00 0.00 H new ATOM 487 N ILE A 32 4.428 -0.244 2.248 1.00 0.00 N ATOM 488 CA ILE A 32 3.093 -0.262 2.816 1.00 0.00 C ATOM 489 C ILE A 32 2.967 0.611 4.067 1.00 0.00 C ATOM 490 O ILE A 32 1.954 1.271 4.238 1.00 0.00 O ATOM 491 CB ILE A 32 2.515 -1.707 3.053 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.028 -1.628 3.461 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.320 -2.469 4.107 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.341 -2.970 3.609 1.00 0.00 C ATOM 0 H ILE A 32 4.934 -1.127 2.320 1.00 0.00 H new ATOM 0 HA ILE A 32 2.464 0.186 2.046 1.00 0.00 H new ATOM 0 HB ILE A 32 2.596 -2.257 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.953 -1.090 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.491 -1.040 2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.892 -3.462 4.244 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.355 -2.562 3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.288 -1.926 5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.699 -2.817 3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.379 -3.505 2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.848 -3.555 4.376 1.00 0.00 H new ATOM 506 N VAL A 33 4.007 0.654 4.902 1.00 0.00 N ATOM 507 CA VAL A 33 3.977 1.474 6.125 1.00 0.00 C ATOM 508 C VAL A 33 3.776 2.949 5.768 1.00 0.00 C ATOM 509 O VAL A 33 2.813 3.596 6.239 1.00 0.00 O ATOM 510 CB VAL A 33 5.268 1.292 6.977 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.249 2.201 8.208 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.407 -0.159 7.415 1.00 0.00 C ATOM 0 H VAL A 33 4.875 0.138 4.760 1.00 0.00 H new ATOM 0 HA VAL A 33 3.136 1.135 6.730 1.00 0.00 H new ATOM 0 HB VAL A 33 6.121 1.568 6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.162 2.053 8.784 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.185 3.242 7.891 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.386 1.957 8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.313 -0.274 8.010 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.541 -0.443 8.013 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.466 -0.800 6.536 1.00 0.00 H new ATOM 522 N ASP A 34 4.646 3.449 4.894 1.00 0.00 N ATOM 523 CA ASP A 34 4.560 4.823 4.399 1.00 0.00 C ATOM 524 C ASP A 34 3.194 5.076 3.806 1.00 0.00 C ATOM 525 O ASP A 34 2.506 6.030 4.176 1.00 0.00 O ATOM 526 CB ASP A 34 5.646 5.085 3.347 1.00 0.00 C ATOM 527 CG ASP A 34 5.480 6.419 2.635 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.884 7.473 3.185 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.979 6.432 1.483 1.00 0.00 O ATOM 0 H ASP A 34 5.427 2.917 4.510 1.00 0.00 H new ATOM 0 HA ASP A 34 4.716 5.503 5.236 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.624 5.056 3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.630 4.282 2.610 1.00 0.00 H new ATOM 534 N HIS A 35 2.772 4.174 2.941 1.00 0.00 N ATOM 535 CA HIS A 35 1.494 4.301 2.303 1.00 0.00 C ATOM 536 C HIS A 35 0.335 4.342 3.316 1.00 0.00 C ATOM 537 O HIS A 35 -0.491 5.235 3.248 1.00 0.00 O ATOM 538 CB HIS A 35 1.263 3.224 1.223 1.00 0.00 C ATOM 539 CG HIS A 35 -0.102 3.321 0.617 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.406 4.152 -0.422 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.256 2.806 1.037 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.705 4.159 -0.617 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.261 3.347 0.294 1.00 0.00 N ATOM 0 H HIS A 35 3.303 3.347 2.669 1.00 0.00 H new ATOM 0 HA HIS A 35 1.508 5.264 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.015 3.328 0.441 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.395 2.235 1.663 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.272 4.686 -0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.375 2.083 1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.231 4.719 -1.376 1.00 0.00 H new ATOM 551 N LEU A 36 0.282 3.403 4.251 1.00 0.00 N ATOM 552 CA LEU A 36 -0.836 3.362 5.194 1.00 0.00 C ATOM 553 C LEU A 36 -0.849 4.568 6.127 1.00 0.00 C ATOM 554 O LEU A 36 -1.890 4.955 6.629 1.00 0.00 O ATOM 555 CB LEU A 36 -0.983 1.989 5.934 1.00 0.00 C ATOM 556 CG LEU A 36 0.197 1.456 6.780 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.407 2.252 8.065 1.00 0.00 C ATOM 558 CD2 LEU A 36 -0.002 -0.018 7.098 1.00 0.00 C ATOM 0 H LEU A 36 0.982 2.672 4.379 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.741 3.441 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.850 2.062 6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.214 1.235 5.182 1.00 0.00 H new ATOM 0 HG LEU A 36 1.098 1.579 6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.248 1.834 8.619 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.617 3.293 7.818 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.493 2.199 8.677 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.837 -0.378 7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.928 -0.147 7.659 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.058 -0.586 6.169 1.00 0.00 H new ATOM 570 N GLU A 37 0.300 5.174 6.327 1.00 0.00 N ATOM 571 CA GLU A 37 0.356 6.373 7.120 1.00 0.00 C ATOM 572 C GLU A 37 0.035 7.620 6.260 1.00 0.00 C ATOM 573 O GLU A 37 -0.508 8.604 6.764 1.00 0.00 O ATOM 574 CB GLU A 37 1.727 6.518 7.783 1.00 0.00 C ATOM 575 CG GLU A 37 1.831 7.699 8.735 1.00 0.00 C ATOM 576 CD GLU A 37 3.196 7.848 9.328 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.069 8.462 8.672 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.431 7.369 10.463 1.00 0.00 O ATOM 0 H GLU A 37 1.196 4.858 5.955 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.399 6.296 7.902 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.954 5.603 8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.485 6.622 7.007 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.570 8.613 8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.103 7.578 9.537 1.00 0.00 H new ATOM 585 N ASN A 38 0.288 7.542 4.959 1.00 0.00 N ATOM 586 CA ASN A 38 0.171 8.675 4.071 1.00 0.00 C ATOM 587 C ASN A 38 -1.179 8.733 3.489 1.00 0.00 C ATOM 588 O ASN A 38 -1.654 9.808 3.079 1.00 0.00 O ATOM 589 CB ASN A 38 1.222 8.560 2.950 1.00 0.00 C ATOM 590 CG ASN A 38 1.086 9.592 1.831 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.383 9.358 0.835 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.763 10.702 1.956 1.00 0.00 N ATOM 0 H ASN A 38 0.581 6.682 4.495 1.00 0.00 H new ATOM 0 HA ASN A 38 0.343 9.590 4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.214 8.653 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.159 7.563 2.514 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.724 11.409 1.222 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.331 10.862 2.788 1.00 0.00 H new ATOM 599 N HIS A 39 -1.835 7.616 3.474 1.00 0.00 N ATOM 600 CA HIS A 39 -3.049 7.570 2.786 1.00 0.00 C ATOM 601 C HIS A 39 -4.186 8.251 3.544 1.00 0.00 C ATOM 602 O HIS A 39 -4.056 8.517 4.741 1.00 0.00 O ATOM 603 CB HIS A 39 -3.405 6.181 2.236 1.00 0.00 C ATOM 604 CG HIS A 39 -3.942 5.140 3.207 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.406 3.898 2.778 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.083 5.149 4.538 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.821 3.213 3.848 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.619 3.956 4.903 1.00 0.00 N ATOM 0 H HIS A 39 -1.544 6.749 3.926 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.897 8.173 1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.146 6.315 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.511 5.769 1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.818 5.959 5.202 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.248 2.221 3.841 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.833 3.680 5.861 1.00 0.00 H new ATOM 616 N CYS A 40 -5.259 8.527 2.851 1.00 0.00 N ATOM 617 CA CYS A 40 -6.419 9.179 3.423 1.00 0.00 C ATOM 618 C CYS A 40 -6.969 8.417 4.650 1.00 0.00 C ATOM 619 O CYS A 40 -7.321 7.234 4.569 1.00 0.00 O ATOM 620 CB CYS A 40 -7.483 9.364 2.336 1.00 0.00 C ATOM 621 SG CYS A 40 -7.854 7.863 1.393 1.00 0.00 S ATOM 0 H CYS A 40 -5.358 8.305 1.861 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.122 10.160 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.401 9.724 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.150 10.139 1.646 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.828 6.834 2.187 1.00 0.00 H new ATOM 627 N ALA A 41 -6.968 9.081 5.785 1.00 0.00 N ATOM 628 CA ALA A 41 -7.445 8.515 7.019 1.00 0.00 C ATOM 629 C ALA A 41 -8.790 9.096 7.363 1.00 0.00 C ATOM 630 O ALA A 41 -8.912 10.293 7.618 1.00 0.00 O ATOM 631 CB ALA A 41 -6.460 8.783 8.142 1.00 0.00 C ATOM 0 H ALA A 41 -6.631 10.040 5.874 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.543 7.437 6.894 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.837 8.348 9.068 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.497 8.335 7.896 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.338 9.859 8.270 1.00 0.00 H new ATOM 637 N GLY A 42 -9.791 8.278 7.335 1.00 0.00 N ATOM 638 CA GLY A 42 -11.121 8.702 7.681 1.00 0.00 C ATOM 639 C GLY A 42 -11.975 8.894 6.457 1.00 0.00 C ATOM 640 O GLY A 42 -13.181 8.619 6.479 1.00 0.00 O ATOM 0 H GLY A 42 -9.717 7.295 7.072 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.582 7.961 8.335 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.072 9.635 8.242 1.00 0.00 H new ATOM 644 N ALA A 43 -11.355 9.323 5.394 1.00 0.00 N ATOM 645 CA ALA A 43 -12.027 9.552 4.144 1.00 0.00 C ATOM 646 C ALA A 43 -11.443 8.639 3.081 1.00 0.00 C ATOM 647 O ALA A 43 -10.358 8.068 3.273 1.00 0.00 O ATOM 648 CB ALA A 43 -11.891 11.012 3.739 1.00 0.00 C ATOM 0 H ALA A 43 -10.356 9.526 5.370 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.088 9.328 4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.403 11.176 2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.336 11.645 4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.836 11.262 3.629 1.00 0.00 H new ATOM 654 N SER A 44 -12.145 8.482 2.003 1.00 0.00 N ATOM 655 CA SER A 44 -11.698 7.668 0.916 1.00 0.00 C ATOM 656 C SER A 44 -12.293 8.259 -0.359 1.00 0.00 C ATOM 657 O SER A 44 -13.348 7.771 -0.838 1.00 0.00 O ATOM 658 CB SER A 44 -12.138 6.192 1.138 1.00 0.00 C ATOM 659 OG SER A 44 -11.550 5.300 0.191 1.00 0.00 O ATOM 660 OXT SER A 44 -11.753 9.280 -0.850 1.00 0.00 O ATOM 0 H SER A 44 -13.054 8.920 1.851 1.00 0.00 H new ATOM 0 HA SER A 44 -10.611 7.659 0.842 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.862 5.881 2.146 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.224 6.125 1.070 1.00 0.00 H new ATOM 0 HG SER A 44 -11.854 4.386 0.370 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.274 3.194 0.809 1.00 0.00 ZN