USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 373 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 Set 1.1: A 25 LYS NZ :NH3+ 157:sc= -0.0643 (180deg=-0.492) USER MOD Set 1.2: A 40 TYR OH : rot -135:sc= -2.27! USER MOD Single : A 1 MET CE :methyl 165:sc= -0.0212 (180deg=-0.384) USER MOD Single : A 1 MET N :NH3+ -109:sc= 0.0461 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0465 X(o=-0.047,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.184) USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= -0.112 (180deg=-0.834) USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= -0.311 (180deg=-1.52!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= -0.182 (180deg=-1.04) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.895 X(o=-0.89,f=-0.69) USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 41 SER OG : rot 74:sc= 1.88 USER MOD Single : A 43 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0786) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.057 -12.881 8.056 1.00 0.00 N ATOM 2 CA MET A 1 -8.520 -12.499 6.725 1.00 0.00 C ATOM 3 C MET A 1 -9.705 -11.565 6.814 1.00 0.00 C ATOM 4 O MET A 1 -10.493 -11.605 7.769 1.00 0.00 O ATOM 5 CB MET A 1 -8.869 -13.772 5.904 1.00 0.00 C ATOM 6 CG MET A 1 -7.668 -14.525 5.294 1.00 0.00 C ATOM 7 SD MET A 1 -8.180 -16.173 4.780 1.00 0.00 S ATOM 8 CE MET A 1 -9.235 -15.703 3.401 1.00 0.00 C ATOM 0 H1 MET A 1 -7.144 -12.423 8.250 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.754 -12.578 8.766 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.943 -13.914 8.101 1.00 0.00 H new ATOM 0 HA MET A 1 -7.720 -11.964 6.213 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.416 -14.460 6.549 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.544 -13.488 5.097 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.276 -13.973 4.440 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.862 -14.596 6.024 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.439 -16.578 2.784 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.174 -15.301 3.782 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.733 -14.945 2.800 1.00 0.00 H new ATOM 20 N LYS A 2 -9.870 -10.725 5.808 1.00 0.00 N ATOM 21 CA LYS A 2 -10.873 -9.664 5.845 1.00 0.00 C ATOM 22 C LYS A 2 -11.760 -9.704 4.622 1.00 0.00 C ATOM 23 O LYS A 2 -11.298 -9.653 3.475 1.00 0.00 O ATOM 24 CB LYS A 2 -10.164 -8.286 5.969 1.00 0.00 C ATOM 25 CG LYS A 2 -10.024 -7.799 7.432 1.00 0.00 C ATOM 26 CD LYS A 2 -8.876 -8.440 8.218 1.00 0.00 C ATOM 27 CE LYS A 2 -8.801 -7.803 9.612 1.00 0.00 C ATOM 28 NZ LYS A 2 -7.750 -6.770 9.621 1.00 0.00 N ATOM 0 H LYS A 2 -9.321 -10.754 4.949 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.513 -9.818 6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.173 -8.353 5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.723 -7.545 5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.883 -6.718 7.428 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.959 -7.997 7.956 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.034 -9.515 8.304 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.934 -8.298 7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.762 -7.362 9.875 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.584 -8.565 10.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.697 -6.337 10.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.834 -7.204 9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.976 -6.039 8.917 1.00 0.00 H new ATOM 42 N LEU A 3 -13.056 -9.825 4.848 1.00 0.00 N ATOM 43 CA LEU A 3 -14.046 -9.709 3.782 1.00 0.00 C ATOM 44 C LEU A 3 -15.174 -8.762 4.128 1.00 0.00 C ATOM 45 O LEU A 3 -16.002 -8.422 3.260 1.00 0.00 O ATOM 46 CB LEU A 3 -14.611 -11.115 3.421 1.00 0.00 C ATOM 47 CG LEU A 3 -13.713 -12.070 2.590 1.00 0.00 C ATOM 48 CD1 LEU A 3 -13.557 -13.414 3.317 1.00 0.00 C ATOM 49 CD2 LEU A 3 -14.252 -12.309 1.170 1.00 0.00 C ATOM 0 H LEU A 3 -13.455 -10.006 5.769 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.535 -9.286 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.865 -11.622 4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.542 -10.970 2.872 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.743 -11.583 2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.925 -14.077 2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.098 -13.249 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.537 -13.871 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.583 -12.984 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.246 -12.753 1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.309 -11.359 0.638 1.00 0.00 H new ATOM 61 N LEU A 4 -15.236 -8.290 5.357 1.00 0.00 N ATOM 62 CA LEU A 4 -16.353 -7.469 5.818 1.00 0.00 C ATOM 63 C LEU A 4 -15.927 -6.560 6.947 1.00 0.00 C ATOM 64 O LEU A 4 -16.726 -6.187 7.817 1.00 0.00 O ATOM 65 CB LEU A 4 -17.551 -8.363 6.249 1.00 0.00 C ATOM 66 CG LEU A 4 -17.249 -9.638 7.082 1.00 0.00 C ATOM 67 CD1 LEU A 4 -16.229 -9.320 8.184 1.00 0.00 C ATOM 68 CD2 LEU A 4 -18.513 -10.252 7.707 1.00 0.00 C ATOM 0 H LEU A 4 -14.522 -8.460 6.065 1.00 0.00 H new ATOM 0 HA LEU A 4 -16.677 -6.842 4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -18.239 -7.744 6.825 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -18.079 -8.671 5.346 1.00 0.00 H new ATOM 0 HG LEU A 4 -16.837 -10.375 6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.025 -10.221 8.762 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.304 -8.962 7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.633 -8.551 8.842 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.242 -11.140 8.278 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -18.982 -9.524 8.369 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.212 -10.527 6.918 1.00 0.00 H new ATOM 80 N SER A 5 -14.663 -6.176 6.948 1.00 0.00 N ATOM 81 CA SER A 5 -14.094 -5.415 8.058 1.00 0.00 C ATOM 82 C SER A 5 -12.943 -4.551 7.599 1.00 0.00 C ATOM 83 O SER A 5 -11.796 -5.002 7.477 1.00 0.00 O ATOM 84 CB SER A 5 -13.669 -6.358 9.212 1.00 0.00 C ATOM 85 OG SER A 5 -13.428 -5.661 10.440 1.00 0.00 O ATOM 0 H SER A 5 -14.006 -6.376 6.194 1.00 0.00 H new ATOM 0 HA SER A 5 -14.868 -4.748 8.439 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.447 -7.104 9.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.766 -6.896 8.922 1.00 0.00 H new ATOM 0 HG SER A 5 -13.165 -6.302 11.134 1.00 0.00 H new ATOM 91 N SER A 6 -13.235 -3.298 7.304 1.00 0.00 N ATOM 92 CA SER A 6 -12.200 -2.310 7.014 1.00 0.00 C ATOM 93 C SER A 6 -11.560 -2.550 5.665 1.00 0.00 C ATOM 94 O SER A 6 -12.053 -3.319 4.831 1.00 0.00 O ATOM 95 CB SER A 6 -11.139 -2.286 8.146 1.00 0.00 C ATOM 96 OG SER A 6 -11.609 -1.645 9.337 1.00 0.00 O ATOM 0 H SER A 6 -14.187 -2.934 7.258 1.00 0.00 H new ATOM 0 HA SER A 6 -12.676 -1.330 6.971 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.844 -3.308 8.382 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.247 -1.771 7.790 1.00 0.00 H new ATOM 0 HG SER A 6 -10.903 -1.659 10.017 1.00 0.00 H new ATOM 102 N ILE A 7 -10.439 -1.891 5.426 1.00 0.00 N ATOM 103 CA ILE A 7 -9.788 -1.892 4.115 1.00 0.00 C ATOM 104 C ILE A 7 -8.453 -1.189 4.188 1.00 0.00 C ATOM 105 O ILE A 7 -8.204 -0.146 3.568 1.00 0.00 O ATOM 106 CB ILE A 7 -10.748 -1.282 3.009 1.00 0.00 C ATOM 107 CG1 ILE A 7 -10.434 -1.755 1.553 1.00 0.00 C ATOM 108 CG2 ILE A 7 -10.810 0.280 3.010 1.00 0.00 C ATOM 109 CD1 ILE A 7 -9.514 -0.838 0.722 1.00 0.00 C ATOM 0 H ILE A 7 -9.950 -1.339 6.131 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.587 -2.921 3.816 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.719 -1.678 3.305 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.976 -2.743 1.605 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.377 -1.869 1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.487 0.618 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.172 0.629 3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.814 0.684 2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.369 -1.269 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.972 0.146 0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.550 -0.742 1.221 1.00 0.00 H new ATOM 121 N GLU A 8 -7.533 -1.785 4.931 1.00 0.00 N ATOM 122 CA GLU A 8 -6.289 -1.105 5.293 1.00 0.00 C ATOM 123 C GLU A 8 -5.243 -1.100 4.204 1.00 0.00 C ATOM 124 O GLU A 8 -4.102 -0.653 4.431 1.00 0.00 O ATOM 125 CB GLU A 8 -5.733 -1.795 6.576 1.00 0.00 C ATOM 126 CG GLU A 8 -5.408 -0.883 7.805 1.00 0.00 C ATOM 127 CD GLU A 8 -5.768 0.602 7.722 1.00 0.00 C ATOM 128 OE1 GLU A 8 -4.863 1.347 7.030 1.00 0.00 O ATOM 129 OE2 GLU A 8 -6.777 1.071 8.231 1.00 0.00 O ATOM 0 H GLU A 8 -7.619 -2.734 5.296 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.521 -0.053 5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.457 -2.544 6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.822 -2.328 6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.918 -1.301 8.673 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.338 -0.955 7.999 1.00 0.00 H new ATOM 136 N GLN A 9 -5.581 -1.549 3.014 1.00 0.00 N ATOM 137 CA GLN A 9 -4.599 -1.723 1.947 1.00 0.00 C ATOM 138 C GLN A 9 -4.349 -0.443 1.179 1.00 0.00 C ATOM 139 O GLN A 9 -4.792 0.643 1.572 1.00 0.00 O ATOM 140 CB GLN A 9 -5.078 -2.875 1.028 1.00 0.00 C ATOM 141 CG GLN A 9 -4.575 -4.304 1.451 1.00 0.00 C ATOM 142 CD GLN A 9 -5.322 -5.538 0.934 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.718 -6.528 0.552 1.00 0.00 O ATOM 144 NE2 GLN A 9 -6.630 -5.536 0.874 1.00 0.00 N ATOM 0 H GLN A 9 -6.534 -1.804 2.753 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.635 -1.984 2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.168 -2.879 1.010 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.743 -2.673 0.010 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.535 -4.393 1.137 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.583 -4.347 2.540 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.154 -4.719 1.188 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.125 -6.351 0.513 1.00 0.00 H new ATOM 153 N ALA A 10 -3.602 -0.567 0.099 1.00 0.00 N ATOM 154 CA ALA A 10 -3.076 0.610 -0.609 1.00 0.00 C ATOM 155 C ALA A 10 -2.016 1.252 0.257 1.00 0.00 C ATOM 156 O ALA A 10 -2.356 1.777 1.349 1.00 0.00 O ATOM 157 CB ALA A 10 -4.234 1.581 -0.920 1.00 0.00 C ATOM 0 H ALA A 10 -3.340 -1.462 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.622 0.327 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.846 2.454 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.971 1.079 -1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.704 1.897 0.011 1.00 0.00 H new ATOM 163 N CYS A 11 -0.761 1.287 -0.130 1.00 0.00 N ATOM 164 CA CYS A 11 0.333 1.623 0.779 1.00 0.00 C ATOM 165 C CYS A 11 0.449 3.103 1.059 1.00 0.00 C ATOM 166 O CYS A 11 -0.260 3.948 0.502 1.00 0.00 O ATOM 167 CB CYS A 11 1.631 1.051 0.165 1.00 0.00 C ATOM 168 SG CYS A 11 2.003 1.893 -1.389 1.00 0.00 S ATOM 0 H CYS A 11 -0.460 1.084 -1.083 1.00 0.00 H new ATOM 0 HA CYS A 11 0.136 1.179 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.459 1.176 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.520 -0.019 -0.009 1.00 0.00 H new ATOM 173 N ASP A 12 1.365 3.436 1.962 1.00 0.00 N ATOM 174 CA ASP A 12 1.651 4.835 2.277 1.00 0.00 C ATOM 175 C ASP A 12 2.004 5.622 1.033 1.00 0.00 C ATOM 176 O ASP A 12 1.581 6.772 0.832 1.00 0.00 O ATOM 177 CB ASP A 12 2.767 4.930 3.350 1.00 0.00 C ATOM 178 CG ASP A 12 2.793 6.204 4.208 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.875 6.531 4.946 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.853 6.866 4.069 1.00 0.00 O ATOM 0 H ASP A 12 1.921 2.761 2.488 1.00 0.00 H new ATOM 0 HA ASP A 12 0.747 5.283 2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.672 4.073 4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.730 4.838 2.848 1.00 0.00 H new ATOM 185 N ILE A 13 2.823 5.033 0.179 1.00 0.00 N ATOM 186 CA ILE A 13 3.332 5.703 -1.015 1.00 0.00 C ATOM 187 C ILE A 13 2.256 6.037 -2.021 1.00 0.00 C ATOM 188 O ILE A 13 2.425 6.925 -2.865 1.00 0.00 O ATOM 189 CB ILE A 13 4.466 4.838 -1.711 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.879 5.049 -1.080 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.579 5.086 -3.247 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.298 6.526 -0.928 1.00 0.00 C ATOM 0 H ILE A 13 3.157 4.076 0.290 1.00 0.00 H new ATOM 0 HA ILE A 13 3.750 6.648 -0.668 1.00 0.00 H new ATOM 0 HB ILE A 13 4.145 3.811 -1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.899 4.576 -0.098 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.618 4.536 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.373 4.463 -3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.634 4.833 -3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.809 6.136 -3.430 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.291 6.578 -0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.315 7.002 -1.908 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.584 7.042 -0.286 1.00 0.00 H new ATOM 204 N CYS A 14 1.186 5.265 -2.021 1.00 0.00 N ATOM 205 CA CYS A 14 0.108 5.442 -2.988 1.00 0.00 C ATOM 206 C CYS A 14 -0.770 6.609 -2.595 1.00 0.00 C ATOM 207 O CYS A 14 -1.289 7.342 -3.448 1.00 0.00 O ATOM 208 CB CYS A 14 -0.652 4.110 -3.140 1.00 0.00 C ATOM 209 SG CYS A 14 0.228 3.023 -4.303 1.00 0.00 S ATOM 0 H CYS A 14 1.035 4.503 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 14 0.507 5.697 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.744 3.621 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.664 4.298 -3.499 1.00 0.00 H new ATOM 214 N ARG A 15 -0.981 6.791 -1.305 1.00 0.00 N ATOM 215 CA ARG A 15 -1.653 7.997 -0.817 1.00 0.00 C ATOM 216 C ARG A 15 -0.997 9.249 -1.350 1.00 0.00 C ATOM 217 O ARG A 15 -1.601 10.059 -2.077 1.00 0.00 O ATOM 218 CB ARG A 15 -1.690 7.995 0.733 1.00 0.00 C ATOM 219 CG ARG A 15 -1.086 6.812 1.533 1.00 0.00 C ATOM 220 CD ARG A 15 -0.461 7.287 2.860 1.00 0.00 C ATOM 221 NE ARG A 15 -1.455 7.118 3.949 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.872 8.077 4.766 1.00 0.00 C ATOM 223 NH1 ARG A 15 -1.466 9.311 4.716 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.733 7.757 5.665 1.00 0.00 N ATOM 0 H ARG A 15 -0.703 6.132 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.678 7.992 -1.187 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.185 8.901 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.735 8.084 1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.863 6.076 1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.327 6.314 0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.439 6.713 3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.161 8.332 2.782 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.851 6.187 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.782 9.595 4.015 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.831 9.995 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.069 6.796 5.730 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.080 8.464 6.313 1.00 0.00 H new ATOM 238 N LEU A 16 0.278 9.427 -1.062 1.00 0.00 N ATOM 239 CA LEU A 16 1.002 10.674 -1.293 1.00 0.00 C ATOM 240 C LEU A 16 1.063 10.985 -2.770 1.00 0.00 C ATOM 241 O LEU A 16 0.719 12.076 -3.241 1.00 0.00 O ATOM 242 CB LEU A 16 2.438 10.591 -0.693 1.00 0.00 C ATOM 243 CG LEU A 16 2.577 10.381 0.838 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.668 11.304 1.401 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.259 10.619 1.597 1.00 0.00 C ATOM 0 H LEU A 16 0.858 8.695 -0.651 1.00 0.00 H new ATOM 0 HA LEU A 16 0.466 11.481 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.961 9.775 -1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.962 11.511 -0.953 1.00 0.00 H new ATOM 0 HG LEU A 16 2.853 9.337 0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.757 11.148 2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.620 11.077 0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.402 12.343 1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.419 10.457 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.924 11.643 1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.500 9.926 1.235 1.00 0.00 H new ATOM 257 N LYS A 17 1.521 10.004 -3.533 1.00 0.00 N ATOM 258 CA LYS A 17 1.776 10.184 -4.960 1.00 0.00 C ATOM 259 C LYS A 17 0.494 10.185 -5.764 1.00 0.00 C ATOM 260 O LYS A 17 0.452 10.646 -6.911 1.00 0.00 O ATOM 261 CB LYS A 17 2.732 9.067 -5.461 1.00 0.00 C ATOM 262 CG LYS A 17 4.231 9.410 -5.275 1.00 0.00 C ATOM 263 CD LYS A 17 4.641 9.747 -3.838 1.00 0.00 C ATOM 264 CE LYS A 17 6.104 9.334 -3.620 1.00 0.00 C ATOM 265 NZ LYS A 17 6.966 10.078 -4.555 1.00 0.00 N ATOM 0 H LYS A 17 1.726 9.067 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 17 2.246 11.157 -5.102 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.510 8.143 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.538 8.880 -6.517 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.828 8.565 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.477 10.256 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.521 10.815 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.995 9.227 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.402 9.539 -2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.218 8.261 -3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.957 10.000 -4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.866 9.681 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.684 11.079 -4.565 1.00 0.00 H new ATOM 279 N LYS A 18 -0.554 9.635 -5.183 1.00 0.00 N ATOM 280 CA LYS A 18 -1.797 9.397 -5.915 1.00 0.00 C ATOM 281 C LYS A 18 -1.525 8.445 -7.073 1.00 0.00 C ATOM 282 O LYS A 18 -1.499 8.795 -8.257 1.00 0.00 O ATOM 283 CB LYS A 18 -2.450 10.705 -6.431 1.00 0.00 C ATOM 284 CG LYS A 18 -3.373 11.371 -5.375 1.00 0.00 C ATOM 285 CD LYS A 18 -3.527 12.887 -5.509 1.00 0.00 C ATOM 286 CE LYS A 18 -2.177 13.560 -5.223 1.00 0.00 C ATOM 287 NZ LYS A 18 -1.574 14.007 -6.491 1.00 0.00 N ATOM 0 H LYS A 18 -0.576 9.342 -4.206 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.509 8.950 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.668 11.408 -6.719 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.029 10.488 -7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.361 10.914 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.983 11.148 -4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.869 13.142 -6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.283 13.251 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.316 14.410 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.510 12.862 -4.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.546 13.856 -6.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.979 13.463 -7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.771 15.019 -6.631 1.00 0.00 H new ATOM 301 N LEU A 19 -1.290 7.200 -6.708 1.00 0.00 N ATOM 302 CA LEU A 19 -0.852 6.149 -7.619 1.00 0.00 C ATOM 303 C LEU A 19 -1.811 4.977 -7.557 1.00 0.00 C ATOM 304 O LEU A 19 -2.620 4.842 -6.630 1.00 0.00 O ATOM 305 CB LEU A 19 0.590 5.687 -7.271 1.00 0.00 C ATOM 306 CG LEU A 19 1.810 6.450 -7.856 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.393 7.854 -8.315 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.975 6.558 -6.857 1.00 0.00 C ATOM 0 H LEU A 19 -1.400 6.878 -5.746 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.846 6.548 -8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.684 5.708 -6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.680 4.645 -7.579 1.00 0.00 H new ATOM 0 HG LEU A 19 2.162 5.870 -8.709 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.259 8.376 -8.722 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.624 7.772 -9.083 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.999 8.412 -7.466 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.801 7.100 -7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.643 7.092 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.308 5.559 -6.578 1.00 0.00 H new ATOM 320 N LYS A 20 -1.720 4.103 -8.542 1.00 0.00 N ATOM 321 CA LYS A 20 -2.457 2.843 -8.530 1.00 0.00 C ATOM 322 C LYS A 20 -1.666 1.761 -7.829 1.00 0.00 C ATOM 323 O LYS A 20 -0.442 1.650 -7.988 1.00 0.00 O ATOM 324 CB LYS A 20 -2.797 2.423 -9.986 1.00 0.00 C ATOM 325 CG LYS A 20 -2.476 3.500 -11.052 1.00 0.00 C ATOM 326 CD LYS A 20 -1.647 3.002 -12.240 1.00 0.00 C ATOM 327 CE LYS A 20 -0.156 3.200 -11.936 1.00 0.00 C ATOM 328 NZ LYS A 20 0.122 4.638 -11.769 1.00 0.00 N ATOM 0 H LYS A 20 -1.139 4.240 -9.369 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.385 2.984 -7.976 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.246 1.514 -10.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.857 2.177 -10.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.414 3.910 -11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.940 4.319 -10.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.855 1.949 -12.427 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.921 3.547 -13.143 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.117 2.658 -11.031 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.449 2.793 -12.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.937 4.905 -12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.711 5.189 -12.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.336 4.837 -10.771 1.00 0.00 H new ATOM 342 N CYS A 21 -2.341 0.956 -7.030 1.00 0.00 N ATOM 343 CA CYS A 21 -1.674 -0.020 -6.171 1.00 0.00 C ATOM 344 C CYS A 21 -2.082 -1.439 -6.493 1.00 0.00 C ATOM 345 O CYS A 21 -2.983 -2.009 -5.856 1.00 0.00 O ATOM 346 CB CYS A 21 -1.979 0.351 -4.702 1.00 0.00 C ATOM 347 SG CYS A 21 -0.762 -0.359 -3.571 1.00 0.00 S ATOM 0 H CYS A 21 -3.358 0.955 -6.954 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.599 0.016 -6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.988 1.436 -4.594 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.975 -0.004 -4.436 1.00 0.00 H new ATOM 352 N SER A 22 -1.473 -2.031 -7.502 1.00 0.00 N ATOM 353 CA SER A 22 -1.612 -3.459 -7.784 1.00 0.00 C ATOM 354 C SER A 22 -1.619 -4.316 -6.534 1.00 0.00 C ATOM 355 O SER A 22 -2.205 -5.413 -6.515 1.00 0.00 O ATOM 356 CB SER A 22 -0.508 -3.920 -8.770 1.00 0.00 C ATOM 357 OG SER A 22 0.759 -3.302 -8.520 1.00 0.00 O ATOM 0 H SER A 22 -0.864 -1.539 -8.156 1.00 0.00 H new ATOM 0 HA SER A 22 -2.588 -3.597 -8.248 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.398 -5.002 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.821 -3.694 -9.789 1.00 0.00 H new ATOM 0 HG SER A 22 1.417 -3.630 -9.169 1.00 0.00 H new ATOM 363 N LYS A 23 -0.948 -3.884 -5.485 1.00 0.00 N ATOM 364 CA LYS A 23 -1.022 -4.475 -4.151 1.00 0.00 C ATOM 365 C LYS A 23 -0.076 -5.633 -3.941 1.00 0.00 C ATOM 366 O LYS A 23 -0.225 -6.394 -2.959 1.00 0.00 O ATOM 367 CB LYS A 23 -2.490 -4.906 -3.863 1.00 0.00 C ATOM 368 CG LYS A 23 -3.457 -3.705 -3.708 1.00 0.00 C ATOM 369 CD LYS A 23 -4.686 -3.957 -2.831 1.00 0.00 C ATOM 370 CE LYS A 23 -5.810 -2.997 -3.249 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.268 -3.346 -4.606 1.00 0.00 N ATOM 0 H LYS A 23 -0.314 -3.086 -5.532 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.703 -3.708 -3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.841 -5.545 -4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.515 -5.504 -2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.901 -2.865 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.795 -3.403 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.016 -4.990 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.435 -3.807 -1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.640 -3.061 -2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.452 -1.968 -3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.050 -2.565 -5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.783 -4.209 -4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.295 -3.510 -4.594 1.00 0.00 H new ATOM 385 N GLU A 24 0.868 -5.860 -4.834 1.00 0.00 N ATOM 386 CA GLU A 24 1.956 -6.800 -4.584 1.00 0.00 C ATOM 387 C GLU A 24 2.679 -6.538 -3.270 1.00 0.00 C ATOM 388 O GLU A 24 2.651 -5.450 -2.686 1.00 0.00 O ATOM 389 CB GLU A 24 2.983 -6.802 -5.759 1.00 0.00 C ATOM 390 CG GLU A 24 3.514 -5.462 -6.377 1.00 0.00 C ATOM 391 CD GLU A 24 4.825 -5.546 -7.179 1.00 0.00 C ATOM 392 OE1 GLU A 24 4.647 -5.893 -8.483 1.00 0.00 O ATOM 393 OE2 GLU A 24 5.831 -5.340 -6.718 1.00 0.00 O ATOM 0 H GLU A 24 0.908 -5.406 -5.746 1.00 0.00 H new ATOM 0 HA GLU A 24 1.489 -7.782 -4.510 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.854 -7.363 -5.419 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.534 -7.372 -6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.740 -5.058 -7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.655 -4.746 -5.568 1.00 0.00 H new ATOM 400 N LYS A 25 3.391 -7.561 -2.821 1.00 0.00 N ATOM 401 CA LYS A 25 3.980 -7.580 -1.487 1.00 0.00 C ATOM 402 C LYS A 25 5.406 -8.080 -1.492 1.00 0.00 C ATOM 403 O LYS A 25 5.791 -8.927 -2.319 1.00 0.00 O ATOM 404 CB LYS A 25 3.113 -8.515 -0.585 1.00 0.00 C ATOM 405 CG LYS A 25 1.593 -8.224 -0.618 1.00 0.00 C ATOM 406 CD LYS A 25 0.702 -9.418 -0.259 1.00 0.00 C ATOM 407 CE LYS A 25 0.865 -9.740 1.232 1.00 0.00 C ATOM 408 NZ LYS A 25 0.242 -8.673 2.035 1.00 0.00 N ATOM 0 H LYS A 25 3.577 -8.401 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 25 3.997 -6.558 -1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.277 -9.548 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.463 -8.430 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.379 -7.408 0.072 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.326 -7.876 -1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.340 -9.189 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.974 -10.284 -0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.402 -10.700 1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.922 -9.829 1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.001 -9.043 2.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.908 -7.881 2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.622 -8.341 1.560 1.00 0.00 H new ATOM 422 N PRO A 26 6.210 -7.591 -0.570 1.00 0.00 N ATOM 423 CA PRO A 26 5.871 -6.505 0.456 1.00 0.00 C ATOM 424 C PRO A 26 5.605 -5.126 -0.110 1.00 0.00 C ATOM 425 O PRO A 26 4.669 -4.421 0.318 1.00 0.00 O ATOM 426 CB PRO A 26 7.076 -6.411 1.383 1.00 0.00 C ATOM 427 CG PRO A 26 8.219 -6.801 0.426 1.00 0.00 C ATOM 428 CD PRO A 26 7.620 -7.994 -0.331 1.00 0.00 C ATOM 0 HA PRO A 26 4.940 -6.798 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.205 -5.408 1.791 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.998 -7.092 2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.483 -5.984 -0.246 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.125 -7.076 0.966 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.147 -8.179 -1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.680 -8.911 0.256 1.00 0.00 H new ATOM 436 N LYS A 27 6.418 -4.677 -1.043 1.00 0.00 N ATOM 437 CA LYS A 27 6.246 -3.385 -1.711 1.00 0.00 C ATOM 438 C LYS A 27 5.585 -3.596 -3.051 1.00 0.00 C ATOM 439 O LYS A 27 5.891 -4.583 -3.754 1.00 0.00 O ATOM 440 CB LYS A 27 7.631 -2.696 -1.861 1.00 0.00 C ATOM 441 CG LYS A 27 8.777 -3.468 -1.157 1.00 0.00 C ATOM 442 CD LYS A 27 10.073 -2.677 -0.964 1.00 0.00 C ATOM 443 CE LYS A 27 10.696 -3.049 0.389 1.00 0.00 C ATOM 444 NZ LYS A 27 12.053 -3.581 0.173 1.00 0.00 N ATOM 0 H LYS A 27 7.231 -5.199 -1.370 1.00 0.00 H new ATOM 0 HA LYS A 27 5.604 -2.734 -1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.867 -2.595 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.575 -1.688 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.424 -3.800 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.000 -4.364 -1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.771 -2.897 -1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.869 -1.607 -1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.736 -2.173 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.078 -3.792 0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.477 -3.834 1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.002 -4.427 -0.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.639 -2.859 -0.292 1.00 0.00 H new ATOM 458 N CYS A 28 4.660 -2.724 -3.413 1.00 0.00 N ATOM 459 CA CYS A 28 4.072 -2.785 -4.746 1.00 0.00 C ATOM 460 C CYS A 28 5.159 -2.756 -5.801 1.00 0.00 C ATOM 461 O CYS A 28 6.358 -2.628 -5.521 1.00 0.00 O ATOM 462 CB CYS A 28 3.054 -1.636 -4.959 1.00 0.00 C ATOM 463 SG CYS A 28 3.473 -0.035 -4.228 1.00 0.00 S ATOM 0 H CYS A 28 4.303 -1.977 -2.817 1.00 0.00 H new ATOM 0 HA CYS A 28 3.529 -3.725 -4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.919 -1.496 -6.031 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.093 -1.954 -4.555 1.00 0.00 H new ATOM 468 N ALA A 29 4.739 -2.833 -7.051 1.00 0.00 N ATOM 469 CA ALA A 29 5.644 -2.627 -8.180 1.00 0.00 C ATOM 470 C ALA A 29 6.255 -1.239 -8.079 1.00 0.00 C ATOM 471 O ALA A 29 7.421 -0.980 -8.386 1.00 0.00 O ATOM 472 CB ALA A 29 4.822 -2.794 -9.466 1.00 0.00 C ATOM 0 H ALA A 29 3.775 -3.037 -7.316 1.00 0.00 H new ATOM 0 HA ALA A 29 6.462 -3.348 -8.181 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.467 -2.647 -10.332 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.396 -3.797 -9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.019 -2.057 -9.483 1.00 0.00 H new ATOM 478 N LYS A 30 5.420 -0.296 -7.667 1.00 0.00 N ATOM 479 CA LYS A 30 5.805 1.084 -7.394 1.00 0.00 C ATOM 480 C LYS A 30 7.073 1.238 -6.577 1.00 0.00 C ATOM 481 O LYS A 30 8.116 1.685 -7.070 1.00 0.00 O ATOM 482 CB LYS A 30 4.640 1.774 -6.609 1.00 0.00 C ATOM 483 CG LYS A 30 4.208 3.158 -7.147 1.00 0.00 C ATOM 484 CD LYS A 30 4.499 3.401 -8.629 1.00 0.00 C ATOM 485 CE LYS A 30 4.520 4.903 -8.941 1.00 0.00 C ATOM 486 NZ LYS A 30 4.443 5.099 -10.400 1.00 0.00 N ATOM 0 H LYS A 30 4.428 -0.473 -7.509 1.00 0.00 H new ATOM 0 HA LYS A 30 6.000 1.543 -8.363 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.774 1.112 -6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.942 1.886 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.138 3.277 -6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.710 3.930 -6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.459 2.957 -8.893 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.741 2.909 -9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.682 5.400 -8.451 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.431 5.355 -8.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.457 6.116 -10.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.256 4.638 -10.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.561 4.681 -10.760 1.00 0.00 H new ATOM 500 N CYS A 31 6.965 0.943 -5.293 1.00 0.00 N ATOM 501 CA CYS A 31 8.039 1.233 -4.343 1.00 0.00 C ATOM 502 C CYS A 31 9.308 0.491 -4.700 1.00 0.00 C ATOM 503 O CYS A 31 10.411 1.054 -4.680 1.00 0.00 O ATOM 504 CB CYS A 31 7.528 0.960 -2.909 1.00 0.00 C ATOM 505 SG CYS A 31 6.049 1.947 -2.575 1.00 0.00 S ATOM 0 H CYS A 31 6.144 0.502 -4.878 1.00 0.00 H new ATOM 0 HA CYS A 31 8.314 2.287 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.301 -0.100 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.307 1.202 -2.185 1.00 0.00 H new ATOM 510 N LEU A 32 9.171 -0.760 -5.096 1.00 0.00 N ATOM 511 CA LEU A 32 10.335 -1.557 -5.497 1.00 0.00 C ATOM 512 C LEU A 32 11.060 -0.899 -6.657 1.00 0.00 C ATOM 513 O LEU A 32 12.294 -0.896 -6.743 1.00 0.00 O ATOM 514 CB LEU A 32 9.895 -3.007 -5.839 1.00 0.00 C ATOM 515 CG LEU A 32 10.917 -3.952 -6.525 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.106 -3.640 -8.019 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.273 -3.873 -5.807 1.00 0.00 C ATOM 0 H LEU A 32 8.278 -1.251 -5.152 1.00 0.00 H new ATOM 0 HA LEU A 32 11.037 -1.608 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.575 -3.483 -4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.019 -2.943 -6.484 1.00 0.00 H new ATOM 0 HG LEU A 32 10.511 -4.961 -6.452 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.832 -4.332 -8.446 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.153 -3.748 -8.537 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.468 -2.618 -8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.983 -4.540 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.648 -2.850 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.152 -4.173 -4.766 1.00 0.00 H new ATOM 529 N LYS A 33 10.285 -0.279 -7.528 1.00 0.00 N ATOM 530 CA LYS A 33 10.834 0.328 -8.743 1.00 0.00 C ATOM 531 C LYS A 33 11.601 1.599 -8.432 1.00 0.00 C ATOM 532 O LYS A 33 12.565 1.969 -9.113 1.00 0.00 O ATOM 533 CB LYS A 33 9.698 0.621 -9.761 1.00 0.00 C ATOM 534 CG LYS A 33 9.176 -0.639 -10.497 1.00 0.00 C ATOM 535 CD LYS A 33 8.439 -0.348 -11.809 1.00 0.00 C ATOM 536 CE LYS A 33 6.926 -0.435 -11.570 1.00 0.00 C ATOM 537 NZ LYS A 33 6.315 0.890 -11.787 1.00 0.00 N ATOM 0 H LYS A 33 9.275 -0.179 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 33 11.532 -0.384 -9.184 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.867 1.095 -9.238 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.060 1.337 -10.499 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.019 -1.297 -10.707 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.506 -1.182 -9.831 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.704 0.643 -12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.740 -1.063 -12.575 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.482 -1.167 -12.245 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.727 -0.777 -10.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.289 0.830 -11.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.731 1.577 -11.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.494 1.199 -12.764 1.00 0.00 H new ATOM 551 N ASN A 34 11.186 2.274 -7.379 1.00 0.00 N ATOM 552 CA ASN A 34 11.776 3.547 -6.975 1.00 0.00 C ATOM 553 C ASN A 34 12.530 3.436 -5.671 1.00 0.00 C ATOM 554 O ASN A 34 12.995 4.449 -5.116 1.00 0.00 O ATOM 555 CB ASN A 34 10.636 4.606 -6.846 1.00 0.00 C ATOM 556 CG ASN A 34 10.143 5.256 -8.142 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.753 6.159 -8.694 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.037 4.817 -8.681 1.00 0.00 N ATOM 0 H ASN A 34 10.428 1.959 -6.773 1.00 0.00 H new ATOM 0 HA ASN A 34 12.497 3.850 -7.735 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.784 4.130 -6.360 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.982 5.397 -6.180 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.695 5.228 -9.550 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.515 4.064 -8.233 1.00 0.00 H new ATOM 565 N ASN A 35 12.702 2.231 -5.163 1.00 0.00 N ATOM 566 CA ASN A 35 13.255 2.022 -3.826 1.00 0.00 C ATOM 567 C ASN A 35 12.622 2.954 -2.818 1.00 0.00 C ATOM 568 O ASN A 35 13.164 4.012 -2.464 1.00 0.00 O ATOM 569 CB ASN A 35 14.797 2.232 -3.874 1.00 0.00 C ATOM 570 CG ASN A 35 15.635 1.658 -2.726 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.037 0.945 -1.811 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.835 1.866 -2.629 1.00 0.00 N flip ATOM 0 H ASN A 35 12.466 1.370 -5.657 1.00 0.00 H new ATOM 0 HA ASN A 35 13.035 1.003 -3.508 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.165 1.800 -4.805 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.987 3.304 -3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.315 2.422 -3.337 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.357 1.484 -1.840 1.00 0.00 H new ATOM 579 N TRP A 36 11.450 2.588 -2.338 1.00 0.00 N ATOM 580 CA TRP A 36 10.630 3.436 -1.472 1.00 0.00 C ATOM 581 C TRP A 36 10.319 2.724 -0.177 1.00 0.00 C ATOM 582 O TRP A 36 10.787 1.602 0.083 1.00 0.00 O ATOM 583 CB TRP A 36 9.316 3.779 -2.237 1.00 0.00 C ATOM 584 CG TRP A 36 9.454 4.924 -3.246 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.494 5.880 -3.253 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.625 5.260 -4.295 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.321 6.826 -4.282 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.154 6.421 -4.912 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.456 4.641 -4.806 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.485 7.004 -6.010 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.845 5.204 -5.929 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.340 6.378 -6.512 1.00 0.00 C ATOM 0 H TRP A 36 11.028 1.681 -2.537 1.00 0.00 H new ATOM 0 HA TRP A 36 11.168 4.351 -1.224 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.972 2.888 -2.762 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.545 4.040 -1.512 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.319 5.885 -2.556 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.915 7.623 -4.510 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.048 3.757 -4.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.851 7.918 -6.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.976 4.726 -6.355 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.829 6.806 -7.362 1.00 0.00 H new ATOM 603 N GLU A 37 9.550 3.366 0.682 1.00 0.00 N ATOM 604 CA GLU A 37 9.070 2.734 1.909 1.00 0.00 C ATOM 605 C GLU A 37 7.594 2.426 1.834 1.00 0.00 C ATOM 606 O GLU A 37 6.741 3.218 2.252 1.00 0.00 O ATOM 607 CB GLU A 37 9.392 3.681 3.100 1.00 0.00 C ATOM 608 CG GLU A 37 9.421 3.061 4.536 1.00 0.00 C ATOM 609 CD GLU A 37 9.961 3.916 5.685 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.197 3.809 5.861 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.247 4.639 6.369 1.00 0.00 O ATOM 0 H GLU A 37 9.240 4.330 0.557 1.00 0.00 H new ATOM 0 HA GLU A 37 9.575 1.778 2.050 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.364 4.137 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.656 4.485 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.403 2.766 4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.016 2.149 4.492 1.00 0.00 H new ATOM 618 N CYS A 38 7.271 1.284 1.256 1.00 0.00 N ATOM 619 CA CYS A 38 5.915 0.746 1.272 1.00 0.00 C ATOM 620 C CYS A 38 5.470 0.439 2.682 1.00 0.00 C ATOM 621 O CYS A 38 5.691 -0.656 3.216 1.00 0.00 O ATOM 622 CB CYS A 38 5.866 -0.495 0.357 1.00 0.00 C ATOM 623 SG CYS A 38 4.150 -0.860 -0.099 1.00 0.00 S ATOM 0 H CYS A 38 7.942 0.698 0.759 1.00 0.00 H new ATOM 0 HA CYS A 38 5.215 1.488 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.460 -0.320 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.305 -1.352 0.868 1.00 0.00 H new ATOM 628 N ARG A 39 4.832 1.408 3.311 1.00 0.00 N ATOM 629 CA ARG A 39 4.209 1.212 4.617 1.00 0.00 C ATOM 630 C ARG A 39 2.722 0.968 4.471 1.00 0.00 C ATOM 631 O ARG A 39 1.868 1.846 4.637 1.00 0.00 O ATOM 632 CB ARG A 39 4.514 2.434 5.524 1.00 0.00 C ATOM 633 CG ARG A 39 5.153 2.059 6.892 1.00 0.00 C ATOM 634 CD ARG A 39 6.686 2.108 6.888 1.00 0.00 C ATOM 635 NE ARG A 39 7.191 0.844 6.291 1.00 0.00 N ATOM 636 CZ ARG A 39 8.306 0.217 6.639 1.00 0.00 C ATOM 637 NH1 ARG A 39 9.120 0.628 7.566 1.00 0.00 N ATOM 638 NH2 ARG A 39 8.596 -0.870 6.016 1.00 0.00 N ATOM 0 H ARG A 39 4.728 2.351 2.937 1.00 0.00 H new ATOM 0 HA ARG A 39 4.628 0.325 5.091 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.185 3.109 4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.588 2.981 5.704 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.778 2.739 7.657 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.831 1.056 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.037 2.966 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.065 2.227 7.903 1.00 0.00 H new ATOM 0 HE ARG A 39 6.631 0.423 5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.917 1.486 8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.961 0.092 7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.977 -1.219 5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.445 -1.383 6.254 1.00 0.00 H new ATOM 652 N TYR A 40 2.389 -0.284 4.198 1.00 0.00 N ATOM 653 CA TYR A 40 1.040 -0.670 3.797 1.00 0.00 C ATOM 654 C TYR A 40 0.609 -1.955 4.462 1.00 0.00 C ATOM 655 O TYR A 40 1.430 -2.826 4.785 1.00 0.00 O ATOM 656 CB TYR A 40 1.000 -0.871 2.253 1.00 0.00 C ATOM 657 CG TYR A 40 0.693 -2.279 1.713 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.695 -3.261 1.818 1.00 0.00 C ATOM 659 CD2 TYR A 40 -0.275 -2.414 0.703 1.00 0.00 C ATOM 660 CE1 TYR A 40 1.719 -4.351 0.937 1.00 0.00 C ATOM 661 CE2 TYR A 40 -0.245 -3.503 -0.172 1.00 0.00 C ATOM 662 CZ TYR A 40 0.630 -4.558 0.092 1.00 0.00 C ATOM 663 OH TYR A 40 0.408 -5.788 -0.459 1.00 0.00 O ATOM 0 H TYR A 40 3.045 -1.064 4.247 1.00 0.00 H new ATOM 0 HA TYR A 40 0.359 0.124 4.103 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.254 -0.188 1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.965 -0.563 1.852 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.452 -3.174 2.584 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -1.050 -1.668 0.602 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.567 -5.019 0.913 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.889 -3.528 -1.039 1.00 0.00 H new ATOM 0 HH TYR A 40 0.192 -5.686 -1.409 1.00 0.00 H new ATOM 673 N SER A 41 -0.685 -2.089 4.693 1.00 0.00 N ATOM 674 CA SER A 41 -1.237 -3.332 5.241 1.00 0.00 C ATOM 675 C SER A 41 -0.722 -3.570 6.639 1.00 0.00 C ATOM 676 O SER A 41 -0.124 -2.682 7.261 1.00 0.00 O ATOM 677 CB SER A 41 -0.937 -4.509 4.280 1.00 0.00 C ATOM 678 OG SER A 41 -1.299 -4.216 2.926 1.00 0.00 O ATOM 0 H SER A 41 -1.376 -1.361 4.513 1.00 0.00 H new ATOM 0 HA SER A 41 -2.321 -3.249 5.321 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.125 -4.749 4.325 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.478 -5.394 4.614 1.00 0.00 H new ATOM 0 HG SER A 41 -0.651 -3.588 2.543 1.00 0.00 H new ATOM 684 N PRO A 42 -0.933 -4.757 7.171 1.00 0.00 N ATOM 685 CA PRO A 42 -0.476 -5.228 8.555 1.00 0.00 C ATOM 686 C PRO A 42 0.781 -4.572 9.069 1.00 0.00 C ATOM 687 O PRO A 42 0.792 -3.910 10.119 1.00 0.00 O ATOM 688 CB PRO A 42 -0.228 -6.722 8.388 1.00 0.00 C ATOM 689 CG PRO A 42 -1.423 -7.102 7.496 1.00 0.00 C ATOM 690 CD PRO A 42 -1.641 -5.906 6.561 1.00 0.00 C ATOM 0 HA PRO A 42 -1.238 -4.968 9.289 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.729 -6.933 7.912 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.235 -7.253 9.340 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.215 -8.009 6.929 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.312 -7.297 8.095 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.251 -6.117 5.565 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.704 -5.691 6.448 1.00 0.00 H new ATOM 698 N LYS A 43 1.866 -4.710 8.329 1.00 0.00 N ATOM 699 CA LYS A 43 3.101 -3.985 8.619 1.00 0.00 C ATOM 700 C LYS A 43 3.467 -3.073 7.472 1.00 0.00 C ATOM 701 O LYS A 43 4.021 -3.507 6.415 1.00 0.00 O ATOM 702 CB LYS A 43 4.248 -4.990 8.915 1.00 0.00 C ATOM 703 CG LYS A 43 5.323 -4.429 9.881 1.00 0.00 C ATOM 704 CD LYS A 43 6.132 -5.486 10.641 1.00 0.00 C ATOM 705 CE LYS A 43 7.374 -4.825 11.253 1.00 0.00 C ATOM 706 NZ LYS A 43 8.417 -4.693 10.220 1.00 0.00 N ATOM 707 OXT LYS A 43 3.186 -1.844 7.628 1.00 0.00 O ATOM 0 H LYS A 43 1.922 -5.322 7.515 1.00 0.00 H new ATOM 0 HA LYS A 43 2.945 -3.365 9.502 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.824 -5.898 9.343 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.725 -5.272 7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.013 -3.808 9.310 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.833 -3.779 10.606 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.521 -5.936 11.424 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.428 -6.290 9.967 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.117 -3.844 11.654 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.745 -5.423 12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.346 -4.910 10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.221 -5.355 9.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.421 -3.720 9.853 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.303 0.958 -3.543 1.00 0.00 CD HETATM 723 CD CD A 45 4.032 0.688 -1.997 1.00 0.00 CD